positions
listlengths 3
180
| cell
listlengths 9
9
| atomic_numbers
listlengths 1
60
| pbc
listlengths 3
3
| material_id
stringlengths 4
18
| reduced_formula
stringlengths 1
18
| space_group
stringclasses 174
values | chemical_system
stringlengths 1
19
| num_sites
int64 1
20
| cif
stringlengths 689
3.84k
| energy_above_hull
float64 0
0.1
| dft_band_gap
float64 0
9.72
⌀ | dft_bulk_modulus
float64 0.54
401
⌀ | dft_mag_density
float64 -0.18
0.23
⌀ | hhi_score
float64 0
9.1k
| ml_bulk_modulus
float64 1.13
399
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
3.408958113490816,
2.3517158130926985,
5.722200924985835,
0,
0,
0,
0.4977950857182033,
0.34341066560203365,
1.5272992204816918,
1.5575769618939515,
3.1334168365700914,
3.133979881024527,
3.482300414765285,
0.34341066560203315,
3.1339798810245267,
3.335615812216347,
4.360020960583364,
8.310421968947143,
5.260339265087682,
1.5700147896153056,
8.310421968947143,
6.320121141263431,
4.360020960583364,
9.91710262948998
] |
[
5.031321041232067,
0,
2.7085648449858346,
1.786595185749565,
4.703431626185397,
2.7085648449858346,
0,
0,
6.02727216
] |
[
55,
15,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-675011
|
CsPF6
|
R-3m
|
Cs-F-P
| 8
|
# generated using pymatgen
data_CsPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71406291
_cell_length_b 5.71406291
_cell_length_c 6.02727216
_cell_angle_alpha 61.70461224
_cell_angle_beta 61.70461224
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPF6
_chemical_formula_sum 'Cs1 P1 F6'
_cell_volume 142.63222825
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.92698721 0.92698721 0.81222360 1
F F3 1 0.33380198 0.92698721 0.81222360 1
F F4 1 0.92698721 0.33380198 0.81222360 1
F F5 1 0.07301279 0.66619802 0.18777640 1
F F6 1 0.66619802 0.07301279 0.18777640 1
F F7 1 0.07301279 0.07301279 0.18777640 1
| 0
| 7.1409
| null | null | 4,053.64384
| 13.362438
|
[
2.2683745474342647,
2.5578042287314644,
2.037863083395795,
0,
0,
0,
0.7659340956923213,
1.3073739028891802,
4.547951344578104,
0.7478041617686789,
4.726978905782798,
0.2760477376748371,
-0.11400743975328301,
4.198917460332621,
3.3616643592411255,
3.7889449330998497,
0.3886295516801307,
3.799678429116754,
3.770814999176207,
3.8082345545737493,
-0.4722251777865132,
4.650756534621812,
0.9166909971303089,
0.714061807550465
] |
[
5.152537782256556,
0,
-0.5532124466042042,
-0.6157886873880272,
5.115608457462929,
-0.5532124466042042,
0,
0,
5.18215106
] |
[
55,
15,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002149486>
|
CsPF6
|
R-3
|
Cs-F-P
| 8
|
# generated using pymatgen
data_CsPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18215106
_cell_length_b 5.18215106
_cell_length_c 5.18215106
_cell_angle_alpha 96.12819910
_cell_angle_beta 96.12819910
_cell_angle_gamma 96.12819910
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsPF6
_chemical_formula_sum 'Cs1 P1 F6'
_cell_volume 136.59303360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.74443433 0.82080509 0.07596937 1
F F3 1 0.07596937 0.74443433 0.82080509 1
F F4 1 0.17919491 0.92403063 0.25556567 1
F F5 1 0.92403063 0.25556567 0.17919491 1
F F6 1 0.25556567 0.17919491 0.92403063 1
F F7 1 0.82080509 0.07596937 0.74443433 1
| 0.003254
| null | null | -0
| 4,053.64384
| 15.527568
|
[
1.911525239947216,
1.3399944506032007,
3.2010270652535526,
0.14886044358299183,
3.9515422063880177,
-0.24339864945969059,
-3.484398224692636,
5.162451977668229,
5.697267872545712,
0.5235660571206762,
4.225503959929913,
2.9358258135634823,
-2.8520049310098794,
4.225503959929913,
0.8713566996645707,
-0.7390448430784984,
1.094961960633146,
5.000294927764148,
1.5172938128876952,
1.0949619606331462,
0.0537288583267521,
-0.6461489887403993,
0.95732832750064,
1.056504921951999
] |
[
5.6319096440967495,
0,
-2.882096955538484,
-3.5253295927284487,
5.2230955115696345,
-0.5623287594264879,
0,
0,
6.32652267
] |
[
55,
55,
15,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm003469441>
|
Cs2PF5
|
I4mm
|
Cs-F-P
| 8
|
# generated using pymatgen
data_Cs2PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32652267
_cell_length_b 6.32652267
_cell_length_c 6.32652267
_cell_angle_alpha 95.09942695
_cell_angle_beta 117.10083190
_cell_angle_gamma 117.10083190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PF5
_chemical_formula_sum 'Cs2 P1 F5'
_cell_volume 186.10100349
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.24344822 0.74344822 1
Cs Cs1 1 0.50000000 0.74344822 0.24344822 1
P P2 1 1.00000000 0.01161065 0.01161065 1
F F3 1 0.59936526 0.79036149 0.79036149 1
F F4 1 0.00000000 0.19099623 0.79036149 1
F F5 1 1.00000000 0.79036149 0.19099623 1
F F6 1 0.40063474 0.19099623 0.19099623 1
F F7 1 1.00000000 0.81671246 0.81671246 1
| 0.076359
| null | null | 0.000002
| 4,837.755081
| 17.327597
|
[
2.23929791,
2.23929791,
5.844830558588973,
0,
0,
11.44084398628281,
-1.3711745089094287e-16,
2.23929791,
2.6910263877747016,
2.23929791,
0,
2.6910263877747016,
0,
0,
4.149752215587402,
-1.3711745089094287e-16,
2.23929791,
8.872351919289352,
2.23929791,
2.23929791,
1.0434815039362522,
2.23929791,
0,
8.872351919289352
] |
[
4.47859582,
0,
2.7423490178188574e-16,
-2.7423490178188574e-16,
4.47859582,
2.7423490178188574e-16,
0,
0,
11.46677679
] |
[
19,
63,
29,
29,
52,
52,
52,
52
] |
[
1,
1,
1
] |
mp-624928
|
KEu(CuTe2)2
|
P4mm
|
Cu-Eu-K-Te
| 8
|
# generated using pymatgen
data_KEu(CuTe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47859582
_cell_length_b 4.47859582
_cell_length_c 11.46677679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KEu(CuTe2)2
_chemical_formula_sum 'K1 Eu1 Cu2 Te4'
_cell_volume 229.99855032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50971870 1
Eu Eu1 1 0.00000000 0.00000000 0.99773844 1
Cu Cu2 1 0.00000000 0.50000000 0.23468028 1
Cu Cu3 1 0.50000000 0.00000000 0.23468028 1
Te Te4 1 0.00000000 0.00000000 0.36189352 1
Te Te5 1 0.00000000 0.50000000 0.77374419 1
Te Te6 1 0.50000000 0.50000000 0.09100042 1
Te Te7 1 0.50000000 0.00000000 0.77374419 1
| 0.015703
| 0
| null | null | 4,156.871988
| 22.512571
|
[
-1.2490350724074045e-15,
3.3202971268908956,
1.1550974528814986,
2.8754616599999996,
1.6601485634454476,
4.735864747118503,
0,
0,
0,
-6.412693260747005e-16,
1.708887337782964,
4.081930358579666,
1.3955218132743923,
4.126002021444861,
4.081930358579667,
-1.395521813274395,
4.126002021444861,
4.081930358579667,
2.875461659999999,
3.271558352553379,
1.8090318414203357,
1.479939846725606,
0.8544436688914819,
1.8090318414203348,
4.270983473274394,
0.854443668891482,
1.8090318414203361
] |
[
5.75092332,
0,
1.629103988342543e-15,
-2.875461660000002,
4.980445690336343,
3.521424917989935e-16,
0,
0,
5.8909622
] |
[
58,
58,
13,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003507056>
|
Ce2AlPd6
|
P-3m1
|
Al-Ce-Pd
| 9
|
# generated using pymatgen
data_Ce2AlPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75092332
_cell_length_b 5.75092332
_cell_length_c 5.89096220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2AlPd6
_chemical_formula_sum 'Ce2 Al1 Pd6'
_cell_volume 168.72988956
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.66666667 0.33333333 0.80392041 1
Ce Ce1 1 0.33333333 0.66666667 0.19607959 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.82844032 0.17155968 0.30708597 1
Pd Pd4 1 0.34311936 0.17155968 0.30708597 1
Pd Pd5 1 0.82844032 0.65688064 0.30708597 1
Pd Pd6 1 0.17155968 0.82844032 0.69291403 1
Pd Pd7 1 0.65688064 0.82844032 0.69291403 1
Pd Pd8 1 0.17155968 0.34311936 0.69291403 1
| 0.034582
| null | null | 0.007725
| 6,348.363988
| 107.137924
|
[
0.7971388141319998,
4.228454709708,
3.077288511393162e-16,
3.939340314132,
2.266927290292,
3.8303510000000003,
0.815897757087,
1.140712491458,
1.928589389202,
3.9580992570869995,
5.354669508542,
1.9017616107980004,
0.815897757087,
1.140712491458,
5.7321126107980005,
3.9580992570869995,
5.354669508542,
5.758940389202,
0.7717435416089997,
4.424608750726001,
3.8303510000000003,
3.9139450416090003,
2.070773249274,
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0.21696272917199985,
2.334661133788,
3.830351,
2.925157073589,
4.610811866520001,
3.8303510000000003,
6.067358573589,
1.88457013348,
4.869152019080001e-16,
3.113004163662,
1.032350033552,
5.945738946770001,
3.113004163662,
1.032350033552,
1.7149630532300002,
6.255205663662,
5.463031966448001,
2.1153879467700007,
3.359164229172,
4.160720866212,
4.604601606008952e-16,
6.255205663662,
5.463031966448001,
5.54531405323
] |
[
6.284403,
0,
3.848087009251012e-16,
-3.977274387769667e-16,
6.495382,
3.977274387769667e-16,
0,
0,
7.660702
] |
[
48,
48,
29,
29,
29,
29,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] |
mp-6449
|
CdCu2SiS4
|
Pmn2_1
|
Cd-Cu-S-Si
| 16
|
# generated using pymatgen
data_CdCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28440300
_cell_length_b 6.49538200
_cell_length_c 7.66070200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2SiS4
_chemical_formula_sum 'Cd2 Cu4 Si2 S8'
_cell_volume 312.70677701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.12684400 0.65099400 0.00000000 1
Cd Cd1 1 0.62684400 0.34900600 0.50000000 1
Cu Cu2 1 0.12982900 0.17561900 0.25175100 1
Cu Cu3 1 0.62982900 0.82438100 0.24824900 1
Cu Cu4 1 0.12982900 0.17561900 0.74824900 1
Cu Cu5 1 0.62982900 0.82438100 0.75175100 1
Si Si6 1 0.12280300 0.68119300 0.50000000 1
Si Si7 1 0.62280300 0.31880700 0.00000000 1
S S8 1 0.03452400 0.35943400 0.50000000 1
S S9 1 0.46546300 0.70986000 0.50000000 1
S S10 1 0.96546300 0.29014000 0.00000000 1
S S11 1 0.49535400 0.15893600 0.77613500 1
S S12 1 0.49535400 0.15893600 0.22386500 1
S S13 1 0.99535400 0.84106400 0.27613500 1
S S14 1 0.53452400 0.64056600 0.00000000 1
S S15 1 0.99535400 0.84106400 0.72386500 1
| 0
| 0.9803
| null | 0.00001
| 1,245.723553
| 60.005013
|
[
0,
0,
0,
3.4490958462419807,
1.2101647890707754,
0.9068067716539203,
0.4245840608431288,
3.630494367212326,
0.906806772043951,
1.9368399535425542,
2.420329578141551,
-2.3229986083460794,
3.28482144885279,
4.104805096069345,
-2.264425130906344,
2.7550739317854367,
0.7358540602137565,
3.063775668055073,
1.5935030751811048,
1.9912861765713303,
-0.23589911814864742,
0.11396135835088606,
2.849372979711772,
3.0637756683956625
] |
[
4.9613517389414055,
0,
-2.32299860873611,
-1.0876718318562968,
4.840659156283102,
-2.322998607956049,
0,
0,
6.459610760390031
] |
[
48,
29,
29,
14,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002242450>
|
CdCu2SiS4
|
I-42m
|
Cd-Cu-S-Si
| 8
|
# generated using pymatgen
data_CdCu2SiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47826009
_cell_length_b 5.47826009
_cell_length_c 6.45961076
_cell_angle_alpha 115.08988132
_cell_angle_beta 115.08988132
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2SiS4
_chemical_formula_sum 'Cd1 Cu2 Si1 S4'
_cell_volume 155.13538629
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 1.00000000 1
S S4 1 0.84798474 0.41136674 0.25935148 1
S S5 1 0.15201526 0.15201526 0.74064852 1
S S6 1 0.41136674 0.84798474 0.25935148 1
S S7 1 0.58863326 0.58863326 0.74064852 1
| 0.001993
| null | null | 0.000005
| 1,245.723553
| 65.382355
|
[
5.054236718544919,
3.5738850574051564,
8.75419479,
1.6847455728483043,
1.1912950191350524,
2.9180649299999994,
3.3694911456966117,
2.382590038270105,
5.83612986,
0,
0,
0,
5.238271585940577,
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4.303881365818594,
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3.704017360115393,
7.45454119534674,
2.4351009255746296,
3.7040173601153925,
4.21771852465326
] |
[
5.054236718544919,
0,
2.9180649300000003,
1.6847455728483065,
4.765180076540208,
2.9180649300000003,
0,
0,
5.83612986
] |
[
19,
19,
11,
13,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-6586
|
K2NaAlF6
|
Fm-3m
|
Al-F-K-Na
| 10
|
# generated using pymatgen
data_K2NaAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83612986
_cell_length_b 5.83612986
_cell_length_c 5.83612986
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlF6
_chemical_formula_sum 'K2 Na1 Al1 F6'
_cell_volume 140.55938319
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77730900 0.77730900 0.22269100 1
F F5 1 0.22269100 0.77730900 0.77730900 1
F F6 1 0.22269100 0.22269100 0.77730900 1
F F7 1 0.77730900 0.22269100 0.77730900 1
F F8 1 0.22269100 0.77730900 0.22269100 1
F F9 1 0.77730900 0.22269100 0.22269100 1
| 0
| 6.858
| null | -0
| 3,189.969064
| 51.956211
|
[
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[
6.165475931312309,
0,
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5.809088013411626,
3.541134453498029,
0,
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[
19,
19,
11,
13,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004497911>
|
K2NaAl3F12
|
R-3m
|
Al-F-K-Na
| 18
|
# generated using pymatgen
data_K2NaAl3F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11004407
_cell_length_b 7.11004407
_cell_length_c 7.13792816
_cell_angle_alpha 60.12914102
_cell_angle_beta 60.12914102
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAl3F12
_chemical_formula_sum 'K2 Na1 Al3 F12'
_cell_volume 255.65055294
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.36920404 0.36920404 0.89238788 1
K K1 1 0.63079596 0.63079596 0.10761212 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Al Al3 1 0.50000000 1.00000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.50000000 1
Al Al5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.70920471 0.70920471 0.49533438 1
F F7 1 0.10377830 0.10377830 0.19419183 1
F F8 1 0.59825157 0.10377830 0.19419183 1
F F9 1 0.08625619 0.70920471 0.49533438 1
F F10 1 0.10377830 0.59825157 0.19419183 1
F F11 1 0.70920471 0.08625619 0.49533438 1
F F12 1 0.29079529 0.29079529 0.50466562 1
F F13 1 0.89622170 0.89622170 0.80580817 1
F F14 1 0.40174843 0.89622170 0.80580817 1
F F15 1 0.91374381 0.29079529 0.50466562 1
F F16 1 0.89622170 0.40174843 0.80580817 1
F F17 1 0.29079529 0.91374381 0.50466562 1
| 0.009542
| null | null | -0
| 2,432.083693
| 48.130829
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[
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[
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[
19,
19,
19,
11,
11,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004677267>
|
K3Na2AlF9
|
P-3m1
|
Al-F-K-Na
| 15
|
# generated using pymatgen
data_K3Na2AlF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87185652
_cell_length_b 5.87185652
_cell_length_c 7.50681669
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Na2AlF9
_chemical_formula_sum 'K3 Na2 Al1 F9'
_cell_volume 224.14926202
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.31854624 1
K K1 1 0.00000000 0.00000000 0.00000000 1
K K2 1 0.66666667 0.33333333 0.68145376 1
Na Na3 1 0.33333333 0.66666667 0.80223191 1
Na Na4 1 0.66666667 0.33333333 0.19776809 1
Al Al5 1 0.00000000 0.00000000 0.50000000 1
F F6 1 0.85255735 0.14744265 0.35881224 1
F F7 1 0.29488530 0.14744265 0.35881224 1
F F8 1 0.85255735 0.70511470 0.35881224 1
F F9 1 0.14744265 0.29488530 0.64118776 1
F F10 1 0.70511470 0.85255735 0.64118776 1
F F11 1 0.14744265 0.85255735 0.64118776 1
F F12 1 0.00000000 0.50000000 0.00000000 1
F F13 1 0.50000000 0.00000000 0.00000000 1
F F14 1 0.50000000 0.50000000 0.00000000 1
| 0.030478
| null | null | 0.004226
| 3,186.158549
| 39.891502
|
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[
5.598406337501413,
0,
0.007225312796433529,
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5.717538,
3.50098230535168e-16,
0,
0,
7.96373363
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[
57,
57,
57,
57,
12,
12,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6732
|
La2MgIrO6
|
P2_1/c
|
Ir-La-Mg-O
| 20
|
# generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59841100
_cell_length_b 5.71753800
_cell_length_c 7.96373363
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.92605401
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgIrO6
_chemical_formula_sum 'La4 Mg2 Ir2 O12'
_cell_volume 254.91195397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.51095500 0.45143800 0.75078200 1
La La1 1 0.98904500 0.95143800 0.74921800 1
La La2 1 0.01095500 0.04856200 0.25078200 1
La La3 1 0.48904500 0.54856200 0.24921800 1
Mg Mg4 1 0.00000000 0.50000000 0.50000000 1
Mg Mg5 1 0.50000000 0.00000000 0.00000000 1
Ir Ir6 1 0.00000000 0.50000000 0.00000000 1
Ir Ir7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.91279600 0.47707800 0.24810400 1
O O9 1 0.58720400 0.97707800 0.25189600 1
O O10 1 0.08720400 0.52292200 0.75189600 1
O O11 1 0.41279600 0.02292200 0.74810400 1
O O12 1 0.79177300 0.20573700 0.54701900 1
O O13 1 0.70822700 0.70573700 0.95298100 1
O O14 1 0.20822700 0.79426300 0.45298100 1
O O15 1 0.29177300 0.29426300 0.04701900 1
O O16 1 0.20211100 0.78900500 0.04718200 1
O O17 1 0.29788900 0.28900500 0.45281800 1
O O18 1 0.79788900 0.21099500 0.95281800 1
O O19 1 0.70211100 0.71099500 0.54718200 1
| 0
| 0
| null | 0.007846
| 4,523.812613
| 149.270767
|
[
4.8636698013784,
3.4910865945084186,
8.10476480595981,
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[
4.902260841366279,
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2.6136127421574233,
1.5684291488855184,
4.644587318774346,
2.6136127421574233,
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0,
5.55545974
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[
57,
57,
12,
77,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002231934>
|
La2MgIrO6
|
R-3
|
Ir-La-Mg-O
| 10
|
# generated using pymatgen
data_La2MgIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55545974
_cell_length_b 5.55545974
_cell_length_c 5.55545974
_cell_angle_alpha 61.93594313
_cell_angle_beta 61.93594313
_cell_angle_gamma 61.93594313
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgIrO6
_chemical_formula_sum 'La2 Mg1 Ir1 O6'
_cell_volume 126.49214382
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.24835376 0.24835376 0.24835376 1
La La1 1 0.75164624 0.75164624 0.75164624 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.83325676 0.24782163 0.67072666 1
O O5 1 0.67072666 0.83325676 0.24782163 1
O O6 1 0.24782163 0.67072666 0.83325676 1
O O7 1 0.16674324 0.75217837 0.32927334 1
O O8 1 0.75217837 0.32927334 0.16674324 1
O O9 1 0.32927334 0.16674324 0.75217837 1
| 0.022441
| null | null | 0.007894
| 4,523.812613
| 147.968689
|
[
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3.6751053670572347,
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[
5.333816000172469,
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5.54266394,
3.3939028264352287e-16,
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0,
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[
11,
11,
11,
11,
30,
30,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6391
|
Na2ZnSiO4
|
Pc
|
Na-O-Si-Zn
| 16
|
# generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33388356
_cell_length_b 5.54266394
_cell_length_c 7.04154098
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.71162302
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSiO4
_chemical_formula_sum 'Na4 Zn2 Si2 O8'
_cell_volume 208.17294603
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.01154856 0.32793370 0.25286754 1
Na Na1 1 0.50718488 0.18136255 0.00808857 1
Na Na2 1 0.51154856 0.67206630 0.75286754 1
Na Na3 1 0.00718488 0.81863745 0.50808857 1
Zn Zn4 1 0.49929818 0.18798545 0.50225830 1
Zn Zn5 1 0.99929818 0.81201455 0.00225830 1
Si Si6 1 0.99579237 0.31195540 0.75473707 1
Si Si7 1 0.49579237 0.68804460 0.25473707 1
O O8 1 0.63408814 0.79092633 0.06065547 1
O O9 1 0.13408814 0.20907367 0.56065547 1
O O10 1 0.57711567 0.84218969 0.44681890 1
O O11 1 0.07711567 0.15781031 0.94681890 1
O O12 1 0.18901990 0.71068864 0.22805354 1
O O13 1 0.07455231 0.59929526 0.78202160 1
O O14 1 0.57455231 0.40070474 0.28202160 1
O O15 1 0.68901990 0.28931136 0.72805354 1
| 0
| 3.1743
| null | null | 1,019.06669
| 72.820282
|
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[
5.37715789,
0,
3.292559599249218e-16,
-3.769685953929422e-16,
6.15636436,
3.769685953929422e-16,
0,
0,
6.25519717
] |
[
11,
11,
11,
11,
30,
30,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004760910>
|
Na2ZnSiO4
|
Pmn2_1
|
Na-O-Si-Zn
| 16
|
# generated using pymatgen
data_Na2ZnSiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37715789
_cell_length_b 6.15636436
_cell_length_c 6.25519717
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnSiO4
_chemical_formula_sum 'Na4 Zn2 Si2 O8'
_cell_volume 207.07044120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.49114269 0.33187788 0.74627922 1
Na Na1 1 0.49114269 0.33187788 0.25372078 1
Na Na2 1 0.99114269 0.66812212 0.24627922 1
Na Na3 1 0.99114269 0.66812212 0.75372078 1
Zn Zn4 1 0.99960322 0.13928713 0.50000000 1
Zn Zn5 1 0.49960322 0.86071287 0.00000000 1
Si Si6 1 0.50143137 0.84219440 0.50000000 1
Si Si7 1 0.00143137 0.15780560 0.00000000 1
O O8 1 0.30552255 0.12991983 0.00000000 1
O O9 1 0.80552255 0.87008017 0.50000000 1
O O10 1 0.36417423 0.08161538 0.50000000 1
O O11 1 0.86417423 0.91838462 0.00000000 1
O O12 1 0.42346345 0.70148692 0.28106372 1
O O13 1 0.92346345 0.29851308 0.78106372 1
O O14 1 0.92346345 0.29851308 0.21893628 1
O O15 1 0.42346345 0.70148692 0.71893628 1
| 0.036815
| null | null | 0.00006
| 1,019.06669
| 68.960823
|
[
1.1592056865212568,
1.1851889422559312,
7.786472466560057,
2.75751933154268,
2.819328319212331,
4.771680745205859,
0,
0,
0,
3.5934540383279248,
1.6263585999173669,
10.386717536030453,
2.370409650737243,
0.3759000308167642,
2.171435675281044,
0.3232709797360127,
2.3781586615508954,
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1.546315367326694,
3.6286172306514977,
10.386717536484875,
1.7937621401478319,
1.8339687928209274,
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3.6331592183552597,
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2.122962877916105,
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0.9347931735313532,
3.003387946101196,
6.279076606110169,
2.981931844532584,
1.0011293153670655,
6.279076605655748
] |
[
4.005501180033199,
0,
-0.596316209798674,
-0.08877616196926201,
4.004517261468262,
-0.5963162088898308,
0,
0,
13.750785630454422
] |
[
57,
57,
57,
29,
29,
29,
29,
15,
15,
15,
15,
8,
8
] |
[
1,
1,
1
] |
mp-6309
|
La3Cu4(P2O)2
|
I4/mmm
|
Cu-La-O-P
| 13
|
# generated using pymatgen
data_La3Cu4(P2O)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04964600
_cell_length_b 4.04964600
_cell_length_c 13.75078563
_cell_angle_alpha 98.46767697
_cell_angle_beta 98.46767697
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cu4(P2O)2
_chemical_formula_sum 'La3 Cu4 P4 O2'
_cell_volume 220.56395760
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.29596300 0.29596300 0.59192600 1
La La1 1 0.70403700 0.70403700 0.40807400 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.40613100 0.90613100 0.81226200 1
Cu Cu4 1 0.09386900 0.59386900 0.18773800 1
Cu Cu5 1 0.59386900 0.09386900 0.18773800 1
Cu Cu6 1 0.90613100 0.40613100 0.81226200 1
P P7 1 0.45797500 0.45797500 0.91595000 1
P P8 1 0.13809600 0.13809600 0.27619200 1
P P9 1 0.86190400 0.86190400 0.72380800 1
P P10 1 0.54202500 0.54202500 0.08405000 1
O O11 1 0.75000000 0.25000000 0.50000000 1
O O12 1 0.25000000 0.75000000 0.50000000 1
| 0
| 0
| null | 0.00021
| 2,807.180859
| 85.897797
|
[
2.5846035,
1.5705843518633749,
2.720331895,
2.5846035,
3.1411687037267493,
-1.062865791490175e-15,
-9.656470998454424e-17,
1.5770213918294866,
0.9104937250905518,
2.5846035,
5.658429360034029e-34,
1.5826132016700231e-16,
5.169207,
3.1347316637606375,
3.630825620090552,
5.169207,
1.616392952816016e-16,
3.619676339818896
] |
[
5.169207,
0,
3.1652264033400463e-16,
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4.711753055590124,
-2.720331895000002,
0,
0,
5.44066379
] |
[
12,
12,
48,
48,
48,
48
] |
[
1,
1,
1
] |
mp-972954
|
MgCd2
|
P-62m
|
Cd-Mg
| 6
|
# generated using pymatgen
data_MgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16920700
_cell_length_b 5.44066379
_cell_length_c 5.44066379
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCd2
_chemical_formula_sum 'Mg2 Cd4'
_cell_volume 132.51295371
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.66666667 0.33333333 1
Mg Mg1 1 0.50000000 0.33333333 0.66666667 1
Cd Cd2 1 0.00000000 0.00000000 0.33469950 1
Cd Cd3 1 0.50000000 0.00000000 0.00000000 1
Cd Cd4 1 0.00000000 0.66530050 0.66530050 1
Cd Cd5 1 0.00000000 0.33469950 0.00000000 1
| 0.045124
| 0
| 43.077997
| -0.000002
| 1,221.951454
| 42.366676
|
[
0,
0,
0,
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3.2993796277664207,
5.286742547903669,
0.07985975235836705,
2.656720129061192,
1.8983490394120406,
2.466808326975679,
0.9896444321922441,
1.8983490394120406,
2.753171012450904,
3.9420391264716494,
3.9556138082836,
2.141850318362549,
5.609114823340597,
1.6482754050910926,
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1.8554876328873242,
2.656720129061192,
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0.31572440735585616,
4.757794968402276,
3.3539057330975015,
4.358230451054906,
1.9344565640644353,
3.353905733097501,
3.3229054227866794,
4.757794968402276,
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0.25042819428332164,
4.664302691468406,
0.19271871140563154,
4.292934237982371,
1.8409642871305651,
0.19271871140563132,
1.2857532225515482,
1.8409642871305651,
4.1003979714249
] |
[
7.02843964016093,
0,
-1.8621588377484335,
-2.4197809948227023,
6.598759255532841,
-1.862158837748433,
0,
0,
7.27094212
] |
[
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] |
alex<agm003686461>
|
Ce(Al2Pd)6
|
R-3m
|
Al-Ce-Pd
| 19
|
# generated using pymatgen
data_Ce(Al2Pd)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27094212
_cell_length_b 7.27094212
_cell_length_c 7.27094212
_cell_angle_alpha 104.83935030
_cell_angle_beta 104.83935030
_cell_angle_gamma 104.83935030
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(Al2Pd)6
_chemical_formula_sum 'Ce1 Al12 Pd6'
_cell_volume 337.21888803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.88469194 0.11530806 1
Al Al2 1 0.59739096 0.85002568 0.59739096 1
Al Al3 1 0.85002568 0.59739096 0.59739096 1
Al Al4 1 0.40260904 0.40260904 0.14997432 1
Al Al5 1 0.14997432 0.40260904 0.40260904 1
Al Al6 1 0.40260904 0.14997432 0.40260904 1
Al Al7 1 0.88469194 0.11530806 0.50000000 1
Al Al8 1 0.11530806 0.50000000 0.88469194 1
Al Al9 1 0.50000000 0.11530806 0.88469194 1
Al Al10 1 0.11530806 0.88469194 0.50000000 1
Al Al11 1 0.88469194 0.50000000 0.11530806 1
Al Al12 1 0.59739096 0.59739096 0.85002568 1
Pd Pd13 1 0.27898643 0.70684541 0.27898643 1
Pd Pd14 1 0.70684541 0.27898643 0.27898643 1
Pd Pd15 1 0.27898643 0.27898643 0.70684541 1
Pd Pd16 1 0.29315459 0.72101357 0.72101357 1
Pd Pd17 1 0.72101357 0.29315459 0.72101357 1
Pd Pd18 1 0.72101357 0.72101357 0.29315459 1
| 0.083437
| null | null | 0.002602
| 5,321.318124
| 104.296219
|
[
2.02262404,
0,
5.4588730119063715,
-1.2385000282322442e-16,
2.02262404,
2.9524086480936282,
2.02262404,
2.02262404,
2.4770000564644884e-16,
0,
0,
0,
-1.2385000282322442e-16,
2.02262404,
7.201680394207564,
2.02262404,
0,
1.2096012657924369,
0,
0,
4.20564083,
2.02262404,
2.02262404,
4.20564083
] |
[
4.04524808,
0,
2.4770000564644884e-16,
-2.4770000564644884e-16,
4.04524808,
2.4770000564644884e-16,
0,
0,
8.41128166
] |
[
57,
57,
29,
29,
15,
15,
8,
8
] |
[
1,
1,
1
] |
alex<agm005202504>
|
LaCuPO
|
P4/nmm
|
Cu-La-O-P
| 8
|
# generated using pymatgen
data_LaCuPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04524808
_cell_length_b 4.04524808
_cell_length_c 8.41128166
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuPO
_chemical_formula_sum 'La2 Cu2 P2 O2'
_cell_volume 137.64248228
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.00000000 0.64899420 1
La La1 1 0.00000000 0.50000000 0.35100580 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.00000000 0.50000000 0.85619299 1
P P5 1 0.50000000 0.00000000 0.14380701 1
O O6 1 0.00000000 0.00000000 0.50000000 1
O O7 1 0.50000000 0.50000000 0.50000000 1
| 0.035083
| null | null | 0.000023
| 2,773.951545
| 85.270401
|
[
0,
0,
0,
-1.540204041107336,
2.6677116526294196,
2.1781774435747674,
3.080408082214672,
1.6491794485910698e-16,
2.1781774428504654,
1.5402040411073359,
2.6677116526294196,
4.356354886425232,
3.0804080822146718,
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3.4913684048710123,
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3.7020368145868985,
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4.413840973164786,
0.09205413483952958,
-0.12111548497651685,
1.6333864906719409,
4.448409021795806
] |
[
6.160816164429344,
0,
-2.17817744429907,
-3.0804080822146727,
5.335423305258839,
-2.1781774428504654,
0,
0,
6.53453233
] |
[
57,
29,
29,
29,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-680690
|
LaCu3(RuO3)4
|
Im-3
|
Cu-La-O-Ru
| 20
|
# generated using pymatgen
data_LaCu3(RuO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53453233
_cell_length_b 6.53453233
_cell_length_c 6.53453233
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCu3(RuO3)4
_chemical_formula_sum 'La1 Cu3 Ru4 O12'
_cell_volume 214.79375104
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.00000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Ru Ru4 1 0.50000000 0.00000000 0.00000000 1
Ru Ru5 1 1.00000000 0.50000000 0.00000000 1
Ru Ru6 1 0.50000000 0.50000000 0.50000000 1
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.47886900 0.30614000 0.17272900 1
O O9 1 0.69386000 0.82727100 0.52113100 1
O O10 1 0.82727100 0.52113100 0.69386000 1
O O11 1 0.17272900 0.47886900 0.30614000 1
O O12 1 0.30614000 0.17272900 0.47886900 1
O O13 1 0.13341100 0.30614000 0.82727100 1
O O14 1 0.52113100 0.69386000 0.82727100 1
O O15 1 0.17272900 0.86658900 0.69386000 1
O O16 1 0.86658900 0.69386000 0.17272900 1
O O17 1 0.30614000 0.82727100 0.13341100 1
O O18 1 0.82727100 0.13341100 0.30614000 1
O O19 1 0.69386000 0.17272900 0.86658900 1
| 0.036798
| 0
| null | 0.016078
| 4,371.062043
| 186.7155
|
[
2.458637988301939,
3.572795070278992,
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0.8530147328240004,
1.106267790870781,
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2.3395314305748864,
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0,
4.377594840296327,
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3.8159984866598307,
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3.042167582466759,
0.8630643744899427,
2.6875899377588373,
3.026379007618066,
1.5646630394891563,
-0.20733704973628433
] |
[
4.82009884398438,
0,
-2.6536664242746926,
-1.5084461228584403,
4.679062861149773,
-2.7399296861473386,
0,
0,
5.7044280524336735
] |
[
57,
57,
29,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm004987241>
|
La2CuRuO6
|
C2/m
|
Cu-La-O-Ru
| 10
|
# generated using pymatgen
data_La2CuRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50229937
_cell_length_b 5.62816610
_cell_length_c 5.70442805
_cell_angle_alpha 119.13208428
_cell_angle_beta 118.83462637
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2CuRuO6
_chemical_formula_sum 'La2 Cu1 Ru1 O6'
_cell_volume 128.65507762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.25096076 0.23642935 0.50192152 1
La La1 1 0.74903924 0.76357065 0.49807848 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Ru Ru3 1 0.50000000 0.00000000 1.00000000 1
O O4 1 0.73251575 0.33439667 0.46503151 1
O O5 1 0.19132670 0.18445240 0.88019309 1
O O6 1 0.31113361 0.81554760 0.11980691 1
O O7 1 0.68886639 0.18445240 0.88019309 1
O O8 1 0.80867330 0.81554760 0.11980691 1
O O9 1 0.26748425 0.66560333 0.53496849 1
| 0.061373
| null | null | 0.022385
| 3,367.408096
| 126.657684
|
[
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[
5.537977770000001,
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0,
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[
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68,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005076445>
|
SrErRuO6
|
P-31c
|
Er-O-Ru-Sr
| 18
|
# generated using pymatgen
data_SrErRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53797777
_cell_length_b 5.53797777
_cell_length_c 10.47066558
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrErRuO6
_chemical_formula_sum 'Sr2 Er2 Ru2 O12'
_cell_volume 278.10406501
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Er Er2 1 0.33333333 0.66666667 0.75000000 1
Er Er3 1 0.66666667 0.33333333 0.25000000 1
Ru Ru4 1 0.66666667 0.33333333 0.75000000 1
Ru Ru5 1 0.33333333 0.66666667 0.25000000 1
O O6 1 0.38868785 0.34706693 0.85409491 1
O O7 1 0.65293307 0.04162092 0.85409491 1
O O8 1 0.04162092 0.65293307 0.35409491 1
O O9 1 0.34706693 0.95837908 0.14590509 1
O O10 1 0.65293307 0.61131215 0.64590509 1
O O11 1 0.38868785 0.04162092 0.64590509 1
O O12 1 0.04162092 0.38868785 0.14590509 1
O O13 1 0.95837908 0.34706693 0.64590509 1
O O14 1 0.61131215 0.95837908 0.35409491 1
O O15 1 0.95837908 0.61131215 0.85409491 1
O O16 1 0.34706693 0.38868785 0.35409491 1
O O17 1 0.61131215 0.65293307 0.14590509 1
| 0.057012
| null | null | 0.007189
| 3,624.157033
| 86.007927
|
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[
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4.466463804753234,
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[
38,
38,
3,
3,
13,
13,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-6591
|
SrLiAlF6
|
P-31c
|
Al-F-Li-Sr
| 18
|
# generated using pymatgen
data_SrLiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15742816
_cell_length_b 5.15742816
_cell_length_c 10.33484704
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiAlF6
_chemical_formula_sum 'Sr2 Li2 Al2 F12'
_cell_volume 238.06801937
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Sr Sr1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.66666667 0.33333333 0.75000000 1
Li Li3 1 0.33333333 0.66666667 0.25000000 1
Al Al4 1 0.33333333 0.66666667 0.75000000 1
Al Al5 1 0.66666667 0.33333333 0.25000000 1
F F6 1 0.35486043 0.96832334 0.85140649 1
F F7 1 0.61346291 0.64513957 0.85140649 1
F F8 1 0.03167666 0.38653709 0.85140649 1
F F9 1 0.35486043 0.38653709 0.64859351 1
F F10 1 0.61346291 0.96832334 0.64859351 1
F F11 1 0.03167666 0.64513957 0.64859351 1
F F12 1 0.64513957 0.03167666 0.14859351 1
F F13 1 0.38653709 0.35486043 0.14859351 1
F F14 1 0.96832334 0.61346291 0.14859351 1
F F15 1 0.64513957 0.61346291 0.35140649 1
F F16 1 0.38653709 0.03167666 0.35140649 1
F F17 1 0.96832334 0.35486043 0.35140649 1
| 0
| 7.3154
| null | null | 2,080.300659
| 38.415504
|
[
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[
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[
38,
3,
13,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm005072067>
|
SrLiAlF6
|
P312
|
Al-F-Li-Sr
| 9
|
# generated using pymatgen
data_SrLiAlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15807069
_cell_length_b 5.15807069
_cell_length_c 5.17236608
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiAlF6
_chemical_formula_sum 'Sr1 Li1 Al1 F6'
_cell_volume 119.17755350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.33333333 0.66666667 0.00000000 1
Li Li1 1 0.66666667 0.33333333 0.50000000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
F F3 1 0.71975767 0.69772768 0.70297807 1
F F4 1 0.30227232 0.02202998 0.70297807 1
F F5 1 0.97797002 0.28024233 0.70297807 1
F F6 1 0.30227232 0.28024233 0.29702193 1
F F7 1 0.71975767 0.02202998 0.29702193 1
F F8 1 0.97797002 0.69772768 0.29702193 1
| 0.000376
| null | null | -0
| 2,080.300659
| 27.86315
|
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3.62393424307181
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[
4.5896545431787965,
0,
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[
38,
3,
3,
13,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm004896433>
|
SrLi2AlF8
|
P-1
|
Al-F-Li-Sr
| 12
|
# generated using pymatgen
data_SrLi2AlF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58968717
_cell_length_b 4.63990306
_cell_length_c 6.99606188
_cell_angle_alpha 95.07047306
_cell_angle_beta 90.21603978
_cell_angle_gamma 91.66298978
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLi2AlF8
_chemical_formula_sum 'Sr1 Li2 Al1 F8'
_cell_volume 148.33753084
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.48589110 0.52202149 0.18815061 1
Li Li2 1 0.51410890 0.47797851 0.81184939 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.83040413 0.77332313 0.79623240 1
F F5 1 0.29918433 0.74586977 0.99600921 1
F F6 1 0.17461136 0.20460561 0.81809102 1
F F7 1 0.16959587 0.22667687 0.20376760 1
F F8 1 0.70081567 0.25413023 0.00399079 1
F F9 1 0.82538864 0.79539439 0.18190898 1
F F10 1 0.45298374 0.71710628 0.46406854 1
F F11 1 0.54701626 0.28289372 0.53593146 1
| 0.084821
| null | null | 0.006831
| 2,054.142002
| 53.656704
|
[
0,
0,
0,
2.2536559999999994,
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[
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0,
5.164202759999999
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[
19,
20,
6,
8,
8,
8,
9
] |
[
1,
1,
1
] |
mp-6867
|
KCaCO3F
|
P-6m2
|
C-Ca-F-K-O
| 7
|
# generated using pymatgen
data_KCaCO3F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50731200
_cell_length_b 5.16420276
_cell_length_c 5.16420276
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCaCO3F
_chemical_formula_sum 'K1 Ca1 C1 O3 F1'
_cell_volume 104.10098145
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.50000000 0.33333333 0.66666667 1
C C2 1 0.50000000 0.66666667 0.33333333 1
O O3 1 0.50000000 0.37632900 0.18816450 1
O O4 1 0.50000000 0.81183550 0.62367100 1
O O5 1 0.50000000 0.81183550 0.18816450 1
F F6 1 0.00000000 0.33333333 0.66666667 1
| 0
| 4.3552
| null | null | 2,529.50879
| 40.797359
|
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[
5.600202601470924,
0,
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5.288458303880585,
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0,
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[
11,
11,
30,
1,
1,
1,
1,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643776
|
Na2ZnH4(SeO5)2
|
P-1
|
H-Na-O-Se-Zn
| 19
|
# generated using pymatgen
data_Na2ZnH4(SeO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66352095
_cell_length_b 6.04361964
_cell_length_c 7.32290887
_cell_angle_alpha 108.91277453
_cell_angle_beta 98.57560196
_cell_angle_gamma 107.88675297
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2ZnH4(SeO5)2
_chemical_formula_sum 'Na2 Zn1 H4 Se2 O10'
_cell_volume 216.87847628
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.34343542 0.72261515 0.24973407 1
Na Na1 1 0.65656458 0.27738485 0.75026593 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.85908516 0.87367785 0.61063379 1
H H4 1 0.14091484 0.12632215 0.38936621 1
H H5 1 0.07888464 0.15281720 0.70504991 1
H H6 1 0.92111536 0.84718280 0.29495009 1
Se Se7 1 0.32990993 0.65765525 0.76066757 1
Se Se8 1 0.67009007 0.34234475 0.23933243 1
O O9 1 0.08699298 0.65998705 0.86996009 1
O O10 1 0.91300702 0.34001295 0.13003991 1
O O11 1 0.60311595 0.76469942 0.94698834 1
O O12 1 0.39688405 0.23530058 0.05301166 1
O O13 1 0.34981654 0.81840502 0.61507869 1
O O14 1 0.65018346 0.18159498 0.38492131 1
O O15 1 0.27784920 0.35165579 0.63065006 1
O O16 1 0.72215080 0.64834421 0.36934994 1
O O17 1 0.92887563 0.03707057 0.73026834 1
O O18 1 0.07112437 0.96292943 0.26973166 1
| 0
| 3.0449
| null | null | 1,228.298978
| 43.826675
|
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11.301241535001484,
-2.938042990449907e-16,
4.798188330701533,
3.172465065001485,
2.18988773,
1.4660445607015327,
4.956311404998515,
0,
0,
0,
2.18988773,
3.33214377,
8.12877647,
-3.51068379606247e-16,
5.733381736688071,
6.691089361287568,
2.18988773,
2.401237966688071,
1.4376871087124332,
-5.700154061668247e-17,
0.930905803311929,
9.566463578712433,
2.1898877299999997,
4.263049573311929,
14.819865831287567,
2.18988773,
1.5975384178677774,
15.098997610433486,
2.1898877299999997,
5.066749122132222,
1.158555329566515,
-9.256789060781323e-17,
1.5117483779366034,
2.818759565368728,
-1.062139446136297e-16,
1.7346053521322227,
6.970221140433486,
2.1898877299999997,
4.843892147936603,
5.310016904631273,
-3.155020296151162e-16,
5.152539162063397,
13.438793374631274,
-3.0185597560929977e-16,
4.929682187867778,
9.287331799566514,
2.18988773,
1.8203953920633966,
10.947536035368728
] |
[
4.37977546,
0,
2.6818389990365636e-16,
-4.0806992022292944e-16,
6.66428754,
4.0806992022292944e-16,
0,
0,
16.25755294
] |
[
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] |
mp-650513
|
Ca3(InAs2)2
|
Pnnm
|
As-Ca-In
| 18
|
# generated using pymatgen
data_Ca3(InAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37977546
_cell_length_b 6.66428754
_cell_length_c 16.25755294
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(InAs2)2
_chemical_formula_sum 'Ca6 In4 As8'
_cell_volume 474.52680503
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.28001481 0.80486208 1
Ca Ca1 1 0.50000000 0.78001481 0.69513792 1
Ca Ca2 1 0.00000000 0.71998519 0.19513792 1
Ca Ca3 1 0.50000000 0.21998519 0.30486208 1
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1
Ca Ca5 1 0.50000000 0.50000000 0.50000000 1
In In6 1 0.00000000 0.86031428 0.41156805 1
In In7 1 0.50000000 0.36031428 0.08843195 1
In In8 1 0.00000000 0.13968572 0.58843195 1
In In9 1 0.50000000 0.63968572 0.91156805 1
As As10 1 0.50000000 0.23971631 0.92873741 1
As As11 1 0.50000000 0.76028369 0.07126259 1
As As12 1 0.00000000 0.22684321 0.17338154 1
As As13 1 0.00000000 0.26028369 0.42873741 1
As As14 1 0.50000000 0.72684321 0.32661846 1
As As15 1 0.00000000 0.77315679 0.82661846 1
As As16 1 0.00000000 0.73971631 0.57126259 1
As As17 1 0.50000000 0.27315679 0.67338154 1
| 0
| 0
| null | null | 2,830.190881
| 41.755157
|
[
0,
0,
0,
3.427676050984759,
2.4052587925370696,
4.083510010529742,
2.4308970697212695,
5.401394085711429,
7.730929934954682,
0.8153478761283611,
3.9033264391242493,
5.329515817130918,
4.380310000045652,
7.595880354589908,
8.910667764973596,
1.4782631206603762,
0.21077252365859026,
2.903772180510828,
3.9440407030925386,
5.507322168283739,
10.507067123729827,
1.91453241761349,
2.2993307099647597,
1.3073728217545961,
5.072291258398495,
6.612943285492122,
6.3785655041156115,
0.7862818623075328,
1.193709592756377,
5.435874441368812,
4.354483758523563,
3.176573271544353,
9.005171227951154,
1.5040893621824651,
4.630079606704145,
2.8092687175332705,
2.590367060240763,
2.2808123144726795,
7.147396341851514,
3.2682060604652654,
5.525840563775819,
4.6670436036329095
] |
[
4.227877368449306,
0,
1.1554083112225875,
1.6306957522567223,
7.8066528782484985,
2.3459897342618365,
0,
0,
8.3130419
] |
[
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46
] |
[
1,
1,
1
] |
alex<agm003359469>
|
Ce3Al9Pd2
|
Immm
|
Al-Ce-Pd
| 14
|
# generated using pymatgen
data_Ce3Al9Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38291175
_cell_length_b 8.31304190
_cell_length_c 8.31304190
_cell_angle_alpha 73.60809418
_cell_angle_beta 74.71523262
_cell_angle_gamma 74.71523262
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al9Pd2
_chemical_formula_sum 'Ce3 Al9 Pd2'
_cell_volume 274.37669498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.69189628 0.30810372 0.30810372 1
Ce Ce2 1 0.30810372 0.69189628 0.69189628 1
Al Al3 1 1.00000000 0.50000000 0.50000000 1
Al Al4 1 0.66076693 0.97300091 0.70546523 1
Al Al5 1 0.33923307 0.02699909 0.29453477 1
Al Al6 1 0.66076693 0.70546523 0.97300091 1
Al Al7 1 0.33923307 0.29453477 0.02699909 1
Al Al8 1 0.87300167 0.84709073 0.40690592 1
Al Al9 1 0.12699833 0.15290927 0.59309408 1
Al Al10 1 0.87300167 0.40690592 0.84709073 1
Al Al11 1 0.12699833 0.59309408 0.15290927 1
Pd Pd12 1 0.50000000 0.29216264 0.70783736 1
Pd Pd13 1 0.50000000 0.70783736 0.29216264 1
| 0.02773
| null | null | 0.007509
| 3,708.39227
| 82.309776
|
[
-9.704575398838955e-16,
2.438331064853624,
1.5535739985161627,
2.1116566449999996,
1.2191655324268118,
4.0062742887987675,
0,
0,
5.407950092685071
] |
[
4.22331329,
0,
1.1963672860724332e-15,
-2.1116566450000014,
3.6574965972804354,
2.586033551197489e-16,
0,
0,
5.48389919
] |
[
20,
49,
33
] |
[
1,
1,
1
] |
alex<agm004053049>
|
CaInAs
|
P3m1
|
As-Ca-In
| 3
|
# generated using pymatgen
data_CaInAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22331329
_cell_length_b 4.22331329
_cell_length_c 5.48389919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInAs
_chemical_formula_sum 'Ca1 In1 As1'
_cell_volume 84.70844175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.66666667 0.33333333 0.71670267 1
In In1 1 0.33333333 0.66666667 0.26944786 1
As As2 1 0.00000000 0.00000000 0.01384947 1
| 0.097162
| null | null | 0
| 2,564.814009
| 33.541275
|
[
-1.2979674500853185e-16,
2.11974171,
6.150811684120446,
2.11974171,
0,
3.2132640458795545,
2.11974171,
0,
8.792275113602349,
-1.2979674500853185e-16,
2.11974171,
0.5718006163976507,
-1.2979674500853185e-16,
2.11974171,
3.1502727512106605,
2.11974171,
0,
6.21380297878934
] |
[
4.23948342,
0,
2.595934900170637e-16,
-2.595934900170637e-16,
4.23948342,
2.595934900170637e-16,
0,
0,
9.36407573
] |
[
20,
20,
49,
49,
33,
33
] |
[
1,
1,
1
] |
alex<agm002259982>
|
CaInAs
|
P4/nmm
|
As-Ca-In
| 6
|
# generated using pymatgen
data_CaInAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23948342
_cell_length_b 4.23948342
_cell_length_c 9.36407573
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaInAs
_chemical_formula_sum 'Ca2 In2 As2'
_cell_volume 168.30259000
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.65685198 1
Ca Ca1 1 0.50000000 0.00000000 0.34314802 1
In In2 1 0.50000000 0.00000000 0.93893678 1
In In3 1 0.00000000 0.50000000 0.06106322 1
As As4 1 0.00000000 0.50000000 0.33642111 1
As As5 1 0.50000000 0.00000000 0.66357889 1
| 0.038913
| null | null | -0
| 2,564.814009
| 32.609592
|
[
1.9792460699999999,
3.034645935494098,
1.912651374215114,
-1.1193759965862595e-17,
0.18280797326471804,
0.5102083922863504,
1.9792460699999999,
1.8777907962073837,
5.240825885133536,
-7.032676765615089e-17,
1.1485232755291586,
3.205474459093713
] |
[
3.95849214,
0,
2.4238773643504783e-16,
-2.5497756691112435e-16,
4.164099674920959,
-1.4919992208830215,
0,
0,
6.55690281
] |
[
20,
49,
49,
33
] |
[
1,
1,
1
] |
alex<agm003169607>
|
CaIn2As
|
Amm2
|
As-Ca-In
| 4
|
# generated using pymatgen
data_CaIn2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95849214
_cell_length_b 4.42332316
_cell_length_c 6.55690281
_cell_angle_alpha 109.71263010
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaIn2As
_chemical_formula_sum 'Ca1 In2 As1'
_cell_volume 108.08107365
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.72876400 0.45752801 1
In In1 1 1.00000000 0.04390096 0.08780191 1
In In2 1 0.50000000 0.45094761 0.90189523 1
As As3 1 1.00000000 0.27581551 0.55163102 1
| 0.093693
| null | null | -0
| 2,376.641879
| 43.037319
|
[
0,
0,
0,
3.358077294504921,
2.01048110718995,
4.232450271311514,
2.716445387987631,
1.6263360406263587,
6.957258561940947,
1.611308205304483,
0.9646903333421947,
2.4038550213631966,
4.463214477188069,
2.6721268144741135,
8.785853811889265
] |
[
4.125942679515933,
0,
0.9715679066262309,
1.9485800029766198,
3.6368171478163087,
0.9715679066262309,
0,
0,
9.24657302
] |
[
20,
49,
49,
33,
33
] |
[
1,
1,
1
] |
alex<agm002203325>
|
Ca(InAs)2
|
R-3m
|
As-Ca-In
| 5
|
# generated using pymatgen
data_Ca(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23879077
_cell_length_b 4.23879077
_cell_length_c 9.24657302
_cell_angle_alpha 76.74950834
_cell_angle_beta 76.74950834
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(InAs)2
_chemical_formula_sum 'Ca1 In2 As2'
_cell_volume 138.74759350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
In In1 1 0.44718664 0.44718664 0.65844007 1
In In2 1 0.55281336 0.55281336 0.34155993 1
As As3 1 0.73474324 0.73474324 0.79577027 1
As As4 1 0.26525676 0.26525676 0.20422973 1
| 0
| null | null | 0.000029
| 2,666.529856
| 40.610096
|
[
1.3769924990524023,
0.9736807337229643,
2.385020969999999,
4.1309774971572075,
2.921042201168893,
7.155062910000001,
0,
0,
0,
2.753984998104805,
1.947361467445928,
4.77004194
] |
[
4.130977497157207,
0,
2.3850209700000002,
1.3769924990524023,
3.894722934891857,
2.3850209700000002,
0,
0,
4.77004194
] |
[
3,
3,
31,
51
] |
[
1,
1,
1
] |
mp-631316
|
Li2GaSb
|
Fm-3m
|
Ga-Li-Sb
| 4
|
# generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77004194
_cell_length_b 4.77004194
_cell_length_c 4.77004194
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaSb
_chemical_formula_sum 'Li2 Ga1 Sb1'
_cell_volume 76.74526591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| 0.054171
| 0.629
| null | null | 2,944.815816
| 40.934887
|
[
-1.3073555281536252e-16,
2.135073605,
1.3073555281536252e-16,
0,
0,
2.135073605,
2.08122911,
0,
1.2743852839268974e-16,
2.08122911,
2.135073605,
2.1350736050000005
] |
[
4.16245822,
0,
2.548770567853795e-16,
-2.6147110563072504e-16,
4.27014721,
2.6147110563072504e-16,
0,
0,
4.27014721
] |
[
3,
3,
31,
51
] |
[
1,
1,
1
] |
alex<agm001210971>
|
Li2GaSb
|
P4/mmm
|
Ga-Li-Sb
| 4
|
# generated using pymatgen
data_Li2GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16245822
_cell_length_b 4.27014721
_cell_length_c 4.27014721
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2GaSb
_chemical_formula_sum 'Li2 Ga1 Sb1'
_cell_volume 75.89891749
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 1.00000000 0.50000000 1
Ga Ga2 1 0.50000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
| 0.079597
| null | null | -0
| 2,944.815816
| 42.980133
|
[
1.7005257158486276,
2.853826120113107,
5.7418388391245205,
2.9391300605629276,
4.758233454778155,
2.0466176362357804,
3.6916471055456825,
4.420349734081633,
4.587497562342664,
4.077596272360737,
1.3906112112563798,
5.890658143550634,
0.5730665618981816,
0.8733980266056649,
1.9349639096808,
1.3255836068809375,
0.535514305909142,
4.475843835787684,
2.5641879515952373,
2.43992164057419,
0.7806226328989442,
0.18711739508312822,
3.903136549430918,
0.6318033284728304,
3.3381042677388284,
2.045237065155045,
3.3937572146720374,
0.9266093997050369,
3.2485106955322522,
3.128704257351427,
2.1448631226322368,
0,
7.242147787732192
] |
[
4.2897262452644735,
0,
-1.2704622864453168,
-0.025012577820608468,
5.293747760687297,
-0.08445517248606799,
0,
0,
7.87737893095485
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
51
] |
[
1,
1,
1
] |
alex<agm003530683>
|
Li8Ga2Sb
|
C2/m
|
Ga-Li-Sb
| 11
|
# generated using pymatgen
data_Li8Ga2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47390497
_cell_length_b 5.29448049
_cell_length_c 7.87737893
_cell_angle_alpha 90.91399528
_cell_angle_beta 106.49739042
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li8Ga2Sb
_chemical_formula_sum 'Li8 Ga2 Sb1'
_cell_volume 178.88526102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.60043842 0.46090629 0.20087683 1
Li Li1 1 0.30960341 0.10115977 0.61920682 1
Li Li2 1 0.13455248 0.16498671 0.26910496 1
Li Li3 1 0.04791900 0.73731064 0.09583801 1
Li Li4 1 0.86544752 0.83501329 0.73089504 1
Li Li5 1 0.69039659 0.89884023 0.38079318 1
Li Li6 1 0.39956158 0.53909371 0.79912317 1
Li Li7 1 0.95208100 0.26268936 0.90416199 1
Ga Ga8 1 0.21958474 0.61365045 0.43916947 1
Ga Ga9 1 0.78041526 0.38634955 0.56083053 1
Sb Sb10 1 0.50000000 0.00000000 0.00000000 1
| 0.015707
| null | null | 0
| 2,879.858178
| 29.809568
|
[
2.59829775534784,
2.749437071236962,
1.9774986893091366,
1.2032515058077262,
1.2732430112594388,
5.063035224513461,
3.915330389862818,
2.0113400412482,
7.519301527994958,
2.014555759285035,
2.4176086248263485e-18,
8.47683675582764,
0.4583514638752853,
0.4850131296085621,
1.928648794170355,
3.3431977972802813,
3.537666952887838,
5.111885119652244,
1.900774630577783,
2.0113400412482,
7.998069141655279
] |
[
4.02911151857007,
0,
-0.9575352273206406,
-0.22756225741450392,
4.0226800824964,
-0.9575352283447208,
0,
0,
8.95560436948796
] |
[
11,
11,
22,
22,
51,
51,
8
] |
[
1,
1,
1
] |
mp-6328
|
Na2Ti2Sb2O
|
I4/mmm
|
Na-O-Sb-Ti
| 7
|
# generated using pymatgen
data_Na2Ti2Sb2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14132990
_cell_length_b 4.14132990
_cell_length_c 8.95560437
_cell_angle_alpha 103.36858080
_cell_angle_beta 103.36858080
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2Ti2Sb2O
_chemical_formula_sum 'Na2 Ti2 Sb2 O1'
_cell_volume 145.15088334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.68348390 0.68348390 0.36696781 1
Na Na1 1 0.31651610 0.31651610 0.63303219 1
Ti Ti2 1 0.50000000 0.00000000 0.00000000 1
Ti Ti3 1 1.00000000 0.50000000 0.00000000 1
Sb Sb4 1 0.12056965 0.12056965 0.24113930 1
Sb Sb5 1 0.87943035 0.87943035 0.75886070 1
O O6 1 0.50000000 0.50000000 0.00000000 1
| 0.021535
| 0
| null | null | 2,522.554287
| 52.772575
|
[
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3.5352869423949818,
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0,
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4.7978348110539315,
1.5418749903328057,
1.2653807387904628,
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[
5.625725868469957,
0,
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5.258447392931316,
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0,
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[
11,
11,
22,
22,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm005063870>
|
NaTiSbO5
|
C2/c
|
Na-O-Sb-Ti
| 16
|
# generated using pymatgen
data_NaTiSbO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79985271
_cell_length_b 5.79985271
_cell_length_c 7.39727943
_cell_angle_alpha 104.07520066
_cell_angle_beta 104.07520066
_cell_angle_gamma 105.97607544
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTiSbO5
_chemical_formula_sum 'Na2 Ti2 Sb2 O10'
_cell_volume 218.83063632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.67230623 0.32769377 0.25000000 1
Na Na1 1 0.32769377 0.67230623 0.75000000 1
Ti Ti2 1 0.31882524 0.68117476 0.25000000 1
Ti Ti3 1 0.68117476 0.31882524 0.75000000 1
Sb Sb4 1 0.00000000 0.00000000 0.50000000 1
Sb Sb5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.92250596 0.07749404 0.25000000 1
O O7 1 0.07749404 0.92250596 0.75000000 1
O O8 1 0.29688165 0.89965962 0.11031266 1
O O9 1 0.70311835 0.10034038 0.88968734 1
O O10 1 0.10034038 0.70311835 0.38968734 1
O O11 1 0.89965962 0.29688165 0.61031266 1
O O12 1 0.64040172 0.75936229 0.41549831 1
O O13 1 0.35959828 0.24063771 0.58450169 1
O O14 1 0.24063771 0.35959828 0.08450169 1
O O15 1 0.75936229 0.64040172 0.91549831 1
| 0.023716
| null | null | -0
| 1,988.397674
| 79.531166
|
[
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9.914208489597344,
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1.9367319999999997,
1.9263628327240931,
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3.6193468082636624,
11.676080087401871,
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3.9477636125324067
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[
3.873464,
0,
2.3718126446062514e-16,
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3.8527256654481863,
-0.5458695049302817,
0,
0,
13.86912846
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[
56,
56,
68,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6583
|
Ba2Er(CuO2)4
|
Cmmm
|
Ba-Cu-Er-O
| 15
|
# generated using pymatgen
data_Ba2Er(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87346400
_cell_length_b 3.89120400
_cell_length_c 13.86912846
_cell_angle_alpha 98.06421861
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Er(CuO2)4
_chemical_formula_sum 'Ba2 Er1 Cu4 O8'
_cell_volume 206.97447077
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.36459500 0.72919000 1
Ba Ba1 1 0.50000000 0.63540500 0.27081000 1
Er Er2 1 0.50000000 0.50000000 0.00000000 1
Cu Cu3 1 0.00000000 0.93942500 0.87885000 1
Cu Cu4 1 0.00000000 0.06057500 0.12115000 1
Cu Cu5 1 1.00000000 0.78743800 0.57487600 1
Cu Cu6 1 0.00000000 0.21256200 0.42512400 1
O O7 1 0.00000000 0.28153800 0.56307600 1
O O8 1 1.00000000 0.71846200 0.43692400 1
O O9 1 1.00000000 0.44888800 0.89777600 1
O O10 1 0.00000000 0.55111200 0.10222400 1
O O11 1 0.50000000 0.94879300 0.89758600 1
O O12 1 0.50000000 0.05120700 0.10241400 1
O O13 1 1.00000000 0.85482100 0.70964200 1
O O14 1 0.00000000 0.14517900 0.29035800 1
| 0
| 0
| null | 0.000235
| 1,936.046355
| 101.780746
|
[
0,
0,
0,
6.588704073487632,
4.050431685799425,
6.9053279642239405,
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5.754948215898217,
3.8545085720700705,
2.3695742712624073,
6.330138090061078,
4.442218869485758,
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2.2791134596464295,
2.592311195060005,
1.5936334803948198,
10.381162720475727
] |
[
5.311213654454487,
0,
1.6548405400610788,
2.3978034896856544,
4.7391485425248145,
1.6548405400610788,
0,
0,
9.3505951
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[
58,
58,
58,
13,
13,
13,
13,
13,
13,
13,
46,
46
] |
[
1,
1,
1
] |
alex<agm003352452>
|
Ce3Al7Pd2
|
R-3m
|
Al-Ce-Pd
| 12
|
# generated using pymatgen
data_Ce3Al7Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56304662
_cell_length_b 5.56304662
_cell_length_c 9.35059510
_cell_angle_alpha 72.69427989
_cell_angle_beta 72.69427989
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Al7Pd2
_chemical_formula_sum 'Ce3 Al7 Pd2'
_cell_volume 235.36037359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.14532502 0.14532502 0.56402493 1
Ce Ce2 1 0.85467498 0.85467498 0.43597507 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.07195343 0.58259153 0.76286351 1
Al Al5 1 0.58259153 0.58259153 0.76286351 1
Al Al6 1 0.58259153 0.07195343 0.76286351 1
Al Al7 1 0.92804657 0.41740847 0.23713649 1
Al Al8 1 0.41740847 0.92804657 0.23713649 1
Al Al9 1 0.41740847 0.41740847 0.23713649 1
Pd Pd10 1 0.33627000 0.33627000 0.99118999 1
Pd Pd11 1 0.66373000 0.66373000 0.00881001 1
| 0.004807
| null | null | 0.00024
| 3,886.181482
| 94.62471
|
[
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3.751575325177,
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[
3.834762,
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0,
0,
11.788769
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[
56,
56,
68,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-622110
|
Ba2ErCu3O7
|
Pmmm
|
Ba-Cu-Er-O
| 13
|
# generated using pymatgen
data_Ba2ErCu3O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83476200
_cell_length_b 3.93312500
_cell_length_c 11.78876900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ErCu3O7
_chemical_formula_sum 'Ba2 Er1 Cu3 O7'
_cell_volume 177.80526718
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.31823300 1
Ba Ba1 1 0.00000000 0.50000000 0.68176700 1
Er Er2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.14435600 1
Cu Cu4 1 0.50000000 0.00000000 0.85564400 1
Cu Cu5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.50000000 0.50000000 0.12012100 1
O O7 1 0.50000000 0.50000000 0.87987900 1
O O8 1 0.50000000 0.00000000 0.66031600 1
O O9 1 0.00000000 0.00000000 0.11797400 1
O O10 1 0.50000000 0.50000000 0.50000000 1
O O11 1 0.00000000 0.00000000 0.88202600 1
O O12 1 0.50000000 0.00000000 0.33968400 1
| 0.033235
| 0
| null | 0.000039
| 2,004.121165
| 107.637375
|
[
0,
0,
3.80482687,
0,
0,
0,
1.9402892699999998,
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1.751844640790803,
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5.857809099209197,
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3.8048268700000003
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[
3.88057854,
0,
2.3761690439254547e-16,
-2.3761690439254547e-16,
3.88057854,
2.3761690439254547e-16,
0,
0,
7.60965374
] |
[
56,
68,
29,
29,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002174191>
|
BaErCu2O5
|
P4/mmm
|
Ba-Cu-Er-O
| 9
|
# generated using pymatgen
data_BaErCu2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88057854
_cell_length_b 3.88057854
_cell_length_c 7.60965374
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaErCu2O5
_chemical_formula_sum 'Ba1 Er1 Cu2 O5'
_cell_volume 114.59293681
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Er Er1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.50000000 0.50000000 0.23021345 1
Cu Cu3 1 0.50000000 0.50000000 0.76978655 1
O O4 1 0.00000000 0.50000000 0.18275512 1
O O5 1 0.50000000 0.00000000 0.18275512 1
O O6 1 0.00000000 0.50000000 0.81724488 1
O O7 1 0.50000000 0.00000000 0.81724488 1
O O8 1 0.50000000 0.50000000 0.50000000 1
| 0.062081
| null | null | 0.001438
| 2,081.382714
| 122.239914
|
[
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3.982527546373737,
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[
6.118442345161159,
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[
1,
1,
1,
1,
1,
1,
1,
1,
46,
7,
7,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] |
mp-643397
|
H8Pd(NCl3)2
|
Fm-3m
|
Cl-H-N-Pd
| 17
|
# generated using pymatgen
data_H8Pd(NCl3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06496867
_cell_length_b 7.06496867
_cell_length_c 7.06496867
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H8Pd(NCl3)2
_chemical_formula_sum 'H8 Pd1 N2 Cl6'
_cell_volume 249.35364579
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.30961050 0.30961050 0.07116849 1
H H1 1 0.07116849 0.30961050 0.30961050 1
H H2 1 0.30961050 0.07116849 0.30961050 1
H H3 1 0.30961050 0.30961050 0.30961050 1
H H4 1 0.69038950 0.69038950 0.92883151 1
H H5 1 0.92883151 0.69038950 0.69038950 1
H H6 1 0.69038950 0.92883151 0.69038950 1
H H7 1 0.69038950 0.69038950 0.69038950 1
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.25000000 0.25000000 0.25000000 1
N N10 1 0.75000000 0.75000000 0.75000000 1
Cl Cl11 1 0.23556631 0.23556631 0.76443369 1
Cl Cl12 1 0.23556631 0.76443369 0.76443369 1
Cl Cl13 1 0.76443369 0.23556631 0.76443369 1
Cl Cl14 1 0.76443369 0.76443369 0.23556631 1
Cl Cl15 1 0.76443369 0.23556631 0.23556631 1
Cl Cl16 1 0.23556631 0.76443369 0.23556631 1
| 0.005516
| 1.0972
| null | null | 3,411.893773
| 13.742109
|
[
0.5751273999200438,
0.5268599280060247,
2.507120095,
4.321844560099644,
4.692053085018668,
3.349980977523354,
4.321844560099644,
4.692053085018668,
1.6642592124766469,
0.5830830776646102,
3.8541284880324973,
2.5071200950000003,
2.4492059818032255,
2.1907603861508904,
2.840835109433825e-16,
4.923316191735318,
4.695076405326709,
2.5071200950000003,
4.921715822049321,
2.1908436138206033,
4.354861690200392e-16,
2.32072181718921,
2.190656903072404,
2.5071200950000003,
2.5787803133415115,
4.697496124480732,
4.454737726422747e-16
] |
[
4.94514406,
0,
3.028027422200773e-16,
0.0012143596273357469,
5.013715042936468,
3.070015129634982e-16,
0,
0,
5.01424019
] |
[
1,
1,
1,
1,
46,
7,
17,
17,
17
] |
[
1,
1,
1
] |
alex<agm001234440>
|
H4PdNCl3
|
P-4m2
|
Cl-H-N-Pd
| 9
|
# generated using pymatgen
data_H4PdNCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94514406
_cell_length_b 5.01371519
_cell_length_c 5.01424019
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.98612253
_symmetry_Int_Tables_number 1
_chemical_formula_structural H4PdNCl3
_chemical_formula_sum 'H4 Pd1 N1 Cl3'
_cell_volume 124.32078066
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.11627564 0.10508374 0.50000000 1
H H1 1 0.87372745 0.93584359 0.66809344 1
H H2 1 0.87372745 0.93584359 0.33190656 1
H H3 1 0.11772146 0.76871710 0.50000000 1
Pd Pd4 1 0.49516765 0.43695351 0.00000000 1
N N5 1 0.99535604 0.93644660 0.50000000 1
Cl Cl6 1 0.99515507 0.43697011 0.00000000 1
Cl Cl7 1 0.46918577 0.43693287 0.50000000 1
Cl Cl8 1 0.52124721 0.93692922 0.00000000 1
| 0.018991
| null | null | 0
| 4,488.386393
| 17.961035
|
[
1.238574755573707,
4.789265743944683,
1.502339666095117,
-0.617153598997533,
2.3946328719723415,
-0.750434469634961,
1.807146690979458,
1.7365663507364666,
4.735868965596589,
2.4808473065430667,
2.605909989272053,
3.523322380863567,
1.9043100181630215,
3.0526993932082163,
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1.2306094025994134,
2.18335575467263,
0.9822258905965894,
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4.372635926855835,
4.129595673230078,
4.408144565929986,
0.41662981708884866,
0.37595259823007776,
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3.7750217687949292,
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2.921644855558686,
3.807571133906256,
1.0142439751497543,
-0.8319982194413141,
3.67955638561499,
0.8490536747480781,
1.58390341590147,
2.8095867084831694,
3.9417804100497755,
2.5504490799913038,
0.595590064539423,
1.084837943786128,
5.708742266468851,
0.9018700006593106,
0.8474853338949081,
1.9550991914688518,
3.1158666446030567,
3.704427800158555,
-1.2031939950086958,
2.60618069254002,
1.81306744763408,
4.129595673230078,
1.10527601660246,
2.976198296310603,
0.375952598230078
] |
[
4.945763907137546,
0,
-1.500868939269922,
-1.234307197995066,
4.789265743944683,
-1.500868939269922,
0,
0,
7.50728615
] |
[
28,
28,
1,
1,
1,
1,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-643570
|
NiH2SO5
|
C2/c
|
H-Ni-O-S
| 18
|
# generated using pymatgen
data_NiH2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16848026
_cell_length_b 5.16848026
_cell_length_c 7.50728615
_cell_angle_alpha 106.88123618
_cell_angle_beta 106.88123618
_cell_angle_gamma 98.29083147
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH2SO5
_chemical_formula_sum 'Ni2 H4 S2 O10'
_cell_volume 177.82191648
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.50000000 0.50000000 1
Ni Ni1 1 0.50000000 0.00000000 0.00000000 1
H H2 1 0.63740447 0.54411472 0.20553163 1
H H3 1 0.45588528 0.36259553 0.29446837 1
H H4 1 0.36259553 0.45588528 0.79446837 1
H H5 1 0.54411472 0.63740447 0.70553163 1
S S6 1 0.08699242 0.91300758 0.25000000 1
S S7 1 0.91300758 0.08699242 0.75000000 1
O O8 1 0.21177442 0.82271736 0.09599186 1
O O9 1 0.17728264 0.78822558 0.40400814 1
O O10 1 0.78822558 0.17728264 0.90400814 1
O O11 1 0.82271736 0.21177442 0.59599186 1
O O12 1 0.17695517 0.22651446 0.34108920 1
O O13 1 0.77348554 0.82304483 0.15891080 1
O O14 1 0.82304483 0.77348554 0.65891080 1
O O15 1 0.22651446 0.17695517 0.84108920 1
O O16 1 0.62143102 0.37856898 0.25000000 1
O O17 1 0.37856898 0.62143102 0.75000000 1
| 0
| 0
| null | null | 937.619542
| 54.281197
|
[
5.19195928358608,
3.671269617068167,
8.99273727,
1.7306530945286933,
1.2237565390227223,
2.9975790899999986,
3.4613061890573866,
2.4475130780454446,
5.995158179999999,
0,
0,
0,
2.5421009496541713,
3.747465594213878,
4.4030480027701175,
2.5421009496541713,
3.747465594213878,
7.5872683572298785,
4.3805114284606,
1.1475605618770122,
7.5872683572298785,
1.622895710250958,
1.1475605618770122,
5.995158179999999,
5.299716667863813,
3.7474655942138786,
5.995158179999999,
4.3805114284606,
1.1475605618770128,
4.403048002770118
] |
[
5.191959283586081,
0,
2.9975790899999994,
1.7306530945286926,
4.895026156090889,
2.9975790899999994,
0,
0,
5.99515818
] |
[
56,
56,
39,
75,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6430
|
Ba2YReO6
|
Fm-3m
|
Ba-O-Re-Y
| 10
|
# generated using pymatgen
data_Ba2YReO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99515818
_cell_length_b 5.99515818
_cell_length_c 5.99515818
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YReO6
_chemical_formula_sum 'Ba2 Y1 Re1 O6'
_cell_volume 152.36560483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Re Re3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76556600 0.23443400 0.23443400 1
O O5 1 0.23443400 0.76556600 0.23443400 1
O O6 1 0.23443400 0.76556600 0.76556600 1
O O7 1 0.23443400 0.23443400 0.76556600 1
O O8 1 0.76556600 0.76556600 0.23443400 1
O O9 1 0.76556600 0.23443400 0.76556600 1
| 0
| 0
| null | 0.013132
| 2,362.074197
| 131.847946
|
[
5.613995789390873,
1.6971199294832056,
5.9417312543261,
2.7852930606486055,
4.111256250516795,
1.9884607239744054,
2.830201997762555,
1.4808690890982907,
0.028951711925944743,
0.001499269020287711,
4.327507090901709,
3.937515331574251,
2.881400668541971,
4.687436886746956,
5.935820299461396,
0.05269793979970431,
1.1209392932530442,
1.9825497691097016,
0.0007944694483942871,
4.343163743146184,
7.860486777587524,
2.829497198190661,
1.4652124368538153,
3.9519231579392167,
5.261111899259165,
4.5328769259373445,
1.9395401009689468,
4.545111456596686,
0.1095351711751052,
7.5701581858391815,
4.372079314661139,
0.30014824568783255,
4.2438320826995275,
4.057694238389777,
3.291487360991739,
7.522625612428867,
3.83551989255861,
3.0971981651946896,
4.343087534963718,
3.3752258036143545,
1.5797201588766183,
2.075374200270375,
2.4324091705168973,
1.2754992540626555,
5.848103720617253,
1.7164087278544182,
5.698841008824894,
3.6168876554874885,
1.543376585918872,
5.508227934312167,
0.2905615523478342,
1.2289915096475095,
2.516888819008261,
3.569355082077174,
1.0068171638163423,
2.71117801480531,
0.3898170046120248,
0.5465230748720876,
4.228656021123381,
5.9839378199186815
] |
[
5.657405457484534,
0,
0.044706910703387295,
-3.5566046485403653e-16,
5.80837618,
3.5566046485403653e-16,
0,
0,
7.86183415
] |
[
38,
38,
3,
3,
63,
63,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-676932
|
SrLiEuTeO6
|
Pc
|
Eu-Li-O-Sr-Te
| 20
|
# generated using pymatgen
data_SrLiEuTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65758210
_cell_length_b 5.80837618
_cell_length_c 7.86183415
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.54723698
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiEuTeO6
_chemical_formula_sum 'Sr2 Li2 Eu2 Te2 O12'
_cell_volume 258.34253642
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.99232693 0.29218492 0.75012615 1
Sr Sr1 1 0.49232693 0.70781508 0.25012615 1
Li Li2 1 0.50026501 0.25495406 0.00083777 1
Li Li3 1 0.00026501 0.74504594 0.50083777 1
Eu Eu4 1 0.50931486 0.80701331 0.75212098 1
Eu Eu5 1 0.00931486 0.19298669 0.25212098 1
Te Te6 1 0.00014043 0.74774147 0.99982782 1
Te Te7 1 0.50014043 0.25225853 0.49982782 1
O O8 1 0.92995136 0.78040347 0.24141502 1
O O9 1 0.80339150 0.01885814 0.95833121 1
O O10 1 0.77280643 0.05167507 0.53540716 1
O O11 1 0.71723589 0.56667944 0.95277515 1
O O12 1 0.67796447 0.53322961 0.54857146 1
O O13 1 0.59660313 0.27197277 0.26058829 1
O O14 1 0.42995136 0.21959653 0.74141502 1
O O15 1 0.30339150 0.98114186 0.45833121 1
O O16 1 0.27280643 0.94832493 0.03540716 1
O O17 1 0.21723589 0.43332056 0.45277515 1
O O18 1 0.17796447 0.46677039 0.04857146 1
O O19 1 0.09660313 0.72802723 0.76058829 1
| 0.021237
| 2.8365
| null | null | 3,055.250835
| 107.398865
|
[
3.0998032601226075,
2.1918919055768624,
5.369016740000001,
4.64970489018391,
3.2878378583652936,
8.053525109999999,
0.774950815030654,
0.547972976394216,
4.026762555000001,
3.099803260122609,
0.5479729763942156,
2.6845083700000014,
0.774950815030654,
0.547972976394216,
1.342254185000002,
1.5499016300613053,
2.7398648819710774,
2.684508370000001
] |
[
4.64970489018391,
0,
2.6845083700000005,
1.5499016300613033,
4.383783811153725,
2.68450837,
0,
0,
5.369016739999999
] |
[
64,
64,
44,
44,
44,
44
] |
[
1,
1,
1
] |
mp-646926
|
GdRu2
|
Fd-3m
|
Gd-Ru
| 6
|
# generated using pymatgen
data_GdRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36901674
_cell_length_b 5.36901674
_cell_length_c 5.36901674
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdRu2
_chemical_formula_sum 'Gd2 Ru4'
_cell_volume 109.43828465
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.50000000 1
Gd Gd1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.37500000 0.87500000 0.87500000 1
Ru Ru3 1 0.87500000 0.87500000 0.87500000 1
Ru Ru4 1 0.87500000 0.37500000 0.87500000 1
Ru Ru5 1 0.87500000 0.87500000 0.37500000 1
| 0
| 0
| null | 0.121229
| 5,856.019923
| 178.091614
|
[
1.895590505,
1.6532182749275142,
3.293387135799361,
1.8955905049999997,
3.6849336190896897,
0.02817292504495905,
0,
0,
0,
-9.95425873676182e-17,
1.6256538201369346,
3.337686574572864,
-2.2732494415090933e-16,
3.7124980738802695,
-0.016126513728543904,
1.8955905049999997,
5.133231292780304,
1.4749501449042797,
1.895590505,
0.20492060123689984,
1.8466099159400404,
1.8955905049999997,
3.590987697432957,
3.953523591938875,
1.895590505,
1.7471641965842473,
-0.6319635310945542,
1.8955905049999997,
2.669075947008602,
1.6607800304221603
] |
[
3.79118101,
0,
2.321428844442365e-16,
-3.268675315185275e-16,
5.338151894017204,
-2.62875035915568,
0,
0,
5.95031042
] |
[
76,
76,
82,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003507470>
|
Os2PbO7
|
Cmmm
|
O-Os-Pb
| 10
|
# generated using pymatgen
data_Os2PbO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79118101
_cell_length_b 5.95031042
_cell_length_c 5.95031042
_cell_angle_alpha 116.21774591
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os2PbO7
_chemical_formula_sum 'Os2 Pb1 O7'
_cell_volume 120.42178792
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.50000000 0.30969862 0.69030138 1
Os Os1 1 0.50000000 0.69030138 0.30969862 1
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.30453495 0.69546505 1
O O4 1 0.00000000 0.69546505 0.30453495 1
O O5 1 0.50000000 0.96161207 0.67270242 1
O O6 1 0.50000000 0.03838793 0.32729758 1
O O7 1 0.50000000 0.67270242 0.96161207 1
O O8 1 0.50000000 0.32729758 0.03838793 1
O O9 1 0.50000000 0.50000000 0.50000000 1
| 0.072432
| null | null | 0.003129
| 5,561.511675
| 169.334778
|
[
0.913607276599059,
1.910475463848892,
3.309040569999999,
4.692851173400941,
3.820950927697785,
-1.3066969939412586e-15,
2.8032292249999995,
5.731426391546678,
3.3090405699999974,
0.8303980143508627,
3.820950927697785,
-9.393196909179835e-16,
4.7760604356491365,
1.910475463848892,
3.309040569999999,
4.129187427881891,
4.660093669930002,
-1.4534379305296863,
1.4772710221181093,
1.0713327216166755,
4.762478500529684,
1.4772710221181093,
3.5887610056275903,
3.3090406030904043,
4.129187427881891,
2.1426653859190874,
-3.309040598270786e-8,
4.129187427881891,
4.660093669930002,
1.4534378643488723,
1.4772710221181096,
1.0713327216166753,
1.8556027056511255
] |
[
5.60645845,
0,
3.4329656976725655e-16,
-3.5094864924781517e-16,
5.731426391546678,
-3.309040570000002,
0,
0,
6.618081139999999
] |
[
76,
76,
82,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003522985>
|
Os2PbO8
|
P-3m1
|
O-Os-Pb
| 11
|
# generated using pymatgen
data_Os2PbO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60645845
_cell_length_b 6.61808114
_cell_length_c 6.61808114
_cell_angle_alpha 120.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os2PbO8
_chemical_formula_sum 'Os2 Pb1 O8'
_cell_volume 212.65882726
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.16295622 0.66666667 0.33333333 1
Os Os1 1 0.83704378 0.33333333 0.66666667 1
Pb Pb2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.14811454 0.33333333 0.66666667 1
O O4 1 0.85188546 0.66666667 0.33333333 1
O O5 1 0.73650549 0.62615495 0.81307747 1
O O6 1 0.26349451 0.37384505 0.18692253 1
O O7 1 0.26349451 0.81307747 0.62615495 1
O O8 1 0.73650549 0.18692253 0.37384505 1
O O9 1 0.73650549 0.18692253 0.81307747 1
O O10 1 0.26349451 0.81307747 0.18692253 1
| 0.050973
| null | null | 0.009429
| 5,448.355018
| 11.09389
|
[
0,
0,
3.511882202987683,
0,
0,
7.827506637012316,
-1.33503603911935e-16,
2.18027931,
5.66969442,
2.18027931,
0,
5.66969442,
2.18027931,
2.18027931,
3.4462243067568736,
2.18027931,
2.18027931,
7.893164533243127,
-1.33503603911935e-16,
2.18027931,
1.4087028212248214,
2.18027931,
0,
1.4087028212248214,
-1.33503603911935e-16,
2.18027931,
9.930686018775178,
2.18027931,
0,
9.930686018775178,
0,
0,
0
] |
[
4.36055862,
0,
2.6700720782387e-16,
-2.6700720782387e-16,
4.36055862,
2.6700720782387e-16,
0,
0,
11.33938884
] |
[
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
46
] |
[
1,
1,
1
] |
alex<agm003534546>
|
Ce2Al8Pd
|
P4/mmm
|
Al-Ce-Pd
| 11
|
# generated using pymatgen
data_Ce2Al8Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36055862
_cell_length_b 4.36055862
_cell_length_c 11.33938884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Al8Pd
_chemical_formula_sum 'Ce2 Al8 Pd1'
_cell_volume 215.61248557
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.30970648 1
Ce Ce1 1 0.00000000 0.00000000 0.69029352 1
Al Al2 1 0.00000000 0.50000000 0.50000000 1
Al Al3 1 0.50000000 0.00000000 0.50000000 1
Al Al4 1 0.50000000 0.50000000 0.30391623 1
Al Al5 1 0.50000000 0.50000000 0.69608377 1
Al Al6 1 0.00000000 0.50000000 0.12423093 1
Al Al7 1 0.50000000 0.00000000 0.12423093 1
Al Al8 1 0.00000000 0.50000000 0.87576907 1
Al Al9 1 0.50000000 0.00000000 0.87576907 1
Pd Pd10 1 0.00000000 0.00000000 0.00000000 1
| 0.024921
| null | null | 0.001025
| 3,213.141351
| 79.18119
|
[
3.0008394793568196,
6.262274715134429,
-0.1727421613904842,
6.079582044356821,
1.5271893079637007,
6.075657765195075,
0.08008671459483167,
5.430591849811516,
5.5531976290828755,
3.1588292795948316,
6.814871132918325,
3.7265081763773757,
0.18798180195891842,
4.629342108848287,
1.9820692305615857,
3.2667243669589188,
3.1601219142498422,
3.920846373243004,
3.158829279594832,
2.3588721732866134,
0.3497179747217146,
0.08008671459483195,
0.9745928901798042,
2.1764074274272143,
1.6735658509022349,
5.054780589606722,
3.9230738970712293,
4.752308415902235,
5.143855603339336,
3.805530862171667,
2.27642083633942,
6.924466243305548,
1.3634799183989228,
5.3551634013394205,
3.1852472199295465,
6.297738513981529,
2.5275270823061544,
7.32306347735463,
-1.5725548055176237,
4.786112024068315,
6.153147595745714,
-0.028738447382637543,
1.7073694590683142,
1.6363164273524158,
5.931654051187228,
5.606269647306155,
0.4664005457434995,
7.475470409322214,
2.27642083633942,
4.604216803168582,
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5.3551634013394205,
0.8649977797925814,
4.539435685405667,
1.6735658509022349,
2.6456084197587937,
2.0973847416329225,
4.752308415902235,
2.7346834334914076,
1.9798417067333611
] |
[
6.15748513,
0,
3.7703722276259623e-16,
-4.769671091480294e-16,
7.789464023098129,
-2.18801511619541,
0,
0,
8.09093072
] |
[
76,
76,
82,
82,
82,
82,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003573909>
|
Os(PbO2)3
|
Cmc2_1
|
O-Os-Pb
| 20
|
# generated using pymatgen
data_Os(PbO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15748513
_cell_length_b 8.09093072
_cell_length_c 8.09093072
_cell_angle_alpha 105.68974357
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Os(PbO2)3
_chemical_formula_sum 'Os2 Pb6 O12'
_cell_volume 388.06942778
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Os Os0 1 0.48734823 0.80394167 0.19605833 1
Os Os1 1 0.98734823 0.19605833 0.80394167 1
Pb Pb2 1 0.01300640 0.69717144 0.87488319 1
Pb Pb3 1 0.51300640 0.87488319 0.69717144 1
Pb Pb4 1 0.03052899 0.59430817 0.40569183 1
Pb Pb5 1 0.53052899 0.40569183 0.59430817 1
Pb Pb6 1 0.51300640 0.30282856 0.12511681 1
Pb Pb7 1 0.01300640 0.12511681 0.30282856 1
O O8 1 0.27179373 0.64892534 0.66036066 1
O O9 1 0.77179373 0.66036066 0.64892534 1
O O10 1 0.36969977 0.88895285 0.40891738 1
O O11 1 0.86969977 0.40891738 0.88895285 1
O O12 1 0.41048042 0.94012418 0.05987582 1
O O13 1 0.77728357 0.78993209 0.21006791 1
O O14 1 0.27728357 0.21006791 0.78993209 1
O O15 1 0.91048042 0.05987582 0.94012418 1
O O16 1 0.36969977 0.59108262 0.11104715 1
O O17 1 0.86969977 0.11104715 0.59108262 1
O O18 1 0.27179373 0.33963934 0.35107466 1
O O19 1 0.77179373 0.35107466 0.33963934 1
| 0.034296
| null | null | 0.010308
| 3,192.208554
| 30.488125
|
[
0,
0,
0,
2.6417275588358238,
0.9127955523298955,
1.5477214854294754,
0.5596058740452721,
2.738386656989686,
1.5477214861726571,
1.169094956353847,
1.3333752310214182,
3.2334067004690854,
2.0322384765272483,
2.3178069782981634,
-0.1379637288669524
] |
[
3.682788401231099,
0,
-1.3315768003137058,
-0.48145496835000356,
3.651182209319582,
-1.3315767988273428,
0,
0,
5.758596570743181
] |
[
63,
27,
27,
14,
14
] |
[
1,
1,
1
] |
mp-672294
|
Eu(CoSi)2
|
I4/mmm
|
Co-Eu-Si
| 5
|
# generated using pymatgen
data_Eu(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91612400
_cell_length_b 3.91612400
_cell_length_c 5.75859657
_cell_angle_alpha 109.87834643
_cell_angle_beta 109.87834643
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(CoSi)2
_chemical_formula_sum 'Eu1 Co2 Si2'
_cell_volume 77.43315019
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.36519000 0.36519000 0.73038000 1
Si Si4 1 0.63481000 0.63481000 0.26962000 1
| 0
| 0
| null | 0.088726
| 2,593.543092
| 129.875595
|
[
0.0007842107687085593,
0.0009141371896326164,
0.0020107105370672606,
2.1233563927317287,
2.4751496510537287,
-0.19766555092565055,
0.5381502509868928,
2.8536669691185264,
1.3798131569946,
2.7385994956448823,
0.9659678206598129,
1.379813155904411,
1.3683302611362347,
1.5950323489507379,
3.5083884840561863
] |
[
3.819849502181963,
0,
-1.4898052515330784,
-0.581048987134016,
3.7753982969174262,
-1.4898052493527003,
0,
0,
5.641935381090188
] |
[
63,
27,
14,
14,
14
] |
[
1,
1,
1
] |
alex<agm002316387>
|
EuCoSi3
|
I4mm
|
Co-Eu-Si
| 5
|
# generated using pymatgen
data_EuCoSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10009389
_cell_length_b 4.10009389
_cell_length_c 5.64193538
_cell_angle_alpha 111.30661611
_cell_angle_beta 111.30661611
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCoSi3
_chemical_formula_sum 'Eu1 Co1 Si3'
_cell_volume 81.36490752
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00024213 0.00024213 0.00048426 1
Co Co1 1 0.65559961 0.65559961 0.31119923 1
Si Si2 1 0.75585852 0.25585852 0.51171705 1
Si Si3 1 0.25585852 0.75585852 0.51171705 1
Si Si4 1 0.42248055 0.42248055 0.84496111 1
| 0
| null | null | 0.081609
| 2,420.652489
| 99.068649
|
[
4.19385380754083,
1.167053654938412,
4.780244228407424,
0.4915726457758044,
5.201141835519212,
3.8088894457714,
4.091701920231769,
4.351151400167224,
2.475200145888853,
0.5937245330848655,
2.0170440902904,
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1.1713566133291593,
1.5920488726144058,
2.1472834185447054,
3.5140698399874766,
4.776146617843218,
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4.50654581556979,
1.5920488726144062,
0.3279167274915382,
0.1788806377468447,
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0.32791672708941144,
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0.19012651033291922,
4.339541005198057,
1.3650643513780993,
2.0582941471213303,
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6.1839145598134095,
1.1242103282217712,
1.7242003851850611,
4.549162096606912,
1.1242103284282265,
-0.8568905105041733,
3.3683786758730276,
0.46570694424802955,
0.34588544811857797,
5.003131139079525,
-1.4024606925403824,
5.183099225128723,
0.18428093064421555,
-0.46837687364082287,
2.961226068131574,
1.819033393850713,
-0.4683768738472777,
2.3427132266583177,
3.1840977452288115,
4.294566837089412,
0,
0,
0
] |
[
6.670378404481263,
0,
-3.6387333821063375,
-1.984951951164628,
6.368195490457625,
-3.6387333829105897,
0,
0,
7.933300219597875
] |
[
19,
19,
19,
19,
19,
19,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-643245
|
K3MnH5
|
I4/mcm
|
H-K-Mn
| 18
|
# generated using pymatgen
data_K3MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59831091
_cell_length_b 7.59831091
_cell_length_c 7.93330022
_cell_angle_alpha 118.61274459
_cell_angle_beta 118.61274459
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MnH5
_chemical_formula_sum 'K6 Mn2 H10'
_cell_volume 336.99289772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.18326285 0.31673715 0.00000000 1
K K1 1 0.81673715 0.68326285 0.00000000 1
K K2 1 0.68326285 0.18326285 0.00000000 1
K K3 1 0.31673715 0.81673715 0.00000000 1
K K4 1 0.25000000 0.25000000 0.50000000 1
K K5 1 0.75000000 0.75000000 0.50000000 1
Mn Mn6 1 0.25000000 0.75000000 0.50000000 1
Mn Mn7 1 0.75000000 0.25000000 0.50000000 1
H H8 1 0.47106230 0.71435654 0.68541884 1
H H9 1 0.21435654 0.97106230 0.68541884 1
H H10 1 0.97106230 0.47106230 0.68541884 1
H H11 1 0.71435654 0.21435654 0.68541884 1
H H12 1 0.52893770 0.28564346 0.31458116 1
H H13 1 0.78564346 0.02893770 0.31458116 1
H H14 1 0.02893770 0.52893770 0.31458116 1
H H15 1 0.28564346 0.78564346 0.31458116 1
H H16 1 0.50000000 0.50000000 0.00000000 1
H H17 1 0.00000000 0.00000000 0.00000000 1
| 0.058666
| 1.5729
| null | null | 5,477.533703
| 14.754769
|
[
0.7616402246366529,
0.9459881069132419,
1.6334212829601902,
3.0955697018122805,
4.201704404994982,
1.08433289256992,
2.949352481021703,
2.4347930280069128,
4.034799779596259,
0.9078574454272305,
2.712899483901311,
-1.3170456040661482,
3.168407556658324,
1.707709103808666,
2.6416409991716936,
2.0880279494464746,
3.8746576524205962,
-1.441381243512326,
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3.6574289921413023,
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1.6104857667109957,
3.0014501446100432,
3.2321297264460416,
0.6888023697906092,
3.439983408099559,
0.07611317635841701,
1.76918197700246,
1.2730348594876282,
4.159135419042437,
-0.13683006332929867,
1.4902635197669207,
-0.7992771055567426,
2.246724159737938,
2.1462423672981803,
-0.5143755509159315
] |
[
4.329850558834756,
0,
-0.7412369528076015,
-0.47264063238582227,
5.1476925119082235,
-2.7608759904809492,
0,
0,
6.219867118818661
] |
[
19,
19,
25,
25,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002340345>
|
KMnH4
|
C2/m
|
H-K-Mn
| 12
|
# generated using pymatgen
data_KMnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39283941
_cell_length_b 5.86042350
_cell_length_c 6.21986712
_cell_angle_alpha 118.10606148
_cell_angle_beta 99.71442557
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnH4
_chemical_formula_sum 'K2 Mn2 H8'
_cell_volume 138.63299693
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.80403548 0.81623066 0.63246131 1
K K1 1 0.19596452 0.18376934 0.36753869 1
Mn Mn2 1 0.26720208 0.52701274 0.05402547 1
Mn Mn3 1 0.73279792 0.47298726 0.94597453 1
H H4 1 0.23202832 0.66825736 0.33651472 1
H H5 1 0.43559632 0.58306711 0.83036915 1
H H6 1 0.00000000 0.71049873 0.00000000 1
H H7 1 0.56440368 0.75269795 0.16963085 1
H H8 1 0.76797168 0.33174264 0.66348528 1
H H9 1 0.56440368 0.41693289 0.16963085 1
H H10 1 0.00000000 0.28950127 0.00000000 1
H H11 1 0.43559632 0.24730205 0.83036915 1
| 0.037092
| null | null | -0
| 4,045.204447
| 35.850353
|
[
0.08516536053694981,
3.5497953672652507,
-0.14329178643432175,
1.7273953518200449,
1.1742940893557505,
2.8750602627366635,
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4.620652529376732,
5.374527996831235,
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1.0025790315710144,
4.668130387416283,
1.3091690302626395,
1.0025790315710141,
0.07675417637565858,
0.3935485672485992,
3.8803995338049573,
2.839826717213195,
-2.6825952702426688,
3.8803995338049573,
1.0115230469612897,
2.5970749997368174,
3.5892820897472757,
1.4118133562197983
] |
[
5.078415148770742,
0,
-2.763072540788719,
-3.2844599825661898,
4.751002555819,
-0.25527950834197005,
0,
0,
5.78142459
] |
[
19,
19,
25,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm003478809>
|
K2MnH5
|
I4mm
|
H-K-Mn
| 8
|
# generated using pymatgen
data_K2MnH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78142459
_cell_length_b 5.78142459
_cell_length_c 5.78142459
_cell_angle_alpha 92.53072494
_cell_angle_beta 118.54980092
_cell_angle_gamma 118.54980092
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MnH5
_chemical_formula_sum 'K2 Mn1 H5'
_cell_volume 139.49168815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.75283236 0.25283236 1
K K1 1 0.50000000 0.25283236 0.75283236 1
Mn Mn2 1 0.00000000 0.02743632 0.02743632 1
H H3 1 1.00000000 0.78897527 0.18324617 1
H H4 1 0.39427090 0.18324617 0.18324617 1
H H5 1 0.60572910 0.78897527 0.78897527 1
H H6 1 1.00000000 0.18324617 0.78897527 1
H H7 1 0.00000000 0.24452112 0.24452112 1
| 0.052737
| null | null | 0.028696
| 4,971.688631
| 13.195383
|
[
2.2696763627578083,
2.4465989595221918,
0.8125481560534227,
1.2540893186173754,
1.351846312726733,
4.581701133959913,
0,
0,
0,
3.033054635337482,
3.2694830138575504,
3.6014811652067866,
0.4907110460377024,
0.5289622583913738,
1.7927681248065495,
1.6191901863566427,
3.7984452722489244,
5.915563909249261,
3.6664583357061344,
1.8992226361244622,
5.915563910263582
] |
[
3.809150990037084,
0,
-1.0426292384718499,
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3.7984452722489244,
-1.0426292405004929,
0,
0,
7.479507768985679
] |
[
19,
19,
25,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm001084533>
|
K2MnH4
|
I4/mmm
|
H-K-Mn
| 7
|
# generated using pymatgen
data_K2MnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94926664
_cell_length_b 3.94926664
_cell_length_c 7.47950777
_cell_angle_alpha 105.30788477
_cell_angle_beta 105.30788477
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2MnH4
_chemical_formula_sum 'K2 Mn1 H4'
_cell_volume 108.21988796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.64410536 0.64410536 0.28821072 1
K K1 1 0.35589464 0.35589464 0.71178928 1
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1
H H3 1 0.86074243 0.86074243 0.72148486 1
H H4 1 0.13925757 0.13925757 0.27851514 1
H H5 1 0.00000000 0.50000000 0.00000000 1
H H6 1 0.50000000 0.00000000 0.00000000 1
| 0.091089
| null | null | 0.043883
| 4,971.688631
| 22.398317
|
[
5.1545271714813525,
3.6448011167647785,
8.927902949999998,
1.7181757238271174,
1.2149337055882585,
2.9759676499999994,
3.436351447654235,
2.4298674111765184,
5.951935299999999,
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0,
0,
2.4000229353208478,
3.8954572483923267,
7.746908936693693,
1.3636944229874628,
0.9642775739607113,
5.951935299999999,
2.400022935320848,
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4.156961663306304,
4.472679959987622,
0.9642775739607102,
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5.509008472321007,
3.895457248392327,
5.951935299999999,
4.472679959987622,
0.9642775739607102,
7.746908936693693
] |
[
5.154527171481354,
0,
2.9759676499999994,
1.7181757238271165,
4.8597348223530386,
2.97596765,
0,
0,
5.951935299999999
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[
19,
19,
19,
25,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
alex<agm002340569>
|
K3MnH6
|
Fm-3m
|
H-K-Mn
| 10
|
# generated using pymatgen
data_K3MnH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95193530
_cell_length_b 5.95193530
_cell_length_c 5.95193530
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3MnH6
_chemical_formula_sum 'K3 Mn1 H6'
_cell_volume 149.09380816
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Mn Mn3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.19842185 0.80157815 0.19842185 1
H H5 1 0.19842185 0.19842185 0.80157815 1
H H6 1 0.80157815 0.19842185 0.19842185 1
H H7 1 0.80157815 0.19842185 0.80157815 1
H H8 1 0.80157815 0.80157815 0.19842185 1
H H9 1 0.19842185 0.80157815 0.80157815 1
| 0.004445
| null | null | 0.013431
| 5,477.533703
| 15.562489
|
[
0,
0,
0,
5.832863462117724,
4.124457307798685,
10.102815870000002,
1.9442878207059082,
1.3748191025995626,
3.3676052900000006,
6.664511326358795,
4.712521110918283,
11.543272157519576,
4.169567850292849,
4.712521110918282,
10.102815870000002,
6.664511326358795,
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1.9442877818201512,
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0.7867552994799654,
4.808061577519575,
1.1126399564648364,
0.7867552994799654,
1.9271490024804259
] |
[
5.832863462117723,
0,
3.367605290000001,
1.9442878207059078,
5.499276410398246,
3.3676052900000006,
0,
0,
6.73521058
] |
[
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003521315>
|
Tb(RuO4)2
|
Fm-3m
|
O-Ru-Tb
| 11
|
# generated using pymatgen
data_Tb(RuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73521058
_cell_length_b 6.73521058
_cell_length_c 6.73521058
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(RuO4)2
_chemical_formula_sum 'Tb1 Ru2 O8'
_cell_volume 216.04217409
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Ru Ru1 1 0.25000000 0.25000000 0.25000000 1
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1
O O3 1 0.14306524 0.57080429 0.14306524 1
O O4 1 0.14306524 0.14306524 0.14306524 1
O O5 1 0.57080429 0.14306524 0.14306524 1
O O6 1 0.85693476 0.85693476 0.42919571 1
O O7 1 0.14306524 0.14306524 0.57080429 1
O O8 1 0.85693476 0.85693476 0.85693476 1
O O9 1 0.42919571 0.85693476 0.85693476 1
O O10 1 0.85693476 0.42919571 0.85693476 1
| 0.060914
| null | null | 0.000375
| 4,444.820145
| 54.134365
|
[
3.5881906237569114,
1.8200662436519819,
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0.10595686573195721,
3.83499670171943,
1.2138370263958036,
3.701268990928998,
5.663444378413702,
1.1562022384772013,
1.7258359999866775,
0.7238206495087962,
3.562218501824208,
5.3211481251837185,
2.5522683262030683,
3.504583713905605,
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2.569993684177351,
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2.6798123640404885,
4.367369579537641,
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4.439992760498375,
5.4565701897102645,
1.9093970935714353,
0.3897359019310154,
5.85296286578897
] |
[
6.472200485980534,
0,
-0.9086244448492958,
-1.0450954950648583,
6.387265027922498,
-0.9086244448492957,
0,
0,
6.53566963
] |
[
65,
65,
65,
65,
65,
65,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003570808>
|
Tb3RuO6
|
R-3
|
O-Ru-Tb
| 20
|
# generated using pymatgen
data_Tb3RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53566963
_cell_length_b 6.53566963
_cell_length_c 6.53566963
_cell_angle_alpha 97.99145747
_cell_angle_beta 97.99145747
_cell_angle_gamma 97.99145747
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3RuO6
_chemical_formula_sum 'Tb6 Ru2 O12'
_cell_volume 270.18235865
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.71504764 0.39958704 0.88667753 1
Tb Tb1 1 0.39958704 0.88667753 0.71504764 1
Tb Tb2 1 0.11332247 0.28495236 0.60041296 1
Tb Tb3 1 0.88667753 0.71504764 0.39958704 1
Tb Tb4 1 0.60041296 0.11332247 0.28495236 1
Tb Tb5 1 0.28495236 0.60041296 0.11332247 1
Ru Ru6 1 0.00000000 0.00000000 0.00000000 1
Ru Ru7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.06101765 0.30486793 0.94640883 1
O O9 1 0.69513207 0.05359117 0.93898235 1
O O10 1 0.41955553 0.56345620 0.80489963 1
O O11 1 0.05359117 0.93898235 0.69513207 1
O O12 1 0.80489963 0.41955553 0.56345620 1
O O13 1 0.43654380 0.19510037 0.58044447 1
O O14 1 0.56345620 0.80489963 0.41955553 1
O O15 1 0.19510037 0.58044447 0.43654380 1
O O16 1 0.94640883 0.06101765 0.30486793 1
O O17 1 0.58044447 0.43654380 0.19510037 1
O O18 1 0.30486793 0.94640883 0.06101765 1
O O19 1 0.93898235 0.69513207 0.05359117 1
| 0.06356
| null | null | 0.007435
| 3,464.554593
| 154.378464
|
[
1.5631163080587005,
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1.5690015972014948,
2.7150971262109564,
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7.74523190904418,
0,
0,
5.171790525,
0,
0,
0
] |
[
6.271687830000001,
0,
1.7766245677385228e-15,
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5.431440985385699,
3.840301213130455e-16,
0,
0,
10.34358105
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
14
] |
[
1,
1,
1
] |
mp-1026704
|
Mg14CdSi
|
P-6m2
|
Cd-Mg-Si
| 16
|
# generated using pymatgen
data_Mg14CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27168783
_cell_length_b 6.27168783
_cell_length_c 10.34358105
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CdSi
_chemical_formula_sum 'Mg14 Cd1 Si1'
_cell_volume 352.34687174
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50051083 0.00102166 0.00000000 1
Mg Mg1 1 0.49988524 0.99977047 0.50000000 1
Mg Mg2 1 0.99897834 0.49948917 0.00000000 1
Mg Mg3 1 0.00022953 0.50011476 0.50000000 1
Mg Mg4 1 0.50051083 0.49948917 0.00000000 1
Mg Mg5 1 0.49988524 0.50011476 0.50000000 1
Mg Mg6 1 0.16530844 0.83469156 0.75117518 1
Mg Mg7 1 0.16530844 0.83469156 0.24882482 1
Mg Mg8 1 0.66938312 0.83469156 0.75117518 1
Mg Mg9 1 0.66938312 0.83469156 0.24882482 1
Mg Mg10 1 0.16530844 0.33061688 0.75117518 1
Mg Mg11 1 0.16530844 0.33061688 0.24882482 1
Mg Mg12 1 0.66666667 0.33333333 0.74879598 1
Mg Mg13 1 0.66666667 0.33333333 0.25120402 1
Cd Cd14 1 0.00000000 0.00000000 0.50000000 1
Si Si15 1 0.00000000 0.00000000 0.00000000 1
| 0.066166
| 0
| null | -0
| 716.262052
| 38.88797
|
[
0.4928737770714915,
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0,
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1.5564219893919784,
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3.0792094228792157,
3.4568789407499754,
3.457696033536693,
4.562986096787993,
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] |
[
5.031194073371422,
0,
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4.926735076606746,
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0,
0,
6.719867301927694
] |
[
49,
49,
28,
28,
16,
16,
16,
16
] |
[
1,
1,
1
] |
alex<agm002181886>
|
InNiS2
|
I-42d
|
In-Ni-S
| 8
|
# generated using pymatgen
data_InNiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51762874
_cell_length_b 5.51762874
_cell_length_c 6.71986730
_cell_angle_alpha 114.23913573
_cell_angle_beta 114.23913573
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InNiS2
_chemical_formula_sum 'In2 Ni2 S4'
_cell_volume 166.56777207
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.75000000 0.25000000 0.50000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.25000000 0.75000000 0.50000000 1
S S4 1 0.12500000 0.07383165 0.75000000 1
S S5 1 0.32383165 0.87500000 0.25000000 1
S S6 1 0.62500000 0.67616835 0.75000000 1
S S7 1 0.92616835 0.37500000 0.25000000 1
| 0.076868
| null | null | 0.010689
| 1,606.648084
| 45.989323
|
[
2.133456856304386,
2.198604109371786,
1.8167787624893499,
1.2910388026620072,
1.3304619139140128,
7.445137777516689,
0,
0,
0,
0.8030404425761756,
2.6467995174643484,
4.630958269688021,
2.621455216390218,
0.8822665058214496,
4.630958270318018,
2.7516356498668197,
2.8356595678494414,
5.381680304691481,
0.6728600090995729,
0.6934064554363563,
3.8802362353145585,
3.00101499082649,
3.0926539901916854,
6.819796424839982,
1.7122478294831964,
1.764533011642899,
9.87415804468802,
0.4234806681399033,
0.4364120330941128,
2.4421201151660576
] |
[
3.5306626032972384,
0,
-0.6122415040519836,
-0.1061669443308453,
3.5290660232857984,
-0.6122415053119779,
0,
0,
10.48639954937
] |
[
66,
66,
66,
28,
28,
5,
5,
6,
6,
6
] |
[
1,
1,
1
] |
alex<agm004487722>
|
Dy3Ni2B2C3
|
I4/mmm
|
B-C-Dy-Ni
| 10
|
# generated using pymatgen
data_Dy3Ni2B2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58335291
_cell_length_b 3.58335291
_cell_length_c 10.48639955
_cell_angle_alpha 99.83765994
_cell_angle_beta 99.83765994
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ni2B2C3
_chemical_formula_sum 'Dy3 Ni2 B2 C3'
_cell_volume 130.65992454
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.62299886 0.62299886 0.24599771 1
Dy Dy1 1 0.37700114 0.37700114 0.75400229 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.75000000 0.25000000 0.50000000 1
Ni Ni4 1 0.25000000 0.75000000 0.50000000 1
B B5 1 0.80351559 0.80351559 0.60703118 1
B B6 1 0.19648441 0.19648441 0.39296882 1
C C7 1 0.87633781 0.87633781 0.75267561 1
C C8 1 0.50000000 0.50000000 0.00000000 1
C C9 1 0.12366219 0.12366219 0.24732439 1
| 0.067189
| null | null | -0.000002
| 2,639.218575
| 164.541046
|
[
-1.0959970987442471e-16,
1.789899095,
6.279110110627584,
1.789899095,
0,
1.251561469372416,
0,
0,
3.76533579,
1.789899095,
1.789899095,
3.76533579,
1.789899095,
0,
4.868857585398312,
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1.789899095,
1.1690780988633918,
1.789899095,
0,
6.361593481136608
] |
[
3.57979819,
0,
2.1919941974884941e-16,
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3.57979819,
2.1919941974884941e-16,
0,
0,
7.53067158
] |
[
66,
66,
28,
28,
5,
5,
6,
6
] |
[
1,
1,
1
] |
alex<agm002137567>
|
DyNiBC
|
P4/nmm
|
B-C-Dy-Ni
| 8
|
# generated using pymatgen
data_DyNiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.57979819
_cell_length_b 3.57979819
_cell_length_c 7.53067158
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyNiBC
_chemical_formula_sum 'Dy2 Ni2 B2 C2'
_cell_volume 96.50521832
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.83380480 1
Dy Dy1 1 0.50000000 0.00000000 0.16619520 1
Ni Ni2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
B B4 1 0.50000000 0.00000000 0.64653697 1
B B5 1 0.00000000 0.50000000 0.35346303 1
C C6 1 0.00000000 0.50000000 0.15524221 1
C C7 1 0.50000000 0.00000000 0.84475779 1
| 0
| null | null | -0.000237
| 2,538.439015
| 169.145889
|
[
5.0555368901795426,
4.6289795981993525,
6.531728463069749,
1.3988453552978166,
1.2808187837156817,
5.983187533097189,
4.090607638860985,
2.6196422385498597,
4.258809504950514,
2.9691440261841855,
3.8444479532017493,
4.258809504950512,
2.3637746066163734,
3.2901561433651754,
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3.4852382192931723,
2.065350428713284,
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5.439065211400356,
4.1413748952351686,
0.8608460814441964,
4.39921845670726,
8.373541100931769,
4.457868244794684,
0.4707331705146774,
8.373541100931767,
0.30366944381363065,
2.117167540925915,
3.4908534711935557,
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0.11635211054314343,
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3.0925443050707,
4.760730078786913,
3.076862105859266,
2.817254076844334,
7.754185917380025
] |
[
5.932772817978244,
0,
2.741188678083468,
0.5216094274991149,
5.909798381915034,
2.741188678083468,
0,
0,
7.03253864
] |
[
56,
56,
1,
1,
1,
1,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644226
|
BaH2C2O5
|
C2/m
|
Ba-C-H-O
| 20
|
# generated using pymatgen
data_BaH2C2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53543485
_cell_length_b 6.53543485
_cell_length_c 7.03253864
_cell_angle_alpha 65.20109207
_cell_angle_beta 65.20109207
_cell_angle_gamma 75.61843878
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH2C2O5
_chemical_formula_sum 'Ba2 H4 C4 O10'
_cell_volume 246.57129164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.21672800 0.21672800 0.68183100 1
Ba Ba1 1 0.78327200 0.78327200 0.31816900 1
H H2 1 0.55672900 0.34947900 0.82075900 1
H H3 1 0.34947900 0.55672900 0.82075900 1
H H4 1 0.44327100 0.65052100 0.17924100 1
H H5 1 0.65052100 0.44327100 0.17924100 1
C C6 1 0.76263500 0.95850800 0.76055000 1
C C7 1 0.95850800 0.76263500 0.76055000 1
C C8 1 0.23736500 0.04149200 0.23945000 1
C C9 1 0.04149200 0.23736500 0.23945000 1
O O10 1 0.74439400 0.07965300 0.86948300 1
O O11 1 0.07965300 0.74439400 0.86948300 1
O O12 1 0.25560600 0.92034700 0.13051700 1
O O13 1 0.92034700 0.25560600 0.13051700 1
O O14 1 0.64175300 0.98031200 0.65092800 1
O O15 1 0.98031200 0.64175300 0.65092800 1
O O16 1 0.35824700 0.01968800 0.34907200 1
O O17 1 0.01968800 0.35824700 0.34907200 1
O O18 1 0.47670900 0.47670900 0.73098600 1
O O19 1 0.52329100 0.52329100 0.26901400 1
| 0.056518
| 3.1849
| null | 0.000002
| 1,524.210944
| 33.086708
|
[
3.5123143631115448,
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3.512314363111545,
6.0835069277145,
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1.7561571815557722,
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5.002322411488178,
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2.501161205744089,
4.332138285308628,
3.9135678114493175,
1.0111531573674561,
1.7513686424058728,
6.0207574013334435
] |
[
7.02462872622309,
0,
-2.4835813044344763,
-3.512314363111545,
6.0835069277145,
-2.483581302782762,
0,
0,
7.45074391
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[
65,
65,
65,
65,
31,
31,
31,
31,
31,
31,
26,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] |
mp-630372
|
Tb4Ga6FeGe6
|
Im-3m
|
Fe-Ga-Ge-Tb
| 17
|
# generated using pymatgen
data_Tb4Ga6FeGe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.45074391
_cell_length_b 7.45074391
_cell_length_c 7.45074391
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4Ga6FeGe6
_chemical_formula_sum 'Tb4 Ga6 Fe1 Ge6'
_cell_volume 318.40290254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.50000000 0.50000000 0.50000000 1
Tb Tb1 1 0.50000000 0.00000000 0.00000000 1
Tb Tb2 1 1.00000000 0.00000000 0.50000000 1
Tb Tb3 1 0.00000000 0.50000000 0.00000000 1
Ga Ga4 1 0.25000000 0.50000000 0.75000000 1
Ga Ga5 1 0.25000000 0.75000000 0.50000000 1
Ga Ga6 1 0.50000000 0.75000000 0.25000000 1
Ga Ga7 1 0.50000000 0.25000000 0.75000000 1
Ga Ga8 1 0.75000000 0.50000000 0.25000000 1
Ga Ga9 1 0.75000000 0.25000000 0.50000000 1
Fe Fe10 1 0.00000000 0.00000000 0.00000000 1
Ge Ge11 1 0.00000000 0.71211200 0.71211200 1
Ge Ge12 1 0.28788800 0.28788800 1.00000000 1
Ge Ge13 1 0.71211200 0.71211200 1.00000000 1
Ge Ge14 1 0.00000000 0.28788800 0.28788800 1
Ge Ge15 1 0.28788800 0.00000000 0.28788800 1
Ge Ge16 1 0.71211200 0.00000000 0.71211200 1
| 0.034467
| 0
| null | -0.000034
| 2,375.45292
| 79.236092
|
[
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2.314830155,
10.194229026633826,
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2.3023602333661737,
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0,
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3.800585186159098,
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7.358298047690763,
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2.314830155,
5.1382912123092375
] |
[
4.62966031,
0,
2.8348493398905214e-16,
-2.8348493398905214e-16,
4.62966031,
2.8348493398905214e-16,
0,
0,
12.49658926
] |
[
56,
56,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
35,
35,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-642844
|
BaH5BrO3
|
P4/nmm
|
Ba-Br-H-O
| 20
|
# generated using pymatgen
data_BaH5BrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62966031
_cell_length_b 4.62966031
_cell_length_c 12.49658926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH5BrO3
_chemical_formula_sum 'Ba2 H10 Br2 O6'
_cell_volume 267.84882735
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.81576091 1
Ba Ba1 1 0.50000000 0.00000000 0.18423909 1
H H2 1 0.17907904 0.00000000 0.64052862 1
H H3 1 0.82092096 0.00000000 0.64052862 1
H H4 1 0.50000000 0.67907904 0.64052862 1
H H5 1 0.50000000 0.32092096 0.64052862 1
H H6 1 0.32092096 0.50000000 0.35947138 1
H H7 1 0.67907904 0.50000000 0.35947138 1
H H8 1 0.00000000 0.82092096 0.35947138 1
H H9 1 0.00000000 0.17907904 0.35947138 1
H H10 1 0.50000000 0.00000000 0.51098160 1
H H11 1 0.00000000 0.50000000 0.48901840 1
Br Br12 1 0.50000000 0.00000000 0.90920898 1
Br Br13 1 0.00000000 0.50000000 0.09079102 1
O O14 1 0.00000000 0.00000000 0.68787222 1
O O15 1 0.50000000 0.50000000 0.68787222 1
O O16 1 0.50000000 0.50000000 0.31212778 1
O O17 1 0.00000000 0.00000000 0.31212778 1
O O18 1 0.50000000 0.00000000 0.58882451 1
O O19 1 0.00000000 0.50000000 0.41117549 1
| 0.038196
| 4.7616
| null | null | 3,360.07046
| 15.940398
|
[
2.7794127616235733,
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1.0422569944241944,
4.550854256479555,
0.3883968663050596,
1.7371557671993787,
1.653720801479555,
3.555339201471524
] |
[
5.558825523247147,
0,
0.019234355553166157,
-3.5479652123684624e-16,
5.79426691,
3.5479652123684624e-16,
0,
0,
7.86823778
] |
[
3,
3,
57,
57,
57,
57,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-6644
|
LiLa2RuO6
|
P2_1/c
|
La-Li-O-Ru
| 20
|
# generated using pymatgen
data_LiLa2RuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55885880
_cell_length_b 5.79426691
_cell_length_c 7.86823778
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.80174895
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2RuO6
_chemical_formula_sum 'Li2 La4 Ru2 O12'
_cell_volume 253.43057899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
La La2 1 0.51186438 0.43993420 0.75127743 1
La La3 1 0.98813562 0.93993420 0.74872257 1
La La4 1 0.48813562 0.56006580 0.24872257 1
La La5 1 0.01186438 0.06006580 0.25127743 1
Ru Ru6 1 0.00000000 0.50000000 0.00000000 1
Ru Ru7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.58901030 0.97293131 0.25670291 1
O O9 1 0.91098970 0.47293131 0.24329709 1
O O10 1 0.41098970 0.02706869 0.74329709 1
O O11 1 0.08901030 0.52706869 0.75670291 1
O O12 1 0.68749590 0.71459361 0.54890428 1
O O13 1 0.81250410 0.21459361 0.95109572 1
O O14 1 0.28985186 0.30967107 0.04463201 1
O O15 1 0.21014814 0.80967107 0.45536799 1
O O16 1 0.71014814 0.69032893 0.95536799 1
O O17 1 0.78985186 0.19032893 0.54463201 1
O O18 1 0.18749590 0.78540639 0.04890428 1
O O19 1 0.31250410 0.28540639 0.45109572 1
| 0
| 0.1881
| null | null | 3,625.690782
| 134.176895
|
[
1.912383235,
0,
1.1709970037429054e-16,
-1.5429839863971866e-16,
2.51988408,
1.5429839863971866e-16,
0,
0,
2.51988408,
1.9123832349999998,
2.51988408,
2.5198840800000006,
0,
0,
0
] |
[
3.82476647,
0,
2.3419940074858107e-16,
-3.085967972794373e-16,
5.03976816,
3.085967972794373e-16,
0,
0,
5.03976816
] |
[
3,
57,
57,
44,
8
] |
[
1,
1,
1
] |
alex<agm001649720>
|
LiLa2RuO
|
P4/mmm
|
La-Li-O-Ru
| 5
|
# generated using pymatgen
data_LiLa2RuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82476647
_cell_length_b 5.03976816
_cell_length_c 5.03976816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiLa2RuO
_chemical_formula_sum 'Li1 La2 Ru1 O1'
_cell_volume 97.14624996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.00000000 1
La La1 1 0.00000000 0.50000000 0.00000000 1
La La2 1 0.00000000 0.00000000 0.50000000 1
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.00000000 1
| 0.062384
| null | null | 0.000082
| 4,247.972032
| 85.621216
|
[
2.026612525627018,
4.561982309403596,
0.679497324524329,
1.0738607722793525,
0.703500337842032,
1.6778569705478614,
0.27490752634203164,
1.933800525169511,
-0.9659857634353468,
1.4284849693776145,
0.9590428461044032,
5.212310846318091,
2.825565771564339,
3.3316821220761152,
3.323340058507537,
1.6719883285287562,
4.306439801141223,
-2.8549565512459005,
-0.9819476632185625,
3.1867109582583963,
1.898309667508915,
4.082420961124933,
2.0787716889872305,
0.45904462756327497,
2.996740532956096,
1.2387462847677941,
3.7723117830396418,
0.10373276495027475,
4.026736362477832,
-1.4149574879674522,
-1.714378160904371,
4.177297310019042,
1.597603915433102,
0.22540390880171776,
3.0026752313355876,
1.5568821696472495,
4.814851458810742,
1.0881853372265846,
0.7597503796390878,
2.875069389104652,
2.2628074159100398,
0.8004721254249408,
0.5926235360198343,
1.0064427735497348,
5.748178170832649,
2.5078497618865363,
4.259039873695891,
3.1586311760931665
] |
[
5.716756325568579,
0,
-2.3213481005762,
-2.6162830276622087,
5.265482647245626,
-1.8707526562052357,
0,
0,
6.549455051853625
] |
[
20,
20,
1,
1,
1,
1,
6,
6,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-644418
|
CaH2CClO3
|
C2/m
|
C-Ca-Cl-H-O
| 16
|
# generated using pymatgen
data_CaH2CClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17008589
_cell_length_b 6.17008589
_cell_length_c 6.54945505
_cell_angle_alpha 107.64973489
_cell_angle_beta 112.10012109
_cell_angle_gamma 106.18872277
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaH2CClO3
_chemical_formula_sum 'Ca2 H4 C2 Cl2 O6'
_cell_volume 197.14829797
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.24898945 0.13360605 0.38259550 1
Ca Ca1 1 0.75101055 0.86639395 0.61740450 1
H H2 1 0.33323245 0.18213769 0.96597257 1
H H3 1 0.21616512 0.36725988 0.03402743 1
H H4 1 0.66676755 0.81786231 0.03402743 1
H H5 1 0.78383488 0.63274012 0.96597257 1
C C6 1 0.10520776 0.60520776 0.50000000 1
C C7 1 0.89479224 0.39479224 0.50000000 1
Cl Cl8 1 0.36813089 0.76474212 0.13287301 1
Cl Cl9 1 0.63186911 0.23525788 0.86712699 1
O O10 1 0.30040743 0.57025641 0.50707136 1
O O11 1 0.06318505 0.79333607 0.49292864 1
O O12 1 0.69959257 0.42974359 0.49292864 1
O O13 1 0.93681495 0.20666393 0.50707136 1
O O14 1 0.19113970 0.19113970 0.00000000 1
O O15 1 0.80886030 0.80886030 0.00000000 1
| 0.092195
| 3.5857
| null | null | 1,057.260261
| 26.879271
|
[
0,
0,
0,
3.307329219193358,
2.3386349185080326,
5.728462244999999,
1.1024430730644523,
0.7795449728360102,
1.9094874149999996
] |
[
3.3073292191933583,
0,
1.9094874149999996,
1.1024430730644519,
3.1181798913440435,
1.9094874150000003,
0,
0,
3.8189748299999997
] |
[
70,
1,
1
] |
[
1,
1,
1
] |
mp-634751
|
YbH2
|
Fm-3m
|
H-Yb
| 3
|
# generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81897483
_cell_length_b 3.81897483
_cell_length_c 3.81897483
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb1 H2'
_cell_volume 39.38450492
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
| 0.059303
| 0.0014
| null | -0.000068
| 3,100
| 42.887527
|
[
-1.5405115558608828,
4.548533021449709,
10.3696064,
3.1429975182953576,
1.8231177500336324,
10.3696064,
1.5948049783416902,
4.553594485548866,
5.184803200000001,
1.6003954438086403,
4.540986413999401,
10.3696064,
0.0041451291870925585,
1.8201138613132997,
5.1848032,
0.017868951163039364,
1.821482613557534,
10.3696064,
3.1789009032793363,
3.643735515153012,
2.6278437740184972,
3.1789009032793363,
3.643735515153012,
7.741762625981505,
1.5778479979738258,
0.8923948703541498,
2.627843774018497,
1.5778479979738258,
0.8923948703541498,
7.741762625981505,
0.009527851762109976,
3.646538169738335,
2.606292413645248,
0.009527851762109976,
3.646538169738335,
7.763313986354752,
4.711069420246585,
0.9106294766920793,
2.5767919203978886,
4.711069420246585,
0.9106294766920793,
7.792814479602113,
3.1569635309998407,
1.8149906846852129,
5.1848032,
-1.5297742177955493,
4.542284777948037,
5.1848032
] |
[
6.27594706,
0,
3.842909239323621e-16,
-3.1007399528926953,
5.456457023056046,
3.842909239323621e-16,
0,
0,
10.3696064
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
48,
14
] |
[
1,
1,
1
] |
mp-1026707
|
Mg14CdSi
|
Amm2
|
Cd-Mg-Si
| 16
|
# generated using pymatgen
data_Mg14CdSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27594706
_cell_length_b 6.27594706
_cell_length_c 10.36960640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.60826304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14CdSi
_chemical_formula_sum 'Mg14 Cd1 Si1'
_cell_volume 355.10131686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.83360558 0.16639442 1.00000000 1
Mg Mg1 1 0.33412116 0.66587884 1.00000000 1
Mg Mg2 1 0.83453319 0.66642936 0.50000000 1
Mg Mg3 1 0.83222252 0.66617851 1.00000000 1
Mg Mg4 1 0.33357064 0.16546681 0.50000000 1
Mg Mg5 1 0.33382149 0.16777748 0.00000000 1
Mg Mg6 1 0.66778415 0.83645159 0.74658211 1
Mg Mg7 1 0.66778415 0.83645159 0.25341789 1
Mg Mg8 1 0.16354841 0.33221585 0.74658211 1
Mg Mg9 1 0.16354841 0.33221585 0.25341789 1
Mg Mg10 1 0.66829779 0.33170221 0.74866043 1
Mg Mg11 1 0.66829779 0.33170221 0.25133957 1
Mg Mg12 1 0.16689025 0.83310975 0.75150533 1
Mg Mg13 1 0.16689025 0.83310975 0.24849467 1
Cd Cd14 1 0.33263172 0.66736828 0.50000000 1
Si Si15 1 0.83246047 0.16753953 0.50000000 1
| 0.078727
| 0
| null | -0
| 716.262052
| 38.580967
|
[
1.8952681149999997,
1.0942335563817642,
1.2689462500000002,
-6.583820980991344e-16,
2.188467112763529,
3.8068387500000003,
-6.583820980991344e-16,
2.188467112763529,
1.26894625,
1.8952681149999997,
1.0942335563817642,
3.8068387500000007,
0,
0,
0,
0,
0,
2.5378925
] |
[
3.7905362300000003,
0,
1.0737715227004464e-15,
-1.8952681150000013,
3.282700669145293,
2.3210340305607874e-16,
0,
0,
5.075785
] |
[
70,
70,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-632667
|
YbH2
|
P6_3/mmc
|
H-Yb
| 6
|
# generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79053623
_cell_length_b 3.79053623
_cell_length_c 5.07578500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb2 H4'
_cell_volume 63.15898667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.33333333 0.66666667 0.75000000 1
Yb Yb1 1 0.66666667 0.33333333 0.25000000 1
H H2 1 0.66666667 0.33333333 0.75000000 1
H H3 1 0.33333333 0.66666667 0.25000000 1
H H4 1 0.00000000 0.00000000 0.00000000 1
H H5 1 0.00000000 0.00000000 0.50000000 1
| 0.035382
| 0.5858
| null | 0
| 3,100
| 52.7439
|
[
2.65613625,
1.383154676753,
2.60494390926,
2.6561362499999994,
4.271816176753,
0.7483990907400004,
0.8853787499999999,
1.5055068232470001,
5.958286909260001,
0.8853787499999998,
4.3941683232469995,
4.10174209074,
2.6561362499999994,
4.924774999536,
2.873352189666001,
0.8853787499999998,
3.044932309827,
2.1280314678000005,
0.88537875,
0.156270809827,
1.2253115322,
2.65613625,
2.036113499536,
0.47999081033400026,
0.8853787499999998,
3.741209500464,
6.2266951896660006,
2.6561362499999994,
5.621052190173,
5.481374467800001,
2.65613625,
2.732390690173,
4.578654532200001,
0.88537875,
0.852548000464,
3.8333338103340004
] |
[
3.541515,
0,
2.1685525044411694e-16,
-3.537590059795192e-16,
5.777323,
3.537590059795192e-16,
0,
0,
6.706686
] |
[
70,
70,
70,
70,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] |
mp-864603
|
YbH2
|
Pnma
|
H-Yb
| 12
|
# generated using pymatgen
data_YbH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54151500
_cell_length_b 5.77732300
_cell_length_c 6.70668600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbH2
_chemical_formula_sum 'Yb4 H8'
_cell_volume 137.22198837
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.75000000 0.23941100 0.38841000 1
Yb Yb1 1 0.75000000 0.73941100 0.11159000 1
Yb Yb2 1 0.25000000 0.26058900 0.88841000 1
Yb Yb3 1 0.25000000 0.76058900 0.61159000 1
H H4 1 0.75000000 0.85243200 0.42843100 1
H H5 1 0.25000000 0.52704900 0.31730000 1
H H6 1 0.25000000 0.02704900 0.18270000 1
H H7 1 0.75000000 0.35243200 0.07156900 1
H H8 1 0.25000000 0.64756800 0.92843100 1
H H9 1 0.75000000 0.97295100 0.81730000 1
H H10 1 0.75000000 0.47295100 0.68270000 1
H H11 1 0.25000000 0.14756800 0.57156900 1
| 0
| 2.9088
| null | 0.000013
| 3,100
| 38.661354
|
[
0.23789499930420233,
4.565333572128024,
-0.3235061152913369,
3.556191847743608,
3.8839102935494676,
2.896125435296909,
2.0454727554703163,
1.1167635883255185,
0.2267144124024879,
2.6762324366118375,
0.772401400667974,
4.092755257411495,
4.186951528885128,
3.5395481058919227,
-0.9699154096940842,
5.994529285051243,
0.09097812208941665,
-0.4196948820002583,
6.554555136045624,
1.1167635883255191,
3.542534729798865,
-0.322130851690179,
3.539548105891921,
3.4463459629095383,
4.537687256077699,
1.5521038980724806,
1.5614199238745008,
1.6947370282777465,
3.1042077961449603,
-2.3046209211660966
] |
[
7.38063748387765,
0,
-2.304620921084902,
-3.991163427322157,
6.208415592289921,
-2.3046209212472912,
0,
0,
7.73208169
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
77,
77
] |
[
1,
1,
1
] |
mp-623108
|
Eu4Ir
|
I4_1/amd
|
Eu-Ir
| 10
|
# generated using pymatgen
data_Eu4Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73208169
_cell_length_b 7.73208169
_cell_length_c 7.73208169
_cell_angle_alpha 107.34109344
_cell_angle_beta 107.34109344
_cell_angle_gamma 113.82101543
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu4Ir
_chemical_formula_sum 'Eu8 Ir2'
_cell_volume 354.29994821
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.57012100 0.87558800 0.30546700 1
Eu Eu1 1 0.17987900 0.98534600 0.80546700 1
Eu Eu2 1 0.62558800 0.82012100 0.80546700 1
Eu Eu3 1 0.57012100 0.26465400 0.69453300 1
Eu Eu4 1 0.12441200 0.42987900 0.69453300 1
Eu Eu5 1 0.17987900 0.37441200 0.19453300 1
Eu Eu6 1 0.01465400 0.82012100 0.19453300 1
Eu Eu7 1 0.73534600 0.42987900 0.30546700 1
Ir Ir8 1 0.25000000 0.75000000 0.50000000 1
Ir Ir9 1 0.50000000 0.50000000 0.00000000 1
| 0
| 0
| null | 0.16241
| 4,541.495963
| 32.752018
|
[
3.4319769975000005,
0.6139384936931045,
1.3512525208307127,
1.1439923324999999,
3.5562489179063976,
2.29059251168769,
3.4319769975000005,
1.9098060498305354,
4.203401913451711,
1.1439923324999999,
2.2603813617689674,
-0.5615568809333075
] |
[
4.57596933,
0,
2.8019730964904795e-16,
-2.553503332729958e-16,
4.170187411599502,
-1.8947151174815968,
0,
0,
5.53656015
] |
[
63,
63,
77,
77
] |
[
1,
1,
1
] |
alex<agm002209580>
|
EuIr
|
Cmcm
|
Eu-Ir
| 4
|
# generated using pymatgen
data_EuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57596933
_cell_length_b 4.58043758
_cell_length_c 5.53656015
_cell_angle_alpha 114.43456440
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIr
_chemical_formula_sum 'Eu2 Ir2'
_cell_volume 105.65223806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.14722084 0.29444168 1
Eu Eu1 1 0.25000000 0.85277916 0.70555832 1
Ir Ir2 1 0.75000000 0.45796648 0.91593296 1
Ir Ir3 1 0.25000000 0.54203352 0.08406704 1
| 0
| null | null | 0.128865
| 6,450.858996
| 87.100075
|
[
-1.215094786924194,
3.49335853760986,
-0.841255391986189,
3.7613677302762825,
4.182067815387105,
3.4143328375643494,
3.4123465286824364,
1.397566710521668,
0.8308091853619214,
0.6703706416131395,
5.589150364698051,
5.138294999518497,
2.196981146368799,
4.87233093904188,
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0.3213494400192932,
2.8046492598326145,
2.55477134731607,
1.8857360239267762,
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0,
0,
0,
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6.79617622691818,
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5.973195460349851,
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1.4390226410781375,
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2.54472943828095,
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3.1352241713017084,
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1.1272051103429468,
2.4310455333810483,
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0.341227628860852,
1.6881492479927787,
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6.645489446358868,
4.280954936887641,
4.505610599886825,
3.8514929039180115,
0.8912631107429096
] |
[
6.512906744143963,
0,
-0.8694069211472033,
-2.430189573848388,
6.98671707521972,
-1.682510783972378,
0,
0,
8.52102189
] |
[
3,
25,
25,
25,
25,
25,
25,
25,
25,
25,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
mp-676780
|
LiMn9Se10
|
P-1
|
Li-Mn-Se
| 20
|
# generated using pymatgen
data_LiMn9Se10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57067901
_cell_length_b 7.58622959
_cell_length_c 8.52102189
_cell_angle_alpha 102.81388742
_cell_angle_beta 97.60345409
_cell_angle_gamma 106.74902113
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn9Se10
_chemical_formula_sum 'Li1 Mn9 Se10'
_cell_volume 387.73918893
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Mn Mn1 1 0.80087378 0.59857409 0.60059996 1
Mn Mn2 1 0.59857484 0.20003196 0.19807134 1
Mn Mn3 1 0.40142516 0.79996804 0.80192866 1
Mn Mn4 1 0.59754024 0.69737058 0.19617140 1
Mn Mn5 1 0.19912622 0.40142591 0.39940004 1
Mn Mn6 1 0.40245976 0.30262942 0.80382860 1
Mn Mn7 1 0.00000000 0.00000000 0.00000000 1
Mn Mn8 1 0.19777049 0.89704759 0.39814118 1
Mn Mn9 1 0.80222951 0.10295241 0.60185882 1
Se Se10 1 0.69709445 0.65204752 0.89840181 1
Se Se11 1 0.49867129 0.24858352 0.50183740 1
Se Se12 1 0.69707215 0.14506407 0.89734395 1
Se Se13 1 0.30292785 0.85493593 0.10265605 1
Se Se14 1 0.50132871 0.75141648 0.49816260 1
Se Se15 1 0.10250899 0.44874068 0.69498403 1
Se Se16 1 0.30290555 0.34795248 0.10159819 1
Se Se17 1 0.89982150 0.04883948 0.29956891 1
Se Se18 1 0.10017850 0.95116052 0.70043109 1
Se Se19 1 0.89749101 0.55125932 0.30501597 1
| 0.010485
| 0
| null | 0.107171
| 1,874.066328
| 47.760284
|
[
0,
0,
9.5008029,
0,
0,
0,
0,
0,
12.69769557507508,
0,
0,
6.303910224924917,
-2.800874658130208e-16,
2.060222959053178,
11.236432755731077,
1.7842054200000004,
1.0301114795265889,
7.765173044268924,
-2.800874658130208e-16,
2.060222959053178,
4.913320078032853,
1.7842054200000004,
1.0301114795265889,
14.088285721967148,
-2.800874658130208e-16,
2.060222959053178,
17.606110008538547,
1.7842054200000004,
1.0301114795265889,
1.395495791461453
] |
[
3.5684108400000003,
0,
1.0108485208404352e-15,
-1.784205420000001,
3.090334438579767,
2.185021456624359e-16,
0,
0,
19.0016058
] |
[
3,
25,
25,
25,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm002158147>
|
Li(MnSe2)3
|
P-3m1
|
Li-Mn-Se
| 10
|
# generated using pymatgen
data_Li(MnSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56841084
_cell_length_b 3.56841084
_cell_length_c 19.00160580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MnSe2)3
_chemical_formula_sum 'Li1 Mn3 Se6'
_cell_volume 209.54178283
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.00000000 0.00000000 0.33175671 1
Mn Mn3 1 0.00000000 0.00000000 0.66824329 1
Se Se4 1 0.66666667 0.33333333 0.40865878 1
Se Se5 1 0.33333333 0.66666667 0.59134122 1
Se Se6 1 0.66666667 0.33333333 0.74142606 1
Se Se7 1 0.33333333 0.66666667 0.25857394 1
Se Se8 1 0.66666667 0.33333333 0.07344094 1
Se Se9 1 0.33333333 0.66666667 0.92655906 1
| 0.017771
| null | null | 0.045317
| 1,899.198913
| 20.700329
|
[
2.608194990868875,
3.9559862624999997,
2.1144647485241057,
1.6952581943589815,
1.3186620875,
9.308216391155026,
3.0870731482060463,
1.3186620875,
4.743858623937554,
1.2163800370218107,
3.9559862624999997,
6.6788225157415795,
0.24689220772281545,
1.3186620875,
1.355620229031683,
4.0565609775050415,
3.9559862624999997,
10.067060910647449,
3.1281887272485,
3.9559862624999997,
4.9696135649719535,
4.10314624554592,
1.3186620875,
10.322848473827001,
2.6375628312681667,
1.3186620875,
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1.1752644579793574,
1.3186620875,
6.453067574707179,
1.66589035395969,
3.9559862624999997,
9.146965189882016,
0.20030693968193705,
3.9559862624999997,
1.099832665852132
] |
[
4.303453185227857,
0,
-0.7837660803208668,
-3.2297906092276836e-16,
5.27464835,
3.2297906092276836e-16,
0,
0,
12.20644722
] |
[
3,
3,
25,
25,
25,
25,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] |
alex<agm003430404>
|
LiMn2Se3
|
Cmcm
|
Li-Mn-Se
| 12
|
# generated using pymatgen
data_LiMn2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37424263
_cell_length_b 5.27464835
_cell_length_c 12.20644722
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.32185813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2Se3
_chemical_formula_sum 'Li2 Mn4 Se6'
_cell_volume 277.07661424
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.60607026 0.75000000 0.21214052 1
Li Li1 1 0.39392974 0.25000000 0.78785948 1
Mn Mn2 1 0.71734791 0.25000000 0.43469582 1
Mn Mn3 1 0.28265209 0.75000000 0.56530418 1
Mn Mn4 1 0.05737072 0.25000000 0.11474145 1
Mn Mn5 1 0.94262928 0.75000000 0.88525855 1
Se Se6 1 0.72690200 0.75000000 0.45380401 1
Se Se7 1 0.95345437 0.25000000 0.90690874 1
Se Se8 1 0.61289451 0.25000000 0.22578903 1
Se Se9 1 0.27309800 0.25000000 0.54619599 1
Se Se10 1 0.38710549 0.75000000 0.77421097 1
Se Se11 1 0.04654563 0.75000000 0.09309126 1
| 0.02433
| null | null | 0.064886
| 1,914.070489
| 39.034515
|
[
3.305814208097498,
2.268029296272178,
5.513143862048168,
0,
0,
0,
3.295160422870379,
4.186904327697509,
8.017417526663214,
5.092272509187589,
1.5674854876252517,
8.017417526663214,
6.102711211533799,
4.18690432769751,
9.503562028247199,
0.5089172046611983,
0.3491542648468463,
1.5227256958491386,
1.5193559070074079,
2.968573104919105,
3.0088701974331222,
3.316467993324618,
0.3491542648468463,
3.0088701974331222
] |
[
4.861847477041922,
0,
2.573562667048168,
1.7497809391530743,
4.536058592544356,
2.573562667048168,
0,
0,
5.87916239
] |
[
81,
15,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-675283
|
TlPF6
|
R-3m
|
F-P-Tl
| 8
|
# generated using pymatgen
data_TlPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50098043
_cell_length_b 5.50098043
_cell_length_c 5.87916239
_cell_angle_alpha 62.10601139
_cell_angle_beta 62.10601139
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPF6
_chemical_formula_sum 'Tl1 P1 F6'
_cell_volume 129.65684256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
P P1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.07697305 0.65443888 0.19161501 1
F F3 1 0.65443888 0.07697305 0.19161501 1
F F4 1 0.07697305 0.07697305 0.19161501 1
F F5 1 0.92302695 0.92302695 0.80838499 1
F F6 1 0.34556112 0.92302695 0.80838499 1
F F7 1 0.92302695 0.34556112 0.80838499 1
| 0.000414
| 6.0343
| null | null | 4,744.397353
| 10.473016
|
[
0,
0,
0,
2.157022216160129,
2.4799160647708716,
1.908647692247825,
2.7167982868229563,
1.2275732819596492,
1.0028253352475562,
1.097519119114338,
2.8607170961806982,
0.7108707517387903,
3.2165253132059197,
2.0991150333610453,
3.106424632756859,
1.0319338632250272,
1.4834168978776558,
2.5745241416425313,
3.282110569095231,
3.476415231664087,
1.2427712428531188,
1.5972461454973021,
3.732258847582094,
2.814470049248093
] |
[
5.008167485890672,
0,
-0.6141969027521751,
-0.6941230535704139,
4.959832129541743,
-0.6141969027521751,
0,
0,
5.04568919
] |
[
81,
15,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002148845>
|
TlPF6
|
R-3
|
F-P-Tl
| 8
|
# generated using pymatgen
data_TlPF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04568919
_cell_length_b 5.04568919
_cell_length_c 5.04568919
_cell_angle_alpha 96.99178652
_cell_angle_beta 96.99178652
_cell_angle_gamma 96.99178652
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPF6
_chemical_formula_sum 'Tl1 P1 F6'
_cell_volume 125.33325438
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.75249701 0.42322300 0.70091389 1
F F3 1 0.42322300 0.70091389 0.75249701 1
F F4 1 0.57677700 0.29908611 0.24750299 1
F F5 1 0.70091389 0.75249701 0.42322300 1
F F6 1 0.29908611 0.24750299 0.57677700 1
F F7 1 0.24750299 0.57677700 0.29908611 1
| 0.001632
| null | null | 0
| 4,744.397353
| 14.864943
|
[
3.8272695488356745,
2.2669921817926557,
2.626713639160718,
2.365332453361071,
1.4010484787363011,
10.038814229141247,
0,
0,
0,
1.3752778230558615,
0.8146131420529121,
4.042855844649413,
4.817324179140884,
2.853427518476044,
8.622672023652552
] |
[
4.182639367629992,
0,
0.8249693291509825,
2.0099626345667536,
3.6680406605289564,
0.8249693291509826,
0,
0,
11.01558921
] |
[
39,
39,
32,
53,
53
] |
[
1,
1,
1
] |
mp-676315
|
Y2GeI2
|
R-3m
|
Ge-I-Y
| 5
|
# generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26322020
_cell_length_b 4.26322020
_cell_length_c 11.01558921
_cell_angle_alpha 78.84239276
_cell_angle_beta 78.84239276
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 169.00217515
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.38196100 0.38196100 0.85411700 1
Y Y1 1 0.61803900 0.61803900 0.14588300 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.77791600 0.77791600 0.66625200 1
I I4 1 0.22208400 0.22208400 0.33374800 1
| 0
| 0.1671
| null | 0.000004
| 3,606.48678
| 12.444477
|
[
2.544476666410392,
0,
2.685325661415749,
0,
0,
0,
1.0175287152015091,
0.4155671618974112,
1.5995267031312668,
6.502765302809554,
3.5276068116426287,
6.173179307070292,
1.5432677599172442,
0.44246355157092787,
4.262583554885532,
5.977026258093818,
3.5007104219691114,
3.510122455316026,
3.093778854887218,
1.76035115700748,
2.5598496045883268,
4.4265151631238435,
2.1828228165325596,
5.212856405613232
] |
[
5.088953332820784,
0,
0.022510702831498534,
2.4313406851902775,
3.9431739735400395,
2.4020546873700606,
0,
0,
5.34814062
] |
[
22,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
mp-1025502
|
TiCuF6
|
P-1
|
Cu-F-Ti
| 8
|
# generated using pymatgen
data_TiCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08900312
_cell_length_b 5.21822817
_cell_length_c 5.34814062
_cell_angle_alpha 62.59224284
_cell_angle_beta 89.74655695
_cell_angle_gamma 62.09779332
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuF6
_chemical_formula_sum 'Ti1 Cu1 F6'
_cell_volume 107.31915021
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.14959700 0.10538900 0.25111700 1
F F3 1 0.85040300 0.89461100 0.74888300 1
F F4 1 0.24964800 0.11221000 0.74557300 1
F F5 1 0.75035200 0.88779000 0.25442700 1
F F6 1 0.39465000 0.44643000 0.27647300 1
F F7 1 0.60535000 0.55357000 0.72352700 1
| 0
| 0.2007
| null | 0.009317
| 1,521.236146
| 17.546431
|
[
2.095094134745084,
0.912368265537238,
1.7915356320370126,
4.261754872892083,
2.6996060021593418,
10.599952539923143,
0,
0,
0,
4.183991583063293,
1.7403613539772242,
4.0267802825475325,
2.172857424573873,
1.8716129137193556,
8.364707889412623
] |
[
4.245194055471541,
0,
0.06533891251775982,
2.1116549521656256,
3.61197426769658,
0.7217030194423951,
0,
0,
11.60444624
] |
[
39,
39,
32,
53,
53
] |
[
1,
1,
1
] |
alex<agm002278931>
|
Y2GeI2
|
C2/m
|
Ge-I-Y
| 5
|
# generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24569685
_cell_length_b 4.24573904
_cell_length_c 11.60444624
_cell_angle_alpha 80.21317538
_cell_angle_beta 89.11821502
_cell_angle_gamma 60.00557889
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 177.93714426
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.36787475 0.25259545 0.13660283 1
Y Y1 1 0.63212525 0.74740455 0.86339717 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.74590952 0.48183105 0.31283737 1
I I4 1 0.25409048 0.51816895 0.68716263 1
| 0.010326
| null | null | 0
| 3,606.48678
| 11.285281
|
[
2.1228508400000003,
1.2256285039234227,
4.134309192289602,
-6.012117352109197e-16,
2.4512570078468463,
7.2470279677104,
0,
0,
5.69066858,
-6.012117352109197e-16,
2.4512570078468463,
2.12576484049091,
2.1228508400000003,
1.2256285039234227,
9.25557231950909
] |
[
4.245701680000001,
0,
1.202709400792469e-15,
-2.1228508400000012,
3.676885511770269,
2.59974248627327e-16,
0,
0,
11.38133716
] |
[
39,
39,
32,
53,
53
] |
[
1,
1,
1
] |
alex<agm002152856>
|
Y2GeI2
|
P-3m1
|
Ge-I-Y
| 5
|
# generated using pymatgen
data_Y2GeI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24570168
_cell_length_b 4.24570168
_cell_length_c 11.38133716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI2
_chemical_formula_sum 'Y2 Ge1 I2'
_cell_volume 177.67358806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.33333333 0.66666667 0.63674662 1
Y Y1 1 0.66666667 0.33333333 0.36325338 1
Ge Ge2 1 0.00000000 0.00000000 0.50000000 1
I I3 1 0.66666667 0.33333333 0.81322363 1
I I4 1 0.33333333 0.66666667 0.18677637 1
| 0.01031
| null | null | -0.000023
| 3,606.48678
| 11.555144
|
[
1.6085007166189627,
0.9782464366671884,
2.129769871266423,
4.369154334222161,
2.657200966429113,
8.00250283860389,
0,
0,
0,
2.988827525420562,
1.817723701548151,
5.066136354935156
] |
[
4.094317697425379,
0,
1.1582203999351566,
1.8833373534157443,
3.6354474030963013,
1.1582203999351568,
0,
0,
7.81583191
] |
[
39,
39,
32,
53
] |
[
1,
1,
1
] |
alex<agm001924295>
|
Y2GeI
|
R-3m
|
Ge-I-Y
| 4
|
# generated using pymatgen
data_Y2GeI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25498671
_cell_length_b 4.25498671
_cell_length_c 7.81583191
_cell_angle_alpha 74.20459613
_cell_angle_beta 74.20459613
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2GeI
_chemical_formula_sum 'Y2 Ge1 I1'
_cell_volume 116.33613080
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.73091443 0.73091443 0.80725672 1
Y Y1 1 0.26908557 0.26908557 0.19274328 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
I I3 1 0.50000000 0.50000000 0.50000000 1
| 0.099065
| null | null | 0.000074
| 3,205.109581
| 17.423134
|
[
-1.352059498622496,
4.368189924609106,
0.013651013798016075,
3.5288814044506203,
1.1227598795984166,
5.204128013951067,
-0.674684091173239,
2.1797474536879515,
3.962098194699141,
-2.0262649894555658,
6.546391131858959,
-3.916318601798506,
0.3115216314485139,
5.006745246339208,
2.7093716949130333,
1.7219311308029142,
0.5394386072497979,
2.519742292479278,
1.087807067845379,
2.6158914168667016,
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4.650173866405239,
3.921282145556207,
3.8917881031224075,
3.993598617899265,
6.014778760338846,
0.13666935848706727,
5.41155971879021,
1.5508200302568553,
-0.0810249830304457
] |
[
7.752805005363947,
0,
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-2.0265935813388443,
6.54745273584555,
-3.918233976465093,
0,
0,
7.89485759
] |
[
11,
11,
11,
64,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] |
mp-675237
|
Na3GdI6
|
C2
|
Gd-I-Na
| 10
|
# generated using pymatgen
data_Na3GdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86606442
_cell_length_b 7.89485759
_cell_length_c 7.89485759
_cell_angle_alpha 119.75564544
_cell_angle_beta 99.73460910
_cell_angle_gamma 99.73460910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3GdI6
_chemical_formula_sum 'Na3 Gd1 I6'
_cell_volume 400.75184803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.66715868 0.33284132 1
Na Na1 1 0.50000000 0.17148041 0.82851959 1
Na Na2 1 0.00000000 0.33291534 0.66708466 1
Gd Gd3 1 0.00000000 0.99983786 0.00016214 1
I I4 1 0.24007173 0.76468597 0.76314147 1
I I5 1 0.24364089 0.08238908 0.40109806 1
I I6 1 0.24474860 0.39952811 0.08135591 1
I I7 1 0.75635911 0.59890194 0.91761092 1
I I8 1 0.75525140 0.91864409 0.60047189 1
I I9 1 0.75992827 0.23685853 0.23531403 1
| 0
| 1.5496
| null | -0.017467
| 4,229.053577
| 7.513854
|
[
0,
0,
0,
1.5044241649999999,
2.3345874054477096,
2.19321268688694,
-8.289501330480643e-17,
1.3537783034671087,
1.2717980673878193,
1.504424165,
0.8329304992510295,
3.7916665538880587,
1.5044241649999999,
3.83624431164439,
0.5947588198858218,
-2.0300948603631973e-16,
3.3153965074283107,
3.1146273063860606
] |
[
3.00884833,
0,
1.8423882382271796e-16,
-2.8590449934112616e-16,
4.669174810895419,
-0.2918624662261202,
0,
0,
4.67828784
] |
[
33,
46,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002228896>
|
AsPdO4
|
Cmmm
|
As-O-Pd
| 6
|
# generated using pymatgen
data_AsPdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.00884833
_cell_length_b 4.67828784
_cell_length_c 4.67828784
_cell_angle_alpha 93.57681158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdO4
_chemical_formula_sum 'As1 Pd1 O4'
_cell_volume 65.72451176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 1.00000000 0.28993952 0.28993952 1
O O3 1 0.50000000 0.17838923 0.82161077 1
O O4 1 0.50000000 0.82161077 0.17838923 1
O O5 1 0.00000000 0.71006048 0.71006048 1
| 0.089767
| null | null | -0.000001
| 4,822.079798
| 124.959511
|
[
0.6159838409083942,
1.1367037908675315,
4.746668251409725,
2.6776784091288266,
0.019464146871428327,
1.9565201712728102,
1.8027422976435092,
3.326684675147775,
3.1405953245112417,
3.864436865863942,
2.2094450311516716,
0.35044724437432667,
-1.345851968771789,
4.279367566736022,
1.8213785615078701,
2.6807700723761476,
1.8612394649555677,
1.9523361382224047,
1.0474562837465367,
0.09176997497866854,
0.6699373375336853,
2.1573055983190774,
2.144906789324521,
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0.1673596651023092,
2.1449067446349366,
3.272074565096397,
4.386266107099852,
0.09176997497866816,
3.1370487158502467,
3.767284303268658,
0.19409473632209664,
0.4819264290543682,
-0.25633161275224237,
2.6076102471979348,
0.34690063615855615
] |
[
5.334261436952173,
0,
-1.6387068565389964,
-2.912516835929555,
4.468958575984414,
-1.6387068559913343,
0,
0,
5.5802961600000005
] |
[
33,
33,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002177191>
|
AsPdO4
|
I4_1md
|
As-O-Pd
| 12
|
# generated using pymatgen
data_AsPdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58029616
_cell_length_b 5.58029616
_cell_length_c 5.58029616
_cell_angle_alpha 107.07717119
_cell_angle_beta 107.07717119
_cell_angle_gamma 114.37336546
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdO4
_chemical_formula_sum 'As2 Pd2 O8'
_cell_volume 133.02641148
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.74564459 0.74564459 1.00000000 1
As As1 1 0.49564459 0.99564459 0.50000000 1
Pd Pd2 1 0.25560181 0.25560181 1.00000000 1
Pd Pd3 1 0.00560181 0.50560181 0.50000000 1
O O4 1 0.72946502 0.41650606 0.68704104 1
O O5 1 0.27004327 0.95656824 0.68652497 1
O O6 1 0.79242398 0.97946502 0.81295896 1
O O7 1 0.33351829 0.52004327 0.81347503 1
O O8 1 0.70656824 0.52004327 0.18652497 1
O O9 1 0.16650606 0.97946502 0.18704104 1
O O10 1 0.27004327 0.58351829 0.31347503 1
O O11 1 0.72946502 0.04242398 0.31295896 1
| 0.073377
| null | null | -0.000004
| 4,822.079798
| 139.479004
|
[
0,
0,
0.8491407420959585,
2.24450122,
0,
3.6433601020959587,
-1.5703997195400845e-16,
2.56465737,
4.758328455930419,
2.24450122,
2.56465737,
1.9641090959304195,
1.1011117179499421,
4.324844351963975,
4.9533732940321125,
0.9877851904212396,
1.5502553115619087,
0.625550214896893,
1.2567160295787603,
1.5502553115619087,
3.4197695748968933,
1.1433895020500575,
4.324844351963975,
2.1591539340321124,
3.23228641042124,
3.5790594284380917,
3.4197695748968937,
3.345612937949942,
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3.387890722050058,
0.8044703880360246,
4.9533732940321125,
3.5012172495787603,
3.5790594284380917,
0.6255502148968932
] |
[
4.48900244,
0,
2.7487212347553294e-16,
-3.140799439080169e-16,
5.12931474,
3.140799439080169e-16,
0,
0,
5.58843872
] |
[
33,
33,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003743913>
|
AsPdO4
|
Pnc2
|
As-O-Pd
| 12
|
# generated using pymatgen
data_AsPdO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48900244
_cell_length_b 5.12931474
_cell_length_c 5.58843872
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPdO4
_chemical_formula_sum 'As2 Pd2 O8'
_cell_volume 128.67663142
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.00000000 0.00000000 0.15194597 1
As As1 1 0.50000000 0.00000000 0.65194597 1
Pd Pd2 1 0.00000000 0.50000000 0.85145936 1
Pd Pd3 1 0.50000000 0.50000000 0.35145936 1
O O4 1 0.24529096 0.84316221 0.88636085 1
O O5 1 0.22004559 0.30223439 0.11193649 1
O O6 1 0.27995441 0.30223439 0.61193649 1
O O7 1 0.25470904 0.84316221 0.38636085 1
O O8 1 0.72004559 0.69776561 0.61193649 1
O O9 1 0.74529096 0.15683779 0.38636085 1
O O10 1 0.75470904 0.15683779 0.88636085 1
O O11 1 0.77995441 0.69776561 0.11193649 1
| 0.088594
| null | null | 0.000067
| 4,822.079798
| 160.963165
|
[
0.7534088586531422,
1.011995215563487,
1.2332441489763921,
5.93339720471966,
4.885213133987657,
6.731359294987104,
2.9629349124464652,
1.8634730786467884,
5.105190105568532,
3.7238711509263376,
4.033735270904355,
2.8594133383949645,
5.3510497275146,
5.7911807894162255,
5.4005154495504755,
2.000299224854899,
2.001366793819341,
0.6028001684046377,
1.3357563358582019,
0.10602756013491789,
2.5640879944130206,
4.686506838517904,
3.8958415557318027,
7.3618032755588585,
0,
0,
0,
2.591018168205376,
3.836049406443203,
4.58497601528851,
4.095787895167427,
2.0611589431079405,
3.379627428674986
] |
[
4.619129837408774,
0,
1.565099138482773,
2.0676762259640284,
5.897208349551144,
0.14855088548072323,
0,
0,
6.25095342
] |
[
33,
33,
46,
46,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm003325727>
|
As2Pd2O7
|
C2/m
|
As-O-Pd
| 11
|
# generated using pymatgen
data_As2Pd2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87707861
_cell_length_b 6.25095342
_cell_length_c 6.25095342
_cell_angle_alpha 88.63826531
_cell_angle_beta 71.28208483
_cell_angle_gamma 71.28208483
_symmetry_Int_Tables_number 1
_chemical_formula_structural As2Pd2O7
_chemical_formula_sum 'As2 Pd2 O7'
_cell_volume 170.27579026
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.08628976 0.17160581 0.17160581 1
As As1 1 0.91371024 0.82839419 0.82839419 1
Pd Pd2 1 0.50000000 0.31599241 0.68400759 1
Pd Pd3 1 0.50000000 0.68400759 0.31599241 1
O O4 1 0.71886891 0.98202072 0.66062471 1
O O5 1 0.28113109 0.33937529 0.01797928 1
O O6 1 0.28113109 0.01797928 0.33937529 1
O O7 1 0.71886891 0.66062471 0.98202072 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.26975307 0.65048565 0.65048565 1
O O10 1 0.73024693 0.34951435 0.34951435 1
| 0.07735
| null | null | 0.000071
| 4,967.758633
| 27.104845
|
[
3.0204436873550002,
3.24344593356788,
3.233832502989681,
1.028500187355,
0.6745731882398868,
1.4786063853418094,
3.562427610383,
2.231531298940344,
-0.07209254289346942,
1.570484110383,
1.6864878228674223,
4.78453143122496,
2.976158799463,
2.6479109450722214,
0.592088729796183,
0.9842152994629999,
1.2701081767355455,
4.120350158535308
] |
[
3.983887,
0,
2.439427231357376e-16,
-2.3990947882600027e-16,
3.9180191218077667,
-1.0412591116685097,
0,
0,
5.753698
] |
[
19,
19,
1,
1,
8,
8
] |
[
1,
1,
1
] |
mp-626716
|
KHO
|
P2_1
|
H-K-O
| 6
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98388700
_cell_length_b 4.05402200
_cell_length_c 5.75369800
_cell_angle_alpha 104.88299364
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K2 H2 O2'
_cell_volume 89.80915819
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75816500 0.82782800 0.71185800 1
K K1 1 0.25816500 0.17217200 0.28814200 1
H H2 1 0.89420900 0.56955600 0.09054400 1
H H3 1 0.39420900 0.43044400 0.90945600 1
O O4 1 0.74704900 0.67582900 0.22521200 1
O O5 1 0.24704900 0.32417100 0.77478800 1
| 0.004346
| 3.6187
| null | -0.000002
| 5,254.438207
| 18.327114
|
[
2.4028733628684678,
3.076822606675797,
0.7233132722568123,
1.3421334996275476,
1.0737993666757968,
3.5979649551095574,
3.614492736686863,
3.5970518887360066,
3.9713985388417887,
0.13051412580915264,
1.5940286487360065,
0.3498796885245805,
3.3507571447075217,
2.962329798277397,
3.2643813772702517,
0.3942497177884939,
0.9593065582773969,
1.0568968500961178
] |
[
3.7450068624960156,
0,
-1.396983912633631,
-2.452995999483761e-16,
4.00604648,
2.452995999483761e-16,
0,
0,
5.71826214
] |
[
19,
19,
1,
1,
8,
8
] |
[
1,
1,
1
] |
mp-626785
|
KHO
|
Cmc2_1
|
H-K-O
| 6
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99707899
_cell_length_b 4.00604648
_cell_length_c 5.71826214
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.45680946
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K2 H2 O2'
_cell_volume 85.78920866
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.64162055 0.76804466 0.28324110 1
K K1 1 0.35837945 0.26804466 0.71675890 1
H H2 1 0.96514983 0.89790568 0.93029966 1
H H3 1 0.03485017 0.39790568 0.06970034 1
O O4 1 0.89472657 0.73946466 0.78945314 1
O O5 1 0.10527343 0.23946466 0.21054686 1
| 0
| 3.6766
| 25.137562
| null | 5,254.438207
| 18.441124
|
[
0,
0,
0,
3.0860219934167827,
2.13781611093986,
5.206321411683333,
4.313980392282839,
1.0309303080912722,
4.051509993694349,
2.1569818601077353,
2.812483853556838,
3.5484989580292603,
1.787778834346915,
0.5991777359396578,
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4.01506212672583,
1.4631483683228825,
6.864143865337404,
1.8580635945507276,
3.244701913788448,
6.361132829672316,
4.384265152486651,
3.6764544859400625,
5.088745589915341
] |
[
4.566976352764666,
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2.489309371683333,
1.6050676340689003,
4.275632221879721,
2.489309371683332,
0,
0,
5.43402408
] |
[
22,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] |
alex<agm002210754>
|
TiCuF6
|
R-3
|
Cu-F-Ti
| 8
|
# generated using pymatgen
data_TiCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20133965
_cell_length_b 5.20133965
_cell_length_c 5.43402408
_cell_angle_alpha 61.40664401
_cell_angle_beta 61.40664401
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCuF6
_chemical_formula_sum 'Ti1 Cu1 F6'
_cell_volume 106.10861895
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.75888237 0.14013781 0.75877350 1
F F3 1 0.34220632 0.75888237 0.75877350 1
F F4 1 0.85986219 0.65779368 0.24122650 1
F F5 1 0.65779368 0.24111763 0.24122650 1
F F6 1 0.24111763 0.85986219 0.24122650 1
F F7 1 0.14013781 0.34220632 0.75877350 1
| 0.008308
| null | null | 0.009427
| 1,521.236146
| 30.119663
|
[
0.9948980956189402,
3.8517462234199877,
1.9717803978063018,
1.0103328393810598,
1.1580464683600145,
6.96054745428374,
3.01556377438106,
1.535653286699959,
3.9296598092388204,
3.00012903061894,
4.229353041759932,
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1.5338257263127633,
1.0617745010980926,
1.7162410363094436,
0.4714052086872367,
3.755474256158066,
4.666961139832005,
2.476636143687237,
4.325625009021854,
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3.539056661312763,
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2.1661297045553263,
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3.151824114400401,
5.1168498080778875,
3.1135185836726733,
4.929275150779519,
3.735310502489796,
2.9021742213273267,
2.2355753957195454,
0.7845903989672349
] |
[
4.01046187,
0,
2.4556996460990046e-16,
-3.2988307828982054e-16,
5.3873995101199466,
-2.0380469529548773,
0,
0,
7.93948716
] |
[
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
mp-642817
|
KHO
|
P2_1/c
|
H-K-O
| 12
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01046187
_cell_length_b 5.76000945
_cell_length_c 7.93948716
_cell_angle_alpha 110.72157199
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K4 H4 O4'
_cell_volume 171.54024458
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.24807569 0.71495463 0.43187821 1
K K1 1 0.25192431 0.21495463 0.93187821 1
K K2 1 0.75192431 0.28504537 0.56812179 1
K K3 1 0.74807569 0.78504537 0.06812179 1
H H4 1 0.38245613 0.19708479 0.26675641 1
H H5 1 0.11754387 0.69708479 0.76675641 1
H H6 1 0.61754387 0.80291521 0.73324359 1
H H7 1 0.88245613 0.30291521 0.23324359 1
O O8 1 0.22365087 0.08503627 0.29465853 1
O O9 1 0.27634913 0.58503627 0.79465853 1
O O10 1 0.77634913 0.91496373 0.70534147 1
O O11 1 0.72365087 0.41496373 0.20534147 1
| 0.000033
| 3.6423
| null | null | 5,254.438207
| 17.904202
|
[
3.0992872697471996,
5.1778390575,
5.068278131400786e-16,
0.5485123302527999,
1.7259463525,
3.574652495,
0.5485123302527999,
1.7259463525,
1.3927042728130608e-16,
3.0992872697471996,
5.1778390575,
3.5746524950000005,
1.8955598017581117,
0.059056015964951504,
1.7873262475000002,
1.7522397982418876,
6.844729394035048,
5.361978742500001,
1.8955598017581115,
3.3928366890350485,
5.361978742500001,
1.7522397982418878,
3.5109487209649517,
1.7873262475000002,
1.0997492385048355,
6.399807072972232,
1.7873262475000005,
2.548050361495164,
0.5039783370277688,
5.3619787425,
1.0997492385048357,
3.955871042027769,
5.361978742500001,
2.548050361495164,
2.947914367972231,
1.7873262475000005
] |
[
3.6477996,
0,
2.2336330520354977e-16,
-4.227349352178349e-16,
6.90378541,
4.227349352178349e-16,
0,
0,
7.14930499
] |
[
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154136>
|
KHO
|
Pbcm
|
H-K-O
| 12
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64779960
_cell_length_b 6.90378541
_cell_length_c 7.14930499
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K4 H4 O4'
_cell_volume 180.04542087
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.84963200 0.75000000 0.00000000 1
K K1 1 0.15036800 0.25000000 0.50000000 1
K K2 1 0.15036800 0.25000000 0.00000000 1
K K3 1 0.84963200 0.75000000 0.50000000 1
H H4 1 0.51964472 0.00855415 0.25000000 1
H H5 1 0.48035528 0.99144585 0.75000000 1
H H6 1 0.51964472 0.49144585 0.75000000 1
H H7 1 0.48035528 0.50855415 0.25000000 1
O O8 1 0.30148291 0.92699971 0.25000000 1
O O9 1 0.69851709 0.07300029 0.75000000 1
O O10 1 0.30148291 0.57300029 0.75000000 1
O O11 1 0.69851709 0.42699971 0.25000000 1
| 0.017649
| null | null | 0
| 5,254.438207
| 18.966763
|
[
0.9959574975,
0.6978782384596001,
1.5799723189738837,
2.9878724924999998,
3.1941268712159396,
3.4000467178133174,
0.9959574974999998,
1.8246933092151618,
4.971358535867205,
2.9878724924999998,
2.0673118004603785,
0.008660500919995146,
0.9959574974999998,
1.2275012429428678,
4.2022636881307225,
2.9878724924999998,
2.664503866732672,
0.7777553486564787
] |
[
3.98382999,
0,
2.439392322800366e-16,
-2.3831657999146464e-16,
3.89200510967554,
-0.9482282732127992,
0,
0,
5.92824731
] |
[
19,
19,
1,
1,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154133>
|
KHO
|
P2_1/m
|
H-K-O
| 6
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98382999
_cell_length_b 4.00585080
_cell_length_c 5.92824731
_cell_angle_alpha 103.69249191
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K2 H2 O2'
_cell_volume 91.91798845
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.17931072 0.29519683 1
K K1 1 0.75000000 0.82068928 0.70480317 1
H H2 1 0.25000000 0.46883117 0.91357820 1
H H3 1 0.75000000 0.53116883 0.08642180 1
O O4 1 0.25000000 0.31539045 0.75930129 1
O O5 1 0.75000000 0.68460955 0.24069871 1
| 0.010702
| null | null | 0
| 5,254.438207
| 16.80938
|
[
0.9627263474999997,
3.4154793415800997,
5.595554262568976,
2.8881790424999996,
6.0705108634199,
1.4678354625689765,
0.9627263475,
0.2534826065800996,
6.7876021374310245,
2.8881790425,
2.9085141284199003,
2.6598833374310247,
2.8881790424999996,
3.8658486075798804,
7.751283639465569,
0.9627263474999996,
5.620141597420119,
3.6235648394655686,
2.8881790425,
0.7038518725798808,
4.631872760534432,
0.9627263474999999,
2.458144862420119,
0.5041539605344323,
0.9627263474999999,
1.6085269640346485,
0.9816029838572562,
2.8881790425,
1.553469770965351,
5.109321783857257,
0.9627263474999996,
4.770523699034649,
3.1461158161427445,
2.8881790424999996,
4.715466505965351,
7.273834616142745
] |
[
3.85090539,
0,
2.357999479841395e-16,
-3.872329180432131e-16,
6.32399347,
3.872329180432131e-16,
0,
0,
8.2554376
] |
[
19,
19,
19,
19,
1,
1,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154137>
|
KHO
|
Pnma
|
H-K-O
| 12
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85090539
_cell_length_b 6.32399347
_cell_length_c 8.25543760
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K4 H4 O4'
_cell_volume 201.04550158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.54008268 0.67780226 1
K K1 1 0.75000000 0.95991732 0.17780226 1
K K2 1 0.25000000 0.04008268 0.82219774 1
K K3 1 0.75000000 0.45991732 0.32219774 1
H H4 1 0.75000000 0.61129864 0.93893068 1
H H5 1 0.25000000 0.88870136 0.43893068 1
H H6 1 0.75000000 0.11129864 0.56106932 1
H H7 1 0.25000000 0.38870136 0.06106932 1
O O8 1 0.25000000 0.25435304 0.11890381 1
O O9 1 0.75000000 0.24564696 0.61890381 1
O O10 1 0.25000000 0.75435304 0.38109619 1
O O11 1 0.75000000 0.74564696 0.88109619 1
| 0.041757
| null | null | -0
| 5,254.438207
| 18.910484
|
[
2.915375303005541,
1.1712134524423217,
2.9403533846991934,
2.51230126598049,
2.9957100378175268,
5.174065646552811,
1.6526843277665675,
2.959096458508437,
4.7174242159054565
] |
[
3.237247020633838,
0,
1.5364073704526282,
1.2839138373914136,
3.5956404111150118,
1.3416119433481537,
0,
0,
4.04684906
] |
[
19,
1,
8
] |
[
1,
1,
1
] |
alex<agm002082449>
|
KHO
|
Imm2
|
H-K-O
| 3
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58333865
_cell_length_b 4.04684906
_cell_length_c 4.04684906
_cell_angle_alpha 70.63893256
_cell_angle_beta 64.61084057
_cell_angle_gamma 64.61084057
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K1 H1 O1'
_cell_volume 47.10522667
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.77138509 0.32573153 0.32573153 1
H H1 1 0.44562792 0.83315062 0.83315062 1
O O2 1 0.18412698 0.82296785 0.82296785 1
| 0.042667
| null | null | 0
| 5,254.438207
| 20.55703
|
[
1.4695925094973998,
1.0925431202622835,
4.548033066844363,
2.328666729038427,
3.529654617551332,
1.0065880071750548,
0.623212837082186,
1.6888998673066218,
1.9286928671718904,
3.3938518576743824,
2.9279282776838156,
4.303078126753058,
0.3335213791045117,
1.4404093300106349,
1.0321679934848151,
3.100279953496195,
3.1364284993886367,
3.394544087425085
] |
[
3.628016655178505,
0,
-1.1723103197937899,
-0.03315733053076667,
4.090495027941316,
-0.1026139115008732,
0,
0,
6.200071809652279
] |
[
19,
19,
1,
1,
8,
8
] |
[
1,
1,
1
] |
alex<agm002154140>
|
KHO
|
Cm
|
H-K-O
| 6
|
# generated using pymatgen
data_KHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81271771
_cell_length_b 4.09191625
_cell_length_c 6.20007181
_cell_angle_alpha 91.43696989
_cell_angle_beta 107.90704810
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHO
_chemical_formula_sum 'K2 H2 O2'
_cell_volume 92.01144694
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.59249123 0.73290687 0.18498246 1
K K1 1 0.35025714 0.13710820 0.70051428 1
H H2 1 0.82444872 0.58711602 0.64889744 1
H H3 1 0.05800171 0.28421175 0.11600342 1
O O4 1 0.90485234 0.64786430 0.80970469 1
O O5 1 0.13845389 0.23323987 0.27690777 1
| 0.049806
| null | null | 0
| 5,254.438207
| 15.951751
|
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