Datasets:
shreyaspullehf
/
superconductor-3dsc

Dataset card Data Studio Files
xet
Community
1
formula_sc
string
formula_similarity
int64
totreldiff
float64
formula_frac
float64
correct_formula_frac
bool
formula_2
string
orig_formula_cif
string
tc
float64
sc_class
string
sc_class_unique_sc
bool
norm_formula_sc
string
chemical_composition_sc
string
num_elements_sc
int64
origin_sc
string
old_formula_sc
string
database_id_2
string
original_formula_2
string
chemical_composition_2
string
norm_formula_2
string
spacegroup_2
string
crystal_system_2
string
lata_2
float64
latb_2
float64
latc_2
float64
cif
string
original_cif_2
string
material_id_2
string
band_gap_2
float64
band_structure_2
string
created_at_2
string
density_2
float64
doi_2
string
doi_bibtex_2
string
dos_2
string
e_above_hull_2
float64
efermi_2
float64
encut_2
float64
energy_2
float64
energy_per_atom_2
float64
exp_2
string
final_energy_2
float64
final_energy_per_atom_2
float64
formation_energy_per_atom_2
float64
has_2
string
has_bandstructure_2
bool
icsd_ids_2
string
is_ordered_2
bool
last_updated_2
string
magnetic_type_2
string
nsites_2
int64
ntask_ids_2
int64
original_task_id_2
string
oxide_type_2
string
pretty_formula_2
string
pseudo_potential_2
string
reduced_cell_formula_2
string
run_type_2
string
task_id_2
string
task_ids_2
string
total_magnetization_2
float64
unit_cell_formula_2
string
cell_volume_2
float64
warnings_2
string
ordering_2
string
is_magnetic_2
bool
exchange_symmetry_2
int64
num_unique_magnetic_sites_2
int64
magmoms_2
string
total_magnetization_normalized_vol_2
float64
total_magnetization_normalized_formula_units_2
float64
num_magnetic_sites_2
int64
true_total_magnetization_2
float64
origin_2
string
cif_before_synthetic_doping
string
synth_doped
bool
Reason for exclusion
float64
graph
string
crystal_temp_2
int64
no_crystal_temp_given_2
bool
point_group_2
string
cubic
int64
hexagonal
int64
monoclinic
int64
orthorhombic
int64
tetragonal
int64
triclinic
int64
trigonal
int64
primitive
int64
base-centered
int64
body-centered
int64
face-centered
int64
weight
float64
cif_exists
bool
As2Eu1Fe1.8P0.2
3
0.08
1
true
As2Eu1Fe1.8P0.2
As2Eu1Fe2
0
Ferrite
true
As40Eu20Fe36P4
As-Eu-Fe-P
4
Supercon
Eu1Fe1.8As2P0.2
MP-mp-20890
Eu1Fe2As2
As-Eu-Fe
As40Eu20Fe40
I 4/m m m
tetragonal
3.973668
3.973668
6.071206
data/final/MP/cifs/As2Eu1Fe1.8P0.2-MP-mp-20890-synth_doped.cif
data/source/MP/raw/cifs/mp-20890.cif
mp-20890
0
null
2014-02-21 09:03:25
8.079887
10.17188/1196086
@misc{osti_1196086, author = "Persson, Kristin", title = "Materials Data on Eu(FeAs)2 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196086", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1687595'}}
0
5.690453
520
-39.431805
-7.886361
{'tags': ['High pressure experimental phase', 'Europium diiron diarsenide - HP', 'Europium diiron diarsenide', 'Europium iron arsenide (1/2/2)']}
-39.431805
-7.886361
-0.576302
['xas', 'bandstructure']
true
[169689, 169687, 185355, 169691, 163211, 185356, 610431, 169690, 169688, 163210]
true
2021-05-12 10:56:57.051000
FM
5
16
mp-20890
null
Eu(FeAs)2
{'functional': 'PBE', 'labels': ['Eu', 'Fe_pv', 'As'], 'pot_type': 'paw'}
{'Eu': 1.0, 'Fe': 2.0, 'As': 2.0}
GGA
mp-20890
['mp-991161', 'mp-993140', 'mp-20890', 'mp-1069324', 'mp-1069480', 'mp-1069596', 'mp-1069907', 'mp-1070115', 'mp-1069978', 'mp-1442076', 'mp-1687595', 'mp-1782260', 'mp-994461', 'mp-1594012', 'mp-1069557', 'mp-1070074']
6.957965
{'Eu': 1.0, 'Fe': 2.0, 'As': 2.0}
84.979928
[]
FM
true
139
1
[6.7, -0.0, -0.0, 0.0, 0.0]
0.081878
6.957965
1
6.957965
MP
data/source/MP/cleaned/cifs/MP-mp-20890.cif
true
null
data/final/MP/graphs/As2Eu1Fe1.8P0.2-MP-mp-20890-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Ba2Cu3Dy0.1Pr0.9O7
2
0.015385
1
true
Ba2Cu3Dy0.1Pr0.9O7
Ba2Cu3Pr1O7
0
Cuprate
true
Ba15.385Cu23.077Dy0.769Pr6.923O53.84615384615385
Ba-Cu-Dy-Pr-O
5
Supercon
Dy0.1Pr0.9Ba2Cu3O7
MP-mp-20936
Ba2Pr1Cu3O7
Ba-Cu-Pr-O
Ba15.385Cu23.077Pr7.692O53.84615384615385
P m m m
orthorhombic
3.903923
3.95568
11.916432
data/final/MP/cifs/Ba2Cu3Dy0.1Pr0.9O7-MP-mp-20936-synth_doped.cif
data/source/MP/raw/cifs/mp-20936.cif
mp-20936
0
null
2014-02-22 14:41:55
6.480718
10.17188/1196129
@misc{osti_1196129, author = "Persson, Kristin", title = "Materials Data on Ba2PrCu3O7 (SG:47) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196129", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1698257'}}
0.0256
3.185146
520
-78.628279
-6.048329
{'tags': ['Dibarium praseodymium tricopper heptaoxide', 'Praseodymium dibarium dicopper copper(III) oxide', 'Praseodymium dibarium tricopper heptaoxide', 'Praseodymium dibarium copper(III) dicopper oxide']}
-78.628279
-6.048329
-2.145007
['xas', 'bandstructure']
true
[41452, 94377, 81168, 173910, 89221]
true
2021-05-12 10:56:57.051000
NM
13
8
mp-20936
oxide
Ba2PrCu3O7
{'functional': 'PBE', 'labels': ['Ba_sv', 'Pr_3', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'Ba': 2.0, 'Pr': 1.0, 'Cu': 3.0, 'O': 7.0}
GGA
mp-20936
['mp-988090', 'mp-987725', 'mp-20936', 'mp-1417367', 'mp-1698257', 'mp-1833655', 'mp-988324', 'mp-1602318']
0.000723
{'Ba': 2.0, 'Pr': 1.0, 'Cu': 3.0, 'O': 7.0}
184.021529
[]
NM
false
47
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000004
0.000723
0
0.000723
MP
data/source/MP/cleaned/cifs/MP-mp-20936.cif
true
null
data/final/MP/graphs/Ba2Cu3Dy0.1Pr0.9O7-MP-mp-20936-synth_doped.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
In1Pd1
1
0
1
true
In1Pd1
In1Pd1
0.7
Other
true
In50Pd50
In-Pd
2
Supercon
In1Pd1
MP-mp-21215
In1Pd1
In-Pd
In50Pd50
P m -3 m
cubic
3.309616
3.309616
3.309616
data/final/MP/cifs/In1Pd1-MP-mp-21215.cif
data/source/MP/raw/cifs/mp-21215.cif
mp-21215
0
null
2014-02-21 07:25:50
10.133886
10.17188/1196490
@misc{osti_1196490, author = "Persson, Kristin", title = "Materials Data on InPd (SG:221) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196490", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA': {'task_id': 'mp-1668217'}}
0
8.057802
520
-8.922462
-4.461231
{'tags': ['Indium palladium (1/1)']}
-8.922462
-4.461231
-0.495448
['xas', 'elasticity', 'bandstructure']
true
[59474, 59473, 640228]
true
2021-05-12 10:56:16.728000
NM
2
9
mp-21215
null
InPd
{'functional': 'PBE', 'labels': ['In_d', 'Pd'], 'pot_type': 'paw'}
{'In': 1.0, 'Pd': 1.0}
GGA
mp-21215
['mp-991670', 'mp-993577', 'mp-21215', 'mp-1140147', 'mp-1440226', 'mp-1668217', 'mp-1791049', 'mp-994872', 'mp-1588915']
0.000302
{'In': 1.0, 'Pd': 1.0}
36.252071
[]
NM
false
221
0
[0, 0]
0.000008
0.000302
0
0.000302
MP
data/source/MP/cleaned/cifs/MP-mp-21215.cif
false
null
data/final/MP/graphs/In1Pd1-MP-mp-21215.json
0
true
m-3m
6
0
0
0
0
0
0
1
0
0
0
1
false
Cr2Ti1
1
0
2
false
Cr4Ti2
Cr4Ti2
0
Other
true
Cr66.667Ti33.333
Cr-Ti
2
Supercon
Cr2Ti1
MP-mp-1425
Ti2Cr4
Cr-Ti
Cr66.667Ti33.333
F d -3 m
cubic
4.853745
4.853745
4.853745
data/final/MP/cifs/Cr2Ti1-MP-mp-1425.cif
data/source/MP/raw/cifs/mp-1425.cif
mp-1425
0
null
2011-05-13 13:19:58
6.237411
10.17188/1190580
@misc{osti_1190580, author = "Persson, Kristin", title = "Materials Data on TiCr2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1190580", place = "United States", year = "2015", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1674321'}}
0
6.182499
520
-55.029681
-9.171614
{'tags': ['Chromium titanium (2/1) - LT', 'Chromium titanium hydride (2/1/1)', 'Chromium titanium (2/1)']}
-55.029681
-9.171614
-0.104418
['xas', 'elasticity', 'bandstructure']
true
[626917, 102851, 626918, 626910, 626124]
true
2021-05-12 10:56:12.755000
NM
6
9
mp-1425
null
TiCr2
{'functional': 'PBE', 'labels': ['Ti_pv', 'Cr_pv'], 'pot_type': 'paw'}
{'Ti': 1.0, 'Cr': 2.0}
GGA
mp-1425
['mp-928359', 'mp-928861', 'mp-912344', 'mp-1425', 'mp-1077747', 'mp-1437894', 'mp-1674321', 'mp-1799932', 'mp-1588451']
0.003093
{'Ti': 2.0, 'Cr': 4.0}
80.856673
[]
NM
false
227
0
[0, 0, 0, 0, 0, 0]
0.000077
0.003093
0
0.006187
MP
data/source/MP/cleaned/cifs/MP-mp-1425.cif
false
null
data/final/MP/graphs/Cr2Ti1-MP-mp-1425.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Rh1Zr3
1
0
4
false
Rh4Zr12
Rh4Zr12
7.103333
Other
true
Rh25Zr75
Rh-Zr
2
Supercon
Rh1Zr3
MP-mp-1188413
Zr12Rh4
Rh-Zr
Rh25Zr75
I -4 2 m
tetragonal
5.750106
8.133163
8.133163
data/final/MP/cifs/Rh1Zr3-MP-mp-1188413.cif
data/source/MP/raw/cifs/mp-1188413.cif
mp-1188413
0
null
2019-01-11 19:25:26.786000
7.515208
null
null
{'GGA': {'task_id': 'mp-1708881'}}
0
4.736525
520
-138.700395
-8.668775
{'tags': []}
-138.700395
-8.668775
-0.416922
['bandstructure']
true
[]
true
2021-05-12 10:58:31.620000
NM
16
5
mp-1188413
null
Zr3Rh
{'functional': 'PBE', 'labels': ['Zr_sv', 'Rh_pv'], 'pot_type': 'paw'}
{'Zr': 3.0, 'Rh': 1.0}
GGA
mp-1188413
['mp-1188413', 'mp-1426452', 'mp-1708881', 'mp-1811428', 'mp-1604423']
0.051845
{'Zr': 12.0, 'Rh': 4.0}
332.829986
[]
NM
false
121
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000623
0.051845
0
0.207379
MP
data/source/MP/cleaned/cifs/MP-mp-1188413.cif
false
null
data/final/MP/graphs/Rh1Zr3-MP-mp-1188413.json
0
true
-42m
0
0
0
0
6
0
0
0
0
1
0
1
false
Ge1.9La1Pd2Sn0.1
2
0.04
1
true
Ge1.9La1Pd2Sn0.1
Ge2La1Pd2
1.25
Other
true
Ge38La20Pd40Sn2
Ge-La-Pd-Sn
4
Supercon
La1Pd2Ge1.9Sn0.1
MP-mp-21033
La1Ge2Pd2
Ge-La-Pd
Ge40La20Pd40
I 4/m m m
tetragonal
4.42129
4.42129
5.970614
data/final/MP/cifs/Ge1.9La1Pd2Sn0.1-MP-mp-21033-synth_doped.cif
data/source/MP/raw/cifs/mp-21033.cif
mp-21033
0
null
2014-02-21 11:30:39
8.300326
10.17188/1196295
@misc{osti_1196295, author = "Persson, Kristin", title = "Materials Data on La(GePd)2 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196295", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1701817'}}
0
6.148903
520
-28.828176
-5.765635
{'tags': ['Lanthanum palladium germanide (1/2/2)']}
-28.828176
-5.765635
-0.85727
['xas', 'bandstructure']
true
[81760, 53662]
true
2021-05-12 10:56:57.051000
NM
5
8
mp-21033
null
La(GePd)2
{'functional': 'PBE', 'labels': ['La', 'Ge_d', 'Pd'], 'pot_type': 'paw'}
{'La': 1.0, 'Ge': 2.0, 'Pd': 2.0}
GGA
mp-21033
['mp-990571', 'mp-992631', 'mp-21033', 'mp-1438097', 'mp-1701817', 'mp-1796178', 'mp-994077', 'mp-1596763']
0.000403
{'La': 1.0, 'Ge': 2.0, 'Pd': 2.0}
99.433469
[]
NM
false
139
0
[0, 0, 0, 0, 0]
0.000004
0.000403
0
0.000403
MP
data/source/MP/cleaned/cifs/MP-mp-21033.cif
true
null
data/final/MP/graphs/Ge1.9La1Pd2Sn0.1-MP-mp-21033-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
As1Fe1Nd0.95Sr0.05O1
2
0.025
2
false
As2Fe2Nd1.9Sr0.1O2
As2Fe2Nd2O2
0
Ferrite
true
As25Fe25Nd23.75Sr1.25O25
As-Fe-Nd-Sr-O
5
Supercon
Nd0.95Sr0.05Fe1As1O1
MP-mp-622621
Nd2Fe2As2O2
As-Fe-Nd-O
As25Fe25Nd25O25
P 4/n m m
tetragonal
4.074653
4.074653
9.170967
data/final/MP/cifs/As1Fe1Nd0.95Sr0.05O1-MP-mp-622621-synth_doped.cif
data/source/MP/raw/cifs/mp-622621.cif
mp-622621
0
null
2014-02-16 22:28:25
6.34728
10.17188/1278150
@misc{osti_1278150, author = "Persson, Kristin", title = "Materials Data on NdFeAsO (SG:129) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1278150", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA+U': {'task_id': 'mp-1677677'}}
0.280931
3.747776
520
-52.708425
-6.588553
{'tags': ['Neodymium iron arsenic oxide (1/1/1/1)']}
-52.708425
-6.588553
-1.612995
['xas', 'bandstructure']
true
[163547, 164679, 422001, 163546, 236651, 236650, 602466, 164680, 164676]
true
2021-05-12 10:57:28.836000
FM
8
8
mp-622621
oxide
NdFeAsO
{'functional': 'PBE', 'labels': ['Nd_3', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'}
{'Nd': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0}
GGA+U
mp-622621
['mp-622621', 'mp-1079381', 'mp-1173401', 'mp-1438697', 'mp-1677677', 'mp-1772072', 'mp-1926310', 'mp-1592869']
3.839543
{'Nd': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0}
152.263704
[]
FM
true
129
1
[0.0, 0.0, 3.6, 3.6, -0.0, -0.0, -0.0, -0.0]
0.050433
3.839543
2
7.679085
MP
data/source/MP/cleaned/cifs/MP-mp-622621.cif
true
null
data/final/MP/graphs/As1Fe1Nd0.95Sr0.05O1-MP-mp-622621-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
Ge12Nd1Pt4
1
0
1
true
Ge12Nd1Pt4
Ge12Nd1Pt4
0.7
Other
true
Ge70.588Nd5.882Pt23.529
Ge-Nd-Pt
3
Supercon
Nd1Pt4Ge12
MP-mp-975665
Nd1Ge12Pt4
Ge-Nd-Pt
Ge70.588Nd5.882Pt23.529
I m -3
cubic
7.55665
7.55665
7.55665
data/final/MP/cifs/Ge12Nd1Pt4-MP-mp-975665.cif
data/source/MP/raw/cifs/mp-975665.cif
mp-975665
0
null
2015-09-17 09:23:47
8.979492
10.17188/1314869
@misc{osti_1314869, author = "Persson, Kristin", title = "Materials Data on Nd(Ge3Pt)4 (SG:204) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1314869", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1707700'}}
0.012338
4.243693
520
-91.04012
-5.355301
{'tags': ['Neodymium platinum germanide (1/4/12)']}
-91.04012
-5.355301
-0.38306
['xas', 'bandstructure']
true
[174555]
true
2021-05-12 10:57:55.580000
NM
17
8
mp-975665
null
Nd(Ge3Pt)4
{'functional': 'PBE', 'labels': ['Nd_3', 'Ge_d', 'Pt'], 'pot_type': 'paw'}
{'Nd': 1.0, 'Ge': 12.0, 'Pt': 4.0}
GGA
mp-975665
['mp-975665', 'mp-975820', 'mp-975763', 'mp-1504626', 'mp-1707700', 'mp-1806914', 'mp-975926', 'mp-1608664']
0.0024
{'Nd': 1.0, 'Ge': 12.0, 'Pt': 4.0}
332.174323
[]
NM
false
204
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000007
0.0024
0
0.0024
MP
data/source/MP/cleaned/cifs/MP-mp-975665.cif
false
null
data/final/MP/graphs/Ge12Nd1Pt4-MP-mp-975665.json
0
true
m-3
2
0
0
0
0
0
0
0
0
1
0
1
false
Co1In5La1
1
0
1
true
Co1In5La1
Co1In5La1
0
Other
true
Co14.286In71.429La14.286
Co-In-La
3
Supercon
La1Co1In5
MP-mp-21414
La1In5Co1
Co-In-La
Co14.286In71.429La14.286
P 4/m m m
tetragonal
4.667013
4.667013
7.688877
data/final/MP/cifs/Co1In5La1-MP-mp-21414.cif
data/source/MP/raw/cifs/mp-21414.cif
mp-21414
0
null
2014-02-21 14:00:54
7.653945
10.17188/1196860
@misc{osti_1196860, author = "Persson, Kristin", title = "Materials Data on LaIn5Co (SG:123) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196860", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA': {'task_id': 'mp-1701108'}}
0.004845
7.974516
520
-27.707856
-3.958265
{'tags': ['Lanthanum cobalt indide (1/1/5)']}
-27.707856
-3.958265
-0.272159
['xas', 'bandstructure']
true
[150264, 150261]
true
2021-05-12 10:56:59.077000
NM
7
8
mp-21414
null
LaIn5Co
{'functional': 'PBE', 'labels': ['La', 'In_d', 'Co'], 'pot_type': 'paw'}
{'La': 1.0, 'In': 5.0, 'Co': 1.0}
GGA
mp-21414
['mp-991097', 'mp-993086', 'mp-21414', 'mp-1433980', 'mp-1701108', 'mp-1786935', 'mp-994416', 'mp-1591465']
0.004488
{'La': 1.0, 'In': 5.0, 'Co': 1.0}
167.471509
[]
NM
false
123
0
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.0]
0.000027
0.004488
0
0.004488
MP
data/source/MP/cleaned/cifs/MP-mp-21414.cif
false
null
data/final/MP/graphs/Co1In5La1-MP-mp-21414.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
Ir0.2Ru1.8Th1
3
0.133333
2
false
Ir0.4Ru3.6Th2
Ru4Th2
3.1
Other
true
Ir6.667Ru60Th33.333
Ir-Ru-Th
3
Supercon
Th1Ir0.2Ru1.8
MP-mp-574438
Th2Ru4
Ru-Th
Ru66.667Th33.333
F d -3 m
cubic
5.433971
5.433971
5.433971
data/final/MP/cifs/Ir0.2Ru1.8Th1-MP-mp-574438-synth_doped.cif
data/source/MP/raw/cifs/mp-574438.cif
mp-574438
0
null
2014-02-28 05:45:15
12.708958
10.17188/1276579
@misc{osti_1276579, author = "Persson, Kristin", title = "Materials Data on ThRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1276579", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-918592'}}
0.038487
8.285897
520
-53.838971
-8.973162
{'tags': ['Ruthenium thorium (2/1)', 'Thorium ruthenium (1/2)']}
-53.838971
-8.973162
-0.318949
['xas', 'elasticity', 'bandstructure']
true
[650730, 150740, 106002, 650723, 650729, 650731, 106003]
true
2021-05-12 10:56:27.046000
NM
6
7
mp-574438
null
ThRu2
{'functional': 'PBE', 'labels': ['Th', 'Ru_pv'], 'pot_type': 'paw'}
{'Th': 1.0, 'Ru': 2.0}
GGA
mp-574438
['mp-919588', 'mp-905408', 'mp-918592', 'mp-574438', 'mp-1439663', 'mp-1802924', 'mp-1592175']
0.000575
{'Th': 2.0, 'Ru': 4.0}
113.4585
[]
NM
false
166
0
[0.0, 0.0, 0.0, 0.0, 0.0, -0.0]
0.00001
0.000575
0
0.001151
MP
data/source/MP/cleaned/cifs/MP-mp-574438.cif
true
null
data/final/MP/graphs/Ir0.2Ru1.8Th1-MP-mp-574438-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Co35Zr65
2
0.033333
0.057141
false
Co2Zr3.714
Co2Zr4
2.48
Other
true
Co35Zr65
Co-Zr
2
Supercon
Co35Zr65
MP-mp-628
Zr4Co2
Co-Zr
Co33.333Zr66.667
I 4/m c m
tetragonal
5.277929
5.277929
5.277929
data/final/MP/cifs/Co35Zr65-MP-mp-628-synth_doped.cif
data/source/MP/raw/cifs/mp-628.cif
mp-628
0
null
2011-05-13 12:16:44
7.170771
10.17188/1278899
@misc{osti_1278899, author = "Persson, Kristin", title = "Materials Data on Zr2Co (SG:140) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1278899", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1677545'}}
0
4.51381
520
-49.951208
-8.325201
{'tags': ['Cobalt zirconium (1/2)', 'Zirconium cobalt (2/1)']}
-49.951208
-8.325201
-0.257295
['xas', 'elasticity', 'bandstructure']
true
[625671, 191386, 625688, 102740, 625665]
true
2021-05-12 10:56:27.046000
NM
6
20
mp-628
null
Zr2Co
{'functional': 'PBE', 'labels': ['Zr_sv', 'Co'], 'pot_type': 'paw'}
{'Zr': 2.0, 'Co': 1.0}
GGA
mp-628
['mp-928347', 'mp-912327', 'mp-928866', 'mp-628', 'mp-1071352', 'mp-1071381', 'mp-1071431', 'mp-1071762', 'mp-1071803', 'mp-1071859', 'mp-1071883', 'mp-1071742', 'mp-1071925', 'mp-1441633', 'mp-1677545', 'mp-1802810', 'mp-1591799', 'mp-1071792', 'mp-1071416', 'mp-1071915']
0.000123
{'Zr': 4.0, 'Co': 2.0}
111.793531
[]
NM
false
140
0
[0, 0, 0, 0, 0, 0]
0.000002
0.000123
0
0.000245
MP
data/source/MP/cleaned/cifs/MP-mp-628.cif
true
null
data/final/MP/graphs/Co35Zr65-MP-mp-628-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
N4Th3
1
0
1
true
N4Th3
N4Th3
0
Other
true
N57.143Th42.857
N-Th
2
Supercon
N4Th3
MP-mp-467
Th3N4
N-Th
N57.143Th42.857
R -3 m
trigonal
3.881764
3.881764
9.430642
data/final/MP/cifs/N4Th3-MP-mp-467.cif
data/source/MP/raw/cifs/mp-467.cif
mp-467
1.668
null
2011-05-13 07:10:10
10.448199
10.17188/1208328
@misc{osti_1208328, author = "Persson, Kristin", title = "Materials Data on Th3N4 (SG:166) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1208328", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1703931'}}
0
6.40253
520
-66.849601
-9.549943
{'tags': ['Thorium nitride (3/4)', 'Thorium nitride', 'Trithorium tetranitride']}
-66.849601
-9.549943
-1.81515
['xas', 'elasticity', 'bandstructure']
true
[644748, 9052, 644750, 14336, 192151]
true
2021-05-12 10:56:20.740000
NM
7
9
mp-467
null
Th3N4
{'functional': 'PBE', 'labels': ['Th', 'N'], 'pot_type': 'paw'}
{'Th': 3.0, 'N': 4.0}
GGA
mp-467
['mp-670725', 'mp-661149', 'mp-467', 'mp-1077956', 'mp-1438219', 'mp-1703931', 'mp-1802567', 'mp-1590380', 'mp-687770']
0.00006
{'Th': 3.0, 'N': 4.0}
119.538253
[]
NM
false
166
0
[0, 0, 0, 0, 0, 0, 0]
0.000001
0.00006
0
0.00006
MP
data/source/MP/cleaned/cifs/MP-mp-467.cif
false
null
data/final/MP/graphs/N4Th3-MP-mp-467.json
0
true
-3m
0
0
0
0
0
0
6
1
0
0
0
1
false
Bi2Cu1Sr2O6
1
0
2
false
Bi4Cu2Sr4O12
Bi4Cu2Sr4O12
7.38
Cuprate
true
Bi18.182Cu9.091Sr18.182O54.54545454545455
Bi-Cu-Sr-O
4
Supercon
Bi2Sr2Cu1O6
MP-mp-555827
Sr4Cu2Bi4O12
Bi-Cu-Sr-O
Bi18.182Cu9.091Sr18.182O54.54545454545455
C c c m
orthorhombic
5.133052
5.525196
13.018801
data/final/MP/cifs/Bi2Cu1Sr2O6-MP-mp-555827.cif
data/source/MP/raw/cifs/mp-555827.cif
mp-555827
0
null
2014-02-22 10:13:35
6.928457
10.17188/1269010
@misc{osti_1269010, author = "Persson, Kristin", title = "Materials Data on Sr2Cu(BiO3)2 (SG:66) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1269010", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1707731'}}
0.058564
4.753631
520
-126.542222
-5.751919
{'tags': ['Dibismuth distrontium copper hexaoxide']}
-126.542222
-5.751919
-2.040644
['xas', 'bandstructure']
true
[67426]
true
2021-05-12 10:57:17.297000
NM
22
8
mp-555827
oxide
Sr2Cu(BiO3)2
{'functional': 'PBE', 'labels': ['Sr_sv', 'Cu_pv', 'Bi', 'O'], 'pot_type': 'paw'}
{'Sr': 2.0, 'Cu': 1.0, 'Bi': 2.0, 'O': 6.0}
GGA
mp-555827
['mp-932594', 'mp-931549', 'mp-918058', 'mp-555827', 'mp-1418436', 'mp-1707731', 'mp-1837530', 'mp-1605675']
0.006276
{'Sr': 4.0, 'Cu': 2.0, 'Bi': 4.0, 'O': 12.0}
360.818997
[]
NM
false
66
0
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.000035
0.006276
0
0.012552
MP
data/source/MP/cleaned/cifs/MP-mp-555827.cif
false
null
data/final/MP/graphs/Bi2Cu1Sr2O6-MP-mp-555827.json
0
true
mmm
0
0
0
7
0
0
0
0
1
0
0
1
false
B2Cr0.02Mg0.98
2
0.013333
1
true
B2Cr0.02Mg0.98
B2Mg1
35.3
Other
true
B66.667Cr0.667Mg32.667
B-Cr-Mg
3
Supercon
Mg0.98Cr0.02B2
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/B2Cr0.02Mg0.98-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/B2Cr0.02Mg0.98-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Cu1La2O4.086
2
0.010403
0.978984
true
Cu0.979La1.958O4
Cu1La2O4
45.2
Cuprate
true
Cu14.112La28.225O57.66299745977985
Cu-La-O
3
Supercon
La2Cu1O4.086
MP-mp-1077929
La2Cu1O4
Cu-La-O
Cu14.286La28.571O57.142857142857146
I 4/m m m
tetragonal
4.008632
4.008632
6.924232
data/final/MP/cifs/Cu1La2O4.086-MP-mp-1077929-synth_doped.cif
data/source/MP/raw/cifs/mp-1077929.cif
mp-1077929
0
null
2018-04-10 02:46:14
6.630535
null
null
{'GGA': {'task_id': 'mp-1699222'}}
0
6.192985
520
-52.30922
-7.472746
{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}
-52.30922
-7.472746
-3.042022
['bandstructure']
true
[180586, 261659, 261660, 421550]
true
2021-05-12 10:58:14.654000
NM
7
8
mp-1077929
oxide
La2CuO4
{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
GGA
mp-1077929
['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']
0.000313
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
101.51625
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0, 0]
0.000003
0.000313
0
0.000313
MP
data/source/MP/cleaned/cifs/MP-mp-1077929.cif
true
null
data/final/MP/graphs/Cu1La2O4.086-MP-mp-1077929-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Ce2Co1In8
1
0
1
true
Ce2Co1In8
Ce2Co1In8
0.4
Heavy_fermion
true
Ce18.182Co9.091In72.727
Ce-Co-In
3
Supercon
Ce2Co1In8
MP-mp-19989
Ce2In8Co1
Ce-Co-In
Ce18.182Co9.091In72.727
P 4/m m m
tetragonal
4.663109
4.663109
12.345552
data/final/MP/cifs/Ce2Co1In8-MP-mp-19989.cif
data/source/MP/raw/cifs/mp-19989.cif
mp-19989
0
null
2014-02-22 19:40:37
7.779787
10.17188/1195167
@misc{osti_1195167, author = "Persson, Kristin", title = "Materials Data on Ce2In8Co (SG:123) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1195167", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1700296'}}
0
7.903363
520
-44.338071
-4.030734
{'tags': ['Cerium cobalt indium (2/1/8)']}
-44.338071
-4.030734
-0.304555
['xas', 'bandstructure']
true
[102109]
true
2021-05-12 10:56:57.051000
FiM
11
7
mp-19989
null
Ce2In8Co
{'functional': 'PBE', 'labels': ['Ce', 'In_d', 'Co'], 'pot_type': 'paw'}
{'Ce': 2.0, 'In': 8.0, 'Co': 1.0}
GGA
mp-19989
['mp-991629', 'mp-993547', 'mp-19989', 'mp-1421802', 'mp-1700296', 'mp-994958', 'mp-1608422']
0.275921
{'Ce': 2.0, 'In': 8.0, 'Co': 1.0}
268.448912
[]
FiM
true
123
2
[0.1, 0.1, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, -0.1]
0.001028
0.275921
3
0.275921
MP
data/source/MP/cleaned/cifs/MP-mp-19989.cif
false
null
data/final/MP/graphs/Ce2Co1In8-MP-mp-19989.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
Ba0.199Cu1La1.801O4
3
0.056857
1
true
Ba0.199Cu1La1.801O4
Cu1La2O4
23.5
Cuprate
true
Ba2.843Cu14.286La25.729O57.142857142857146
Ba-Cu-La-O
4
Supercon
La1.801Ba0.199Cu1O4
MP-mp-1077929
La2Cu1O4
Cu-La-O
Cu14.286La28.571O57.142857142857146
I 4/m m m
tetragonal
4.008632
4.008632
6.924232
data/final/MP/cifs/Ba0.199Cu1La1.801O4-MP-mp-1077929-synth_doped.cif
data/source/MP/raw/cifs/mp-1077929.cif
mp-1077929
0
null
2018-04-10 02:46:14
6.630535
null
null
{'GGA': {'task_id': 'mp-1699222'}}
0
6.192985
520
-52.30922
-7.472746
{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}
-52.30922
-7.472746
-3.042022
['bandstructure']
true
[180586, 261659, 261660, 421550]
true
2021-05-12 10:58:14.654000
NM
7
8
mp-1077929
oxide
La2CuO4
{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
GGA
mp-1077929
['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']
0.000313
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
101.51625
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0, 0]
0.000003
0.000313
0
0.000313
MP
data/source/MP/cleaned/cifs/MP-mp-1077929.cif
true
null
data/final/MP/graphs/Ba0.199Cu1La1.801O4-MP-mp-1077929-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Nb0.71Sn0.29
3
0.08
8
false
Nb5.68Sn2.32
Nb6Sn2
18.3
Other
true
Nb71Sn29
Nb-Sn
2
Supercon
Nb0.71Sn0.29
MP-mp-1326
Nb6Sn2
Nb-Sn
Nb75Sn25
P m -3 n
cubic
5.334611
5.334611
5.334611
data/final/MP/cifs/Nb0.71Sn0.29-MP-mp-1326-synth_doped.cif
data/source/MP/raw/cifs/mp-1326.cif
mp-1326
0
null
2011-05-14 09:51:48
8.694218
10.17188/1189484
@misc{osti_1189484, author = "Persson, Kristin", title = "Materials Data on Nb3Sn (SG:223) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1189484", place = "United States", year = "2015", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1668415'}}
0
6.593725
520
-69.93787
-8.742234
{'tags': ['Niobium tin (3/1)']}
-69.93787
-8.742234
-0.163862
['xas', 'elasticity', 'bandstructure']
true
[105230, 645503, 645489, 105231, 645498, 645485, 645474, 645496, 645480, 645488, 645482, 645487, 645500, 645493, 645477, 645484, 645502, 645483, 150878, 645479, 645481, 645486, 645473]
true
2021-05-12 10:56:12.755000
NM
8
9
mp-1326
null
Nb3Sn
{'functional': 'PBE', 'labels': ['Nb_pv', 'Sn_d'], 'pot_type': 'paw'}
{'Nb': 3.0, 'Sn': 1.0}
GGA
mp-1326
['mp-930046', 'mp-913770', 'mp-930577', 'mp-1326', 'mp-1440651', 'mp-1668415', 'mp-1880085', 'mp-1594093', 'mp-1594507']
0.620231
{'Nb': 6.0, 'Sn': 2.0}
151.812757
[]
NM
false
223
0
[0, 0, 0, 0, 0, 0, 0, 0]
0.008171
0.620231
0
1.240462
MP
data/source/MP/cleaned/cifs/MP-mp-1326.cif
true
null
data/final/MP/graphs/Nb0.71Sn0.29-MP-mp-1326-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
1
0
0
0
1
false
C1S1
1
0
2
false
C2S2
C2S2
9
Other
true
C50S50
C-S
2
Supercon
C1S1
MP-mp-1147643
C2S2
C-S
C50S50
P 4/n m m
tetragonal
3.564824
3.564824
4.126673
data/final/MP/cifs/C1S1-MP-mp-1147643.cif
data/source/MP/raw/cifs/mp-1147643.cif
mp-1147643
0
null
2018-12-27 11:39:53.428000
2.791271
null
null
{'GGA': {'task_id': 'mp-1766782'}}
1.346285
6.504064
520
-21.207055
-5.301764
{'tags': []}
-21.207055
-5.301764
1.128351
['bandstructure']
true
[]
true
2021-05-12 10:58:22.271000
NM
4
5
mp-1147643
null
CS
{'functional': 'PBE', 'labels': ['C', 'S'], 'pot_type': 'paw'}
{'C': 1.0, 'S': 1.0}
GGA
mp-1147643
['mp-1147643', 'mp-1437515', 'mp-1766782', 'mp-1794510', 'mp-1585021']
0.000064
{'C': 2.0, 'S': 2.0}
52.441637
[]
NM
false
129
0
[0, 0, 0, 0]
0.000002
0.000064
0
0.000129
MP
data/source/MP/cleaned/cifs/MP-mp-1147643.cif
false
null
data/final/MP/graphs/C1S1-MP-mp-1147643.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
Rh1Se2
1
0
8
false
Rh8Se16
Rh8Se16
4.35
Other
true
Rh33.333Se66.667
Rh-Se
2
Supercon
Rh1Se2
MP-mp-1192175
Rh8Se16
Rh-Se
Rh33.333Se66.667
P n m a
orthorhombic
3.789183
6.02896
21.222951
data/final/MP/cifs/Rh1Se2-MP-mp-1192175.cif
data/source/MP/raw/cifs/mp-1192175.cif
mp-1192175
0
null
2019-01-11 22:16:22.535000
7.146533
null
null
{'GGA': {'task_id': 'mp-1735789'}}
0
4.944093
520
-125.115543
-5.213148
{'tags': ['Rhodium selenide (1/2)']}
-125.115543
-5.213148
-0.742437
['bandstructure']
true
[650286]
true
2021-05-12 10:58:35.561000
NM
24
5
mp-1192175
null
RhSe2
{'functional': 'PBE', 'labels': ['Rh_pv', 'Se'], 'pot_type': 'paw'}
{'Rh': 1.0, 'Se': 2.0}
GGA
mp-1192175
['mp-1192175', 'mp-1400105', 'mp-1735789', 'mp-1823453', 'mp-1585083']
0.000022
{'Rh': 8.0, 'Se': 16.0}
484.834766
[]
NM
false
62
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0
0.000022
0
0.00018
MP
data/source/MP/cleaned/cifs/MP-mp-1192175.cif
false
null
data/final/MP/graphs/Rh1Se2-MP-mp-1192175.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
Pd1Tl2
1
0
2
false
Pd2Tl4
Pd2Tl4
1.32
Other
true
Pd33.333Tl66.667
Pd-Tl
2
Supercon
Pd1Tl2
MP-mp-570896
Tl4Pd2
Pd-Tl
Pd33.333Tl66.667
I 4/m c m
tetragonal
5.690532
5.690532
5.690532
data/final/MP/cifs/Pd1Tl2-MP-mp-570896.cif
data/source/MP/raw/cifs/mp-570896.cif
mp-570896
0
null
2014-02-16 13:07:44
12.240631
10.17188/1275990
@misc{osti_1275990, author = "Persson, Kristin", title = "Materials Data on Tl2Pd (SG:140) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1275990", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1699723'}}
0
6.60457
520
-20.557013
-3.426169
{'tags': ['Palladium thallium (1/2)']}
-20.557013
-3.426169
-0.124446
['xas', 'elasticity', 'bandstructure']
true
[649064, 102796, 649057]
true
2021-05-12 10:56:27.046000
NM
6
10
mp-570896
null
Tl2Pd
{'functional': 'PBE', 'labels': ['Tl_d', 'Pd'], 'pot_type': 'paw'}
{'Tl': 2.0, 'Pd': 1.0}
GGA
mp-570896
['mp-941536', 'mp-941235', 'mp-934754', 'mp-570896', 'mp-1077324', 'mp-1077371', 'mp-1417388', 'mp-1699723', 'mp-1779615', 'mp-1591346']
0.001807
{'Tl': 4.0, 'Pd': 2.0}
139.778333
[]
NM
false
140
0
[0, 0, 0, 0, 0, 0]
0.000026
0.001807
0
0.003613
MP
data/source/MP/cleaned/cifs/MP-mp-570896.cif
false
null
data/final/MP/graphs/Pd1Tl2-MP-mp-570896.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
C1Rh1
1
0
1
true
C1Rh1
C1Rh1
1.666667
Other
true
C50Rh50
C-Rh
2
Supercon
C1Rh1
MP-mp-1009696
Rh1C1
C-Rh
C50Rh50
F -4 3 m
cubic
3.253717
3.253717
3.253717
data/final/MP/cifs/C1Rh1-MP-mp-1009696.cif
data/source/MP/raw/cifs/mp-1009696.cif
mp-1009696
0
null
2016-09-22 04:22:47
7.834407
10.17188/1326274
@misc{osti_1326274, author = "Persson, Kristin", title = "Materials Data on RhC (SG:216) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1326274", place = "United States", year = "2016", month = "9", note = "An optional note" }
{'GGA': {'task_id': 'mp-1687924'}}
0.559717
5.945287
520
-15.471655
-7.735828
{'tags': ['Rhodium carbide (1/1) - ZB-type']}
-15.471655
-7.735828
0.559717
['xas', 'elasticity', 'bandstructure']
true
[183172]
true
2021-05-12 10:56:08.727000
NM
2
12
mp-1009696
null
RhC
{'functional': 'PBE', 'labels': ['Rh_pv', 'C'], 'pot_type': 'paw'}
{'Rh': 1.0, 'C': 1.0}
GGA
mp-1009696
['mp-1059717', 'mp-1059778', 'mp-1059740', 'mp-1009696', 'mp-1009744', 'mp-1009758', 'mp-1436316', 'mp-1687924', 'mp-1793336', 'mp-1009772', 'mp-1612052', 'mp-1059763']
0.000867
{'Rh': 1.0, 'C': 1.0}
24.357024
[]
NM
false
216
0
[0, 0]
0.000036
0.000867
0
0.000867
MP
data/source/MP/cleaned/cifs/MP-mp-1009696.cif
false
null
data/final/MP/graphs/C1Rh1-MP-mp-1009696.json
0
true
-43m
5
0
0
0
0
0
0
0
0
0
1
1
false
La0.9Sr0.1Ti1O3
3
0.093333
3
false
La2.7Sr0.3Ti3O9
La2Sr1Ti3O9
0
Oxide
true
La18Sr2Ti20O60
La-Sr-Ti-O
4
Supercon
La0.9Sr0.1Ti1O3
MP-mp-1218904
Sr1La2Ti3O9
La-Sr-Ti-O
La13.333Sr6.667Ti20O60
P -3 m 1
trigonal
5.585068
5.585068
6.830672
data/final/MP/cifs/La0.9Sr0.1Ti1O3-MP-mp-1218904-synth_doped.cif
data/source/MP/raw/cifs/mp-1218904.cif
mp-1218904
0
null
2019-01-12 19:59:48.166000
5.876638
null
null
{'GGA': {'task_id': 'mp-1736640'}}
0.023044
8.532925
520
-127.76199
-8.517466
{'tags': []}
-127.76199
-8.517466
-3.611024
[]
false
[]
true
2021-05-12 11:00:42.526000
NM
15
4
mp-1218904
oxide
SrLa2Ti3O9
{'functional': 'PBE', 'labels': ['Sr_sv', 'La', 'Ti_pv', 'O'], 'pot_type': 'paw'}
{'Sr': 1.0, 'La': 2.0, 'Ti': 3.0, 'O': 9.0}
GGA
mp-1218904
['mp-1218904', 'mp-1406224', 'mp-1736640', 'mp-1828534']
0.000405
{'Sr': 1.0, 'La': 2.0, 'Ti': 3.0, 'O': 9.0}
184.523216
[]
NM
false
164
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000002
0.000405
0
0.000405
MP
data/source/MP/cleaned/cifs/MP-mp-1218904.cif
true
null
data/final/MP/graphs/La0.9Sr0.1Ti1O3-MP-mp-1218904-synth_doped.json
0
true
-3m
0
0
0
0
0
0
6
1
0
0
0
1
false
B1.96F0.04Mg1
2
0.026667
1
true
B1.96F0.04Mg1
B2Mg1
30
Other
true
B65.333F1.333Mg33.333
B-F-Mg
3
Supercon
Mg1B1.96F0.04
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/B1.96F0.04Mg1-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/B1.96F0.04Mg1-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
B2Er1Rh3
1
0
1
true
B2Er1Rh3
B2Er1Rh3
0
Other
true
B33.333Er16.667Rh50
B-Er-Rh
3
Supercon
Er1Rh3B2
MP-mp-5678
Er1B2Rh3
B-Er-Rh
B33.333Er16.667Rh50
P 6/m m m
hexagonal
3.121585
5.425844
5.425843
data/final/MP/cifs/B2Er1Rh3-MP-mp-5678.cif
data/source/MP/raw/cifs/mp-5678.cif
mp-5678
0
null
2011-05-13 09:49:54
10.382142
10.17188/1274057
@misc{osti_1274057, author = "Persson, Kristin", title = "Materials Data on ErB2Rh3 (SG:191) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1274057", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA': {'task_id': 'mp-1677748'}}
0.012206
6.36128
520
-44.267623
-7.377937
{'tags': ['Erbium trirhodium(I) boride', 'Erbium rhodium boride (1/3/2)']}
-44.267623
-7.377937
-0.708033
['xas', 'bandstructure']
true
[81614, 72568, 613803, 656228]
true
2021-05-12 10:57:23.123000
NM
6
9
mp-5678
null
ErB2Rh3
{'functional': 'PBE', 'labels': ['Er_3', 'B', 'Rh_pv'], 'pot_type': 'paw'}
{'Er': 1.0, 'B': 2.0, 'Rh': 3.0}
GGA
mp-5678
['mp-5678', 'mp-923599', 'mp-922818', 'mp-908517', 'mp-1077574', 'mp-1438488', 'mp-1677748', 'mp-1799957', 'mp-1587673']
0.006878
{'Er': 1.0, 'B': 2.0, 'Rh': 3.0}
79.58667
[]
NM
false
191
0
[-0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.000086
0.006878
0
0.006878
MP
data/source/MP/cleaned/cifs/MP-mp-5678.cif
false
null
data/final/MP/graphs/B2Er1Rh3-MP-mp-5678.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Ga1Mn0.102V2.898
3
0.051
2
false
Ga2Mn0.204V5.796
Ga2V6
9
Other
true
Ga25Mn2.55V72.45
Ga-Mn-V
3
Supercon
V2.898Mn0.102Ga1
MP-mp-22568
V6Ga2
Ga-V
Ga25V75
P m -3 n
cubic
4.789645
4.789645
4.789645
data/final/MP/cifs/Ga1Mn0.102V2.898-MP-mp-22568-synth_doped.cif
data/source/MP/raw/cifs/mp-22568.cif
mp-22568
0
null
2014-02-22 11:36:40
6.726542
10.17188/1198793
@misc{osti_1198793, author = "Persson, Kristin", title = "Materials Data on V3Ga (SG:223) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1198793", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1686867'}}
0
5.674522
520
-61.952443
-7.744055
{'tags': ['Gallium vanadium (1/3)']}
-61.952443
-7.744055
-0.174102
['xas', 'elasticity', 'bandstructure']
true
[635643, 635628, 635619, 635634, 104021, 635646, 635604, 635610, 635617, 635624, 635626, 635605, 635631, 635625, 635636, 635603, 104020, 635616, 635607]
true
2021-05-12 10:56:16.728000
FM
8
9
mp-22568
null
V3Ga
{'functional': 'PBE', 'labels': ['V_pv', 'Ga_d'], 'pot_type': 'paw'}
{'V': 3.0, 'Ga': 1.0}
GGA
mp-22568
['mp-941343', 'mp-941663', 'mp-934924', 'mp-22568', 'mp-1440749', 'mp-1686867', 'mp-1804076', 'mp-1593784', 'mp-1595713']
0.090636
{'V': 6.0, 'Ga': 2.0}
109.877805
[]
FM
true
131
1
[0.0, 0.0, 0.1, 0.1, 0.0, 0.0, -0.0, -0.0]
0.00165
0.090636
2
0.181273
MP
data/source/MP/cleaned/cifs/MP-mp-22568.cif
true
null
data/final/MP/graphs/Ga1Mn0.102V2.898-MP-mp-22568-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
1
0
0
0
1
false
As1Fe1Gd1O0.85
3
0.058442
2
false
As2Fe2Gd2O1.7
As2Fe2Gd2O2
53.5
Ferrite
true
As25.974Fe25.974Gd25.974O22.07792207792208
As-Fe-Gd-O
4
Supercon
Gd1Fe1As1O0.85
MP-mp-1078679
Gd2Fe2As2O2
As-Fe-Gd-O
As25Fe25Gd25O25
P 4/n m m
tetragonal
3.996524
3.996524
9.110606
data/final/MP/cifs/As1Fe1Gd1O0.85-MP-mp-1078679-synth_doped.cif
data/source/MP/raw/cifs/mp-1078679.cif
mp-1078679
0
null
2018-04-12 14:54:44
6.938465
null
null
{'GGA+U': {'task_id': 'mp-1704492'}}
0.275698
4.068827
520
-71.784984
-8.973123
{'tags': ['Gadolinium iron arsenic oxide (1/1/1/1)']}
-71.784984
-8.973123
-1.67057
['bandstructure']
true
[425013, 422003, 425006, 425015, 425010, 236655, 425016]
true
2021-05-12 10:58:16.596000
FM
8
10
mp-1078679
oxide
GdFeAsO
{'functional': 'PBE', 'labels': ['Gd', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'}
{'Gd': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0}
GGA+U
mp-1078679
['mp-1078679', 'mp-1079389', 'mp-1079927', 'mp-1080502', 'mp-1080613', 'mp-1095209', 'mp-1438268', 'mp-1704492', 'mp-1864230', 'mp-1589235']
10.799094
{'Gd': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0}
145.516458
[]
FM
true
129
2
[6.9, 6.9, 3.6, 3.6, 0.0, 0.0, 0.0, 0.0]
0.148424
10.799094
4
21.598188
MP
data/source/MP/cleaned/cifs/MP-mp-1078679.cif
true
null
data/final/MP/graphs/As1Fe1Gd1O0.85-MP-mp-1078679-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
B5Mo1.7Ti0.3
3
0.085714
1
true
B5Mo1.7Ti0.3
B5Mo2
7.1
Other
true
B71.429Mo24.286Ti4.286
B-Mo-Ti
3
Supercon
B5Mo1.7Ti0.3
MP-mp-7229
B5Mo2
B-Mo
B71.429Mo28.571
R -3 m
trigonal
3.086062
3.086062
7.383175
data/final/MP/cifs/B5Mo1.7Ti0.3-MP-mp-7229-synth_doped.cif
data/source/MP/raw/cifs/mp-7229.cif
mp-7229
0
null
2011-05-27 17:15:57
6.910598
10.17188/1287525
@misc{osti_1287525, author = "Persson, Kristin", title = "Materials Data on B5Mo2 (SG:166) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1287525", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1678538'}}
0.435474
10.261596
520
-54.63027
-7.804324
{'tags': ['Molybdenum boride (2/5)', 'Molybdenum boride (1/2.5) - epsilon']}
-54.63027
-7.804324
0.065425
['bandstructure']
true
[157530, 614795, 614810, 24282]
true
2021-05-12 10:58:55.498000
NM
7
11
mp-7229
null
B5Mo2
{'functional': 'PBE', 'labels': ['B', 'Mo_pv'], 'pot_type': 'paw'}
{'B': 5.0, 'Mo': 2.0}
GGA
mp-7229
['mp-1001204', 'mp-7229', 'mp-1007569', 'mp-1077992', 'mp-1078025', 'mp-1078031', 'mp-1441558', 'mp-1678538', 'mp-1793658', 'mp-1012321', 'mp-1593525']
0.01891
{'B': 5.0, 'Mo': 2.0}
59.09542
[]
NM
false
166
0
[0.0, 0.0, 0.0, 0.0, 0.0, -0.0, -0.0]
0.00032
0.01891
0
0.01891
MP
data/source/MP/cleaned/cifs/MP-mp-7229.cif
true
null
data/final/MP/graphs/B5Mo1.7Ti0.3-MP-mp-7229-synth_doped.json
0
true
-3m
0
0
0
0
0
0
6
1
0
0
0
1
false
Au0.7Nb3Rh0.3
3
0.15
1
true
Au0.7Nb3Rh0.3
Au1Nb3
9.5
Other
true
Au17.5Nb75Rh7.5
Au-Nb-Rh
3
Supercon
Nb3Rh0.3Au0.7
MP-mp-1220645
Nb3Au1
Au-Nb
Au25Nb75
C m m m
orthorhombic
2.825692
2.825692
9.314665
data/final/MP/cifs/Au0.7Nb3Rh0.3-MP-mp-1220645-synth_doped.cif
data/source/MP/raw/cifs/mp-1220645.cif
mp-1220645
0
null
2019-01-12 21:27:35.806000
10.906576
null
null
{'GGA': {'task_id': 'mp-1767853'}}
0.020744
5.246022
520
-33.863543
-8.465886
{'tags': []}
-33.863543
-8.465886
-0.071436
['bandstructure']
true
[]
true
2021-05-12 10:58:43.502000
NM
4
5
mp-1220645
null
Nb3Au
{'functional': 'PBE', 'labels': ['Nb_pv', 'Au'], 'pot_type': 'paw'}
{'Nb': 3.0, 'Au': 1.0}
GGA
mp-1220645
['mp-1220645', 'mp-1416545', 'mp-1767853', 'mp-1799245', 'mp-1612990']
0.005137
{'Nb': 3.0, 'Au': 1.0}
72.423709
[]
NM
false
65
0
[0, 0, 0, 0]
0.000071
0.005137
0
0.005137
MP
data/source/MP/cleaned/cifs/MP-mp-1220645.cif
true
null
data/final/MP/graphs/Au0.7Nb3Rh0.3-MP-mp-1220645-synth_doped.json
0
true
mmm
0
0
0
7
0
0
0
0
1
0
0
1
false
Ga0.999V3Zn0.001
2
0.0005
2
false
Ga1.998V6Zn0.002
Ga2V6
10.2
Other
true
Ga24.975V75Zn0.025
Ga-V-Zn
3
Supercon
V3Ga0.999Zn0.001
MP-mp-22568
V6Ga2
Ga-V
Ga25V75
P m -3 n
cubic
4.789645
4.789645
4.789645
data/final/MP/cifs/Ga0.999V3Zn0.001-MP-mp-22568-synth_doped.cif
data/source/MP/raw/cifs/mp-22568.cif
mp-22568
0
null
2014-02-22 11:36:40
6.726542
10.17188/1198793
@misc{osti_1198793, author = "Persson, Kristin", title = "Materials Data on V3Ga (SG:223) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1198793", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1686867'}}
0
5.674522
520
-61.952443
-7.744055
{'tags': ['Gallium vanadium (1/3)']}
-61.952443
-7.744055
-0.174102
['xas', 'elasticity', 'bandstructure']
true
[635643, 635628, 635619, 635634, 104021, 635646, 635604, 635610, 635617, 635624, 635626, 635605, 635631, 635625, 635636, 635603, 104020, 635616, 635607]
true
2021-05-12 10:56:16.728000
FM
8
9
mp-22568
null
V3Ga
{'functional': 'PBE', 'labels': ['V_pv', 'Ga_d'], 'pot_type': 'paw'}
{'V': 3.0, 'Ga': 1.0}
GGA
mp-22568
['mp-941343', 'mp-941663', 'mp-934924', 'mp-22568', 'mp-1440749', 'mp-1686867', 'mp-1804076', 'mp-1593784', 'mp-1595713']
0.090636
{'V': 6.0, 'Ga': 2.0}
109.877805
[]
FM
true
131
1
[0.0, 0.0, 0.1, 0.1, 0.0, 0.0, -0.0, -0.0]
0.00165
0.090636
2
0.181273
MP
data/source/MP/cleaned/cifs/MP-mp-22568.cif
true
null
data/final/MP/graphs/Ga0.999V3Zn0.001-MP-mp-22568-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
1
0
0
0
1
false
C0.77Nb1
3
0.129944
1
true
C0.77Nb1
C1Nb1
0
Other
true
C43.503Nb56.497
C-Nb
2
Supercon
Nb1C0.77
MP-mp-910
Nb1C1
C-Nb
C50Nb50
F m -3 m
cubic
3.186343
3.186343
3.186343
data/final/MP/cifs/C0.77Nb1-MP-mp-910-synth_doped.cif
data/source/MP/raw/cifs/mp-910.cif
mp-910
0
null
2011-05-12 17:28:40
7.616099
10.17188/1282001
@misc{osti_1282001, author = "Persson, Kristin", title = "Materials Data on NbC (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1282001", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1686610'}}
0.040875
7.39993
520
-20.246334
-10.123167
{'tags': ['Niobium carbide (1/1)', 'Niobium carbide (1/1) - RS-type']}
-20.246334
-10.123167
-0.459124
['xas', 'elasticity', 'bandstructure']
true
[618465, 77214, 187077, 618456, 181792, 618453, 94449, 618472, 183163, 237582, 618457, 159872, 618480, 618475, 618482, 618469, 155164, 618466, 44355, 618450, 618458, 618449, 44496, 618463, 618462, 618460, 618481, 618471, 618476, 181052, 601142, 618448, 189089, 618478, 26955, 618473, 618484, 618483]
true
2021-05-12 10:56:35.166000
NM
2
25
mp-910
null
NbC
{'functional': 'PBE', 'labels': ['Nb_pv', 'C'], 'pot_type': 'paw'}
{'Nb': 1.0, 'C': 1.0}
GGA
mp-910
['mp-1000444', 'mp-1001333', 'mp-910', 'mp-1057158', 'mp-1057178', 'mp-1057130', 'mp-1057651', 'mp-1057669', 'mp-1057682', 'mp-1057771', 'mp-1057779', 'mp-1057802', 'mp-1060960', 'mp-1060978', 'mp-1061015', 'mp-1440938', 'mp-1686610', 'mp-1805660', 'mp-1007673', 'mp-1593845', 'mp-1596940', 'mp-1061007', 'mp-1057677', 'mp-1057792', 'mp-1057174']
0.000033
{'Nb': 1.0, 'C': 1.0}
22.875085
[]
NM
false
225
0
[0, 0]
0.000001
0.000033
0
0.000033
MP
data/source/MP/cleaned/cifs/MP-mp-910.cif
true
null
data/final/MP/graphs/C0.77Nb1-MP-mp-910-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
La1N0.98
2
0.010101
2
false
La2N1.96
La2N2
0
Other
true
La50.505N49.495
La-N
2
Supercon
La1N0.98
MP-mp-567290
La2N2
La-N
La50N50
P 63 m c
hexagonal
4.132864
4.132865
5.960067
data/final/MP/cifs/La1N0.98-MP-mp-567290-synth_doped.cif
data/source/MP/raw/cifs/mp-567290.cif
mp-567290
1.1489
null
2013-09-22 15:00:24
5.760193
10.17188/1273789
@misc{osti_1273789, author = "Persson, Kristin", title = "Materials Data on LaN (SG:186) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1273789", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1712385'}}
0
6.322369
520
-31.828084
-7.957021
{'tags': ['Lanthanum nitride']}
-31.828084
-7.957021
-1.50127
['piezo', 'bandstructure', 'diel', 'phonons', 'elasticity']
true
[162195]
true
2021-05-12 10:56:22.739000
NM
4
10
mp-567290
null
LaN
{'functional': 'PBE', 'labels': ['La', 'N'], 'pot_type': 'paw'}
{'La': 1.0, 'N': 1.0}
GGA
mp-567290
['mp-655510', 'mp-663539', 'mp-658377', 'mp-567290', 'mp-1141817', 'mp-1119521', 'mp-1434771', 'mp-1712385', 'mp-1801348', 'mp-1617444']
0.000006
{'La': 2.0, 'N': 2.0}
88.162541
[]
NM
false
186
0
[0, 0, 0, 0]
0
0.000006
0
0.000012
MP
data/source/MP/cleaned/cifs/MP-mp-567290.cif
true
null
data/final/MP/graphs/La1N0.98-MP-mp-567290-synth_doped.json
0
true
6mm
0
5
0
0
0
0
0
1
0
0
0
1
false
Ge1.85La1
2
0.035088
2
false
Ge3.7La2
Ge4La2
2.17
Other
true
Ge64.912La35.088
Ge-La
2
Supercon
Ge1.85La1
MP-mp-19761
La2Ge4
Ge-La
Ge66.667La33.333
I 41/a m d
tetragonal
4.320984
4.320984
8.414846
data/final/MP/cifs/Ge1.85La1-MP-mp-19761-synth_doped.cif
data/source/MP/raw/cifs/mp-19761.cif
mp-19761
0
null
2014-02-21 13:34:05
6.447172
10.17188/1194966
@misc{osti_1194966, author = "Persson, Kristin", title = "Materials Data on LaGe2 (SG:141) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1194966", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1703381'}}
0.005902
6.245638
520
-32.498392
-5.416399
{'tags': ['Lanthanum germanide (1/2)', 'Germanium lanthanum (2/1)']}
-32.498392
-5.416399
-0.689044
['xas', 'elasticity', 'bandstructure']
true
[636796, 636784, 57072]
true
2021-05-12 10:56:14.760000
NM
6
6
mp-19761
null
LaGe2
{'functional': 'PBE', 'labels': ['La', 'Ge_d'], 'pot_type': 'paw'}
{'La': 1.0, 'Ge': 2.0}
GGA
mp-19761
['mp-19761', 'mp-20013', 'mp-1438339', 'mp-1703381', 'mp-1780058', 'mp-1596448']
0.000228
{'La': 2.0, 'Ge': 4.0}
146.39009
[]
NM
false
141
0
[0, 0, 0, 0, 0, 0]
0.000003
0.000228
0
0.000455
MP
data/source/MP/cleaned/cifs/MP-mp-19761.cif
true
null
data/final/MP/graphs/Ge1.85La1-MP-mp-19761-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Ce1In5Ir0.978Pt0.022
2
0.006286
1
true
Ce1In5Ir0.978Pt0.022
Ce1In5Ir1
0.734
Heavy_fermion
true
Ce14.286In71.429Ir13.971Pt0.314
Ce-In-Ir-Pt
4
Supercon
Ce1Ir0.978Pt0.022In5
MP-mp-20975
Ce1In5Ir1
Ce-In-Ir
Ce14.286In71.429Ir14.286
P 4/m m m
tetragonal
4.724199
4.724199
7.575801
data/final/MP/cifs/Ce1In5Ir0.978Pt0.022-MP-mp-20975-synth_doped.cif
data/source/MP/raw/cifs/mp-20975.cif
mp-20975
0
null
2014-02-21 16:15:16
8.902154
10.17188/1196209
@misc{osti_1196209, author = "Persson, Kristin", title = "Materials Data on CeIn5Ir (SG:123) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196209", place = "United States", year = "2015", month = "1", note = "An optional note" }
{'GGA': {'task_id': 'mp-1688300'}}
0
8.149849
520
-31.206957
-4.458137
{'tags': ['Cerium iridium indide (1/1/5)']}
-31.206957
-4.458137
-0.382431
['xas', 'bandstructure']
true
[150225]
true
2021-05-12 10:56:57.051000
FM
7
8
mp-20975
null
CeIn5Ir
{'functional': 'PBE', 'labels': ['Ce', 'In_d', 'Ir'], 'pot_type': 'paw'}
{'Ce': 1.0, 'In': 5.0, 'Ir': 1.0}
GGA
mp-20975
['mp-919528', 'mp-918523', 'mp-905302', 'mp-20975', 'mp-1300982', 'mp-1688300', 'mp-1832383', 'mp-1591628']
0.104019
{'Ce': 1.0, 'In': 5.0, 'Ir': 1.0}
169.077152
[]
FM
true
123
1
[0.1, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0]
0.000615
0.104019
1
0.104019
MP
data/source/MP/cleaned/cifs/MP-mp-20975.cif
true
null
data/final/MP/graphs/Ce1In5Ir0.978Pt0.022-MP-mp-20975-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
Pt0.5W0.5
1
0
2
false
Pt1W1
Pt1W1
1.45
Other
true
Pt50W50
Pt-W
2
Supercon
Pt0.5W0.5
MP-mp-1219711
Pt1W1
Pt-W
Pt50W50
R -3 m
trigonal
2.813372
2.813372
4.88791
data/final/MP/cifs/Pt0.5W0.5-MP-mp-1219711.cif
data/source/MP/raw/cifs/mp-1219711.cif
mp-1219711
0
null
2019-01-12 20:40:23.171000
19.911454
null
null
{'GGA': {'task_id': 'mp-1674667'}}
0.206545
7.591108
520
-19.120089
-9.560044
{'tags': []}
-19.120089
-9.560044
-0.045527
['bandstructure']
true
[]
true
2021-05-12 10:58:41.460000
NM
2
5
mp-1219711
null
PtW
{'functional': 'PBE', 'labels': ['Pt', 'W_pv'], 'pot_type': 'paw'}
{'Pt': 1.0, 'W': 1.0}
GGA
mp-1219711
['mp-1219711', 'mp-1414335', 'mp-1674667', 'mp-1792593', 'mp-1609705']
0.000001
{'Pt': 1.0, 'W': 1.0}
31.600812
[]
NM
false
166
0
[0, 0]
0
0.000001
0
0.000001
MP
data/source/MP/cleaned/cifs/MP-mp-1219711.cif
false
null
data/final/MP/graphs/Pt0.5W0.5-MP-mp-1219711.json
0
true
-3m
0
0
0
0
0
0
6
1
0
0
0
1
false
Ba2Cu3Ho1O7
1
0
1
true
Ba2Cu3Ho1O7
Ba2Cu3Ho1O7
92.475
Cuprate
true
Ba15.385Cu23.077Ho7.692O53.84615384615385
Ba-Cu-Ho-O
4
Supercon
Ho1Ba2Cu3O7
MP-mp-6616
Ba2Ho1Cu3O7
Ba-Cu-Ho-O
Ba15.385Cu23.077Ho7.692O53.84615384615385
P m m m
orthorhombic
3.836729
3.919335
11.791186
data/final/MP/cifs/Ba2Cu3Ho1O7-MP-mp-6616.cif
data/source/MP/raw/cifs/mp-6616.cif
mp-6616
0
null
2011-05-15 07:21:38
6.951038
10.17188/1281393
@misc{osti_1281393, author = "Persson, Kristin", title = "Materials Data on Ba2HoCu3O7 (SG:47) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1281393", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA': {'task_id': 'mp-1702487'}}
0.031852
3.24846
520
-79.032084
-6.079391
{'tags': ['Holmium dibarium dicopper copper(III) oxide', 'Holmium dibarium tricopper heptaoxide']}
-79.032084
-6.079391
-2.191337
['bandstructure']
true
[81174, 68044]
true
2021-05-12 10:58:51.532000
NM
13
8
mp-6616
oxide
Ba2HoCu3O7
{'functional': 'PBE', 'labels': ['Ba_sv', 'Ho_3', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'Ba': 2.0, 'Ho': 1.0, 'Cu': 3.0, 'O': 7.0}
GGA
mp-6616
['mp-922636', 'mp-923410', 'mp-908210', 'mp-6616', 'mp-1475744', 'mp-1702487', 'mp-1831544', 'mp-1602206']
0.000595
{'Ba': 2.0, 'Ho': 1.0, 'Cu': 3.0, 'O': 7.0}
177.30909
[]
NM
false
47
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000003
0.000595
0
0.000595
MP
data/source/MP/cleaned/cifs/MP-mp-6616.cif
false
null
data/final/MP/graphs/Ba2Cu3Ho1O7-MP-mp-6616.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
Ba0.635Bi1K0.365O3
2
0.012667
3
false
Ba1.905Bi3K1.095O9
Ba2Bi3K1O9
30.4
Oxide
true
Ba12.7Bi20K7.3O60
Ba-Bi-K-O
4
Supercon
Ba0.635K0.365Bi1O3
MP-mp-1223518
K1Ba2Bi3O9
Ba-Bi-K-O
Ba13.333Bi20K6.667O60
P -3 m 1
trigonal
6.187564
6.187564
7.581401
data/final/MP/cifs/Ba0.635Bi1K0.365O3-MP-mp-1223518-synth_doped.cif
data/source/MP/raw/cifs/mp-1223518.cif
mp-1223518
0
null
2019-01-12 23:54:06.965000
7.165301
null
null
{'GGA': {'task_id': 'mp-1729135'}}
0.001552
3.46143
520
-85.222714
-5.681514
{'tags': []}
-85.222714
-5.681514
-2.017041
[]
false
[]
true
2021-05-12 11:00:52.054000
NM
15
4
mp-1223518
oxide
KBa2(BiO3)3
{'functional': 'PBE', 'labels': ['K_sv', 'Ba_sv', 'Bi', 'O'], 'pot_type': 'paw'}
{'K': 1.0, 'Ba': 2.0, 'Bi': 3.0, 'O': 9.0}
GGA
mp-1223518
['mp-1223518', 'mp-1391182', 'mp-1729135', 'mp-1775199']
0.00005
{'K': 1.0, 'Ba': 2.0, 'Bi': 3.0, 'O': 9.0}
251.373527
[]
NM
false
164
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0
0.00005
0
0.00005
MP
data/source/MP/cleaned/cifs/MP-mp-1223518.cif
true
null
data/final/MP/graphs/Ba0.635Bi1K0.365O3-MP-mp-1223518-synth_doped.json
0
true
-3m
0
0
0
0
0
0
6
1
0
0
0
1
false
As1Ce1F0.16Fe1O0.84
3
0.08
2
false
As2Ce2F0.32Fe2O1.68
As2Ce2Fe2O2
40.85
Ferrite
true
As25Ce25F4Fe25O21
As-Ce-F-Fe-O
5
Supercon
Ce1Fe1As1F0.16O0.84
MP-mp-605060
Ce2Fe2As2O2
As-Ce-Fe-O
As25Ce25Fe25O25
P 4 m m
tetragonal
3.992256
3.992256
9.041971
data/final/MP/cifs/As1Ce1F0.16Fe1O0.84-MP-mp-605060-synth_doped.cif
data/source/MP/raw/cifs/mp-605060.cif
mp-605060
0
null
2014-02-14 20:12:08
6.611234
10.17188/1277425
@misc{osti_1277425, author = "Persson, Kristin", title = "Materials Data on CeFeAsO (SG:99) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1277425", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA+U': {'task_id': 'mp-1751604'}}
0.207258
6.302884
520
-55.742716
-6.967839
{'tags': []}
-55.742716
-6.967839
-1.701045
['bandstructure']
true
[]
true
2021-05-12 10:58:51.532000
FiM
8
10
mp-605060
oxide
CeFeAsO
{'functional': 'PBE', 'labels': ['Ce', 'Fe_pv', 'As', 'O'], 'pot_type': 'paw'}
{'Ce': 1.0, 'Fe': 1.0, 'As': 1.0, 'O': 1.0}
GGA+U
mp-605060
['mp-605060', 'mp-917114', 'mp-918266', 'mp-919274', 'mp-1443189', 'mp-1751604', 'mp-1770633', 'mp-1779614', 'mp-1873964', 'mp-1622328']
2.999453
{'Ce': 2.0, 'Fe': 2.0, 'As': 2.0, 'O': 2.0}
144.11191
[]
FiM
true
99
3
[-0.5, -0.5, 3.5, 3.5, 0.0, 0.0, 0.0, 0.0]
0.041627
2.999453
4
5.998907
MP
data/source/MP/cleaned/cifs/MP-mp-605060.cif
true
null
data/final/MP/graphs/As1Ce1F0.16Fe1O0.84-MP-mp-605060-synth_doped.json
0
true
4mm
0
0
0
0
5
0
0
1
0
0
0
1
false
Gd1Ru2
1
0
2
false
Gd2Ru4
Gd2Ru4
0
Other
true
Gd33.333Ru66.667
Gd-Ru
2
Supercon
Gd1Ru2
MP-mp-646926
Gd2Ru4
Gd-Ru
Gd33.333Ru66.667
F d -3 m
cubic
5.369017
5.369017
5.369017
data/final/MP/cifs/Gd1Ru2-MP-mp-646926.cif
data/source/MP/raw/cifs/mp-646926.cif
mp-646926
0
null
2014-02-24 13:37:21
10.90626
10.17188/1280660
@misc{osti_1280660, author = "Persson, Kristin", title = "Materials Data on GdRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1280660", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1688626'}}
0
5.664192
520
-66.789723
-11.131621
{'tags': ['Gadolinium ruthenium (1/2)']}
-66.789723
-11.131621
-0.256653
['xas', 'bandstructure']
true
[106830]
true
2021-05-12 10:57:32.679000
FiM
6
6
mp-646926
null
GdRu2
{'functional': 'PBE', 'labels': ['Gd', 'Ru_pv'], 'pot_type': 'paw'}
{'Gd': 1.0, 'Ru': 2.0}
GGA
mp-646926
['mp-646926', 'mp-1300993', 'mp-1659202', 'mp-1688626', 'mp-1804665', 'mp-1589222']
6.623878
{'Gd': 2.0, 'Ru': 4.0}
109.438272
[]
FiM
true
166
2
[7.0, 7.0, -0.2, -0.3, -0.3, -0.3]
0.121052
6.623878
6
13.247756
MP
data/source/MP/cleaned/cifs/MP-mp-646926.cif
false
null
data/final/MP/graphs/Gd1Ru2-MP-mp-646926.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Hf2Ru3Si4
1
0
4
false
Hf8Ru12Si16
Hf8Ru12Si16
0
Other
true
Hf22.222Ru33.333Si44.444
Hf-Ru-Si
3
Supercon
Hf2Ru3Si4
MP-mp-31022
Hf8Si16Ru12
Hf-Ru-Si
Hf22.222Ru33.333Si44.444
C 1 2/c 1
monoclinic
5.357558
9.87356
10.974775
data/final/MP/cifs/Hf2Ru3Si4-MP-mp-31022.cif
data/source/MP/raw/cifs/mp-31022.cif
mp-31022
0
null
2014-02-21 05:16:21
9.55042
10.17188/1205354
@misc{osti_1205354, author = "Persson, Kristin", title = "Materials Data on Hf2Si4Ru3 (SG:15) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1205354", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1736740'}}
0.006915
8.810562
520
-308.045812
-8.556828
{'tags': ['Hafnium ruthenium silicide (2/3/4)']}
-308.045812
-8.556828
-0.80985
['xas', 'bandstructure']
true
[60071]
true
2021-05-12 10:57:04.957000
NM
36
8
mp-31022
null
Hf2Si4Ru3
{'functional': 'PBE', 'labels': ['Hf_pv', 'Si', 'Ru_pv'], 'pot_type': 'paw'}
{'Hf': 2.0, 'Si': 4.0, 'Ru': 3.0}
GGA
mp-31022
['mp-943288', 'mp-942231', 'mp-933023', 'mp-31022', 'mp-1144740', 'mp-1400101', 'mp-1736740', 'mp-1869729']
0.000201
{'Hf': 8.0, 'Si': 16.0, 'Ru': 12.0}
537.283
[]
NM
false
15
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000001
0.000201
0
0.000806
MP
data/source/MP/cleaned/cifs/MP-mp-31022.cif
false
null
data/final/MP/graphs/Hf2Ru3Si4-MP-mp-31022.json
0
true
2/m
0
0
3
0
0
0
0
0
1
0
0
1
false
Ce1Pt3Si1
1
0
1
true
Ce1Pt3Si1
Ce1Pt3Si1
0.669222
Heavy_fermion
true
Ce20Pt60Si20
Ce-Pt-Si
3
Supercon
Ce1Pt3Si1
MP-mp-1207119
Ce1Si1Pt3
Ce-Pt-Si
Ce20Pt60Si20
P 4 m m
tetragonal
4.067884
4.067884
5.552623
data/final/MP/cifs/Ce1Pt3Si1-MP-mp-1207119.cif
data/source/MP/raw/cifs/mp-1207119.cif
mp-1207119
0
null
2019-01-12 10:17:34.047000
13.616649
null
null
null
0
7.991878
520
-34.846669
-6.969334
{'tags': ['CePt3Si', 'CePt3B']}
-34.846669
-6.969334
-1.040909
[]
false
[]
true
2021-05-12 11:00:19.396000
NM
5
2
mp-1207119
null
CeSiPt3
{'functional': 'PBE', 'labels': ['Ce', 'Si', 'Pt'], 'pot_type': 'paw'}
{'Ce': 1.0, 'Si': 1.0, 'Pt': 3.0}
GGA
mp-1207119
['mp-1207119', 'mp-1923489']
0.009918
{'Ce': 1.0, 'Si': 1.0, 'Pt': 3.0}
91.88303
[]
NM
false
99
0
[0.0, 0.0, 0.0, 0.0, 0.0]
0.000108
0.009918
0
0.009918
MP
data/source/MP/cleaned/cifs/MP-mp-1207119.cif
false
null
data/final/MP/graphs/Ce1Pt3Si1-MP-mp-1207119.json
0
true
4mm
0
0
0
0
5
0
0
1
0
0
0
1
false
Nd0.2Ru2Th0.8
3
0.133333
2
false
Nd0.4Ru4Th1.6
Ru4Th2
4.55
Other
true
Nd6.667Ru66.667Th26.667
Nd-Ru-Th
3
Supercon
Th0.8Nd0.2Ru2
MP-mp-574438
Th2Ru4
Ru-Th
Ru66.667Th33.333
F d -3 m
cubic
5.433971
5.433971
5.433971
data/final/MP/cifs/Nd0.2Ru2Th0.8-MP-mp-574438-synth_doped.cif
data/source/MP/raw/cifs/mp-574438.cif
mp-574438
0
null
2014-02-28 05:45:15
12.708958
10.17188/1276579
@misc{osti_1276579, author = "Persson, Kristin", title = "Materials Data on ThRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1276579", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-918592'}}
0.038487
8.285897
520
-53.838971
-8.973162
{'tags': ['Ruthenium thorium (2/1)', 'Thorium ruthenium (1/2)']}
-53.838971
-8.973162
-0.318949
['xas', 'elasticity', 'bandstructure']
true
[650730, 150740, 106002, 650723, 650729, 650731, 106003]
true
2021-05-12 10:56:27.046000
NM
6
7
mp-574438
null
ThRu2
{'functional': 'PBE', 'labels': ['Th', 'Ru_pv'], 'pot_type': 'paw'}
{'Th': 1.0, 'Ru': 2.0}
GGA
mp-574438
['mp-919588', 'mp-905408', 'mp-918592', 'mp-574438', 'mp-1439663', 'mp-1802924', 'mp-1592175']
0.000575
{'Th': 2.0, 'Ru': 4.0}
113.4585
[]
NM
false
166
0
[0.0, 0.0, 0.0, 0.0, 0.0, -0.0]
0.00001
0.000575
0
0.001151
MP
data/source/MP/cleaned/cifs/MP-mp-574438.cif
true
null
data/final/MP/graphs/Nd0.2Ru2Th0.8-MP-mp-574438-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Cu1.2Rh1.8S4
3
0.057143
2
false
Cu2.4Rh3.6S8
Cu2Rh4S8
5.08
Other
true
Cu17.143Rh25.714S57.143
Cu-Rh-S
3
Supercon
Cu1.2Rh1.8S4
MP-mp-15613
Cu2Rh4S8
Cu-Rh-S
Cu14.286Rh28.571S57.143
F d -3 m
cubic
6.987438
6.987438
6.987438
data/final/MP/cifs/Cu1.2Rh1.8S4-MP-mp-15613-synth_doped.cif
data/source/MP/raw/cifs/mp-15613.cif
mp-15613
0
null
2011-06-05 06:28:04
5.474004
10.17188/1191271
@misc{osti_1191271, author = "Persson, Kristin", title = "Materials Data on Cu(RhS2)2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1191271", place = "United States", year = "2015", month = "3", note = "An optional note" }
{'GGA': {'task_id': 'mp-1676515'}}
0
5.288849
520
-76.758795
-5.482771
{'tags': ['Copper rhodium sulfide (1/2/4)', 'Copper dirhodium sulfide', 'Cuprorhodsite']}
-76.758795
-5.482771
-0.716825
['xas', 'bandstructure']
true
[628767, 41900]
true
2021-05-12 10:56:53.126000
NM
14
8
mp-15613
null
Cu(RhS2)2
{'functional': 'PBE', 'labels': ['Cu_pv', 'Rh_pv', 'S'], 'pot_type': 'paw'}
{'Cu': 1.0, 'Rh': 2.0, 'S': 4.0}
GGA
mp-15613
['mp-920968', 'mp-942816', 'mp-942447', 'mp-15613', 'mp-1475540', 'mp-1676515', 'mp-1774816', 'mp-1603317']
0.008336
{'Cu': 2.0, 'Rh': 4.0, 'S': 8.0}
241.234245
[]
NM
false
227
0
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.000069
0.008336
0
0.016672
MP
data/source/MP/cleaned/cifs/MP-mp-15613.cif
true
null
data/final/MP/graphs/Cu1.2Rh1.8S4-MP-mp-15613-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
H3.63Th1
3
0.068035
0.826223
true
H3Th0.826
H3Th1
8.35
Other
true
H78.402Th21.598
H-Th
2
Supercon
H3.63Th1
MP-mp-861653
Th1H3
H-Th
H75Th25
I 4/m m m
tetragonal
3.526436
3.526436
4.128162
data/final/MP/cifs/H3.63Th1-MP-mp-861653-synth_doped.cif
data/source/MP/raw/cifs/mp-861653.cif
mp-861653
0
null
2014-08-22 13:34:37
9.540443
10.17188/1309247
@misc{osti_1309247, author = "Persson, Kristin", title = "Materials Data on ThH3 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1309247", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1766008'}}
0.049082
7.122476
520
-19.260845
-4.815211
{'tags': []}
-19.260845
-4.815211
-0.551452
['bandstructure', 'elasticity']
true
[]
true
2021-05-12 10:56:31.128000
NM
4
11
mp-861653
null
ThH3
{'functional': 'PBE', 'labels': ['Th', 'H'], 'pot_type': 'paw'}
{'Th': 1.0, 'H': 3.0}
GGA
mp-861653
['mp-861653', 'mp-1002788', 'mp-1004363', 'mp-1049481', 'mp-1049496', 'mp-1417433', 'mp-1766008', 'mp-1790587', 'mp-1010066', 'mp-1611510', 'mp-1049488']
0.001335
{'Th': 1.0, 'H': 3.0}
40.913135
[]
NM
false
139
0
[0, 0, 0, 0]
0.000033
0.001335
0
0.001335
MP
data/source/MP/cleaned/cifs/MP-mp-861653.cif
true
null
data/final/MP/graphs/H3.63Th1-MP-mp-861653-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Gd0.064La0.936Sn3
2
0.032
1
true
Gd0.064La0.936Sn3
La1Sn3
3.76
Other
true
Gd1.6La23.4Sn75
Gd-La-Sn
3
Supercon
La0.936Gd0.064Sn3
MP-mp-633
La1Sn3
La-Sn
La25Sn75
P m -3 m
cubic
4.820061
4.820061
4.820061
data/final/MP/cifs/Gd0.064La0.936Sn3-MP-mp-633-synth_doped.cif
data/source/MP/raw/cifs/mp-633.cif
mp-633
0
null
2011-05-13 04:30:54
7.340537
10.17188/1279358
@misc{osti_1279358, author = "Persson, Kristin", title = "Materials Data on LaSn3 (SG:221) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1279358", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA': {'task_id': 'mp-1688008'}}
0
8.68748
520
-19.264824
-4.816206
{'tags': ['Lanthanum stannide (1/3)', 'Lanthanum tin (1/3)']}
-19.264824
-4.816206
-0.575025
['xas', 'bandstructure']
true
[641991, 104721, 641986, 261870, 104720, 151359, 642000, 641998, 191074]
true
2021-05-12 10:57:30.779000
NM
4
12
mp-633
null
LaSn3
{'functional': 'PBE', 'labels': ['La', 'Sn_d'], 'pot_type': 'paw'}
{'La': 1.0, 'Sn': 3.0}
GGA
mp-633
['mp-991111', 'mp-993073', 'mp-633', 'mp-1066557', 'mp-1066573', 'mp-1066594', 'mp-1442023', 'mp-1688008', 'mp-1787436', 'mp-994393', 'mp-1590336', 'mp-1066601']
0.005556
{'La': 1.0, 'Sn': 3.0}
111.98442
[]
NM
false
221
0
[0, 0, 0, 0]
0.00005
0.005556
0
0.005556
MP
data/source/MP/cleaned/cifs/MP-mp-633.cif
true
null
data/final/MP/graphs/Gd0.064La0.936Sn3-MP-mp-633-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
1
0
0
0
1
false
Ce0.95La0.05Ru2
2
0.033333
2
false
Ce1.9La0.1Ru4
Ce2Ru4
7.181
Heavy_fermion
true
Ce31.667La1.667Ru66.667
Ce-La-Ru
3
Supercon
La0.05Ce0.95Ru2
MP-mp-607
Ce2Ru4
Ce-Ru
Ce33.333Ru66.667
F d -3 m
cubic
5.359031
5.359031
5.359031
data/final/MP/cifs/Ce0.95La0.05Ru2-MP-mp-607-synth_doped.cif
data/source/MP/raw/cifs/mp-607.cif
mp-607
0
null
2011-05-13 22:34:26
10.44447
10.17188/1277529
@misc{osti_1277529, author = "Persson, Kristin", title = "Materials Data on CeRu2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1277529", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1686879'}}
0
8.614192
520
-50.664136
-8.444023
{'tags': ['Cerium ruthenium (1/2)', 'Cerium ruthenium hydride (1/2/4)']}
-50.664136
-8.444023
-0.2834
['xas', 'elasticity', 'bandstructure']
true
[621326, 656077, 621978, 621973, 621980, 621984, 102277, 621972, 621976, 621979, 604113, 621977, 621982, 621983, 102276, 656078]
true
2021-05-12 10:56:27.046000
NM
6
14
mp-607
null
CeRu2
{'functional': 'PBE', 'labels': ['Ce', 'Ru_pv'], 'pot_type': 'paw'}
{'Ce': 1.0, 'Ru': 2.0}
GGA
mp-607
['mp-928203', 'mp-912221', 'mp-928809', 'mp-607', 'mp-1071462', 'mp-1071593', 'mp-1071613', 'mp-1077792', 'mp-1440763', 'mp-1686879', 'mp-1803198', 'mp-1591928', 'mp-1591642', 'mp-1071635']
0.00001
{'Ce': 2.0, 'Ru': 4.0}
108.828779
[]
NM
false
227
0
[0, 0, 0, 0, 0, 0]
0
0.00001
0
0.00002
MP
data/source/MP/cleaned/cifs/MP-mp-607.cif
true
null
data/final/MP/graphs/Ce0.95La0.05Ru2-MP-mp-607-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Ba0.85K0.15Sb2Ti2O1
2
0.05
1
true
Ba0.85K0.15Sb2Ti2O1
Ba1Sb2Ti2O1
5.86
Oxide
true
Ba14.167K2.5Sb33.333Ti33.333O16.666666666666668
Ba-K-Sb-Ti-O
5
Supercon
Ba0.85K0.15Ti2Sb2O1
MP-mp-1070806
Ba1Ti2Sb2O1
Ba-Sb-Ti-O
Ba16.667Sb33.333Ti33.333O16.666666666666668
P 4/m m m
tetragonal
4.113474
4.113474
8.312382
data/final/MP/cifs/Ba0.85K0.15Sb2Ti2O1-MP-mp-1070806-synth_doped.cif
data/source/MP/raw/cifs/mp-1070806.cif
mp-1070806
0
null
2018-03-22 04:02:04
5.815449
null
null
{'GGA': {'task_id': 'mp-1702174'}}
0
5.897515
520
-39.149326
-6.524888
{'tags': []}
-39.149326
-6.524888
-1.550735
['bandstructure']
true
[430061, 237789, 430060]
true
2021-05-12 10:58:14.654000
NM
6
16
mp-1070806
oxide
BaTi2Sb2O
{'functional': 'PBE', 'labels': ['Ba_sv', 'Ti_pv', 'Sb', 'O'], 'pot_type': 'paw'}
{'Ba': 1.0, 'Ti': 2.0, 'Sb': 2.0, 'O': 1.0}
GGA
mp-1070806
['mp-1071055', 'mp-1071068', 'mp-1071083', 'mp-1071088', 'mp-1070806', 'mp-1071124', 'mp-1070846', 'mp-1070900', 'mp-1071137', 'mp-1423542', 'mp-1702174', 'mp-1785425', 'mp-1588663', 'mp-1070899', 'mp-1071129', 'mp-1071119']
0.001055
{'Ba': 1.0, 'Ti': 2.0, 'Sb': 2.0, 'O': 1.0}
140.651059
[]
NM
false
123
0
[0, 0, 0, 0, 0, 0]
0.000008
0.001055
0
0.001055
MP
data/source/MP/cleaned/cifs/MP-mp-1070806.cif
true
null
data/final/MP/graphs/Ba0.85K0.15Sb2Ti2O1-MP-mp-1070806-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
B1.88C0.12Mg1
3
0.08
1
true
B1.88C0.12Mg1
B2Mg1
32.9
Other
true
B62.667C4Mg33.333
B-C-Mg
3
Supercon
Mg1B1.88C0.12
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/B1.88C0.12Mg1-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/B1.88C0.12Mg1-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
B4Nd1Ru4
1
0
4
false
B16Nd4Ru16
B16Nd4Ru16
0
Other
true
B44.444Nd11.111Ru44.444
B-Nd-Ru
3
Supercon
Nd1Ru4B4
MP-mp-1198170
Nd4B16Ru16
B-Nd-Ru
B44.444Nd11.111Ru44.444
I 41/a c d
tetragonal
7.5667
7.5667
9.266274
data/final/MP/cifs/B4Nd1Ru4-MP-mp-1198170.cif
data/source/MP/raw/cifs/mp-1198170.cif
mp-1198170
0
null
2019-01-12 03:00:19.181000
9.074237
null
null
{'GGA': {'task_id': 'mp-1751362'}}
0
6.90611
520
-290.583836
-8.071773
{'tags': ['Neodymium ruthenium boride (1/4/4)']}
-290.583836
-8.071773
-0.45141
['bandstructure']
true
[614967, 421310]
true
2021-05-12 10:58:37.524000
NM
36
6
mp-1198170
null
Nd(BRu)4
{'functional': 'PBE', 'labels': ['Nd_3', 'B', 'Ru_pv'], 'pot_type': 'paw'}
{'Nd': 1.0, 'B': 4.0, 'Ru': 4.0}
GGA
mp-1198170
['mp-1198170', 'mp-1198952', 'mp-1444137', 'mp-1751362', 'mp-1820483', 'mp-1622934']
0.001266
{'Nd': 4.0, 'B': 16.0, 'Ru': 16.0}
433.160655
[]
NM
false
142
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000012
0.001266
0
0.005062
MP
data/source/MP/cleaned/cifs/MP-mp-1198170.cif
false
null
data/final/MP/graphs/B4Nd1Ru4-MP-mp-1198170.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Li1.1Ti1.9O4
2
0.028571
2
false
Li2.2Ti3.8O8
Li2Ti4O8
10.05
Oxide
true
Li15.714Ti27.143O57.142857142857146
Li-Ti-O
3
Supercon
Li1.1Ti1.9O4
MP-mp-5670
Li2Ti4O8
Li-Ti-O
Li14.286Ti28.571O57.142857142857146
F d -3 m
cubic
5.986032
5.986032
5.986032
data/final/MP/cifs/Li1.1Ti1.9O4-MP-mp-5670-synth_doped.cif
data/source/MP/raw/cifs/mp-5670.cif
mp-5670
0
null
2011-05-14 11:10:22
3.649565
10.17188/1273637
@misc{osti_1273637, author = "Persson, Kristin", title = "Materials Data on LiTi2O4 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1273637", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1699404'}}
0
5.031168
520
-114.934447
-8.209603
{'tags': ['Lithium titanium oxide (1/2/4)', 'Lithium titanium(III) titanium(IV) oxide', 'Lithium titanium(III) titanium oxide', 'Lithium titanium titanium(III) oxide', 'Lithium titano(III)titanate', 'Spinel-(Li,Ti)']}
-114.934447
-8.209603
-3.24621
['bandstructure', 'elasticity']
true
[72859, 78482, 154982, 81329, 15789, 48127]
true
2021-05-12 10:56:22.739000
NM
14
7
mp-5670
oxide
LiTi2O4
{'functional': 'PBE', 'labels': ['Li_sv', 'Ti_pv', 'O'], 'pot_type': 'paw'}
{'Li': 1.0, 'Ti': 2.0, 'O': 4.0}
GGA
mp-5670
['mp-923613', 'mp-922835', 'mp-908534', 'mp-5670', 'mp-1418091', 'mp-1699404', 'mp-1787951']
0.052108
{'Li': 2.0, 'Ti': 4.0, 'O': 8.0}
151.670864
[]
NM
false
227
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000687
0.052108
0
0.104216
MP
data/source/MP/cleaned/cifs/MP-mp-5670.cif
true
null
data/final/MP/graphs/Li1.1Ti1.9O4-MP-mp-5670-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
C1Pb1Ti2
1
0
2
false
C2Pb2Ti4
C2Pb2Ti4
0
Other
true
C25Pb25Ti50
C-Pb-Ti
3
Supercon
C1Pb1Ti2
MP-mp-20661
Ti4Pb2C2
C-Pb-Ti
C25Pb25Ti50
P 63/m m c
hexagonal
3.226602
3.226603
14.060364
data/final/MP/cifs/C1Pb1Ti2-MP-mp-20661.cif
data/source/MP/raw/cifs/mp-20661.cif
mp-20661
0
null
2014-12-22 15:50:36
8.250785
10.17188/1195790
@misc{osti_1195790, author = "Persson, Kristin", title = "Materials Data on Ti2PbC (SG:194) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1195790", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1701863'}}
0
8.066973
520
-62.009611
-7.751201
{'tags': ['Titanium lead carbide (2/1/1)']}
-62.009611
-7.751201
-0.568598
['xas', 'elasticity', 'bandstructure']
true
[42926]
true
2021-05-12 10:56:14.760000
NM
8
8
mp-20661
null
Ti2PbC
{'functional': 'PBE', 'labels': ['Ti_pv', 'Pb_d', 'C'], 'pot_type': 'paw'}
{'Ti': 2.0, 'Pb': 1.0, 'C': 1.0}
GGA
mp-20661
['mp-909903', 'mp-925463', 'mp-20661', 'mp-1422083', 'mp-1701863', 'mp-1790408', 'mp-925873', 'mp-1587924']
0.002707
{'Ti': 4.0, 'Pb': 2.0, 'C': 2.0}
126.77047
[]
NM
false
194
0
[0, 0, 0, 0, 0, 0, 0, 0]
0.000043
0.002707
0
0.005415
MP
data/source/MP/cleaned/cifs/MP-mp-20661.cif
false
null
data/final/MP/graphs/C1Pb1Ti2-MP-mp-20661.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Pb0.986Te1Tl0.014
2
0.014
1
true
Pb0.986Te1Tl0.014
Pb1Te1
1.38
Other
true
Pb49.3Te50Tl0.7
Pb-Te-Tl
3
Supercon
Pb0.986Tl0.014Te1
MP-mp-19717
Te1Pb1
Pb-Te
Pb50Te50
F m -3 m
cubic
4.642633
4.642633
4.642633
data/final/MP/cifs/Pb0.986Te1Tl0.014-MP-mp-19717-synth_doped.cif
data/source/MP/raw/cifs/mp-19717.cif
mp-19717
1.0582
null
2013-09-21 09:56:54
7.856997
10.17188/1194927
@misc{osti_1194927, author = "Persson, Kristin", title = "Materials Data on TePb (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1194927", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1686920'}}
0
4.973521
520
-7.667439
-3.83372
{'tags': ['Altaite', 'Lead telluride (1/1)', 'High pressure experimental phase', 'Lead telluride']}
-7.667439
-3.83372
-0.616746
['eos', 'xas', 'bandstructure', 'diel', 'phonons', 'elasticity']
true
[194220, 648583, 648588, 648607, 63099, 648584, 648590, 604178, 648595, 96500, 648608, 648596, 648597, 182660, 648599, 648593, 648603, 96504, 648591, 648586, 96506, 600843, 600522, 648614, 182662, 648606, 186788, 96505, 153711, 648581, 648605, 648587, 248494, 648585, 190437, 648600, 648617, 602956, 38295, 648589, 648615, 63098, 648592, 290707, 648612, 648594, 182661, 648616, 248495, 648613]
true
2021-05-12 10:56:14.760000
NM
2
34
mp-19717
null
TePb
{'functional': 'PBE', 'labels': ['Te', 'Pb_d'], 'pot_type': 'paw'}
{'Te': 1.0, 'Pb': 1.0}
GGA
mp-19717
['mp-658057', 'mp-655294', 'mp-656827', 'mp-19717', 'mp-1056883', 'mp-1056867', 'mp-1056875', 'mp-1059285', 'mp-1059296', 'mp-1059300', 'mp-1059866', 'mp-1059872', 'mp-1059851', 'mp-1060231', 'mp-1060244', 'mp-1060254', 'mp-1061267', 'mp-1061381', 'mp-1061396', 'mp-1061412', 'mp-1061239', 'mp-1061250', 'mp-1142129', 'mp-1440755', 'mp-1686920', 'mp-1801248', 'mp-1594316', 'mp-1595339', 'mp-1059310', 'mp-1060260', 'mp-1061273', 'mp-1061416', 'mp-1056891', 'mp-1059878']
0.001484
{'Te': 1.0, 'Pb': 1.0}
70.758392
[]
NM
false
225
0
[0, 0]
0.000021
0.001484
0
0.001484
MP
data/source/MP/cleaned/cifs/MP-mp-19717.cif
true
null
data/final/MP/graphs/Pb0.986Te1Tl0.014-MP-mp-19717-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Ir0.8Rh0.2
3
0.1
4
false
Ir3.2Rh0.8
Ir3Rh1
0.03
Other
true
Ir80Rh20
Ir-Rh
2
Supercon
Ir0.8Rh0.2
MP-mp-1184771
Ir3Rh1
Ir-Rh
Ir75Rh25
P m -3 m
cubic
3.869173
3.869173
3.869173
data/final/MP/cifs/Ir0.8Rh0.2-MP-mp-1184771-synth_doped.cif
data/source/MP/raw/cifs/mp-1184771.cif
mp-1184771
0
null
2019-01-11 13:02:54.339000
19.481403
null
null
{'GGA': {'task_id': 'mp-1733856'}}
0.009459
9.119651
520
-33.925887
-8.481472
{'tags': []}
-33.925887
-8.481472
-0.011572
['bandstructure']
true
[]
true
2021-05-12 10:58:27.755000
NM
4
5
mp-1184771
null
Ir3Rh
{'functional': 'PBE', 'labels': ['Ir', 'Rh_pv'], 'pot_type': 'paw'}
{'Ir': 3.0, 'Rh': 1.0}
GGA
mp-1184771
['mp-1184771', 'mp-1415898', 'mp-1733856', 'mp-1795000', 'mp-1618109']
0.000701
{'Ir': 3.0, 'Rh': 1.0}
57.923453
[]
NM
false
221
0
[0, 0, 0, 0]
0.000012
0.000701
0
0.000701
MP
data/source/MP/cleaned/cifs/MP-mp-1184771.cif
true
null
data/final/MP/graphs/Ir0.8Rh0.2-MP-mp-1184771-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
1
0
0
0
1
false
Ge3Pt1Sr1
1
0
1
true
Ge3Pt1Sr1
Ge3Pt1Sr1
1
Other
true
Ge60Pt20Sr20
Ge-Pt-Sr
3
Supercon
Sr1Pt1Ge3
MP-mp-1068239
Sr1Ge3Pt1
Ge-Pt-Sr
Ge60Pt20Sr20
I 4 m m
tetragonal
4.52679
4.52679
6.089297
data/final/MP/cifs/Ge3Pt1Sr1-MP-mp-1068239.cif
data/source/MP/raw/cifs/mp-1068239.cif
mp-1068239
0
null
2018-03-21 22:42:23
7.831418
null
null
{'GGA': {'task_id': 'mp-1704974'}}
0
4.36569
520
-24.736331
-4.947266
{'tags': ['Strontium platinum germanide (1/1/3)']}
-24.736331
-4.947266
-0.621369
['bandstructure']
true
[168863]
true
2021-05-12 10:58:14.654000
NM
5
8
mp-1068239
null
SrGe3Pt
{'functional': 'PBE', 'labels': ['Sr_sv', 'Ge_d', 'Pt'], 'pot_type': 'paw'}
{'Sr': 1.0, 'Ge': 3.0, 'Pt': 1.0}
GGA
mp-1068239
['mp-1068355', 'mp-1068239', 'mp-1068295', 'mp-1428559', 'mp-1704974', 'mp-1924808', 'mp-1587710', 'mp-1068345']
0.000119
{'Sr': 1.0, 'Ge': 3.0, 'Pt': 1.0}
106.150086
[]
NM
false
107
0
[0, 0, 0, 0, 0]
0.000001
0.000119
0
0.000119
MP
data/source/MP/cleaned/cifs/MP-mp-1068239.cif
false
null
data/final/MP/graphs/Ge3Pt1Sr1-MP-mp-1068239.json
0
true
4mm
0
0
0
0
5
0
0
0
0
1
0
1
false
B4Lu0.75Rh4Th0.25
3
0.055556
2
false
B8Lu1.5Rh8Th0.5
B8Lu2Rh8
11.93
Other
true
B44.444Lu8.333Rh44.444Th2.778
B-Lu-Rh-Th
4
Supercon
Lu0.75Th0.25Rh4B4
MP-mp-1188110
Lu2B8Rh8
B-Lu-Rh
B44.444Lu11.111Rh44.444
P 42/n m c
tetragonal
5.325657
5.325657
7.420215
data/final/MP/cifs/B4Lu0.75Rh4Th0.25-MP-mp-1188110-synth_doped.cif
data/source/MP/raw/cifs/mp-1188110.cif
mp-1188110
0
null
2019-01-11 19:11:41.748000
9.938976
null
null
{'GGA': {'task_id': 'mp-1669462'}}
0.022432
6.832217
520
-131.704992
-7.316944
{'tags': ['Lutetium rhodium boride (1/4/4)']}
-131.704992
-7.316944
-0.572972
['bandstructure']
true
[601519, 614706]
true
2021-05-12 10:58:31.620000
NM
18
6
mp-1188110
null
Lu(BRh)4
{'functional': 'PBE', 'labels': ['Lu_3', 'B', 'Rh_pv'], 'pot_type': 'paw'}
{'Lu': 1.0, 'B': 4.0, 'Rh': 4.0}
GGA
mp-1188110
['mp-1188110', 'mp-1188735', 'mp-1504954', 'mp-1669462', 'mp-1830476', 'mp-1597780']
0.000827
{'Lu': 2.0, 'B': 8.0, 'Rh': 8.0}
210.456757
[]
NM
false
137
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000008
0.000827
0
0.001654
MP
data/source/MP/cleaned/cifs/MP-mp-1188110.cif
true
null
data/final/MP/graphs/B4Lu0.75Rh4Th0.25-MP-mp-1188110-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
N0.97Sc1
2
0.015228
1
true
N0.97Sc1
N1Sc1
0
Other
true
N49.239Sc50.761
N-Sc
2
Supercon
N0.97Sc1
MP-mp-2857
Sc1N1
N-Sc
N50Sc50
F m -3 m
cubic
3.194928
3.194928
3.194928
data/final/MP/cifs/N0.97Sc1-MP-mp-2857-synth_doped.cif
data/source/MP/raw/cifs/mp-2857.cif
mp-2857
0.325
null
2011-05-12 17:49:06
4.245782
10.17188/1202670
@misc{osti_1202670, author = "Persson, Kristin", title = "Materials Data on ScN (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1202670", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1688369'}}
0
5.464105
520
-18.494454
-9.247227
{'tags': ['Scandium nitride', 'Scandium nitride - B1 (LP)', 'Scandium nitride - B1(NP)', 'Scandium nitride (1/1)']}
-18.494454
-9.247227
-2.093245
['xas', 'elasticity', 'bandstructure']
true
[290470, 236800, 236799, 290709, 644668, 180829, 155049, 644666, 26948, 644667, 157501]
true
2021-05-12 10:56:18.721000
NM
2
25
mp-2857
null
ScN
{'functional': 'PBE', 'labels': ['Sc_sv', 'N'], 'pot_type': 'paw'}
{'Sc': 1.0, 'N': 1.0}
GGA
mp-2857
['mp-905831', 'mp-918802', 'mp-919788', 'mp-2857', 'mp-1057143', 'mp-1057113', 'mp-1057124', 'mp-1057375', 'mp-1057403', 'mp-1057387', 'mp-1057969', 'mp-1057923', 'mp-1057941', 'mp-1058953', 'mp-1058990', 'mp-1058937', 'mp-1440773', 'mp-1688369', 'mp-1793214', 'mp-1595747', 'mp-1587388', 'mp-1058981', 'mp-1057960', 'mp-1057406', 'mp-1057140']
0.0001
{'Sc': 1.0, 'N': 1.0}
23.060466
[]
NM
false
225
0
[0, 0]
0.000004
0.0001
0
0.0001
MP
data/source/MP/cleaned/cifs/MP-mp-2857.cif
true
null
data/final/MP/graphs/N0.97Sc1-MP-mp-2857-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Bi1Er1Pd1
1
0
1
true
Bi1Er1Pd1
Bi1Er1Pd1
1.24
Other
true
Bi33.333Er33.333Pd33.333
Bi-Er-Pd
3
Supercon
Er1Pd1Bi1
MP-mp-1206953
Er1Bi1Pd1
Bi-Er-Pd
Bi33.333Er33.333Pd33.333
F -4 3 m
cubic
4.733632
4.733632
4.733632
data/final/MP/cifs/Bi1Er1Pd1-MP-mp-1206953.cif
data/source/MP/raw/cifs/mp-1206953.cif
mp-1206953
0
null
2019-01-12 10:09:37.533000
10.686156
null
null
{'GGA': {'task_id': 'mp-1765996'}}
0
5.473264
520
-16.410082
-5.470027
{'tags': ['MgAgAs', 'ErPdBi']}
-16.410082
-5.470027
-0.924149
['bandstructure']
true
[]
true
2021-05-12 10:58:39.488000
NM
3
5
mp-1206953
null
ErBiPd
{'functional': 'PBE', 'labels': ['Er_3', 'Bi', 'Pd'], 'pot_type': 'paw'}
{'Er': 1.0, 'Bi': 1.0, 'Pd': 1.0}
GGA
mp-1206953
['mp-1206953', 'mp-1418391', 'mp-1765996', 'mp-1801263', 'mp-1611095']
0.000906
{'Er': 1.0, 'Bi': 1.0, 'Pd': 1.0}
75.001227
[]
NM
false
216
0
[0, 0, 0]
0.000012
0.000906
0
0.000906
MP
data/source/MP/cleaned/cifs/MP-mp-1206953.cif
false
null
data/final/MP/graphs/Bi1Er1Pd1-MP-mp-1206953.json
0
true
-43m
5
0
0
0
0
0
0
0
0
0
1
1
false
Ge0.5Rh0.5
1
0
8
false
Ge4Rh4
Ge4Rh4
0.24
Other
true
Ge50Rh50
Ge-Rh
2
Supercon
Ge0.5Rh0.5
MP-mp-22239
Ge4Rh4
Ge-Rh
Ge50Rh50
P n m a
orthorhombic
3.282371
5.749233
6.567262
data/final/MP/cifs/Ge0.5Rh0.5-MP-mp-22239.cif
data/source/MP/raw/cifs/mp-22239.cif
mp-22239
0
null
2014-02-22 13:55:04
9.408424
10.17188/1197455
@misc{osti_1197455, author = "Persson, Kristin", title = "Materials Data on GeRh (SG:62) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1197455", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1698150'}}
0
5.552776
520
-52.310376
-6.538797
{'tags': ['Rhodium(VI) germanide', 'Germanium rhodium (1/1)']}
-52.310376
-6.538797
-0.545129
['xas', 'bandstructure']
true
[44861, 637675]
true
2021-05-12 10:56:59.077000
NM
8
8
mp-22239
null
GeRh
{'functional': 'PBE', 'labels': ['Ge_d', 'Rh_pv'], 'pot_type': 'paw'}
{'Ge': 1.0, 'Rh': 1.0}
GGA
mp-22239
['mp-921160', 'mp-942968', 'mp-942589', 'mp-22239', 'mp-1421767', 'mp-1698150', 'mp-1881991', 'mp-1595988']
0.000485
{'Ge': 4.0, 'Rh': 4.0}
123.931561
[]
NM
false
62
0
[0, 0, 0, 0, 0, 0, 0, 0]
0.000016
0.000485
0
0.00194
MP
data/source/MP/cleaned/cifs/MP-mp-22239.cif
false
null
data/final/MP/graphs/Ge0.5Rh0.5-MP-mp-22239.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
Be13Th0.009U0.991
2
0.001286
2
false
Be26Th0.018U1.982
Be26U2
0.66
Heavy_fermion
true
Be92.857Th0.064U7.079
Be-Th-U
3
Supercon
U0.9911Th0.0089Be13
MP-mp-1163
U2Be26
Be-U
Be92.857U7.143
F m -3 c
cubic
7.174676
7.174676
7.174676
data/final/MP/cifs/Be13Th0.009U0.991-MP-mp-1163-synth_doped.cif
data/source/MP/raw/cifs/mp-1163.cif
mp-1163
0
null
2011-05-15 13:39:09
4.516943
10.17188/1188115
@misc{osti_1188115, author = "Persson, Kristin", title = "Materials Data on UBe13 (SG:226) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1188115", place = "United States", year = "2015", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1676276'}}
0
5.60901
520
-121.44122
-4.337186
{'tags': ['Uranium beryllium (1/13)', 'Beryllium uranium (13/1)']}
-121.44122
-4.337186
-0.058345
['xas', 'bandstructure']
true
[616470, 58748, 616481, 58747, 58749, 659562, 107528, 600563, 58750, 616488, 58751]
true
2021-05-12 10:56:51.169000
NM
28
8
mp-1163
null
UBe13
{'functional': 'PBE', 'labels': ['U', 'Be_sv'], 'pot_type': 'paw'}
{'U': 1.0, 'Be': 13.0}
GGA
mp-1163
['mp-1163', 'mp-906858', 'mp-920459', 'mp-921486', 'mp-1381018', 'mp-1676276', 'mp-1775695', 'mp-1603627']
0.046057
{'U': 2.0, 'Be': 26.0}
261.151106
[]
NM
false
226
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000353
0.046057
0
0.092115
MP
data/source/MP/cleaned/cifs/MP-mp-1163.cif
true
null
data/final/MP/graphs/Be13Th0.009U0.991-MP-mp-1163-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
Re0.7W0.3
3
0.1
8
false
Re5.6W2.4
Re6W2
4.9
Other
true
Re70W30
Re-W
2
Supercon
Re0.7W0.3
MP-mp-974408
Re6W2
Re-W
Re75W25
P 63/m m c
hexagonal
4.551902
5.592164
5.592164
data/final/MP/cifs/Re0.7W0.3-MP-mp-974408-synth_doped.cif
data/source/MP/raw/cifs/mp-974408.cif
mp-974408
0
null
2015-09-16 23:30:04
20.001815
10.17188/1314483
@misc{osti_1314483, author = "Persson, Kristin", title = "Materials Data on Re3W (SG:194) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1314483", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1753563'}}
0.130423
7.034272
520
-99.540031
-12.442504
{'tags': []}
-99.540031
-12.442504
0.130423
['xas', 'bandstructure']
true
[]
true
2021-05-12 10:57:55.580000
NM
8
8
mp-974408
null
Re3W
{'functional': 'PBE', 'labels': ['Re_pv', 'W_pv'], 'pot_type': 'paw'}
{'Re': 3.0, 'W': 1.0}
GGA
mp-974408
['mp-974449', 'mp-974408', 'mp-974489', 'mp-1404689', 'mp-1753563', 'mp-1789838', 'mp-974542', 'mp-1618978']
0.000113
{'Re': 6.0, 'W': 2.0}
123.27736
[]
NM
false
194
0
[0, 0, 0, 0, 0, 0, 0, 0]
0.000002
0.000113
0
0.000226
MP
data/source/MP/cleaned/cifs/MP-mp-974408.cif
true
null
data/final/MP/graphs/Re0.7W0.3-MP-mp-974408-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
B2Co2La1
1
0
1
true
B2Co2La1
B2Co2La1
0
Other
true
B40Co40La20
B-Co-La
3
Supercon
La1Co2B2
MP-mp-2967
La1Co2B2
B-Co-La
B40Co40La20
I 4/m m m
tetragonal
3.601524
3.601524
5.719602
data/final/MP/cifs/B2Co2La1-MP-mp-2967.cif
data/source/MP/raw/cifs/mp-2967.cif
mp-2967
0
null
2011-05-12 22:17:57
6.95906
10.17188/1204151
@misc{osti_1204151, author = "Persson, Kristin", title = "Materials Data on La(CoB)2 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1204151", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1672975'}}
0
7.488787
520
-34.906073
-6.981215
{'tags': ['Lanthanum cobalt boride (1/2/2)', 'Cobalt lanthanum boride (2/1/2)']}
-34.906073
-6.981215
-0.478929
['xas', 'elasticity', 'bandstructure']
true
[55297, 181184, 182572, 181185, 423045, 41787, 613135, 182573]
true
2021-05-12 10:56:18.721000
NM
5
8
mp-2967
null
La(CoB)2
{'functional': 'PBE', 'labels': ['La', 'Co', 'B'], 'pot_type': 'paw'}
{'La': 1.0, 'Co': 2.0, 'B': 2.0}
GGA
mp-2967
['mp-1007012', 'mp-1000544', 'mp-2967', 'mp-1442119', 'mp-1672975', 'mp-1782552', 'mp-1011750', 'mp-1589504']
0.003647
{'La': 1.0, 'Co': 2.0, 'B': 2.0}
66.429072
[]
NM
false
139
0
[0.0, -0.0, -0.0, 0.0, 0.0]
0.000055
0.003647
0
0.003647
MP
data/source/MP/cleaned/cifs/MP-mp-2967.cif
false
null
data/final/MP/graphs/B2Co2La1-MP-mp-2967.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Ga0.6Si0.4V3
2
0.05
2
false
Ga1.2Si0.8V6
Ga1Si1V6
9.5
Other
true
Ga15Si10V75
Ga-Si-V
3
Supercon
V3Ga0.6Si0.4
MP-mp-1216440
V6Ga1Si1
Ga-Si-V
Ga12.5Si12.5V75
P m -3
cubic
4.747019
4.747019
4.747019
data/final/MP/cifs/Ga0.6Si0.4V3-MP-mp-1216440-synth_doped.cif
data/source/MP/raw/cifs/mp-1216440.cif
mp-1216440
0
null
2019-01-12 17:56:57.356000
6.263023
null
null
{'GGA': {'task_id': 'mp-1752355'}}
0.001212
6.464448
520
-65.495396
-8.186924
{'tags': []}
-65.495396
-8.186924
-0.308444
['bandstructure']
true
[]
true
2021-05-12 10:58:39.488000
FM
8
5
mp-1216440
null
V6GaSi
{'functional': 'PBE', 'labels': ['V_pv', 'Ga_d', 'Si'], 'pot_type': 'paw'}
{'V': 6.0, 'Ga': 1.0, 'Si': 1.0}
GGA
mp-1216440
['mp-1216440', 'mp-1444194', 'mp-1752355', 'mp-1875781', 'mp-1620045']
2.026844
{'V': 6.0, 'Ga': 1.0, 'Si': 1.0}
106.970225
[]
FM
true
47
1
[0.2, 0.3, 0.3, 0.2, 0.3, 0.3, 0.0, 0.0]
0.018948
2.026844
6
2.026844
MP
data/source/MP/cleaned/cifs/MP-mp-1216440.cif
true
null
data/final/MP/graphs/Ga0.6Si0.4V3-MP-mp-1216440-synth_doped.json
0
true
m-3
2
0
0
0
0
0
0
1
0
0
0
1
false
B4Ru4Yb1
1
0
4
false
B16Ru16Yb4
B16Ru16Yb4
0
Heavy_fermion
true
B44.444Ru44.444Yb11.111
B-Ru-Yb
3
Supercon
Yb1Ru4B4
MP-mp-1200533
Yb4B16Ru16
B-Ru-Yb
B44.444Ru44.444Yb11.111
I 41/a c d
tetragonal
7.410006
7.410006
9.234024
data/final/MP/cifs/B4Ru4Yb1-MP-mp-1200533.cif
data/source/MP/raw/cifs/mp-1200533.cif
mp-1200533
0
null
2019-01-12 04:55:21.446000
9.872915
null
null
{'GGA': {'task_id': 'mp-1735025'}}
0
6.553183
520
-276.663518
-7.685098
{'tags': ['Ytterbium ruthenium boride (1/4/4)']}
-276.663518
-7.685098
-0.423461
['bandstructure']
true
[615409]
true
2021-05-12 10:58:37.524000
NM
36
5
mp-1200533
null
Yb(BRu)4
{'functional': 'PBE', 'labels': ['Yb_2', 'B', 'Ru_pv'], 'pot_type': 'paw'}
{'Yb': 1.0, 'B': 4.0, 'Ru': 4.0}
GGA
mp-1200533
['mp-1200533', 'mp-1404069', 'mp-1735025', 'mp-1815213', 'mp-1622918']
0.000256
{'Yb': 4.0, 'B': 16.0, 'Ru': 16.0}
417.49403
[]
NM
false
142
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000002
0.000256
0
0.001023
MP
data/source/MP/cleaned/cifs/MP-mp-1200533.cif
false
null
data/final/MP/graphs/B4Ru4Yb1-MP-mp-1200533.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
S1Ti1
1
0
1
true
S1Ti1
S1Ti1
0
Other
true
S50Ti50
S-Ti
2
Supercon
S1Ti1
MP-mp-1018028
Ti1S1
S-Ti
S50Ti50
P -6 m 2
hexagonal
3.219077
3.273882
3.273881
data/final/MP/cifs/S1Ti1-MP-mp-1018028.cif
data/source/MP/raw/cifs/mp-1018028.cif
mp-1018028
0
null
2017-04-06 22:57:05
4.442034
10.17188/1350110
@article{osti_1350110, author = "Persson, Kristin", title = "Materials Data on TiS (SG:187) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1350110", place = "United States", year = "2017", month = "4" }
{'GGA': {'task_id': 'mp-1671827'}}
0
8.309589
520
-14.968608
-7.484304
{'tags': ['Titanium(II) sulfide']}
-14.968608
-7.484304
-1.719833
['bandstructure', 'elasticity']
true
[52193]
true
2021-05-12 10:56:08.727000
NM
2
13
mp-1018028
null
TiS
{'functional': 'PBE', 'labels': ['Ti_pv', 'S'], 'pot_type': 'paw'}
{'Ti': 1.0, 'S': 1.0}
GGA
mp-1018028
['mp-1018185', 'mp-1018322', 'mp-1018445', 'mp-1018028', 'mp-1058248', 'mp-1058222', 'mp-1058274', 'mp-1115474', 'mp-1439018', 'mp-1671827', 'mp-1781459', 'mp-1589995', 'mp-1058264']
0.000395
{'Ti': 1.0, 'S': 1.0}
29.880502
[]
NM
false
187
0
[0, 0]
0.000013
0.000395
0
0.000395
MP
data/source/MP/cleaned/cifs/MP-mp-1018028.cif
false
null
data/final/MP/graphs/S1Ti1-MP-mp-1018028.json
0
true
-62m
0
6
0
0
0
0
0
1
0
0
0
1
false
Ca0.113Cu1La1.887O4
2
0.032286
1
true
Ca0.113Cu1La1.887O4
Cu1La2O4
20.1
Cuprate
true
Ca1.614Cu14.286La26.957O57.142857142857146
Ca-Cu-La-O
4
Supercon
La1.887Ca0.1125Cu1O4
MP-mp-1077929
La2Cu1O4
Cu-La-O
Cu14.286La28.571O57.142857142857146
I 4/m m m
tetragonal
4.008632
4.008632
6.924232
data/final/MP/cifs/Ca0.113Cu1La1.887O4-MP-mp-1077929-synth_doped.cif
data/source/MP/raw/cifs/mp-1077929.cif
mp-1077929
0
null
2018-04-10 02:46:14
6.630535
null
null
{'GGA': {'task_id': 'mp-1699222'}}
0
6.192985
520
-52.30922
-7.472746
{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}
-52.30922
-7.472746
-3.042022
['bandstructure']
true
[180586, 261659, 261660, 421550]
true
2021-05-12 10:58:14.654000
NM
7
8
mp-1077929
oxide
La2CuO4
{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
GGA
mp-1077929
['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']
0.000313
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
101.51625
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0, 0]
0.000003
0.000313
0
0.000313
MP
data/source/MP/cleaned/cifs/MP-mp-1077929.cif
true
null
data/final/MP/graphs/Ca0.113Cu1La1.887O4-MP-mp-1077929-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
B2C1Cu0.1Ni1.9Y1
2
0.033333
1
true
B2C1Cu0.1Ni1.9Y1
B2C1Ni2Y1
13.75
Other
true
B33.333C16.667Cu1.667Ni31.667Y16.667
B-C-Cu-Ni-Y
5
Supercon
Y1Ni1.9Cu0.1B2C1
MP-mp-6576
Y1Ni2B2C1
B-C-Ni-Y
B33.333C16.667Ni33.333Y16.667
I 4/m m m
tetragonal
3.54879
3.54879
5.761441
data/final/MP/cifs/B2C1Cu0.1Ni1.9Y1-MP-mp-6576-synth_doped.cif
data/source/MP/raw/cifs/mp-6576.cif
mp-6576
0
null
2011-05-13 05:21:43
6.099731
10.17188/1281366
@misc{osti_1281366, author = "Persson, Kristin", title = "Materials Data on YNi2B2C (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1281366", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1688230'}}
0
6.81083
520
-43.677878
-7.279646
{'tags': []}
-43.677878
-7.279646
-0.510928
['xas', 'bandstructure']
true
[75816, 89142, 83231, 79574, 41549]
true
2021-05-12 10:57:32.679000
NM
6
8
mp-6576
null
YNi2B2C
{'functional': 'PBE', 'labels': ['Y_sv', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'}
{'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0}
GGA
mp-6576
['mp-6576', 'mp-1007054', 'mp-1000583', 'mp-1439516', 'mp-1688230', 'mp-1794280', 'mp-1011792', 'mp-1597064']
0.00066
{'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0}
65.315244
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0]
0.00001
0.00066
0
0.00066
MP
data/source/MP/cleaned/cifs/MP-mp-6576.cif
true
null
data/final/MP/graphs/B2C1Cu0.1Ni1.9Y1-MP-mp-6576-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
B2Mg0.99Ti0.01
2
0.006667
1
true
B2Mg0.99Ti0.01
B2Mg1
38.6
Other
true
B66.667Mg33Ti0.333
B-Mg-Ti
3
Supercon
Mg0.99Ti0.01B2
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/B2Mg0.99Ti0.01-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/B2Mg0.99Ti0.01-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Cu1La2O4.022
2
0.002685
0.994677
true
Cu0.995La1.989O4
Cu1La2O4
42
Cuprate
true
Cu14.241La28.482O57.27712902307035
Cu-La-O
3
Supercon
La2Cu1O4.022
MP-mp-1077929
La2Cu1O4
Cu-La-O
Cu14.286La28.571O57.142857142857146
I 4/m m m
tetragonal
4.008632
4.008632
6.924232
data/final/MP/cifs/Cu1La2O4.022-MP-mp-1077929-synth_doped.cif
data/source/MP/raw/cifs/mp-1077929.cif
mp-1077929
0
null
2018-04-10 02:46:14
6.630535
null
null
{'GGA': {'task_id': 'mp-1699222'}}
0
6.192985
520
-52.30922
-7.472746
{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}
-52.30922
-7.472746
-3.042022
['bandstructure']
true
[180586, 261659, 261660, 421550]
true
2021-05-12 10:58:14.654000
NM
7
8
mp-1077929
oxide
La2CuO4
{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
GGA
mp-1077929
['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']
0.000313
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
101.51625
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0, 0]
0.000003
0.000313
0
0.000313
MP
data/source/MP/cleaned/cifs/MP-mp-1077929.cif
true
null
data/final/MP/graphs/Cu1La2O4.022-MP-mp-1077929-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Al0.15B2Mg0.85
3
0.1
1
true
Al0.15B2Mg0.85
B2Mg1
31.5
Other
true
Al5B66.667Mg28.333
Al-B-Mg
3
Supercon
Mg0.85Al0.15B2
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/Al0.15B2Mg0.85-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/Al0.15B2Mg0.85-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Ba1Pb0.75Sb0.25O3
3
0.1
2
false
Ba2Pb1.5Sb0.5O6
Ba2Pb2O6
3.5
Oxide
true
Ba20Pb15Sb5O60
Ba-Pb-Sb-O
4
Supercon
Ba1Pb0.75Sb0.25O3
MP-mp-22230
Ba2Pb2O6
Ba-Pb-O
Ba20Pb20O60
I m m a
orthorhombic
6.133862
6.155867
6.155867
data/final/MP/cifs/Ba1Pb0.75Sb0.25O3-MP-mp-22230-synth_doped.cif
data/source/MP/raw/cifs/mp-22230.cif
mp-22230
0.2094
null
2014-02-21 02:34:22
7.878976
10.17188/1197446
@misc{osti_1197446, author = "Persson, Kristin", title = "Materials Data on BaPbO3 (SG:74) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1197446", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1677620'}}
0
2.992944
520
-57.917512
-5.791751
{'tags': ['Barium plumbate(IV)', 'Barium lead oxide', 'Barium plumbate', 'Barium lead(IV) oxide']}
-57.917512
-5.791751
-2.108851
['xas', 'bandstructure']
true
[252031, 94313, 154038, 245600, 51657, 94312, 245601, 78681, 154039, 15933, 67811, 245602]
true
2021-05-12 10:56:59.077000
NM
10
7
mp-22230
oxide
BaPbO3
{'functional': 'PBE', 'labels': ['Ba_sv', 'Pb_d', 'O'], 'pot_type': 'paw'}
{'Ba': 1.0, 'Pb': 1.0, 'O': 3.0}
GGA
mp-22230
['mp-547522', 'mp-22230', 'mp-1078282', 'mp-1437547', 'mp-1677620', 'mp-1828697', 'mp-1589590']
0.000057
{'Ba': 2.0, 'Pb': 2.0, 'O': 6.0}
165.453838
[]
NM
false
74
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000001
0.000057
0
0.000113
MP
data/source/MP/cleaned/cifs/MP-mp-22230.cif
true
null
data/final/MP/graphs/Ba1Pb0.75Sb0.25O3-MP-mp-22230-synth_doped.json
0
true
mmm
0
0
0
7
0
0
0
0
0
1
0
0.5
false
Ce1Ge0.06Pt3Si0.94
2
0.024
1
true
Ce1Ge0.06Pt3Si0.94
Ce1Pt3Si1
0.50525
Heavy_fermion
true
Ce20Ge1.2Pt60Si18.8
Ce-Ge-Pt-Si
4
Supercon
Ce1Pt3Si0.94Ge0.06
MP-mp-1207119
Ce1Si1Pt3
Ce-Pt-Si
Ce20Pt60Si20
P 4 m m
tetragonal
4.067884
4.067884
5.552623
data/final/MP/cifs/Ce1Ge0.06Pt3Si0.94-MP-mp-1207119-synth_doped.cif
data/source/MP/raw/cifs/mp-1207119.cif
mp-1207119
0
null
2019-01-12 10:17:34.047000
13.616649
null
null
null
0
7.991878
520
-34.846669
-6.969334
{'tags': ['CePt3Si', 'CePt3B']}
-34.846669
-6.969334
-1.040909
[]
false
[]
true
2021-05-12 11:00:19.396000
NM
5
2
mp-1207119
null
CeSiPt3
{'functional': 'PBE', 'labels': ['Ce', 'Si', 'Pt'], 'pot_type': 'paw'}
{'Ce': 1.0, 'Si': 1.0, 'Pt': 3.0}
GGA
mp-1207119
['mp-1207119', 'mp-1923489']
0.009918
{'Ce': 1.0, 'Si': 1.0, 'Pt': 3.0}
91.88303
[]
NM
false
99
0
[0.0, 0.0, 0.0, 0.0, 0.0]
0.000108
0.009918
0
0.009918
MP
data/source/MP/cleaned/cifs/MP-mp-1207119.cif
true
null
data/final/MP/graphs/Ce1Ge0.06Pt3Si0.94-MP-mp-1207119-synth_doped.json
0
true
4mm
0
0
0
0
5
0
0
1
0
0
0
1
false
Bi2Ca0.7Cu2I1Sr2Y0.3O8
3
0.0375
2
false
Bi4Ca1.4Cu4I2Sr4Y0.6O16
Bi4Ca2Cu4I2Sr4O16
79
Cuprate
true
Bi12.5Ca4.375Cu12.5I6.25Sr12.5Y1.875O50
Bi-Ca-Cu-I-Sr-Y-O
7
Supercon
Bi2Sr2Ca0.7Y0.3Cu2I1O8
MP-mp-1209124
Sr4Ca2Cu4Bi4I2O16
Bi-Ca-Cu-I-Sr-O
Bi12.5Ca6.25Cu12.5I6.25Sr12.5O50
P m n a
orthorhombic
5.21493
5.481615
19.120353
data/final/MP/cifs/Bi2Ca0.7Cu2I1Sr2Y0.3O8-MP-mp-1209124-synth_doped.cif
data/source/MP/raw/cifs/mp-1209124.cif
mp-1209124
0
null
2019-01-12 11:54:40.777000
6.168903
null
null
null
0.092595
3.559223
520
-175.928127
-5.497754
{'tags': ['Sr2CaCu2Bi2IO8']}
-175.928127
-5.497754
-1.960518
[]
false
[]
true
2021-05-12 11:00:21.818000
NM
32
3
mp-1209124
oxide
Sr2CaCu2Bi2IO8
{'functional': 'PBE', 'labels': ['Sr_sv', 'Ca_sv', 'Cu_pv', 'Bi', 'I', 'O'], 'pot_type': 'paw'}
{'Sr': 2.0, 'Ca': 1.0, 'Cu': 2.0, 'Bi': 2.0, 'I': 1.0, 'O': 8.0}
GGA
mp-1209124
['mp-1209124', 'mp-1361882', 'mp-1929533']
0.311952
{'Sr': 4.0, 'Ca': 2.0, 'Cu': 4.0, 'Bi': 4.0, 'I': 2.0, 'O': 16.0}
546.578971
[]
NM
false
53
0
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.001141
0.311952
0
0.623905
MP
data/source/MP/cleaned/cifs/MP-mp-1209124.cif
true
null
data/final/MP/graphs/Bi2Ca0.7Cu2I1Sr2Y0.3O8-MP-mp-1209124-synth_doped.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
Pt1Th1
1
0
2
false
Pt2Th2
Pt2Th2
0.44
Other
true
Pt50Th50
Pt-Th
2
Supercon
Pt1Th1
MP-mp-12754
Th2Pt2
Pt-Th
Pt50Th50
C m c m
orthorhombic
3.933814
4.483058
5.973476
data/final/MP/cifs/Pt1Th1-MP-mp-12754.cif
data/source/MP/raw/cifs/mp-12754.cif
mp-12754
0
null
2011-05-28 02:33:37
14.260536
10.17188/1189166
@misc{osti_1189166, author = "Persson, Kristin", title = "Materials Data on ThPt (SG:63) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1189166", place = "United States", year = "2015", month = "1", note = "An optional note" }
{'GGA': {'task_id': 'mp-1698852'}}
0
7.577259
520
-31.82949
-7.957373
{'tags': ['Thorium platinum (1/1)', 'Platinum thorium (1/1)']}
-31.82949
-7.957373
-1.21499
['xas', 'bandstructure']
true
[649759, 150541]
true
2021-05-12 10:56:53.126000
NM
4
8
mp-12754
null
ThPt
{'functional': 'PBE', 'labels': ['Th', 'Pt'], 'pot_type': 'paw'}
{'Th': 1.0, 'Pt': 1.0}
GGA
mp-12754
['mp-919551', 'mp-905349', 'mp-918556', 'mp-12754', 'mp-1441702', 'mp-1698852', 'mp-1795835', 'mp-1591220']
0.000248
{'Th': 2.0, 'Pt': 2.0}
99.470714
[]
NM
false
63
0
[0, 0, 0, 0]
0.000005
0.000248
0
0.000497
MP
data/source/MP/cleaned/cifs/MP-mp-12754.cif
false
null
data/final/MP/graphs/Pt1Th1-MP-mp-12754.json
0
true
mmm
0
0
0
7
0
0
0
0
1
0
0
1
false
Cu2Gd1Ir0.05Ru0.95Sr2O8
2
0.007143
2
false
Cu4Gd2Ir0.1Ru1.9Sr4O16
Cu4Gd2Ru2Sr4O16
32.5
Cuprate
true
Cu14.286Gd7.143Ir0.357Ru6.786Sr14.286O57.142857142857146
Cu-Gd-Ir-Ru-Sr-O
6
Supercon
Ru0.95Ir0.05Sr2Gd1Cu2O8
MP-mp-1194240
Sr4Gd2Cu4Ru2O16
Cu-Gd-Ru-Sr-O
Cu14.286Gd7.143Ru7.143Sr14.286O57.142857142857146
P 4/m b m
tetragonal
5.472451
5.472451
11.740702
data/final/MP/cifs/Cu2Gd1Ir0.05Ru0.95Sr2O8-MP-mp-1194240-synth_doped.cif
data/source/MP/raw/cifs/mp-1194240.cif
mp-1194240
0
null
2019-01-11 23:51:58.932000
6.504562
null
null
{'GGA': {'task_id': 'mp-1765260'}}
0.021345
3.935028
520
-201.553522
-7.19834
{'tags': ['Sr2Cu2GdRuO8 orth', 'Sr2Cu2GdRuO8', 'Ruthenium distrontium gadolinium dicopper octaoxide']}
-201.553522
-7.19834
-2.268654
['bandstructure']
true
[245741]
true
2021-05-12 10:58:35.561000
FiM
28
6
mp-1194240
oxide
Sr2GdCu2RuO8
{'functional': 'PBE', 'labels': ['Sr_sv', 'Gd', 'Cu_pv', 'Ru_pv', 'O'], 'pot_type': 'paw'}
{'Sr': 2.0, 'Gd': 1.0, 'Cu': 2.0, 'Ru': 1.0, 'O': 8.0}
GGA
mp-1194240
['mp-1194240', 'mp-1396976', 'mp-1659973', 'mp-1765260', 'mp-1841948', 'mp-1638264']
4.236967
{'Sr': 4.0, 'Gd': 2.0, 'Cu': 4.0, 'Ru': 2.0, 'O': 16.0}
351.607255
[]
FiM
true
127
2
[-0.0, -0.0, -0.0, -0.0, 6.9, 6.9, 0.0, 0.0, 0.0, 0.0, -1.8, -1.8, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0]
0.024101
4.236967
4
8.473934
MP
data/source/MP/cleaned/cifs/MP-mp-1194240.cif
true
null
data/final/MP/graphs/Cu2Gd1Ir0.05Ru0.95Sr2O8-MP-mp-1194240-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
1
0
0
0
1
false
C1Mo0.95Nb0.05
2
0.05
1
true
C1Mo0.95Nb0.05
C1Mo1
13.5
Other
true
C50Mo47.5Nb2.5
C-Mo-Nb
3
Supercon
Nb0.05Mo0.95C1
MP-mp-2305
Mo1C1
C-Mo
C50Mo50
P -6 m 2
hexagonal
2.835086
2.924106
2.924105
data/final/MP/cifs/C1Mo0.95Nb0.05-MP-mp-2305-synth_doped.cif
data/source/MP/raw/cifs/mp-2305.cif
mp-2305
0
null
2011-05-12 17:49:42
8.538698
10.17188/1199194
@misc{osti_1199194, author = "Persson, Kristin", title = "Materials Data on MoC (SG:187) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1199194", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1668222'}}
0.001024
8.626582
520
-20.240148
-10.120074
{'tags': ['Molybdenum carbide (1/1)']}
-20.240148
-10.120074
-0.083862
['xas', 'elasticity', 'bandstructure']
true
[77156, 618300]
true
2021-05-12 10:56:16.728000
NM
2
9
mp-2305
null
MoC
{'functional': 'PBE', 'labels': ['Mo_pv', 'C'], 'pot_type': 'paw'}
{'Mo': 1.0, 'C': 1.0}
GGA
mp-2305
['mp-927633', 'mp-927239', 'mp-911174', 'mp-2305', 'mp-1116092', 'mp-1440368', 'mp-1668222', 'mp-1791400', 'mp-1638434']
0.000198
{'Mo': 1.0, 'C': 1.0}
20.993406
[]
NM
false
187
0
[0, 0]
0.000009
0.000198
0
0.000198
MP
data/source/MP/cleaned/cifs/MP-mp-2305.cif
true
null
data/final/MP/graphs/C1Mo0.95Nb0.05-MP-mp-2305-synth_doped.json
0
true
-62m
0
6
0
0
0
0
0
1
0
0
0
1
false
As2Ba0.85Fe2Na0.15
3
0.073333
3
false
As6Ba2.55Fe6Na0.45
As6Ba2Fe6Na1
5.3
Ferrite
true
As40Ba17Fe40Na3
As-Ba-Fe-Na
4
Supercon
Ba0.85Na0.15Fe2As2
MP-mp-1228583
Ba2Na1Fe6As6
As-Ba-Fe-Na
As40Ba13.333Fe40Na6.667
C 1 2/m 1
monoclinic
5.50216
6.99761
8.802836
data/final/MP/cifs/As2Ba0.85Fe2Na0.15-MP-mp-1228583-synth_doped.cif
data/source/MP/raw/cifs/mp-1228583.cif
mp-1228583
0
null
2019-01-13 04:16:43.045000
6.084136
null
null
null
0.023893
4.38667
520
-90.457989
-6.030533
{'tags': []}
-90.457989
-6.030533
-0.434851
[]
false
[]
true
2021-05-12 11:00:59.151000
FM
15
3
mp-1228583
null
Ba2Na(FeAs)6
{'functional': 'PBE', 'labels': ['Ba_sv', 'Na_pv', 'Fe_pv', 'As'], 'pot_type': 'paw'}
{'Ba': 2.0, 'Na': 1.0, 'Fe': 6.0, 'As': 6.0}
GGA
mp-1228583
['mp-1228583', 'mp-1329033', 'mp-1656554']
1.37544
{'Ba': 2.0, 'Na': 1.0, 'Fe': 6.0, 'As': 6.0}
295.375951
[]
FM
true
12
2
[0.0, 0.0, 0.0, 0.3, 0.2, 0.2, 0.2, 0.2, 0.3, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.004657
1.37544
6
1.37544
MP
data/source/MP/cleaned/cifs/MP-mp-1228583.cif
true
null
data/final/MP/graphs/As2Ba0.85Fe2Na0.15-MP-mp-1228583-synth_doped.json
0
true
2/m
0
0
3
0
0
0
0
0
1
0
0
1
false
Ge2.2La1Pt1.8
3
0.08
1
true
Ge2.2La1Pt1.8
Ge2La1Pt2
1.95
Other
true
Ge44La20Pt36
Ge-La-Pt
3
Supercon
La1Pt1.8Ge2.2
MP-mp-21057
La1Ge2Pt2
Ge-La-Pt
Ge40La20Pt40
I 4/m m m
tetragonal
4.458128
4.458128
5.960432
data/final/MP/cifs/Ge2.2La1Pt1.8-MP-mp-21057-synth_doped.cif
data/source/MP/raw/cifs/mp-21057.cif
mp-21057
0
null
2014-02-21 09:25:11
11.137877
10.17188/1196317
@misc{osti_1196317, author = "Persson, Kristin", title = "Materials Data on La(GePt)2 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1196317", place = "United States", year = "2014", month = "11", note = "An optional note" }
{'GGA': {'task_id': 'mp-1704515'}}
0.097341
6.859377
520
-30.677544
-6.135509
{'tags': ['Lanthanum platinum germanide (1/2/2)']}
-30.677544
-6.135509
-0.870733
['xas', 'bandstructure']
true
[53665]
true
2021-05-12 10:56:57.051000
NM
5
8
mp-21057
null
La(GePt)2
{'functional': 'PBE', 'labels': ['La', 'Ge_d', 'Pt'], 'pot_type': 'paw'}
{'La': 1.0, 'Ge': 2.0, 'Pt': 2.0}
GGA
mp-21057
['mp-993642', 'mp-991893', 'mp-21057', 'mp-1429115', 'mp-1704515', 'mp-1783057', 'mp-994947', 'mp-1591906']
0.003651
{'La': 1.0, 'Ge': 2.0, 'Pt': 2.0}
100.538937
[]
NM
false
139
0
[0, 0, 0, 0, 0]
0.000036
0.003651
0
0.003651
MP
data/source/MP/cleaned/cifs/MP-mp-21057.cif
true
null
data/final/MP/graphs/Ge2.2La1Pt1.8-MP-mp-21057-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Bi2Pd1
1
0
2
false
Bi4Pd2
Bi4Pd2
3.823333
Other
true
Bi66.667Pd33.333
Bi-Pd
2
Supercon
Bi2Pd1
MP-mp-568746
Bi4Pd2
Bi-Pd
Bi66.667Pd33.333
C 1 2/m 1
monoclinic
4.340166
5.728344
6.823328
data/final/MP/cifs/Bi2Pd1-MP-mp-568746.cif
data/source/MP/raw/cifs/mp-568746.cif
mp-568746
0
null
2014-02-16 12:26:53
11.096922
10.17188/1274673
@misc{osti_1274673, author = "Persson, Kristin", title = "Materials Data on Bi2Pd (SG:12) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1274673", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1705121'}}
0
6.179046
520
-27.358006
-4.559668
{'tags': ['Froodite', 'Bismuth palladium (2/1)', 'Palladium bismuthide (1/2)']}
-27.358006
-4.559668
-0.239684
['xas', 'elasticity', 'bandstructure']
true
[42565, 616946]
true
2021-05-12 10:56:22.739000
NM
6
9
mp-568746
null
Bi2Pd
{'functional': 'PBE', 'labels': ['Bi', 'Pd'], 'pot_type': 'paw'}
{'Bi': 2.0, 'Pd': 1.0}
GGA
mp-568746
['mp-924877', 'mp-925451', 'mp-909850', 'mp-568746', 'mp-1077114', 'mp-1415370', 'mp-1705121', 'mp-1779403', 'mp-1588082']
0.000373
{'Bi': 4.0, 'Pd': 2.0}
156.936281
[]
NM
false
12
0
[0, 0, 0, 0, 0, 0]
0.000005
0.000373
0
0.000745
MP
data/source/MP/cleaned/cifs/MP-mp-568746.cif
false
null
data/final/MP/graphs/Bi2Pd1-MP-mp-568746.json
0
true
2/m
0
0
3
0
0
0
0
0
1
0
0
1
false
Ir2Lu1
1
0
2
false
Ir4Lu2
Ir4Lu2
2.47
Other
true
Ir66.667Lu33.333
Ir-Lu
2
Supercon
Ir2Lu1
MP-mp-1761
Lu2Ir4
Ir-Lu
Ir66.667Lu33.333
F d -3 m
cubic
5.31576
5.31576
5.31576
data/final/MP/cifs/Ir2Lu1-MP-mp-1761.cif
data/source/MP/raw/cifs/mp-1761.cif
mp-1761
0
null
2011-05-13 05:05:15
17.491265
10.17188/1192590
@misc{osti_1192590, author = "Persson, Kristin", title = "Materials Data on LuIr2 (SG:227) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1192590", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1702250'}}
0
6.82956
520
-49.459782
-8.243297
{'tags': ['Iridium lutetium (2/1)']}
-49.459782
-8.243297
-0.844027
['xas', 'elasticity', 'bandstructure']
true
[104491, 640781, 640782, 104492]
true
2021-05-12 10:56:14.760000
NM
6
7
mp-1761
null
LuIr2
{'functional': 'PBE', 'labels': ['Lu_3', 'Ir'], 'pot_type': 'paw'}
{'Lu': 1.0, 'Ir': 2.0}
GGA
mp-1761
['mp-930555', 'mp-913757', 'mp-930053', 'mp-1761', 'mp-1441292', 'mp-1702250', 'mp-1597027']
0.013273
{'Lu': 2.0, 'Ir': 4.0}
106.213841
[]
NM
false
227
0
[0, 0, 0, 0, 0, 0]
0.00025
0.013273
0
0.026546
MP
data/source/MP/cleaned/cifs/MP-mp-1761.cif
false
null
data/final/MP/graphs/Ir2Lu1-MP-mp-1761.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
B2C1Rh2Th1
1
0
1
true
B2C1Rh2Th1
B2C1Rh2Th1
0
Other
true
B33.333C16.667Rh33.333Th16.667
B-C-Rh-Th
4
Supercon
Th1Rh2B2C1
MP-mp-1080399
Th1B2Rh2C1
B-C-Rh-Th
B33.333C16.667Rh33.333Th16.667
I 4/m m m
tetragonal
3.893554
3.893554
5.807689
data/final/MP/cifs/B2C1Rh2Th1-MP-mp-1080399.cif
data/source/MP/raw/cifs/mp-1080399.cif
mp-1080399
0
null
2018-04-23 16:41:56
10.099294
null
null
{'GGA': {'task_id': 'mp-1688256'}}
0
7.688597
520
-48.754372
-8.125729
{'tags': ['Thorium rhodium boride carbide (1/2/2/1)', 'LuNi2B2C', 'ThRh2B2C']}
-48.754372
-8.125729
-0.671056
['bandstructure']
true
[659010]
true
2021-05-12 10:58:16.596000
NM
6
5
mp-1080399
null
ThB2Rh2C
{'functional': 'PBE', 'labels': ['Th', 'B', 'Rh_pv', 'C'], 'pot_type': 'paw'}
{'Th': 1.0, 'B': 2.0, 'Rh': 2.0, 'C': 1.0}
GGA
mp-1080399
['mp-1080399', 'mp-1300113', 'mp-1688256', 'mp-1799448', 'mp-1594399']
0.000012
{'Th': 1.0, 'B': 2.0, 'Rh': 2.0, 'C': 1.0}
77.521645
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0]
0
0.000012
0
0.000012
MP
data/source/MP/cleaned/cifs/MP-mp-1080399.cif
false
null
data/final/MP/graphs/B2C1Rh2Th1-MP-mp-1080399.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
B0.08C0.92Cu1Sr2O5
2
0.017778
4
false
B0.32C3.68Cu4Sr8O20
C4Cu4Sr8O20
25
Cuprate
true
B0.889C10.222Cu11.111Sr22.222O55.55555555555556
B-C-Cu-Sr-O
5
Supercon
Sr2Cu1C0.92B0.08O5
MP-mp-1198030
Sr8Cu4C4O20
C-Cu-Sr-O
C11.111Cu11.111Sr22.222O55.55555555555556
I -4
tetragonal
7.877744
7.877744
9.467551
data/final/MP/cifs/B0.08C0.92Cu1Sr2O5-MP-mp-1198030-synth_doped.cif
data/source/MP/raw/cifs/mp-1198030.cif
mp-1198030
0
null
2019-01-12 02:53:33.853000
4.624821
null
null
{'GGA': {'task_id': 'mp-1742814'}}
0.038619
3.478895
520
-237.901634
-6.608379
{'tags': ['Distrontium copper dioxide carbonate - LT', 'Distrontium copper dioxide carbonate']}
-237.901634
-6.608379
-2.38507
['bandstructure']
true
[78650, 83095]
true
2021-05-12 10:58:37.524000
NM
36
6
mp-1198030
oxide
Sr2CuCO5
{'functional': 'PBE', 'labels': ['Sr_sv', 'Cu_pv', 'C', 'O'], 'pot_type': 'paw'}
{'Sr': 2.0, 'Cu': 1.0, 'C': 1.0, 'O': 5.0}
GGA
mp-1198030
['mp-1198030', 'mp-1200477', 'mp-1399692', 'mp-1742814', 'mp-1929945', 'mp-1655225']
0.000744
{'Sr': 8.0, 'Cu': 4.0, 'C': 4.0, 'O': 20.0}
475.085076
[]
NM
false
82
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000006
0.000744
0
0.002976
MP
data/source/MP/cleaned/cifs/MP-mp-1198030.cif
true
null
data/final/MP/graphs/B0.08C0.92Cu1Sr2O5-MP-mp-1198030-synth_doped.json
0
true
-4
0
0
0
0
2
0
0
0
0
1
0
1
false
Cr1Cu4Sr8Tl3O20
1
0
1
true
Cr1Cu4Sr8Tl3O20
Cr1Cu4Sr8Tl3O20
25
Cuprate
true
Cr2.778Cu11.111Sr22.222Tl8.333O55.55555555555556
Cr-Cu-Sr-Tl-O
5
Supercon
Tl3Cr1Sr8Cu4O20
MP-mp-559339
Sr8Tl3Cr1Cu4O20
Cr-Cu-Sr-Tl-O
Cr2.778Cu11.111Sr22.222Tl8.333O55.55555555555556
C m m m
orthorhombic
3.702758
11.790784
11.790784
data/final/MP/cifs/Cr1Cu4Sr8Tl3O20-MP-mp-559339.cif
data/source/MP/raw/cifs/mp-559339.cif
mp-559339
0
null
2014-03-04 11:49:15
6.344914
null
null
{'GGA+U': {'task_id': 'mp-1742799'}}
0.062621
3.360823
520
-203.711973
-5.658666
{'tags': ['Thallium chromate strontium coppper oxide (3/1/8/4/16)']}
-203.711973
-5.658666
-2.051056
['xas']
false
[81375]
true
2021-05-12 10:57:23.123000
FM
36
5
mp-559339
oxide
Sr8Tl3Cr(CuO5)4
{'functional': 'PBE', 'labels': ['Sr_sv', 'Tl_d', 'Cr_pv', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'Sr': 8.0, 'Tl': 3.0, 'Cr': 1.0, 'Cu': 4.0, 'O': 20.0}
GGA+U
mp-559339
['mp-565938', 'mp-559339', 'mp-1446056', 'mp-1742799', 'mp-1825288']
1.047642
{'Sr': 8.0, 'Tl': 3.0, 'Cr': 1.0, 'Cu': 4.0, 'O': 20.0}
507.793723
[]
FM
true
65
1
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 1.8, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.002063
1.047642
1
1.047642
MP
data/source/MP/cleaned/cifs/MP-mp-559339.cif
false
null
data/final/MP/graphs/Cr1Cu4Sr8Tl3O20-MP-mp-559339.json
0
true
mmm
0
0
0
7
0
0
0
0
1
0
0
1
false
Ir0.32Ru0.68
3
0.14
8
false
Ir2.56Ru5.44
Ir2Ru6
0.18
Other
true
Ir32Ru68
Ir-Ru
2
Supercon
Ir0.32Ru0.68
MP-mp-862620
Ir2Ru6
Ir-Ru
Ir25Ru75
P 63/m m c
hexagonal
4.324858
5.47935
5.47935
data/final/MP/cifs/Ir0.32Ru0.68-MP-mp-862620-synth_doped.cif
data/source/MP/raw/cifs/mp-862620.cif
mp-862620
0
null
2014-08-23 01:08:58
14.631816
10.17188/1309490
@misc{osti_1309490, author = "Persson, Kristin", title = "Materials Data on Ru3Ir (SG:194) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1309490", place = "United States", year = "2016", month = "8", note = "An optional note" }
{'GGA': {'task_id': 'mp-1754749'}}
0
8.78966
520
-73.744761
-9.218095
{'tags': []}
-73.744761
-9.218095
-0.052695
['xas', 'elasticity', 'bandstructure']
true
[]
true
2021-05-12 10:56:31.128000
NM
8
11
mp-862620
null
IrRu3
{'functional': 'PBE', 'labels': ['Ir', 'Ru_pv'], 'pot_type': 'paw'}
{'Ir': 1.0, 'Ru': 3.0}
GGA
mp-862620
['mp-862620', 'mp-1002464', 'mp-1004058', 'mp-1050147', 'mp-1050219', 'mp-1385810', 'mp-1754749', 'mp-1804901', 'mp-1009375', 'mp-1619818', 'mp-1050210']
0.000759
{'Ir': 2.0, 'Ru': 6.0}
112.45028
[]
NM
false
194
0
[0, 0, 0, 0, 0, 0, 0, 0]
0.000014
0.000759
0
0.001519
MP
data/source/MP/cleaned/cifs/MP-mp-862620.cif
true
null
data/final/MP/graphs/Ir0.32Ru0.68-MP-mp-862620-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Ca0.16Cu1La1.84O4
3
0.045714
1
true
Ca0.16Cu1La1.84O4
Cu1La2O4
34
Cuprate
true
Ca2.286Cu14.286La26.286O57.142857142857146
Ca-Cu-La-O
4
Supercon
La1.84Ca0.16Cu1O4
MP-mp-1077929
La2Cu1O4
Cu-La-O
Cu14.286La28.571O57.142857142857146
I 4/m m m
tetragonal
4.008632
4.008632
6.924232
data/final/MP/cifs/Ca0.16Cu1La1.84O4-MP-mp-1077929-synth_doped.cif
data/source/MP/raw/cifs/mp-1077929.cif
mp-1077929
0
null
2018-04-10 02:46:14
6.630535
null
null
{'GGA': {'task_id': 'mp-1699222'}}
0
6.192985
520
-52.30922
-7.472746
{'tags': ['Dilanthanum tetraoxocuprate(II) - T', "Dilanthanum copper tetraoxide - T'", 'Dilanthanum tetraoxocuprate(II) - T phase, HT']}
-52.30922
-7.472746
-3.042022
['bandstructure']
true
[180586, 261659, 261660, 421550]
true
2021-05-12 10:58:14.654000
NM
7
8
mp-1077929
oxide
La2CuO4
{'functional': 'PBE', 'labels': ['La', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
GGA
mp-1077929
['mp-1077929', 'mp-1078177', 'mp-1078187', 'mp-1078189', 'mp-1442004', 'mp-1699222', 'mp-1924066', 'mp-1589927']
0.000313
{'La': 2.0, 'Cu': 1.0, 'O': 4.0}
101.51625
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0, 0]
0.000003
0.000313
0
0.000313
MP
data/source/MP/cleaned/cifs/MP-mp-1077929.cif
true
null
data/final/MP/graphs/Ca0.16Cu1La1.84O4-MP-mp-1077929-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
B2C1Dy0.2Ho0.8Ni2
3
0.066667
1
true
B2C1Dy0.2Ho0.8Ni2
B2C1Ho1Ni2
6.61
Other
true
B33.333C16.667Dy3.333Ho13.333Ni33.333
B-C-Dy-Ho-Ni
5
Supercon
Ho0.8Dy0.2Ni2B2C1
MP-mp-6646
Ho1Ni2B2C1
B-C-Ho-Ni
B33.333C16.667Ho16.667Ni33.333
I 4/m m m
tetragonal
3.529864
3.529864
5.760322
data/final/MP/cifs/B2C1Dy0.2Ho0.8Ni2-MP-mp-6646-synth_doped.cif
data/source/MP/raw/cifs/mp-6646.cif
mp-6646
0
null
2011-05-13 04:24:09
8.110751
10.17188/1281460
@misc{osti_1281460, author = "Persson, Kristin", title = "Materials Data on HoNi2B2C (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1281460", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1670774'}}
0
6.709814
520
-41.843646
-6.973941
{'tags': ['Holmium dinickel diboride carbide']}
-41.843646
-6.973941
-0.519233
['xas', 'elasticity', 'bandstructure']
true
[79064, 56650, 79065, 79062, 79063, 79575]
true
2021-05-12 10:56:27.046000
NM
6
8
mp-6646
null
HoNi2B2C
{'functional': 'PBE', 'labels': ['Ho_3', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'}
{'Ho': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0}
GGA
mp-6646
['mp-1007146', 'mp-6646', 'mp-1000682', 'mp-1439301', 'mp-1670774', 'mp-1782657', 'mp-1011887', 'mp-1589032']
0.003246
{'Ho': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0}
64.685379
[]
NM
false
139
0
[0.0, -0.0, -0.0, 0.0, 0.0, 0.0]
0.00005
0.003246
0
0.003246
MP
data/source/MP/cleaned/cifs/MP-mp-6646.cif
true
null
data/final/MP/graphs/B2C1Dy0.2Ho0.8Ni2-MP-mp-6646-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
As2Ba0.84Fe2K0.16
3
0.069333
3
false
As6Ba2.52Fe6K0.48
As6Ba2Fe6K1
6.42
Ferrite
true
As40Ba16.8Fe40K3.2
As-Ba-Fe-K
4
Supercon
Ba0.84K0.16Fe2As2
MP-mp-1223567
K1Ba2Fe6As6
As-Ba-Fe-K
As40Ba13.333Fe40K6.667
C 1 2/m 1
monoclinic
5.480608
7.1028
8.784942
data/final/MP/cifs/As2Ba0.84Fe2K0.16-MP-mp-1223567-synth_doped.cif
data/source/MP/raw/cifs/mp-1223567.cif
mp-1223567
0
null
2019-01-12 23:56:38.667000
6.101417
null
null
null
0.018688
4.380144
520
-90.515093
-6.03434
{'tags': []}
-90.515093
-6.03434
-0.452799
[]
false
[]
true
2021-05-12 11:00:52.054000
FM
15
4
mp-1223567
null
KBa2(FeAs)6
{'functional': 'PBE', 'labels': ['K_sv', 'Ba_sv', 'Fe_pv', 'As'], 'pot_type': 'paw'}
{'K': 1.0, 'Ba': 2.0, 'Fe': 6.0, 'As': 6.0}
GGA
mp-1223567
['mp-1223567', 'mp-1374097', 'mp-1656306', 'mp-1808539']
1.332645
{'K': 1.0, 'Ba': 2.0, 'Fe': 6.0, 'As': 6.0}
298.923365
[]
FM
true
12
2
[0.0, 0.0, 0.0, 0.3, 0.3, 0.1, 0.3, 0.1, 0.3, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.004458
1.332645
6
1.332645
MP
data/source/MP/cleaned/cifs/MP-mp-1223567.cif
true
null
data/final/MP/graphs/As2Ba0.84Fe2K0.16-MP-mp-1223567-synth_doped.json
0
true
2/m
0
0
3
0
0
0
0
0
1
0
0
1
false
B2C1Ni2Pr0.05Y0.95
2
0.016667
1
true
B2C1Ni2Pr0.05Y0.95
B2C1Ni2Y1
14.05
Other
true
B33.333C16.667Ni33.333Pr0.833Y15.833
B-C-Ni-Pr-Y
5
Supercon
Y0.95Pr0.05Ni2B2C1
MP-mp-6576
Y1Ni2B2C1
B-C-Ni-Y
B33.333C16.667Ni33.333Y16.667
I 4/m m m
tetragonal
3.54879
3.54879
5.761441
data/final/MP/cifs/B2C1Ni2Pr0.05Y0.95-MP-mp-6576-synth_doped.cif
data/source/MP/raw/cifs/mp-6576.cif
mp-6576
0
null
2011-05-13 05:21:43
6.099731
10.17188/1281366
@misc{osti_1281366, author = "Persson, Kristin", title = "Materials Data on YNi2B2C (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1281366", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1688230'}}
0
6.81083
520
-43.677878
-7.279646
{'tags': []}
-43.677878
-7.279646
-0.510928
['xas', 'bandstructure']
true
[75816, 89142, 83231, 79574, 41549]
true
2021-05-12 10:57:32.679000
NM
6
8
mp-6576
null
YNi2B2C
{'functional': 'PBE', 'labels': ['Y_sv', 'Ni_pv', 'B', 'C'], 'pot_type': 'paw'}
{'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0}
GGA
mp-6576
['mp-6576', 'mp-1007054', 'mp-1000583', 'mp-1439516', 'mp-1688230', 'mp-1794280', 'mp-1011792', 'mp-1597064']
0.00066
{'Y': 1.0, 'Ni': 2.0, 'B': 2.0, 'C': 1.0}
65.315244
[]
NM
false
139
0
[0, 0, 0, 0, 0, 0]
0.00001
0.00066
0
0.00066
MP
data/source/MP/cleaned/cifs/MP-mp-6576.cif
true
null
data/final/MP/graphs/B2C1Ni2Pr0.05Y0.95-MP-mp-6576-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Re3W1
1
0
1
true
Re3W1
Re3W1
8.733333
Other
true
Re75W25
Re-W
2
Supercon
Re3W1
MP-mp-974416
Re3W1
Re-W
Re75W25
I 4/m m m
tetragonal
3.957486
3.957486
4.831944
data/final/MP/cifs/Re3W1-MP-mp-974416.cif
data/source/MP/raw/cifs/mp-974416.cif
mp-974416
0
null
2015-09-16 23:33:34
19.984001
10.17188/1314486
@misc{osti_1314486, author = "Persson, Kristin", title = "Materials Data on Re3W (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1314486", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1765313'}}
0.127501
7.231799
520
-49.781703
-12.445426
{'tags': []}
-49.781703
-12.445426
0.127501
['xas', 'elasticity', 'bandstructure']
true
[]
true
2021-05-12 10:56:35.166000
NM
4
8
mp-974416
null
Re3W
{'functional': 'PBE', 'labels': ['Re_pv', 'W_pv'], 'pot_type': 'paw'}
{'Re': 3.0, 'W': 1.0}
GGA
mp-974416
['mp-974416', 'mp-974475', 'mp-974524', 'mp-1417436', 'mp-1765313', 'mp-1783614', 'mp-974552', 'mp-1613935']
0.003286
{'Re': 3.0, 'W': 1.0}
61.693627
[]
NM
false
139
0
[0.0, 0.0, 0.0, 0.0]
0.000053
0.003286
0
0.003286
MP
data/source/MP/cleaned/cifs/MP-mp-974416.cif
false
null
data/final/MP/graphs/Re3W1-MP-mp-974416.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
Gd0.08Ru2Y0.92
3
0.053333
4
false
Gd0.32Ru8Y3.68
Ru8Y4
2.2
Other
true
Gd2.667Ru66.667Y30.667
Gd-Ru-Y
3
Supercon
Y0.92Gd0.08Ru2
MP-mp-568186
Y4Ru8
Ru-Y
Ru66.667Y33.333
P 63/m m c
hexagonal
5.276516
5.276516
8.969022
data/final/MP/cifs/Gd0.08Ru2Y0.92-MP-mp-568186-synth_doped.cif
data/source/MP/raw/cifs/mp-568186.cif
mp-568186
0
null
2014-02-24 13:08:31
8.939233
10.17188/1272553
@misc{osti_1272553, author = "Persson, Kristin", title = "Materials Data on YRu2 (SG:194) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1272553", place = "United States", year = "2016", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1697189'}}
0
5.963037
520
-103.834048
-8.652837
{'tags': ['Yttrium ruthenium (1/2)', 'Ruthenium yttrium (2/1)']}
-103.834048
-8.652837
-0.314421
['xas', 'elasticity', 'bandstructure']
true
[150516, 650775, 650778]
true
2021-05-12 10:56:22.739000
NM
12
10
mp-568186
null
YRu2
{'functional': 'PBE', 'labels': ['Y_sv', 'Ru_pv'], 'pot_type': 'paw'}
{'Y': 1.0, 'Ru': 2.0}
GGA
mp-568186
['mp-1001392', 'mp-914500', 'mp-568186', 'mp-1102880', 'mp-1103240', 'mp-1432386', 'mp-1697189', 'mp-1829069', 'mp-1007832', 'mp-1599952']
0.006527
{'Y': 4.0, 'Ru': 8.0}
216.257038
[]
NM
false
194
0
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.000121
0.006527
0
0.026106
MP
data/source/MP/cleaned/cifs/MP-mp-568186.cif
true
null
data/final/MP/graphs/Gd0.08Ru2Y0.92-MP-mp-568186-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Ba2Cu3La0.8Pr0.2O7
3
0.030769
1
true
Ba2Cu3La0.8Pr0.2O7
Ba2Cu3La1O7
59.8
Cuprate
true
Ba15.385Cu23.077La6.154Pr1.538O53.84615384615385
Ba-Cu-La-Pr-O
5
Supercon
La0.8Pr0.2Ba2Cu3O7
MP-mp-622210
Ba2La1Cu3O7
Ba-Cu-La-O
Ba15.385Cu23.077La7.692O53.84615384615385
P m m m
orthorhombic
3.912033
3.978575
11.900925
data/final/MP/cifs/Ba2Cu3La0.8Pr0.2O7-MP-mp-622210-synth_doped.cif
data/source/MP/raw/cifs/mp-622210.cif
mp-622210
0
null
2014-02-16 07:47:08
6.420496
10.17188/1278110
@misc{osti_1278110, author = "Persson, Kristin", title = "Materials Data on Ba2LaCu3O7 (SG:47) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1278110", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA': {'task_id': 'mp-1676618'}}
0.020601
3.942262
520
-79.094448
-6.084188
{'tags': ['Lanthanum dibarium tricopper heptaoxide']}
-79.094448
-6.084188
-2.168935
['bandstructure']
true
[81167]
true
2021-05-12 10:58:51.532000
NM
13
10
mp-622210
oxide
Ba2LaCu3O7
{'functional': 'PBE', 'labels': ['Ba_sv', 'La', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'Ba': 2.0, 'La': 1.0, 'Cu': 3.0, 'O': 7.0}
GGA
mp-622210
['mp-932742', 'mp-931665', 'mp-916330', 'mp-622210', 'mp-1228591', 'mp-1236979', 'mp-1381031', 'mp-1676618', 'mp-1832760', 'mp-1598015']
0.000006
{'Ba': 2.0, 'La': 1.0, 'Cu': 3.0, 'O': 7.0}
185.229766
[]
NM
false
47
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0
0.000006
0
0.000006
MP
data/source/MP/cleaned/cifs/MP-mp-622210.cif
true
null
data/final/MP/graphs/Ba2Cu3La0.8Pr0.2O7-MP-mp-622210-synth_doped.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
B2Li0.05Mg0.95
2
0.033333
1
true
B2Li0.05Mg0.95
B2Mg1
38.25
Other
true
B66.667Li1.667Mg31.667
B-Li-Mg
3
Supercon
Mg0.95Li0.05B2
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/B2Li0.05Mg0.95-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/B2Li0.05Mg0.95-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
B2Mo1
1
0
2
false
B4Mo2
B4Mo2
0
Other
true
B66.667Mo33.333
B-Mo
2
Supercon
B2Mo1
MP-mp-2331
B4Mo2
B-Mo
B66.667Mo33.333
R -3 m
trigonal
3.027959
3.027959
7.203934
data/final/MP/cifs/B2Mo1-MP-mp-2331.cif
data/source/MP/raw/cifs/mp-2331.cif
mp-2331
0
null
2011-05-12 22:01:57
7.035996
10.17188/1199416
@misc{osti_1199416, author = "Persson, Kristin", title = "Materials Data on B2Mo (SG:166) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1199416", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1686405'}}
0
8.848587
520
-50.999193
-8.499866
{'tags': ['Molybdenum boride (1/2)', 'Molybdenum diboride', 'Molybdenum boride (2/4)', 'Molybdenum boride (1/2) - beta', 'Molybdenum boride', 'Dimolybdenium tetraboride']}
-50.999193
-8.499866
-0.431723
['xas', 'elasticity', 'bandstructure']
true
[252125, 40907, 418397, 418398, 39554, 167732, 44451, 191908]
true
2021-05-12 10:56:16.728000
NM
6
13
mp-2331
null
B2Mo
{'functional': 'PBE', 'labels': ['B', 'Mo_pv'], 'pot_type': 'paw'}
{'B': 2.0, 'Mo': 1.0}
GGA
mp-2331
['mp-920254', 'mp-921267', 'mp-906549', 'mp-2331', 'mp-1070862', 'mp-1070903', 'mp-1070939', 'mp-1077759', 'mp-1440002', 'mp-1686405', 'mp-1793532', 'mp-1588848', 'mp-1070920']
0.000616
{'B': 4.0, 'Mo': 2.0}
55.490733
[]
NM
false
166
0
[0, 0, 0, 0, 0, 0]
0.000022
0.000616
0
0.001232
MP
data/source/MP/cleaned/cifs/MP-mp-2331.cif
false
null
data/final/MP/graphs/B2Mo1-MP-mp-2331.json
0
true
-3m
0
0
0
0
0
0
6
1
0
0
0
1
false
B1.84C0.16Mg1
3
0.106667
1
true
B1.84C0.16Mg1
B2Mg1
33
Other
true
B61.333C5.333Mg33.333
B-C-Mg
3
Supercon
Mg1B1.84C0.16
MP-mp-763
Mg1B2
B-Mg
B66.667Mg33.333
P 6/m m m
hexagonal
3.07368
3.07368
3.53435
data/final/MP/cifs/B1.84C0.16Mg1-MP-mp-763-synth_doped.cif
data/source/MP/raw/cifs/mp-763.cif
mp-763
0
null
2011-05-12 17:25:30
2.637301
null
null
{'GGA': {'task_id': 'mp-1671065'}}
0
5.985521
520
-15.350083
-5.116694
{'tags': ['Mgnesium boride (1/2)', 'Magnesium boride (1/2)', 'Magnesium boride (1/1)', 'High pressure experimental phase', 'Magensium diboride']}
-15.350083
-5.116694
-0.13034
['bandstructure', 'elasticity']
true
[193379, 186389, 94257, 237010, 181869, 96704, 96705, 248441, 96906, 150598, 92831, 155349, 181870, 94256, 182537, 236951, 108064, 93925, 186763, 26675, 248442, 96703, 155347, 153657, 191393, 96706, 92832, 94255, 155348]
true
2021-05-12 10:56:29.056000
NM
3
39
mp-763
null
MgB2
{'functional': 'PBE', 'labels': ['Mg_pv', 'B'], 'pot_type': 'paw'}
{'Mg': 1.0, 'B': 2.0}
GGA
mp-763
['mp-905361', 'mp-919554', 'mp-918565', 'mp-763', 'mp-1061708', 'mp-1061762', 'mp-1061948', 'mp-1061909', 'mp-1061934', 'mp-1062061', 'mp-1061740', 'mp-1062105', 'mp-1062081', 'mp-1062570', 'mp-1062589', 'mp-1062612', 'mp-1062861', 'mp-1062883', 'mp-1062892', 'mp-1062941', 'mp-1062925', 'mp-1062999', 'mp-1063048', 'mp-1063024', 'mp-1062914', 'mp-1063249', 'mp-1063291', 'mp-1063269', 'mp-1440873', 'mp-1671065', 'mp-1791068', 'mp-1062931', 'mp-1063035', 'mp-1061942', 'mp-1062096', 'mp-1062604', 'mp-1061753', 'mp-1062912', 'mp-1063282']
0.000248
{'Mg': 1.0, 'B': 2.0}
28.917284
[]
NM
false
191
0
[0, 0, 0]
0.000009
0.000248
0
0.000248
MP
data/source/MP/cleaned/cifs/MP-mp-763.cif
true
null
data/final/MP/graphs/B1.84C0.16Mg1-MP-mp-763-synth_doped.json
0
true
6/mmm
0
7
0
0
0
0
0
1
0
0
0
1
false
Mo6Se6Tl2
1
0
1
true
Mo6Se6Tl2
Mo6Se6Tl2
2.2875
Chevrel
true
Mo42.857Se42.857Tl14.286
Mo-Se-Tl
3
Supercon
Tl2Mo6Se6
MP-mp-3411
Tl2Mo6Se6
Mo-Se-Tl
Mo42.857Se42.857Tl14.286
P 63/m
hexagonal
4.528686
9.236128
9.236128
data/final/MP/cifs/Mo6Se6Tl2-MP-mp-3411.cif
data/source/MP/raw/cifs/mp-3411.cif
mp-3411
0.3883
null
2011-05-15 16:41:52
7.237249
10.17188/1206717
@misc{osti_1206717, author = "Persson, Kristin", title = "Materials Data on Tl(MoSe)3 (SG:176) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1206717", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1704781'}}
0
5.083103
520
-97.577307
-6.969808
{'tags': ['Thallium molybdenum selenide (1/3/3)', 'Thallium molybdenum(I/II) selenide (1/3/3)', 'Dithallium octahedro-hexakis(selenomolybdate)', 'Dithallium hexaseleno-octahedro-hexamolybdenum']}
-97.577307
-6.969808
-0.688192
['xas', 'bandstructure']
true
[53119, 644382, 603627, 23301, 644383, 644381, 604524]
true
2021-05-12 10:57:06.958000
NM
14
10
mp-3411
null
Tl(MoSe)3
{'functional': 'PBE', 'labels': ['Tl_d', 'Mo_pv', 'Se'], 'pot_type': 'paw'}
{'Tl': 1.0, 'Mo': 3.0, 'Se': 3.0}
GGA
mp-3411
['mp-926439', 'mp-910675', 'mp-926951', 'mp-3411', 'mp-1103582', 'mp-1105103', 'mp-1416373', 'mp-1704781', 'mp-1806018', 'mp-1601950']
0.00009
{'Tl': 2.0, 'Mo': 6.0, 'Se': 6.0}
334.566733
[]
NM
false
176
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0.000001
0.00009
0
0.000179
MP
data/source/MP/cleaned/cifs/MP-mp-3411.cif
false
null
data/final/MP/graphs/Mo6Se6Tl2-MP-mp-3411.json
0
true
6/m
0
3
0
0
0
0
0
1
0
0
0
1
false
Ce3Ge2Rh2
1
0
4
false
Ce12Ge8Rh8
Ce12Ge8Rh8
0
Heavy_fermion
true
Ce42.857Ge28.571Rh28.571
Ce-Ge-Rh
3
Supercon
Ce3Rh2Ge2
MP-mp-21597
Ce12Ge8Rh8
Ce-Ge-Rh
Ce42.857Ge28.571Rh28.571
P b c m
orthorhombic
5.608529
8.081324
13.309131
data/final/MP/cifs/Ce3Ge2Rh2-MP-mp-21597.cif
data/source/MP/raw/cifs/mp-21597.cif
mp-21597
0
null
2014-02-15 07:04:21
8.494337
10.17188/1197023
@misc{osti_1197023, author = "Persson, Kristin", title = "Materials Data on Ce3(GeRh)2 (SG:57) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1197023", place = "United States", year = "2016", month = "2", note = "An optional note" }
{'GGA': {'task_id': 'mp-1752907'}}
0
7.934614
520
-191.004174
-6.821578
{'tags': ['Cerium rhodium germanide (3/2/2)']}
-191.004174
-6.821578
-0.853872
['xas']
false
[76352]
true
2021-05-12 10:56:59.077000
FM
28
7
mp-21597
null
Ce3(GeRh)2
{'functional': 'PBE', 'labels': ['Ce', 'Ge_d', 'Rh_pv'], 'pot_type': 'paw'}
{'Ce': 3.0, 'Ge': 2.0, 'Rh': 2.0}
GGA
mp-21597
['mp-922122', 'mp-940019', 'mp-940486', 'mp-21597', 'mp-1383857', 'mp-1752907', 'mp-1936964']
1.981192
{'Ce': 12.0, 'Ge': 8.0, 'Rh': 8.0}
603.227579
[]
FM
true
57
2
[0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.6, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.013137
1.981192
12
7.924769
MP
data/source/MP/cleaned/cifs/MP-mp-21597.cif
false
null
data/final/MP/graphs/Ce3Ge2Rh2-MP-mp-21597.json
0
true
mmm
0
0
0
7
0
0
0
1
0
0
0
1
false
Ce0.15Cu1Nd1.85O4
2
0.042857
1
true
Ce0.15Cu1Nd1.85O4
Cu1Nd2O4
21.2325
Cuprate
true
Ce2.143Cu14.286Nd26.429O57.142857142857146
Ce-Cu-Nd-O
4
Supercon
Nd1.85Ce0.15Cu1O4
MP-mp-4158
Nd2Cu1O4
Cu-Nd-O
Cu14.286Nd28.571O57.142857142857146
I 4/m m m
tetragonal
3.973854
3.973854
6.782969
data/final/MP/cifs/Ce0.15Cu1Nd1.85O4-MP-mp-4158-synth_doped.cif
data/source/MP/raw/cifs/mp-4158.cif
mp-4158
0
null
2011-05-13 10:19:33
7.086167
10.17188/1207899
@misc{osti_1207899, author = "Persson, Kristin", title = "Materials Data on Nd2CuO4 (SG:139) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1207899", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-670050'}}
0.00095
3.165109
520
-51.480915
-7.354416
{'tags': ['Dineodymium copper tetraoxide', 'Dineodymium copper oxide', 'Dineodymium cuprate', 'High pressure experimental phase']}
-51.480915
-7.354416
-2.971654
['xas', 'elasticity', 'bandstructure']
true
[261376, 203228, 160629, 261375, 69479, 186590, 4203, 75830, 75825, 202885, 203229, 71181, 82067, 75828, 69886, 75826, 75829, 75824, 75827, 69482, 86752]
true
2021-05-12 10:56:20.740000
NM
7
11
mp-4158
oxide
Nd2CuO4
{'functional': 'PBE', 'labels': ['Nd_3', 'Cu_pv', 'O'], 'pot_type': 'paw'}
{'Nd': 2.0, 'Cu': 1.0, 'O': 4.0}
GGA
mp-4158
['mp-670050', 'mp-660368', 'mp-4158', 'mp-1078016', 'mp-1173374', 'mp-1440751', 'mp-1668619', 'mp-1797319', 'mp-1588086', 'mp-1590518', 'mp-688505']
0.00849
{'Nd': 2.0, 'Cu': 1.0, 'O': 4.0}
97.489948
[]
NM
false
139
0
[0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.000087
0.00849
0
0.00849
MP
data/source/MP/cleaned/cifs/MP-mp-4158.cif
true
null
data/final/MP/graphs/Ce0.15Cu1Nd1.85O4-MP-mp-4158-synth_doped.json
0
true
4/mmm
0
0
0
0
7
0
0
0
0
1
0
1
false
N0.84Ti1
3
0.086957
1
true
N0.84Ti1
N1Ti1
0
Other
true
N45.652Ti54.348
N-Ti
2
Supercon
N0.84Ti1
MP-mp-492
Ti1N1
N-Ti
N50Ti50
F m -3 m
cubic
3.007703
3.007703
3.007703
data/final/MP/cifs/N0.84Ti1-MP-mp-492-synth_doped.cif
data/source/MP/raw/cifs/mp-492.cif
mp-492
0
null
2011-05-12 17:28:04
5.340297
10.17188/1208488
@misc{osti_1208488, author = "Persson, Kristin", title = "Materials Data on TiN (SG:225) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1208488", place = "United States", year = "2014", month = "7", note = "An optional note" }
{'GGA': {'task_id': 'mp-1674200'}}
0
9.097731
520
-19.664995
-9.832498
{'tags': ['Titanium nitride', 'Titanium nitride (1/1)', 'Titanium(III) nitride', 'Titanium nitride - B1', 'Osbornite']}
-19.664995
-9.832498
-1.897004
['xas', 'elasticity', 'bandstructure']
true
[26947, 192040, 181787, 644778, 64905, 64909, 183415, 236802, 105128, 184916, 644774, 644770, 644780, 644768, 644783, 186008, 152807, 187188, 644777, 644772, 644781, 64904, 656836, 604220, 236801, 644769, 644775, 644776, 186382, 658338, 601248, 644779, 64908, 64907]
true
2021-05-12 10:56:20.740000
NM
2
42
mp-492
null
TiN
{'functional': 'PBE', 'labels': ['Ti_pv', 'N'], 'pot_type': 'paw'}
{'Ti': 1.0, 'N': 1.0}
GGA
mp-492
['mp-1000437', 'mp-1006912', 'mvc-13876', 'mp-492', 'mp-1057172', 'mp-1057185', 'mp-1057208', 'mp-1058302', 'mp-1058334', 'mp-1058311', 'mp-1058844', 'mp-1058812', 'mp-1058719', 'mp-1058731', 'mp-1058768', 'mp-1058795', 'mp-1059321', 'mp-1059405', 'mp-1059335', 'mp-1059364', 'mp-1059371', 'mp-1059381', 'mp-1060451', 'mp-1060512', 'mp-1060469', 'mp-1061088', 'mp-1061064', 'mp-1061129', 'mp-1440637', 'mp-1674200', 'mp-1793307', 'mp-1011627', 'mp-1595453', 'mp-1594449', 'mp-1058832', 'mp-1061120', 'mp-1057200', 'mp-1058325', 'mp-1059400', 'mp-1058755', 'mp-1060496', 'mp-1059351']
0.00026
{'Ti': 1.0, 'N': 1.0}
19.239321
[]
NM
false
225
0
[0, 0]
0.000013
0.00026
0
0.00026
MP
data/source/MP/cleaned/cifs/MP-mp-492.cif
true
null
data/final/MP/graphs/N0.84Ti1-MP-mp-492-synth_doped.json
0
true
m-3m
6
0
0
0
0
0
0
0
0
0
1
1
false
H0.965Pd1
2
0.017812
2
false
H1.93Pd2
H2Pd2
6.45
Other
true
H49.109Pd50.891
H-Pd
2
Supercon
H0.965Pd1
MP-mp-1184548
H2Pd2
H-Pd
H50Pd50
P 63 m c
hexagonal
2.968136
2.968136
5.040799
data/final/MP/cifs/H0.965Pd1-MP-mp-1184548-synth_doped.cif
data/source/MP/raw/cifs/mp-1184548.cif
mp-1184548
0
null
2019-01-11 12:52:40.348000
9.276812
null
null
{'GGA': {'task_id': 'mp-1734957'}}
0
3.521133
520
-17.477448
-4.369362
{'tags': []}
-17.477448
-4.369362
-0.083058
['bandstructure']
true
[]
true
2021-05-12 10:58:27.755000
NM
4
5
mp-1184548
null
HPd
{'functional': 'PBE', 'labels': ['H', 'Pd'], 'pot_type': 'paw'}
{'H': 1.0, 'Pd': 1.0}
GGA
mp-1184548
['mp-1184548', 'mp-1426775', 'mp-1734957', 'mp-1792734', 'mp-1612181']
0.000037
{'H': 2.0, 'Pd': 2.0}
38.458963
[]
NM
false
186
0
[0, 0, 0, 0]
0.000002
0.000037
0
0.000074
MP
data/source/MP/cleaned/cifs/MP-mp-1184548.cif
true
null
data/final/MP/graphs/H0.965Pd1-MP-mp-1184548-synth_doped.json
0
true
6mm
0
5
0
0
0
0
0
1
0
0
0
1
false
Bi2Ca1Cu2Sr2O8
1
0
2
false
Bi4Ca2Cu4Sr4O16
Bi4Ca2Cu4Sr4O16
88.25
Cuprate
true
Bi13.333Ca6.667Cu13.333Sr13.333O53.333333333333336
Bi-Ca-Cu-Sr-O
5
Supercon
Bi2Ca1Sr2Cu2O8
MP-mp-1218930
Sr4Ca2Cu4Bi4O16
Bi-Ca-Cu-Sr-O
Bi13.333Ca6.667Cu13.333Sr13.333O53.333333333333336
C c c 2
orthorhombic
5.417115
5.472898
16.113989
data/final/MP/cifs/Bi2Ca1Cu2Sr2O8-MP-mp-1218930.cif
data/source/MP/raw/cifs/mp-1218930.cif
mp-1218930
0
null
2019-01-12 20:01:06.544000
6.266669
null
null
null
0.039252
4.517683
520
-173.15021
-5.771674
{'tags': []}
-173.15021
-5.771674
-2.074957
[]
false
[]
true
2021-05-12 11:00:42.526000
NM
30
3
mp-1218930
oxide
Sr2CaCu2(BiO4)2
{'functional': 'PBE', 'labels': ['Sr_sv', 'Ca_sv', 'Cu_pv', 'Bi', 'O'], 'pot_type': 'paw'}
{'Sr': 2.0, 'Ca': 1.0, 'Cu': 2.0, 'Bi': 2.0, 'O': 8.0}
GGA
mp-1218930
['mp-1218930', 'mp-1359698', 'mp-1817714']
0.000112
{'Sr': 4.0, 'Ca': 2.0, 'Cu': 4.0, 'Bi': 4.0, 'O': 16.0}
470.797629
[]
NM
false
37
0
[0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
0
0.000112
0
0.000223
MP
data/source/MP/cleaned/cifs/MP-mp-1218930.cif
false
null
data/final/MP/graphs/Bi2Ca1Cu2Sr2O8-MP-mp-1218930.json
0
true
mm2
0
0
0
6
0
0
0
0
1
0
0
1
false
Ca0.4La0.6Mn1O3
2
0.04
4
false
Ca1.6La2.4Mn4O12
Ca2La2Mn4O12
0
Oxide
true
Ca8La12Mn20O60
Ca-La-Mn-O
4
Supercon
La0.6Ca0.4Mn1O3
MP-mp-39689
Ca2La2Mn4O12
Ca-La-Mn-O
Ca10La10Mn20O60
P m n 21
orthorhombic
5.479104
5.528867
7.700679
data/final/MP/cifs/Ca0.4La0.6Mn1O3-MP-mp-39689-synth_doped.cif
data/source/MP/raw/cifs/mp-39689.cif
mp-39689
0
null
2013-11-18 12:40:04
5.479017
10.17188/1207686
@misc{osti_1207686, author = "Persson, Kristin", title = "Materials Data on CaLaMn2O6 (SG:31) by Materials Project", abstractNote = "Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations", doi = "10.17188/1207686", place = "United States", year = "2016", month = "4", note = "An optional note" }
{'GGA+U': {'task_id': 'mp-1683310'}}
0.105089
5.235727
520
-150.490769
-7.524538
{'tags': ['Lanthanum calcium manganate (III/IV)']}
-150.490769
-7.524538
-2.774998
['xas', 'elasticity', 'bandstructure']
true
[246478]
true
2021-05-12 10:56:37.246000
FM
20
18
mp-39689
oxide
CaLaMn2O6
{'functional': 'PBE', 'labels': ['Ca_sv', 'La', 'Mn_pv', 'O'], 'pot_type': 'paw'}
{'Ca': 1.0, 'La': 1.0, 'Mn': 2.0, 'O': 6.0}
GGA+U
mp-39689
['mp-915443', 'mp-931300', 'mp-932172', 'mp-646643', 'mvc-11813', 'mp-41744', 'mp-41893', 'mp-39689', 'mp-40316', 'mp-1182471', 'mp-1182841', 'mp-1237098', 'mp-1293799', 'mp-1284909', 'mp-1281712', 'mp-1279698', 'mp-1369165', 'mp-1683310']
7.00051
{'Ca': 2.0, 'La': 2.0, 'Mn': 4.0, 'O': 12.0}
233.278464
[]
FM
true
31
2
[0.0, 0.0, 0.0, 0.0, 3.6, 3.6, 3.6, 3.6, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
0.060018
7.00051
4
14.00102
MP
data/source/MP/cleaned/cifs/MP-mp-39689.cif
true
null
data/final/MP/graphs/Ca0.4La0.6Mn1O3-MP-mp-39689-synth_doped.json
0
true
mm2
0
0
0
6
0
0
0
1
0
0
0
1
false