Datasets:
xpanceo-team
/
mp-20

Dataset card Data Studio Files
xet
 Community
material_id
stringlengths
4
10
formation_energy_per_atom
float64
-5.15
0.08
dft_band_gap
float64
0
17.9
pretty_formula
stringlengths
1
18
e_above_hull
float64
0
0.08
elements
listlengths
1
20
spacegroup_number
float64
1
229
azure_bulk_modulus
float64
0.29
477
larsen_score_2d
float64
-0
1
Si_100_mismatch
float64
0
0.08
azure_band_gap
float64
-0.04
9.87
dft_bulk_modulus
float64
0.56
401
⌀
dft_poisson_ratio
float64
-0.5
19
⌀
dft_mag_density
float64
0
0.23
⌀
structure
stringlengths
545
4.88k
unique_elements
listlengths
1
7
num_sites
int64
1
20
mp-755568
-1.91439
3.0727
GaBiO3
0.051113
[ "Ga", "Ga", "Bi", "Bi", "O", "O", "O", "O", "O", "O" ]
161
121.530654
0.142528
0.014521
3.04148
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6389885466477334, 4.5676343320139825, -2.764460929787048], [4.852789594350375, -0.0, -2.764460929787048], [-0.0, -0.0, -5.64157261]], "pbc": [true, true, true], "a": 5.584962943418187, "b": 5.584962943418187, "c": 5.6...
[ "Bi", "Ga", "O" ]
10
mp-1096882
-0.548073
0
Cr3N2
0.032212
[ "Cr", "Cr", "Cr", "Cr", "Cr", "Cr", "N", "N", "N", "N" ]
167
300.182971
0
0.006817
0.000003
null
null
0.00001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6471643859113148, 3.930582871387236, -2.030513078023812], [4.261763980214921, -0.0, -2.030513078023812], [-0.0, -0.0, -5.4876805]], "pbc": [true, true, true], "a": 4.7207643007338405, "b": 4.72076430073384, "c": 5.487...
[ "Cr", "N" ]
10
mp-1183305
-0.515338
0
BaSrHg2
0.016308
[ "Ba", "Sr", "Hg", "Hg" ]
225
28.662557
0
0.007193
0.00006
null
null
0.000003
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6850656385170373, 4.766085358959346, 2.9186193000000005], [1.6850656385170373, 4.766085358959346, -2.9186192999999996], [-3.3701312770340737, 4.766085358959346, -0.0]], "pbc": [true, true, true], "a": 5.8372386, "b": ...
[ "Ba", "Hg", "Sr" ]
4
mp-1221656
-0.468009
0
MnAl2Ni
0
[ "Mn", "Al", "Al", "Ni" ]
123
148.204361
0
0.000887
-0.000008
null
null
0.057276
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.804495, 0.0, 1.7172579124873782e-16], [4.509971930404879e-16, 2.804495, 1.7172579124873782e-16], [0.0, 0.0, 6.406945]], "pbc": [true, true, true], "a": 2.804495, "b": 2.804495, "c": 6.406945, "alpha": 90.0, "beta": 90...
[ "Al", "Mn", "Ni" ]
4
mp-632286
0.058885
0
Sb
0.058885
[ "Sb", "Sb" ]
11
44.03413
0.041362
0.006747
0.000468
null
null
0.000006
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.086996212460984e-16, 3.163313577782071, 0.09165079105274393], [4.343764, -0.0, 2.659788339425752e-16], [-0.0, -0.0, -4.40773884]], "pbc": [true, true, true], "a": 3.164641, "b": 4.343764, "c": 4.40773884, "alpha": 90....
[ "Sb" ]
2
mp-1216765
-0.135247
0
V2Co9W
0.007859
[ "V", "V", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "W" ]
160
260.157465
0
0.018151
0.000024
null
null
0.004418
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.953065680495312, 4.224647782805581, -1.8660050963719952], [4.654257668102694, -0.0, -1.8660050963719952], [-0.0, -0.0, -6.73741222]], "pbc": [true, true, true], "a": 5.0143882439215846, "b": 5.0143882439215846, "c": 6...
[ "Co", "V", "W" ]
12
mp-1185750
-0.234271
0
Mg2AgHg
0
[ "Mg", "Mg", "Ag", "Hg" ]
225
55.040196
0
0.00599
-0.000008
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3908170097973318, 3.9338245560691605, 2.4089657250000003], [1.3908170097973318, 3.9338245560691605, -2.4089657249999994], [-2.781634019594663, 3.9338245560691605, -0.0]], "pbc": [true, true, true], "a": 4.817931449999...
[ "Ag", "Hg", "Mg" ]
4
mp-1222453
-3.135026
0.0002
LiLa4CuO8
0.046671
[ "Li", "La", "La", "La", "La", "Cu", "O", "O", "O", "O", "O", "O", "O", "O" ]
12
137.027627
0
0.00504
0.002812
null
null
0.000003
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.074910017066423, 3.661686893529084, 0.0], [-5.699323276794714, -3.661686893529084, -1.8872606389158368], [0.0, 0.0, 7.56149593]], "pbc": [true, true, true], "a": 3.8162000014454707, "b": 7.03221085, "c": 7.56149593, ...
[ "Cu", "La", "Li", "O" ]
14
mp-1095673
-0.337199
0
CrCoSi
0.079815
[ "Cr", "Cr", "Cr", "Cr", "Co", "Co", "Co", "Co", "Si", "Si", "Si", "Si" ]
62
219.167394
0
0.006014
0.00004
null
null
0.028613
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.600665, 0.0, 2.204771433525952e-16], [9.25575896615834e-16, 5.75563, 3.52430692828824e-16], [0.0, 0.0, 6.717161]], "pbc": [true, true, true], "a": 3.600665, "b": 5.75563, "c": 6.717161, "alpha": 90.0, "beta": 90.0, "g...
[ "Co", "Cr", "Si" ]
12
mp-1221275
-0.278449
0
Na2Zn3GeAs4
0.042602
[ "Na", "Na", "Zn", "Zn", "Zn", "Ge", "As", "As", "As", "As" ]
8
37.812943
0.108882
0.011395
0.001465
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.0925669257503534, -3.9841238875620992, -0.0], [-0.0, -0.0, 7.17896092], [-7.810480638046622, -0.0, -3.5584745918082548]], "pbc": [true, true, true], "a": 4.131216000003693, "b": 7.17896092, "c": 8.5829103, "alpha": 11...
[ "As", "Ge", "Na", "Zn" ]
10
mp-1103567
-0.652526
0
Zr4NiP
0.074203
[ "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Zr", "Ni", "Ni", "P", "P" ]
124
131.514117
0
0.009608
0.000037
null
null
0.000004
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.0, -0.0, 5.355384], [6.482559, -0.0, 3.9694225648169336e-16], [1.0424749955765126e-15, 6.482559, 3.9694225648169336e-16]], "pbc": [true, true, true], "a": 5.355384, "b": 6.482559, "c": 6.482559, "alpha": 90.0, "beta"...
[ "Ni", "P", "Zr" ]
12
mp-1227325
-2.685521
1.9918
BaSrMgTeO6
0.007189
[ "Ba", "Sr", "Mg", "Te", "O", "O", "O", "O", "O", "O" ]
216
105.656227
0
0.001141
1.987498
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6593072139921687, 4.693229532342481, 2.8740044000000005], [1.6593072139921687, 4.693229532342481, -2.8740043999999996], [-3.318614427984337, 4.693229532342481, -0.0]], "pbc": [true, true, true], "a": 5.7480088, "b": 5...
[ "Ba", "Mg", "O", "Sr", "Te" ]
10
mp-6732
-2.94292
0
La2MgIrO6
0
[ "La", "La", "La", "La", "Mg", "Mg", "Ir", "Ir", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
14
163.252389
0
0.015715
0.000172
null
null
0.007846
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.80611760788809e-16, 4.582737830763643, 3.2156989441502053], [5.717538, -0.0, 3.50098230535168e-16], [-2.80611760788809e-16, 4.582737830763643, -6.513030575849795]], "pbc": [true, true, true], "a": 5.5984110000000005,...
[ "Ir", "La", "Mg", "O" ]
20
mp-768221
-2.773301
3.1467
YBiO3
0.033022
[ "Y", "Y", "Bi", "Bi", "O", "O", "O", "O", "O", "O" ]
161
110.442291
0
0.007122
2.852395
null
null
0.000002
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.8040438858440775, 4.938751657218325, -2.9452967288006757], [5.257931368297626, -0.0, -2.9452967288006757], [-0.0, -0.0, -6.16586669]], "pbc": [true, true, true], "a": 6.026658700674206, "b": 6.026658700674206, "c": 6....
[ "Bi", "O", "Y" ]
10
mp-21419
0.018563
0
CeMg2
0.043637
[ "Ce", "Ce", "Mg", "Mg", "Mg", "Mg" ]
227
34.303877
0
0.001382
0.000075
null
null
0.013397
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.7606001461817598, 4.979729209292596, 3.049448905000001], [1.7606001461817598, 4.979729209292596, -3.0494489049999993], [-3.521200292363519, 4.979729209292596, -0.0]], "pbc": [true, true, true], "a": 6.09889781, "b": 6...
[ "Ce", "Mg" ]
6
mp-11258
-0.85406
0
TbAu
0.020839
[ "Tb", "Au" ]
221
78.429911
0
0.001301
0.000009
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.622075, 0.0, 2.2178812775108249e-16], [5.824740846327503e-16, 3.622075, 2.2178812775108249e-16], [0.0, 0.0, 3.622075]], "pbc": [true, true, true], "a": 3.622075, "b": 3.622075, "c": 3.622075, "alpha": 90.0, "beta": 90...
[ "Au", "Tb" ]
2
mp-850956
-2.06195
0.0755
Li2Mn3Cr3O12
0.074943
[ "Li", "Li", "Mn", "Mn", "Mn", "Cr", "Cr", "Cr", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
10
87.888518
0
0.014305
0.1527
null
null
0.075952
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.960825403722993e-16, -4.835394835122151, -1.6742754932776251], [0.0, 0.0, 5.25815481], [-8.803145, 0.0, -5.390371673340014e-16]], "pbc": [true, true, true], "a": 5.117054000000001, "b": 5.25815481, "c": 8.803145, "alp...
[ "Cr", "Li", "Mn", "O" ]
20
mp-849731
-2.740893
1.3877
LiTiV2O6
0.072045
[ "Li", "O", "O", "O", "O", "O", "O", "Ti", "V", "V" ]
8
90.378268
0.091371
0.00234
1.209777
null
null
0.00001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.0246342144718388, 0.0, -0.0014665215333056203], [0.0, 0.0, 6.0251166], [1.5111456471709857, 6.11718937876421, -1.3913897238103405]], "pbc": [true, true, true], "a": 3.02463457, "b": 6.0251166, "c": 6.452870092149267,...
[ "Li", "O", "Ti", "V" ]
10
mp-559847
-0.548182
1.2689
Ag5P(S2Cl)2
0
[ "Ag", "Ag", "Ag", "Ag", "Ag", "P", "S", "S", "S", "S", "Cl", "Cl" ]
38
35.799077
0
0.01078
1.228194
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.1083426770876086, -5.518290444944269, -7.902065263329202e-16], [-3.3441832829123914, 5.518290444944269, 3.951032631664601e-16], [0.0, 0.0, -7.487536]], "pbc": [true, true, true], "a": 6.333508003702796, "b": 6.452525...
[ "Ag", "Cl", "P", "S" ]
12
mp-1106203
-0.640792
0.2712
Ce(Tl3Te2)3
0.031282
[ "Ce", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "Te", "Te", "Te", "Te", "Te", "Te" ]
87
23.46591
0.012252
0.051804
-0.000017
null
null
0.001778
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4315673279233345, -7.559335205699231, 4.394150569071106], [7.940785661630539, -0.0, -4.394149601693008], [-2.4315673279233345, 7.559335205699231, 4.977926630928894]], "pbc": [true, true, true], "a": 9.075496, "b": 9.0...
[ "Ce", "Te", "Tl" ]
16
mp-754382
0.003787
16.5964
He
0.003787
[ "He" ]
191
74.337695
0
0.001368
0.001965
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -2.471234], [-1.357716924369357, -2.3516348692371554, -3.325447740092914e-16], [-1.3577172256306431, 2.3516348692371554, 1.662723870046457e-16]], "pbc": [true, true, true], "a": 2.471234, "b": 2.71543399936935...
[ "He" ]
1
mp-560262
-0.848908
0.1306
Zn(InS2)2
0.059375
[ "Zn", "Zn", "In", "In", "In", "In", "S", "S", "S", "S", "S", "S", "S", "S" ]
186
46.08783
0.844022
0.011002
0.026322
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.9623786227881141, -3.3989403469354134, -4.806443240613067e-16], [-1.962380127211886, 3.3989403469354134, 2.4032216203065333e-16], [0.0, 0.0, -25.309566]], "pbc": [true, true, true], "a": 3.924757997788042, "b": 3.924...
[ "In", "S", "Zn" ]
14
mp-21521
-1.540856
1.6807
Cs2PbO3
0
[ "Cs", "Cs", "Cs", "Cs", "Pb", "Pb", "O", "O", "O", "O", "O", "O" ]
36
35.146357
0
0.014941
1.361422
34.720261
0.347916
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -6.211602], [-2.5732298285091217, 6.531764096906908, 4.2987306769381204e-16], [7.02035996, 0.0, 4.2987306769381204e-16]], "pbc": [true, true, true], "a": 6.211602, "b": 7.0203599599999995, "c": 7.02035996, "al...
[ "Cs", "O", "Pb" ]
12
mp-1018020
-0.363437
0
NiAgSe2
0.077254
[ "Ni", "Ag", "Se", "Se" ]
160
66.913936
0.139124
0.003978
0.000172
71.609222
0.378639
0.001318
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6428132858298046, 3.1176965937223753, -0.9166171551108278], [3.524041365053342, -0.0, -0.9166171551108278], [-0.0, -0.0, -7.23260333]], "pbc": [true, true, true], "a": 3.641298470552845, "b": 3.641298470552845, "c": 7...
[ "Ag", "Ni", "Se" ]
4
mp-570558
-2.021577
0
Rb2NbCl6
0
[ "Rb", "Rb", "Nb", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
139
10.294937
0
0.018796
0.00004
9.58403
0.315622
0.003833
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-4.1427473323582475, -5.951826193757987, -0.22519103128304074], [-2.204078370686777, 5.951826193757987, -3.51498292935848], [6.346825703045024, 0.0, -3.51498292935848]], "pbc": [true, true, true], "a": 7.255156890173732...
[ "Cl", "Nb", "Rb" ]
9
mp-1227213
-0.120881
0
Ce4UC10
0.072775
[ "Ce", "Ce", "Ce", "Ce", "U", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C" ]
71
120.031851
0
0.019195
0.000139
null
null
0.012379
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.665443067016554, 0.0, 0.6991946192701126], [-0.37180006959583634, 5.905847520575567, -1.9491168121959646], [0.37180006959583634, -5.905847520575567, -8.008295717804035]], "pbc": [true, true, true], "a": 3.731534, "b"...
[ "C", "Ce", "U" ]
15
mvc-16572
-2.609684
1.1044
CaMoO3
0.009695
[ "Ca", "Ca", "Ca", "Ca", "Mo", "Mo", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2
159.682571
0
0.007668
1.114087
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.504764876790176, 0.0, 0.010557077353285023], [0.07269133840634054, 5.729820589978182, 0.019707692936817324], [0.0, 0.0, 7.98621926]], "pbc": [true, true, true], "a": 5.504775, "b": 5.73031556, "c": 7.98621926, "alpha"...
[ "Ca", "Mo", "O" ]
20
mp-864657
-1.645124
2.2173
HoI3
0
[ "Ho", "Ho", "I", "I", "I", "I", "I", "I" ]
194
4.466138
0
0.018424
2.214286
3.01676
0.247532
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -3.978067], [-5.878534241919963, -10.181919418792011, -1.4398255093480844e-15], [-5.878533268080037, 10.181919418792011, 7.199127546740422e-16]], "pbc": [true, true, true], "a": 3.978067, "b": 11.7570679969199...
[ "Ho", "I" ]
8
mp-865730
-0.350654
0
TiZnAu2
0
[ "Ti", "Zn", "Au", "Au" ]
225
129.322909
0
0.004266
0.000035
134.881281
0.408947
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3159822419986134, 3.7221598689531827, 2.2793481050000004], [1.3159822419986134, 3.7221598689531827, -2.2793481049999995], [-2.6319644839972263, 3.7221598689531827, -0.0]], "pbc": [true, true, true], "a": 4.55869621, "...
[ "Au", "Ti", "Zn" ]
4
mp-1177618
-2.306694
1.7173
Li3MnCr3O8
0.017146
[ "Li", "Li", "Li", "Mn", "Cr", "Cr", "Cr", "O", "O", "O", "O", "O", "O", "O", "O" ]
166
116.753046
0.000027
0.017778
1.557959
null
null
0.081297
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.3312610707648673e-05, -5.916093265396951, 0.00022388944724127668], [-5.12345479192203, 2.9580466326984753, -1.0132675464902263e-05], [3.415644298818256, 0.0, -4.869818704698771]], "pbc": [true, true, true], "a": 5.91...
[ "Cr", "Li", "Mn", "O" ]
15
mp-1211294
-1.024994
0
La3NbSb5
0.016649
[ "La", "La", "La", "La", "La", "La", "Nb", "Nb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb" ]
193
65.490959
0
0.026395
0.000105
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -6.324874], [-4.787029643017582, -8.291379381171197, -1.1724842803343935e-15], [-4.787031066982418, 8.291379381171197, 5.862421401671967e-16]], "pbc": [true, true, true], "a": 6.324874, "b": 9.574059998017555,...
[ "La", "Nb", "Sb" ]
18
mp-37045
-2.308335
0
Ce2SmS4
0.025088
[ "Ce", "Ce", "Ce", "Ce", "Sm", "Sm", "S", "S", "S", "S", "S", "S", "S", "S" ]
122
77.676782
0
0.007058
0.000163
null
null
0.018707
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.5067803684961336, -6.040317486995912, -2.4076494163880824], [-3.4487370535286197, 6.040317486995912, -2.4900797168059587], [6.955517422024753, 0.0, -2.4900797168059587]], "pbc": [true, true, true], "a": 7.38780885031...
[ "Ce", "S", "Sm" ]
14
mp-753776
-1.121876
0
Li4SbS4
0.073375
[ "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Li", "Sb", "Sb", "S", "S", "S", "S", "S", "S", "S", "S" ]
63
28.86094
0
0.021812
0.000305
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.9565059328203676, 6.823487156109741, 4.219031777678198e-16], [6.89020178, 0.0, 4.219031777678198e-16], [0.0, 0.0, -8.001817]], "pbc": [true, true, true], "a": 6.89020178, "b": 6.89020178, "c": 8.001817, "alpha": 90.0...
[ "Li", "S", "Sb" ]
18
mp-1668
-0.811231
0
YbAu2
0
[ "Yb", "Au", "Au" ]
139
68.60564
0
0.002743
0.000061
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5035967430350152, -0.0, 1.3363700424459704], [0.5097290074679298, -3.466318865417797, -1.3363700424459704], [-0.5097290074679298, 3.466318865417797, -3.92455117755403]], "pbc": [true, true, true], "a": 3.7498099989402...
[ "Au", "Yb" ]
3
mp-867270
-0.591862
0
Be2CoPt
0
[ "Be", "Be", "Co", "Pt" ]
225
220.695785
0
0.001105
-0.000023
206.711434
0.272582
0.000002
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.1130379325915571, 3.148146679413381, 1.9278382500000004], [1.1130379325915571, 3.148146679413381, -1.9278382499999995], [-2.226075865183114, 3.148146679413381, -0.0]], "pbc": [true, true, true], "a": 3.8556765, "b": 3...
[ "Be", "Co", "Pt" ]
4
mp-16180
-2.153975
3.1257
Na6S2O9
0
[ "Na", "Na", "Na", "Na", "Na", "Na", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
225
38.778486
0
0.003063
2.668085
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.996955086355026, 5.6482419331464255, 3.4588276700000007], [1.996955086355026, 5.6482419331464255, -3.458827669999999], [-3.993910172710051, 5.6482419331464255, -0.0]], "pbc": [true, true, true], "a": 6.91765534, "b": ...
[ "Na", "O", "S" ]
17
mp-1094439
-0.059819
0
MgZn2
0.073279
[ "Mg", "Mg", "Zn", "Zn", "Zn", "Zn" ]
63
56.103538
0.113327
0.00865
-0.000037
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.5779997768887011, 2.8970187428527607, 9.245028937161387e-16], [-0.0, -0.0, 4.642417], [6.971139243111299, -2.8970187428527607, -4.622514468580694e-16]], "pbc": [true, true, true], "a": 2.954115999503672, "b": 4.642417...
[ "Mg", "Zn" ]
6
mp-30354
-0.198988
0
ScAg4
0
[ "Sc", "Ag", "Ag", "Ag", "Ag" ]
87
87.285526
0
0.008629
0.000049
92.303509
0.323222
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.4002229891628764, 3.507009520301831, -1.6444642091143031], [1.4002229891628764, 3.507009520301831, 3.513447600885697], [5.091953319304194, -0.0, -0.8222321045571516]], "pbc": [true, true, true], "a": 4.118738002097952...
[ "Ag", "Sc" ]
5
mp-1080622
-2.163919
0
KRhF6
0
[ "K", "Rh", "F", "F", "F", "F", "F", "F" ]
148
16.61167
0
0.014279
0.000312
null
null
0.017691
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.7891198372178433, -4.8723826382965685, 0.686906455712776], [-4.935871016493902, -0.0, 0.686906455712776], [-0.0, -0.0, -4.98343832]], "pbc": [true, true, true], "a": 4.98343889, "b": 4.98343889, "c": 4.98343832, "alph...
[ "F", "K", "Rh" ]
8
mp-30349
-0.274711
0
Li2AgPb
0
[ "Li", "Li", "Ag", "Pb" ]
216
40.52899
0
0.001794
-0
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3819878230707228, 3.9088518448421703, 2.3936731250000003], [1.3819878230707228, 3.9088518448421703, -2.3936731249999994], [-2.763975646141445, 3.9088518448421703, -0.0]], "pbc": [true, true, true], "a": 4.78734625, "b...
[ "Ag", "Li", "Pb" ]
4
mp-1221781
-0.412022
0.0229
MnInCuTe3
0.00987
[ "Mn", "In", "Cu", "Te", "Te", "Te" ]
8
40.092754
0
0.014896
0.000557
null
null
0.02669
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.284222188216285, -0.0, 1.3011710556050091], [0.7753957307621421, -5.675940244346053, -2.5530598610147597], [-0.7753957307621421, 5.675940244346053, -5.150620648985241]], "pbc": [true, true, true], "a": 4.47745529, "b"...
[ "Cu", "In", "Mn", "Te" ]
6
mp-866153
-0.98301
0
TiAlRh2
0
[ "Ti", "Al", "Rh", "Rh" ]
225
190.847089
0
0.004561
0.000054
193.194411
0.505373
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.2509376748833267, 3.538186051006932, 2.1666876100000003], [1.2509376748833267, 3.538186051006932, -2.1666876099999994], [-2.501875349766653, 3.538186051006932, -0.0]], "pbc": [true, true, true], "a": 4.33337522, "b": ...
[ "Al", "Rh", "Ti" ]
4
mp-776323
-2.301106
0.7748
Li2V5NiO12
0.064552
[ "Li", "Li", "V", "V", "V", "V", "V", "Ni", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
5
90.85243
0
0.007858
0.821861
null
null
0.028769
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -5.60124787], [-1.0087372446030767, -6.536311563313337, -2.108651554597292], [-6.613691834471353, 0.0, -2.108651554597292]], "pbc": [true, true, true], "a": 5.60124787, "b": 6.941709519999999, "c": 6.94170952,...
[ "Li", "Ni", "O", "V" ]
20
mp-1220006
-0.136869
0
Pr(InCu)6
0.010769
[ "Pr", "In", "In", "In", "In", "In", "In", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ]
71
74.20559
0
0.017295
0.000015
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.8664868938041417, 4.795314565180017, 2.19452620196388], [-1.8664868938041417, 4.795314565180017, -4.93565987803612], [-7.0377398352740865, 0.0, 1.144452509465566]], "pbc": [true, true, true], "a": 5.594171999042955, ...
[ "Cu", "In", "Pr" ]
13
mvc-15272
-0.785516
0
Ca2CoN2
0
[ "Ca", "Ca", "Ca", "Ca", "Co", "Co", "N", "N", "N", "N" ]
12
90.99528
0
0.005668
-0.000003
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.353535521308883, 4.352294361281215, 0.0], [-5.201025316092928, 0.0, -2.8640691255587614], [-5.201025316092928, 0.0, 3.8470969744412384]], "pbc": [true, true, true], "a": 4.9478879996724805, "b": 5.93747053, "c": 6.46...
[ "Ca", "Co", "N" ]
10
mp-1190311
-1.630749
3.7876
NaH2(SO2)2
0.034326
[ "Na", "Na", "H", "H", "H", "H", "S", "S", "S", "S", "O", "O", "O", "O", "O", "O", "O", "O" ]
5
18.003781
0
0.006918
3.671865
null
null
0.000004
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -5.47208302], [-2.644600973235323, 5.925245539900054, 0.0], [7.96007591350083, 0.0, 2.016025690276441]], "pbc": [true, true, true], "a": 5.47208302, "b": 6.488639997391033, "c": 8.21140476, "alpha": 113.272165...
[ "H", "Na", "O", "S" ]
18
mp-1070844
-1.23363
0
ThPt2
0
[ "Th", "Th", "Pt", "Pt", "Pt", "Pt" ]
139
156.772992
0
0.004169
0.000035
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.048094877341765, -0.0, 1.124905529616547], [0.312594564643136, -4.036007528996472, -1.124905529616547], [-0.312594564643136, 4.036007528996472, -6.721302050383453]], "pbc": [true, true, true], "a": 4.201485997420738, ...
[ "Pt", "Th" ]
6
mp-30244
-2.28761
3.5667
Mg2H2O3
0.020142
[ "Mg", "Mg", "H", "H", "O", "O", "O" ]
164
51.086033
0.86963
0.008442
3.48644
51.125632
0.23613
0.000012
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.549813820338958, -2.6843566886267642, -3.795949937373892e-16], [-1.5498145296610422, 2.6843566886267642, 1.897974968686946e-16], [0.0, 0.0, -7.536972]], "pbc": [true, true, true], "a": 3.099627995338938, "b": 3.09962...
[ "H", "Mg", "O" ]
7
mp-1189549
-0.587777
3.5461
LiH2N
0.004425
[ "Li", "Li", "Li", "Li", "H", "H", "H", "H", "H", "H", "H", "H", "N", "N", "N", "N" ]
70
23.197979
0
0.004827
3.209398
null
null
0.000003
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.7990469265336989, 4.430611458934875, -1.8442045426504392], [4.502087725805437, 0.0, -1.8442045426504392], [-3.703040799271738, -4.430611458934875, -2.6757427146991217]], "pbc": [true, true, true], "a": 4.865170530000...
[ "H", "Li", "N" ]
16
mp-541150
-2.108862
0
BaMn4O8
0.058587
[ "Ba", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O" ]
87
126.096308
0.000001
0.03222
0.000277
null
null
0.092691
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.671396216087671, 3.010584874912528, -0.705660905409872], [0.671396216087671, 3.010584874912528, 6.388647004590128], [7.085528589564268, -0.0, -0.352830452704936]], "pbc": [true, true, true], "a": 3.164229998191156, "b...
[ "Ba", "Mn", "O" ]
13
mp-1220096
-0.043844
0
NdTiFe11C
0.07187
[ "Nd", "Ti", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "C" ]
44
140.769375
0
0.006122
0.000009
null
null
0.124086
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.584267390680568, -0.0, -1.879701313419705], [2.3056085004259295, 6.041690930300221, -0.9069866084477848], [4.584267390680568, -0.0, 4.650266876580295]], "pbc": [true, true, true], "a": 4.954672999999999, "b": 6.529968...
[ "C", "Fe", "Nd", "Ti" ]
14
mp-9676
-0.500323
1.0602
K2NaGaAs2
0
[ "K", "K", "K", "K", "Na", "Na", "Ga", "Ga", "As", "As", "As", "As" ]
72
23.87999
0
0.020683
0.715077
null
null
0.000002
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.0260835665505375, 6.087456446983854, 2.4850468631989227], [-6.2864739279119695, 0.0, -2.595704609067126], [1.0260835665505375, -6.087456446983854, 6.425334676801077]], "pbc": [true, true, true], "a": 6.65473000141742...
[ "As", "Ga", "K", "Na" ]
12
mp-1224007
-2.528745
2.7065
K2NaMo(OF)3
0.022132
[ "K", "K", "Na", "Mo", "O", "O", "O", "F", "F", "F" ]
42
47.990712
0
0.007455
3.064887
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4207407579350084, -4.946287046370648, 0.12048777624176399], [-0.0, -0.0, -6.01512595], [1.8657198914040716, 4.946287046370648, 2.947319086378385]], "pbc": [true, true, true], "a": 6.015125948998535, "b": 6.01512595, "...
[ "F", "K", "Mo", "Na", "O" ]
10
mp-1293376
-1.673588
0
FeRe(PbO3)2
0.078241
[ "Fe", "Re", "Pb", "Pb", "O", "O", "O", "O", "O", "O" ]
79
120.393134
0
0.006208
-0.000046
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-4.9287019245366235, 0.0, -2.8324073122401554], [3.2805565690975858, 4.646385093900688, -0.01895407661940407], [1.6481453554390377, -4.646385093900688, -2.837140411140441]], "pbc": [true, true, true], "a": 5.68459619, "...
[ "Fe", "O", "Pb", "Re" ]
10
mp-998429
-1.859758
1.8303
NiAgF3
0.025468
[ "Ni", "Ni", "Ag", "Ag", "F", "F", "F", "F", "F", "F" ]
63
81.643336
0.002048
0.004638
1.801938
null
null
0.03145
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.8192580330876451, -2.9367246024760396, -6.9475957914853455e-16], [-4.853884456912355, 2.9367246024760396, 3.4737978957426728e-16], [0.0, 0.0, -7.633911]], "pbc": [true, true, true], "a": 3.0488580018699936, "b": 5.67...
[ "Ag", "F", "Ni" ]
10
mp-1185393
-0.590665
0
LiLuRh2
0.018547
[ "Li", "Lu", "Rh", "Rh" ]
225
115.821287
0
0.005175
0.00001
null
null
0.000003
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.2944793941391581, 3.661340630808209, 2.2421040800000003], [1.2944793941391581, 3.661340630808209, -2.2421040799999994], [-2.588958788278316, 3.661340630808209, -0.0]], "pbc": [true, true, true], "a": 4.48420816, "b": ...
[ "Li", "Lu", "Rh" ]
4
mp-1179515
-0.470876
0
Sc3RuC4
0
[ "C", "C", "C", "C", "Ru", "Sc", "Sc", "Sc" ]
12
192.606724
0
0.008626
0.000095
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -3.330456485], [-1.5331156231470882, 4.231599353341898, 0.0], [6.606441254430358, 0.0, 1.6626795357544146]], "pbc": [true, true, true], "a": 3.330456485, "b": 4.500764001938032, "c": 6.812456919999999, "alpha"...
[ "C", "Ru", "Sc" ]
8
mp-1103290
-0.306338
5.7238
Mg(BH4)2
0.043721
[ "Mg", "B", "B", "H", "H", "H", "H", "H", "H", "H", "H" ]
164
17.559653
0.342203
0.008692
5.652827
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.1385121881860676, -3.704011325851883, -5.237843286110625e-16], [-2.138511431813932, 3.704011325851883, 2.6189216430553124e-16], [0.0, 0.0, -5.365883]], "pbc": [true, true, true], "a": 4.27702399818605, "b": 4.2770236...
[ "B", "H", "Mg" ]
11
mp-1017981
0.001089
0
Hg
0.001089
[ "Hg" ]
229
9.153051
0
0.005083
0.0002
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.6048313785148318, -2.779649484552284, -1.1347871505031293], [-1.6048313774475336, 2.779649484552284, -1.1347871497484354], [3.2096627559623654, 0.0, -1.1347871497484354]], "pbc": [true, true, true], "a": 3.4043614507...
[ "Hg" ]
1
mp-1186338
-0.4487
0
NdTmIn2
0.005068
[ "Nd", "Tm", "In", "In" ]
225
56.290389
0
0.00754
0.000086
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.5527290990816114, 4.391781101225144, 2.6894056900000005], [1.5527290990816114, 4.391781101225144, -2.6894056899999996], [-3.1054581981632223, 4.391781101225144, -0.0]], "pbc": [true, true, true], "a": 5.37881138, "b":...
[ "In", "Nd", "Tm" ]
4
mp-12802
-0.189439
0
AlCu3
0
[ "Al", "Al", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ]
59
130.33257
0
0.007075
0.000024
133.027786
0.34575
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.239885, 0.0, 2.596180797001438e-16], [7.259559334293786e-16, 4.514307, 2.764215808959245e-16], [0.0, 0.0, 5.181486]], "pbc": [true, true, true], "a": 4.239885, "b": 4.514307, "c": 5.181486, "alpha": 90.0, "beta": 90.0...
[ "Al", "Cu" ]
8
mp-763609
-2.06226
0.7011
Li4Mn5O10
0.070068
[ "Li", "Li", "Li", "Li", "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
1
91.241865
0
0.01688
0.647161
null
null
0.092213
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-5.193396601260063, 0.0, -0.06416750633639208], [-0.2967877026399473, 4.96710183143026, -1.6302319209443619], [0.0, 0.0, -7.98751745]], "pbc": [true, true, true], "a": 5.193793, "b": 5.236204699999999, "c": 7.98751745, ...
[ "Li", "Mn", "O" ]
19
mp-866116
-0.394906
0
HoTaRu2
0
[ "Ho", "Ta", "Ru", "Ru" ]
225
200.385968
0
0.003328
-0.000008
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.333583864807122, 3.7719447763443195, 2.3098350100000005], [1.333583864807122, 3.7719447763443195, -2.3098350099999996], [-2.6671677296142438, 3.7719447763443195, -0.0]], "pbc": [true, true, true], "a": 4.61967002, "b"...
[ "Ho", "Ru", "Ta" ]
4
mp-555358
-1.620708
0
Ba2UCu2S5
0
[ "Ba", "Ba", "U", "Cu", "Cu", "S", "S", "S", "S", "S" ]
12
54.091396
0.001435
0.017627
0.000142
null
null
0.000419
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.27853896299691, 3.8678131739606347, 0.0], [-6.489689054789003, 0.0, -3.0177785675265425], [-6.489689054789003, 0.0, 6.365372662473456]], "pbc": [true, true, true], "a": 4.073652001406681, "b": 7.15702812, "c": 9.0903...
[ "Ba", "Cu", "S", "U" ]
10
mp-780883
-2.528338
0.1125
Mn3(OF2)2
0.052488
[ "Mn", "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "F", "F", "F", "F", "F", "F", "F", "F" ]
12
94.441001
0.253367
0.013153
0.137418
null
null
0.117956
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.9516941787038923, -5.514448103745567, -1.558776241996472], [-5.595968164552221, 0.0, -1.558776241996472], [0.0, 0.0, -7.14321147]], "pbc": [true, true, true], "a": 5.809013949999999, "b": 5.809013949999999, "c": 7.14...
[ "F", "Mn", "O" ]
18
mp-1222671
-0.289977
0
Li2CdIn
0
[ "Li", "Li", "Cd", "In" ]
216
34.358654
0
0.005203
0.000035
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.389146865372377, 3.9291006742753747, 2.4060729500000004], [1.389146865372377, 3.9291006742753747, -2.4060729499999995], [-2.7782937307447537, 3.9291006742753747, -0.0]], "pbc": [true, true, true], "a": 4.8121459, "b":...
[ "Cd", "In", "Li" ]
4
mp-983229
-0.499349
0
Pm2ZnRh
0
[ "Pm", "Pm", "Zn", "Rh" ]
225
73.553996
0
0.006855
0.000035
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.4665838114561116, 4.1481254330361175, 2.5401976750000004], [1.4665838114561116, 4.1481254330361175, -2.5401976749999995], [-2.9331676229122228, 4.1481254330361175, -0.0]], "pbc": [true, true, true], "a": 5.08039535, "...
[ "Pm", "Rh", "Zn" ]
4
mvc-16811
-1.994743
0.015
LiMn2O4
0.073554
[ "Li", "Mn", "Mn", "O", "O", "O", "O" ]
10
84.611465
0
0.00672
0.003907
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.988166, 0.0, -1.8297239636104749e-16], [2.9472212753865053e-16, -4.813177607516674, -1.5686485321846524], [0.0, 0.0, 5.27374758]], "pbc": [true, true, true], "a": 2.988166, "b": 5.062345, "c": 5.27374758, "alpha": 10...
[ "Li", "Mn", "O" ]
7
mp-1103015
-0.114235
0
TmFe3
0
[ "Tm", "Tm", "Tm", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe", "Fe" ]
166
115.098901
0
0.021442
-0.000004
null
null
0.090858
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.183156507131289, -4.311473924341331, -1.5012987089270533], [-4.832699011412249, 0.0, -1.5012987089270533], [0.0, 0.0, -8.52890658]], "pbc": [true, true, true], "a": 5.06052147, "b": 5.06052147, "c": 8.52890658, "alph...
[ "Fe", "Tm" ]
12
mp-1219188
-0.735106
0
Sm2NiGe3
0.044361
[ "Sm", "Sm", "Ni", "Ge", "Ge", "Ge" ]
25
75.814433
0.00124
0.008367
-0.000005
null
null
0.000017
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.163993, 0.0, 2.549710349560992e-16], [6.789186859332671e-16, 4.221809114309689, 0.00021919582302839076], [0.0, 0.0, 7.14678434]], "pbc": [true, true, true], "a": 4.163993, "b": 4.22180912, "c": 7.14678434, "alpha": 89...
[ "Ge", "Ni", "Sm" ]
6
mp-159
0.00901
0
Nd
0.00901
[ "Nd" ]
225
33.47377
0
0.00655
0.000137
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.0646805145331557, 3.011371246494307, 1.8440807450000005], [1.0646805145331557, 3.011371246494307, -1.8440807449999996], [-2.129361029066311, 3.011371246494307, -0.0]], "pbc": [true, true, true], "a": 3.688161489999999...
[ "Nd" ]
1
mp-2694
-0.501039
0
LaAl2
0
[ "La", "La", "Al", "Al", "Al", "Al" ]
227
67.359618
0
0.001834
0.000091
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.6622212913263579, 4.701471787718109, 2.8790517300000005], [1.6622212913263579, 4.701471787718109, -2.8790517299999996], [-3.3244425826527153, 4.701471787718109, -0.0]], "pbc": [true, true, true], "a": 5.75810346, "b":...
[ "Al", "La" ]
6
mp-1223095
-3.16795
2.1281
La2Ti3(BiO6)2
0.021385
[ "La", "La", "Ti", "Ti", "Ti", "Bi", "Bi", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
42
133.222393
0.525107
0.000886
2.149729
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.4417759176726399, 3.8262168956783116, -0.0052523888917852535], [0.0, 0.0, -3.85163982], [-16.348525712185353, -3.8262168956783116, 1.9284461072878654]], "pbc": [true, true, true], "a": 3.8516398172465123, "b": 3.8516...
[ "Bi", "La", "O", "Ti" ]
19
mp-19086
-2.051543
0.5262
BaCoO2
0.00247
[ "Ba", "Ba", "Ba", "Co", "Co", "Co", "O", "O", "O", "O", "O", "O" ]
152
76.424487
0
0.017117
0.004252
78.736361
0.32829
0.044442
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.957161039925196, -5.121953069250487, -7.242955396208561e-16], [-2.9571608700748038, 5.121953069250487, 3.6214776981042803e-16], [0.0, 0.0, -6.893892]], "pbc": [true, true, true], "a": 5.914321994925196, "b": 5.914321...
[ "Ba", "Co", "O" ]
12
mp-754556
-0.974297
0.7191
Nb3N5
0.021783
[ "Nb", "Nb", "Nb", "Nb", "Nb", "Nb", "N", "N", "N", "N", "N", "N", "N", "N", "N", "N" ]
63
212.097246
0
0.01038
0.716432
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.3807977397443487, -3.6687233535102304, -6.814208045896167e-16], [-4.1834253902556515, 3.6687233535102304, 3.4071040229480835e-16], [0.0, 0.0, -10.401358]], "pbc": [true, true, true], "a": 3.919966000193682, "b": 5.56...
[ "N", "Nb" ]
16
mp-569696
-0.496764
0
La(AlGa)2
0
[ "La", "Al", "Al", "Ga", "Ga" ]
139
73.23535
0
0.001433
0.000032
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.042324597728872, -0.0, 1.4496552608890907], [0.5198742270426878, -4.008755285803893, -1.4496552608890907], [-0.5198742270426878, 4.008755285803893, -4.91112892911091]], "pbc": [true, true, true], "a": 4.29440199897812...
[ "Al", "Ga", "La" ]
5
mp-1185121
-0.298629
0
LaZn3
0.054624
[ "La", "La", "Zn", "Zn", "Zn", "Zn", "Zn", "Zn" ]
194
59.395972
0.000002
0.012144
0.00001
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -4.463609], [-3.31384804515983, -5.739753078672024, -8.116586581903504e-16], [-3.31384786484017, 5.739753078672024, 4.058293290951752e-16]], "pbc": [true, true, true], "a": 4.463609, "b": 6.62769600015983, "c"...
[ "La", "Zn" ]
8
mp-755142
-3.569738
3.3784
La2MgO4
0.069898
[ "La", "La", "La", "La", "Mg", "Mg", "O", "O", "O", "O", "O", "O", "O", "O" ]
64
133.118114
0
0.013846
3.287183
null
null
0.000003
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.2717258324167524, 5.0872525546996314, 8.366790985355622e-16], [-0.0, -0.0, 5.670196], [4.560277477583248, -5.0872525546996314, -4.183395492677811e-16]], "pbc": [true, true, true], "a": 5.5714339996959055, "b": 5.67019...
[ "La", "Mg", "O" ]
14
mp-25405
-2.155606
0.1784
LiCuPO4F
0.045485
[ "Li", "Li", "Cu", "Cu", "P", "P", "O", "O", "O", "O", "O", "O", "O", "O", "F", "F" ]
2
64.063167
0.031185
0.007935
0.0002
null
null
0.011373
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.95439915643405, 0.0, -1.6970882336303483], [-1.251645684946615, 4.917092563519008, -1.365961382518631], [0.0, 0.0, 7.25386293]], "pbc": [true, true, true], "a": 5.237001, "b": 5.25454724, "c": 7.25386293, "alpha": 105...
[ "Cu", "F", "Li", "O", "P" ]
16
mp-1209526
-0.904448
0
PrBPt2
0
[ "Pr", "Pr", "Pr", "B", "B", "B", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
180
141.059246
0
0.008387
0.000022
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.7610181956266633, -4.782223338617183, -6.762543222317734e-16], [-2.7610174043733364, 4.782223338617183, 3.381271611158867e-16], [0.0, 0.0, -7.993954]], "pbc": [true, true, true], "a": 5.522035995626649, "b": 5.522035...
[ "B", "Pr", "Pt" ]
12
mp-1186508
-0.545607
0
Pm2InSn
0
[ "Pm", "Pm", "In", "Sn" ]
225
58.645471
0
0.001722
0.000104
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.5755375235385416, 4.45629306763185, 2.7289110400000003], [1.5755375235385416, 4.45629306763185, -2.7289110399999994], [-3.1510750470770827, 4.45629306763185, -0.0]], "pbc": [true, true, true], "a": 5.457822080000001, ...
[ "In", "Pm", "Sn" ]
4
mp-1247173
-1.139962
0
Mg2Mn3AlS8
0.04581
[ "Mg", "Mg", "Mn", "Mn", "Mn", "Al", "S", "S", "S", "S", "S", "S", "S", "S" ]
166
61.515181
0
0.003345
0.002975
null
null
0.044036
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.0904135646317243, -5.949786020889382, -3.601581673458334], [-6.306609368238146, 0.0, -3.6018198110586193], [0.0, 0.0, -7.26287138]], "pbc": [true, true, true], "a": 7.26231183, "b": 7.26267359, "c": 7.26287138, "alph...
[ "Al", "Mg", "Mn", "S" ]
14
mp-1223096
-0.088597
0
La2TiCo16
0.002111
[ "La", "La", "Ti", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co", "Co" ]
160
148.028412
0
0.026631
0.000011
null
null
0.083191
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.6760721076759275, -6.305862553736725, -0.762187988704425], [-6.342000640198143, 0.0, -0.7621875439480561], [0.0, 0.0, -6.38763665]], "pbc": [true, true, true], "a": 6.387637009999998, "b": 6.387636650000001, "c": 6.3...
[ "Co", "La", "Ti" ]
19
mp-571249
0.01368
0
Tb
0.01368
[ "Tb", "Tb", "Tb", "Tb", "Tb", "Tb" ]
194
38.155569
0
0.00886
0.000052
null
null
0.002156
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.7880501914770097, -3.096993331856197, -4.3794589408185983e-16], [-1.7880494185229903, 3.096993331856197, 2.1897294704092991e-16], [0.0, 0.0, -17.367122]], "pbc": [true, true, true], "a": 3.5760999964769886, "b": 3.57...
[ "Tb" ]
6
mp-864734
-0.68879
0
HfInPd2
0
[ "Hf", "In", "Pd", "Pd" ]
225
137.709952
0
0.00568
0.00002
145.238066
0.40354
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3467449741119908, 3.80917001489396, 2.3326307200000005], [1.3467449741119908, 3.80917001489396, -2.3326307199999996], [-2.693489948223981, 3.80917001489396, -0.0]], "pbc": [true, true, true], "a": 4.665261440000001, "...
[ "Hf", "In", "Pd" ]
4
mp-1187348
-0.874713
0
TbHoRh2
0.008994
[ "Tb", "Ho", "Rh", "Rh" ]
225
110.736196
0
0.002485
-0.000009
null
null
0.000003
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.4003479744363954, 3.9607821949792847, 2.4254738400000004], [1.4003479744363954, 3.9607821949792847, -2.4254738399999995], [-2.8006959488727903, 3.9607821949792847, -0.0]], "pbc": [true, true, true], "a": 4.85094768, "...
[ "Ho", "Rh", "Tb" ]
4
mp-23353
-0.445614
0.8462
Cu2HgI4
0
[ "Cu", "Cu", "Hg", "I", "I", "I", "I" ]
121
16.354084
0
0.012723
0.459038
13.634475
0.244949
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.675540562000414, -0.0, 2.5100926847298615], [1.1101260259917745, -5.565912402951351, -2.5100926847298615], [-1.1101260259917745, 5.565912402951351, -5.161402115270138]], "pbc": [true, true, true], "a": 6.2058299974174...
[ "Cu", "Hg", "I" ]
7
mp-2090
-0.06793
0
FeCo
0
[ "Fe", "Co" ]
221
197.075476
0
0.003134
-0.000011
189.179698
0.293275
0.211367
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.843446, 0.0, 1.7411085212241725e-16], [4.572609915732433e-16, 2.843446, 1.7411085212241725e-16], [0.0, 0.0, 2.843446]], "pbc": [true, true, true], "a": 2.843446, "b": 2.843446, "c": 2.843446, "alpha": 90.0, "beta": 90...
[ "Co", "Fe" ]
2
mp-1217476
-1.112019
0
TbSi2IrRh
0
[ "Tb", "Si", "Si", "Ir", "Rh" ]
119
174.763602
0
0.000157
0.000003
null
null
0.000049
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8180738973386257, -0.0, 1.4434450448501455], [0.5457027946224233, -3.778875063491758, -1.4434450448501455], [-0.5457027946224233, 3.778875063491758, -4.3278941351498545]], "pbc": [true, true, true], "a": 4.08181600308...
[ "Ir", "Rh", "Si", "Tb" ]
5
mp-1232213
-1.855261
0.2214
YSe2
0.017414
[ "Y", "Y", "Se", "Se", "Se", "Se" ]
71
45.524591
0
0.017402
0.405368
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.44972738161016546, 3.9148002559346224, 1.1059811530214647], [-5.284954237759256, 0.0, -2.1490317717340215], [0.44972738161016546, -3.9148002559346224, 6.466982466978536]], "pbc": [true, true, true], "a": 4.0928120006...
[ "Se", "Y" ]
6
mp-1186713
0.03037
0
Pr3Dy
0.03037
[ "Pr", "Pr", "Pr", "Pr", "Pr", "Pr", "Dy", "Dy" ]
194
32.260507
0
0.026108
0.000177
null
null
0.001104
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -6.03207], [-3.6862003000563917, -6.384685519461338, -9.028585339492334e-16], [-3.686199109943608, 6.384685519461338, 4.514292669746167e-16]], "pbc": [true, true, true], "a": 6.03207, "b": 7.372400005056368, "...
[ "Dy", "Pr" ]
8
mp-1226069
-0.301105
0
Co3SiMo2
0
[ "Co", "Co", "Co", "Co", "Co", "Co", "Si", "Si", "Mo", "Mo", "Mo", "Mo" ]
194
264.264937
0
0.019963
-0.000013
null
null
0.007175
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.3843982066242617, -4.1298983582730475, -5.840090242835045e-16], [-2.384397373375738, 4.1298983582730475, 2.9200451214175227e-16], [0.0, 0.0, -7.40046]], "pbc": [true, true, true], "a": 4.7687959966242435, "b": 4.7687...
[ "Co", "Mo", "Si" ]
12
mp-1208115
-1.965253
2.3775
V2NO5
0.037641
[ "V", "V", "V", "V", "N", "N", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
12
14.592205
0
0.009427
2.171451
null
null
0.000006
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.0994094839953705, 3.4961443558590592, 0.0], [-5.009200076880803, -3.4961443558590592, -0.2023188229687585], [0.0, 0.0, 11.65516338]], "pbc": [true, true, true], "a": 3.6649320008022146, "b": 6.111959069999999, "c": 1...
[ "N", "O", "V" ]
16
mp-23206
-0.312472
0
BiPd
0.00836
[ "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Bi", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd", "Pd" ]
4
83.470478
0.001091
0.004989
-0.000029
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-9.048905953459943e-16, -5.626999877950547, -1.1041612568033394], [0.0, 0.0, 5.75015261], [-10.852241, 0.0, -6.645081102112835e-16]], "pbc": [true, true, true], "a": 5.734309, "b": 5.75015261, "c": 10.852241, "alpha": 9...
[ "Bi", "Pd" ]
16
mp-1187320
0.038913
0
Tb5Mg
0.067352
[ "Tb", "Tb", "Tb", "Tb", "Tb", "Mg" ]
38
37.432282
0
0.007692
0.000022
null
null
0.004474
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.6927981514985717, 3.525782992665363, 1.141137257066387e-15], [-0.0, -0.0, 5.640807], [8.625294688501429, -3.525782992665363, -5.705686285331935e-16]], "pbc": [true, true, true], "a": 3.5932040006223085, "b": 5.640807,...
[ "Mg", "Tb" ]
6
mp-866009
-0.497251
0
DyZrRu2
0.001464
[ "Dy", "Zr", "Ru", "Ru" ]
225
158.296656
0
0.007871
-0.000002
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3622739238878652, 3.853092517658864, 2.3595276500000004], [1.3622739238878652, 3.853092517658864, -2.3595276499999995], [-2.72454784777573, 3.853092517658864, -0.0]], "pbc": [true, true, true], "a": 4.7190553, "b": 4....
[ "Dy", "Ru", "Zr" ]
4
mp-1219358
-0.394496
0
ScAlFe
0
[ "Sc", "Sc", "Sc", "Sc", "Al", "Al", "Al", "Al", "Fe", "Fe", "Fe", "Fe" ]
38
102.364744
0
0.014491
0.000006
null
null
0.034307
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.47584074001355, 4.484814653250533, 6.325725039342282e-16], [-5.12293962, -0.0, -3.136895803929079e-16], [-0.0, -0.0, 8.369262]], "pbc": [true, true, true], "a": 5.122826353090795, "b": 5.12293962, "c": 8.369262, "alph...
[ "Al", "Fe", "Sc" ]
12
mp-753230
-1.836075
2.2938
LiFe(CO3)2
0.079192
[ "Li", "Li", "Fe", "Fe", "C", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
9
34.881285
0
0.01519
2.204756
null
null
0.040865
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.353902308385171, -4.821036982998622, -1.572160575481044], [-6.113943974295059, 0.0, -0.786080287740522], [0.0, 0.0, -8.30347605]], "pbc": [true, true, true], "a": 5.590612000841982, "b": 6.16427069, "c": 8.30347605, ...
[ "C", "Fe", "Li", "O" ]
20
mp-862560
-1.434959
0.208
Cu3Mo2(HO5)2
0.029643
[ "Cu", "Cu", "Cu", "Mo", "Mo", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
2
28.923785
0.008639
0.008393
0.211341
null
null
0.014101
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.180198339905248, 0.0, -1.5346445390916816], [-1.147736230889577, 5.410531296319897, -1.3203289324060177], [0.0, 0.0, 7.61052594]], "pbc": [true, true, true], "a": 5.402739, "b": 5.6863358900000005, "c": 7.61052594, "a...
[ "Cu", "H", "Mo", "O" ]
17
mp-1113480
-1.623649
0.9802
Cs2AgMoCl6
0.043438
[ "Cs", "Cs", "Ag", "Mo", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
225
32.035704
0
0.012501
0.808785
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.1490198172792234, 6.078345942809656, 3.722211510000001], [2.1490198172792234, 6.078345942809656, -3.7222115099999993], [-4.298039634558446, 6.078345942809656, -0.0]], "pbc": [true, true, true], "a": 7.44442302, "b": 7...
[ "Ag", "Cl", "Cs", "Mo" ]
10