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-1221227
-1.63746
0.2133
Na3MnCoNiO6
0.043001
[ "Na", "Na", "Na", "Mn", "Co", "Ni", "O", "O", "O", "O", "O", "O" ]
8
100.027488
0
0.014483
0.576968
null
null
0.070688
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.6030926479366805, -2.968642925961915, -0.0], [-0.0, -0.0, 5.63711369], [-7.607920271664841, -0.0, -2.400435474348391]], "pbc": [true, true, true], "a": 3.0292840018491165, "b": 5.63711369, "c": 7.977627550000001, "alp...
[ "Co", "Mn", "Na", "Ni", "O" ]
12
mp-974729
-0.314759
0
Nd(Al2Cu)4
0
[ "Nd", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Al", "Cu", "Cu", "Cu", "Cu" ]
139
94.080115
0
0.023284
0.000028
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.7137651647404306, 4.489418017781923, -1.98468204204301], [1.7137651647404306, 4.489418017781923, 4.82518155795699], [6.737173112560115, -0.0, -0.992341021021505]], "pbc": [true, true, true], "a": 5.199118000802711, "b...
[ "Al", "Cu", "Nd" ]
13
mp-1185360
-0.193761
0
LiMnIr2
0.018075
[ "Li", "Mn", "Ir", "Ir" ]
225
206.381562
0
0.001716
0.000003
null
null
0.040483
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.202165473957783, 3.400237434975552, 2.0822116800000003], [1.202165473957783, 3.400237434975552, -2.0822116799999995], [-2.4043309479155655, 3.400237434975552, -0.0]], "pbc": [true, true, true], "a": 4.16442336, "b": 4...
[ "Ir", "Li", "Mn" ]
4
mp-1188861
-0.584694
3.8556
LiCSN
0.048847
[ "Li", "Li", "Li", "Li", "C", "C", "C", "C", "S", "S", "S", "S", "N", "N", "N", "N" ]
62
24.972078
0
0.002367
3.7012
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.858783, 0.0, 2.36282312477711e-16], [8.596052379090893e-16, 5.345396, 3.2731110507875325e-16], [0.0, 0.0, 12.343091]], "pbc": [true, true, true], "a": 3.858783, "b": 5.345396, "c": 12.343091, "alpha": 90.0, "beta": 90...
[ "C", "Li", "N", "S" ]
16
mp-677272
-2.474759
0.4707
La2EuS4
0
[ "La", "La", "La", "La", "Eu", "Eu", "S", "S", "S", "S", "S", "S", "S", "S" ]
122
65.992807
0
0.011328
0.480415
null
null
0.006012
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.552553064305806, -6.184473513700286, -2.579065231082276], [-3.6068538461028594, 6.184473513700286, -2.502561904458862], [7.1594069104086655, 0.0, -2.502561904458862]], "pbc": [true, true, true], "a": 7.58418903921483...
[ "Eu", "La", "S" ]
14
mp-1104517
-0.641076
0
Yb3Ga9Pt2
0
[ "Yb", "Yb", "Yb", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Ga", "Pt", "Pt" ]
71
71.688793
0
0.021236
-0.000007
null
null
0.000008
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.8395895909099839, -4.061708764365852, -1.1329624234095252], [0.8395895909099839, -4.061708764365852, 7.0252925365904755], [-6.965556772097935, -4.061708764365852, 1.2412351767048513]], "pbc": [true, true, true], "a": ...
[ "Ga", "Pt", "Yb" ]
14
mp-561310
-2.160561
4.3134
NaLiCO3
0.009368
[ "Na", "Na", "Na", "Li", "Li", "Li", "C", "C", "C", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
189
44.84178
0
0.005824
4.240651
null
null
0.000015
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -3.403761], [-4.209181152839516, -7.290515265290421, -1.0309519709969671e-15], [-4.209180547160484, 7.290515265290421, 5.154759854984836e-16]], "pbc": [true, true, true], "a": 3.403761, "b": 8.41836200283951, ...
[ "C", "Li", "Na", "O" ]
18
mp-777964
-1.697508
0
Na2BiO3
0.033273
[ "Na", "Na", "Na", "Na", "Bi", "Bi", "O", "O", "O", "O", "O", "O" ]
12
64.974033
0.015092
0.008115
0.000354
null
null
0.000011
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -5.9525281], [-3.193113324634337, 4.9557746236824824, 1.0187247256923881], [5.895394373974704, 0.0, 1.0187247256923881]], "pbc": [true, true, true], "a": 5.9525281, "b": 5.98276482, "c": 5.982764819999999, "al...
[ "Bi", "Na", "O" ]
12
mp-1078776
-0.73661
1.4018
InBiS3
0.003336
[ "In", "In", "Bi", "Bi", "S", "S", "S", "S", "S", "S" ]
11
26.451643
0
0.012547
1.372922
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.935757, 0.0, -2.409956106135895e-16], [-1.0723804658924626e-15, -6.66852410858151, -0.15520477494968574], [0.0, 0.0, 9.94385815]], "pbc": [true, true, true], "a": 3.935757, "b": 6.67033, "c": 9.94385815, "alpha": 91....
[ "Bi", "In", "S" ]
10
mp-1217581
-0.521304
0
TbAlNi4
0
[ "Tb", "Al", "Ni", "Ni", "Ni", "Ni" ]
65
141.741511
0
0.010767
0.000007
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -4.004424], [-2.3220532050452727, 4.30534293237795, 2.9952510487472016e-16], [4.89161618, 0.0, 2.9952510487472016e-16]], "pbc": [true, true, true], "a": 4.004424, "b": 4.89161618, "c": 4.89161618, "alpha": 118...
[ "Al", "Ni", "Tb" ]
6
mp-1226849
-0.521159
0.5664
CdIn3Te4As
0.009405
[ "Cd", "In", "In", "In", "Te", "Te", "Te", "Te", "As" ]
1
23.91168
0
0.016934
0.54857
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-5.836009556221621, 0.0, 2.6218375543762686], [0.0, 0.0, 7.75471327], [-2.9077212768300473, 7.1639692971931686, 1.239649941516801]], "pbc": [true, true, true], "a": 6.397893379999999, "b": 7.75471327, "c": 7.83032764910...
[ "As", "Cd", "In", "Te" ]
9
mp-1188441
-0.08503
0
TiCu4
0
[ "Ti", "Ti", "Ti", "Ti", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu", "Cu" ]
62
138.239736
0
0.026079
0.000006
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.336205, 0.0, 2.6551597868483743e-16], [7.233652478407497e-16, 4.498197, 2.7543512789921133e-16], [0.0, 0.0, 13.031643]], "pbc": [true, true, true], "a": 4.336205, "b": 4.498197, "c": 13.031643, "alpha": 90.0, "beta": ...
[ "Cu", "Ti" ]
20
mp-2400
-1.078382
1.2566
NaS
0
[ "Na", "Na", "Na", "Na", "S", "S", "S", "S" ]
194
24.771967
0
0.009425
1.31063
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.2571550614561127, -3.9095071067577973, -5.528435144901272e-16], [-2.257154818543887, 3.9095071067577973, 2.764217572450636e-16], [0.0, 0.0, -10.284149]], "pbc": [true, true, true], "a": 4.514310001456111, "b": 4.5143...
[ "Na", "S" ]
8
mp-755297
-1.742646
2.5515
Li2CoO2
0.039063
[ "Li", "Li", "Co", "O", "O" ]
164
106.493306
0
0.002
2.390429
108.125426
0.329547
0.067993
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.576509746732727, -2.730595561091555, -3.861336462970987e-16], [-1.5765107532672729, 2.730595561091555, 1.9306682314854935e-16], [0.0, 0.0, -5.124253]], "pbc": [true, true, true], "a": 3.1530199967326866, "b": 3.15302...
[ "Co", "Li", "O" ]
5
mp-1112148
-1.157469
1.4011
Cs2NaMoI6
0.071358
[ "Cs", "Cs", "Na", "Mo", "I", "I", "I", "I", "I", "I" ]
225
10.886695
0
0.007546
1.071892
null
null
0.006878
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.4570439685735175, 6.949569807407362, 4.255724990000001], [2.4570439685735175, 6.949569807407362, -4.255724989999999], [-4.914087937147034, 6.949569807407362, -0.0]], "pbc": [true, true, true], "a": 8.51144998, "b": 8....
[ "Cs", "I", "Mo", "Na" ]
10
mp-20950
-1.000601
0
Nd(SiPt)2
0.076362
[ "Nd", "Si", "Si", "Pt", "Pt" ]
139
133.913129
0
0.002961
0.000041
null
null
0.000034
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.958685467463805, -0.0, 1.5506462447883687], [0.6073995504425328, -3.9118098645551953, -1.5506462447883687], [-0.6073995504425328, 3.9118098645551953, -4.277792855211631]], "pbc": [true, true, true], "a": 4.25155199977...
[ "Nd", "Pt", "Si" ]
5
mp-1019278
-0.835395
0
TbGeAu
0
[ "Tb", "Tb", "Ge", "Ge", "Au", "Au" ]
186
83.769568
0
0.005245
0.000003
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.2423549069768023, -3.8838728388221844, -5.492185967040551e-16], [-2.242355273023198, 3.8838728388221844, 2.7460929835202753e-16], [0.0, 0.0, -7.381589]], "pbc": [true, true, true], "a": 4.4847099969767985, "b": 4.484...
[ "Au", "Ge", "Tb" ]
6
mp-547792
-2.053321
2.6838
KSbO3
0
[ "K", "K", "Sb", "Sb", "O", "O", "O", "O", "O", "O" ]
148
74.364869
0
0.005372
2.57445
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.058454652119905, 4.5952474355999575, -2.1503388377956263], [5.03522934425256, -0.0, -2.1503388377956263], [-0.0, -0.0, -6.97041317]], "pbc": [true, true, true], "a": 5.475170469177586, "b": 5.475170469177586, "c": 6.9...
[ "K", "O", "Sb" ]
10
mp-16341
-0.275064
0
Li2HgGe
0.052238
[ "Li", "Li", "Hg", "Ge" ]
225
37.727663
0
0.007033
0.00001
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3215507478171797, 3.737909981854723, 2.2889930400000003], [1.3215507478171797, 3.737909981854723, -2.2889930399999994], [-2.643101495634359, 3.737909981854723, -0.0]], "pbc": [true, true, true], "a": 4.57798608, "b": ...
[ "Ge", "Hg", "Li" ]
4
mp-1215947
-0.507097
0
YLu(BIr)8
0.026723
[ "Y", "Lu", "B", "B", "B", "B", "B", "B", "B", "B", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir", "Ir" ]
115
298.533308
0
0.004961
0.000008
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.397527, 0.0, 3.305032081930708e-16], [8.679885420941186e-16, 5.397527, 3.305032081930708e-16], [0.0, 0.0, 7.454301]], "pbc": [true, true, true], "a": 5.397527, "b": 5.397527, "c": 7.454301, "alpha": 90.0, "beta": 90.0...
[ "B", "Ir", "Lu", "Y" ]
18
mp-1224950
-0.229693
0
FeCoSb4
0.030465
[ "Fe", "Co", "Sb", "Sb", "Sb", "Sb" ]
10
92.946536
0
0.010163
0.000061
null
null
0.00406
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.270839, 0.0, 2.002811255938165e-16], [9.233552275804383e-16, 5.741820922465759, 0.013587821880972689], [0.0, 0.0, 6.47423013]], "pbc": [true, true, true], "a": 3.270839, "b": 5.741837, "c": 6.47423013, "alpha": 89.864...
[ "Co", "Fe", "Sb" ]
6
mp-867272
-0.221279
0
LiAlCu2
0
[ "Li", "Al", "Cu", "Cu" ]
225
83.805417
0
0.002999
0.000026
88.138589
0.303753
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.1998707115970997, 3.3937468668697495, 2.0782370350000003], [1.1998707115970997, 3.3937468668697495, -2.0782370349999995], [-2.399741423194199, 3.3937468668697495, -0.0]], "pbc": [true, true, true], "a": 4.15647407, "b...
[ "Al", "Cu", "Li" ]
4
mp-1185774
-0.034071
0
Mg2Sc
0.005373
[ "Mg", "Mg", "Mg", "Mg", "Sc", "Sc" ]
63
40.142392
0.384875
0.011041
0.000081
null
null
0.000006
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.6284692700691217, 3.1985113550821427, 1.0352472371726033e-15], [-0.0, -0.0, 5.178714], [7.824965939930879, -3.1985113550821427, -5.176236185863017e-16]], "pbc": [true, true, true], "a": 3.2596700004771373, "b": 5.1787...
[ "Mg", "Sc" ]
6
mp-776164
-2.821977
3.0526
LiFeF4
0.009247
[ "Li", "Li", "Fe", "Fe", "F", "F", "F", "F", "F", "F", "F", "F" ]
14
50.708504
0
0.011613
3.016866
57.272359
0.253091
0.077533
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-4.772748, 0.0, -2.922465280668466e-16], [3.1443358408911706e-16, -5.135090122442454, -2.3551132659799907], [0.0, 0.0, 5.65908464]], "pbc": [true, true, true], "a": 4.772748, "b": 5.649399, "c": 5.65908464, "alpha": 114...
[ "F", "Fe", "Li" ]
12
mp-30875
-0.333133
0.0452
Ti2Sn
0
[ "Ti", "Ti", "Ti", "Ti", "Sn", "Sn" ]
194
113.485992
0
0.00825
0.000016
115.365447
0.277996
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.37661276731826, -4.116414597170916, -5.821023569861504e-16], [-2.3766136926817394, 4.116414597170916, 2.910511784930752e-16], [0.0, 0.0, -5.641794]], "pbc": [true, true, true], "a": 4.753225997318237, "b": 4.75322646...
[ "Sn", "Ti" ]
6
mp-15822
-0.699879
0
LiSmGe
0
[ "Li", "Li", "Li", "Sm", "Sm", "Sm", "Ge", "Ge", "Ge" ]
189
48.568
0
0.02191
0.000021
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -4.334384], [-3.6115482708852613, -6.255384468826762, -8.845740722778311e-16], [-3.6115471791147384, 6.255384468826762, 4.4228703613891554e-16]], "pbc": [true, true, true], "a": 4.334384, "b": 7.22309599588524...
[ "Ge", "Li", "Sm" ]
9
mp-1111567
-3.297337
4.7378
K2ScTlF6
0.054022
[ "K", "K", "Sc", "Tl", "F", "F", "F", "F", "F", "F" ]
225
22.658156
0
0.028449
4.460094
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.9080059491087313, 5.396655780636234, 3.304763245000001], [1.9080059491087313, 5.396655780636234, -3.3047632449999993], [-3.816011898217462, 5.396655780636234, -0.0]], "pbc": [true, true, true], "a": 6.60952649, "b": 6...
[ "F", "K", "Sc", "Tl" ]
10
mp-684705
-2.826178
1.3135
CaLaMnMoO6
0.063149
[ "Ca", "Ca", "La", "La", "Mn", "Mn", "Mo", "Mo", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
7
138.132812
0
0.01023
1.302277
null
null
0.030595
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-5.6093996384101095, 0.0, 0.07052310311084875], [-3.949971722506305e-06, 5.774619998559391, 0.00012892763583301125], [0.0, 0.0, -8.07235025]], "pbc": [true, true, true], "a": 5.609842940000001, "b": 5.7746200000000005, ...
[ "Ca", "La", "Mn", "Mo", "O" ]
20
mp-2832
-0.810392
0
Cr2Se3
0
[ "Cr", "Cr", "Cr", "Cr", "Se", "Se", "Se", "Se", "Se", "Se" ]
148
56.893027
0
0.012388
-0.000094
null
null
0.058684
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.0769152703496543, 5.258129274820578, -2.911704938381882], [5.653450319135807, -0.0, -2.911704938381882], [-0.0, -0.0, -6.94430231]], "pbc": [true, true, true], "a": 6.359207982063033, "b": 6.359207982063033, "c": 6.94...
[ "Cr", "Se" ]
10
mp-865364
-0.362179
0
DyTaRu2
0
[ "Dy", "Ta", "Ru", "Ru" ]
225
198.718258
0
0.002901
-0.000008
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3368702637829057, 3.7812401163501645, 2.3155272200000003], [1.3368702637829057, 3.7812401163501645, -2.3155272199999994], [-2.673740527565811, 3.7812401163501645, -0.0]], "pbc": [true, true, true], "a": 4.63105444, "b...
[ "Dy", "Ru", "Ta" ]
4
mp-12571
-0.630917
0
HfBeSi
0
[ "Hf", "Hf", "Be", "Be", "Si", "Si" ]
194
154.408667
0
0.011114
0.00003
147.636457
0.184941
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.8539837783140067, -3.2111946162368894, -4.540951693631873e-16], [-1.8539846716859933, 3.2111946162368894, 2.2704758468159365e-16], [0.0, 0.0, -7.134668]], "pbc": [true, true, true], "a": 3.70796800331398, "b": 3.7079...
[ "Be", "Hf", "Si" ]
6
mp-1225679
-0.614645
0
ErGaNi
0.039164
[ "Er", "Er", "Ga", "Ga", "Ni", "Ni" ]
12
95.491758
0
0.006043
0.000002
null
null
0.000012
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8868265136094178, -0.0, -1.5334075767801787], [2.131843576706587, 4.801912668813072, -0.2890746459084802], [3.8868265136094178, -0.0, 4.159387683219821]], "pbc": [true, true, true], "a": 4.178368, "b": 5.26181399, "c"...
[ "Er", "Ga", "Ni" ]
6
mp-1102038
-0.263293
2.9992
MgH2
0.031086
[ "Mg", "Mg", "Mg", "Mg", "H", "H", "H", "H", "H", "H", "H", "H" ]
205
45.897523
0
0.006355
2.565117
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.823234, 0.0, 2.9533790398193424e-16], [7.756351840090442e-16, 4.823234, 2.9533790398193424e-16], [0.0, 0.0, 4.823234]], "pbc": [true, true, true], "a": 4.823234, "b": 4.823234, "c": 4.823234, "alpha": 90.0, "beta": 90...
[ "H", "Mg" ]
12
mp-1187002
-0.204186
0
Sm2MgCd
0.005349
[ "Sm", "Sm", "Mg", "Cd" ]
225
42.935712
0
0.003534
0.00009
null
null
0.000005
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.5631957695284473, 4.421385315822754, 2.7075344950000004], [1.5631957695284473, 4.421385315822754, -2.7075344949999995], [-3.126391539056894, 4.421385315822754, -0.0]], "pbc": [true, true, true], "a": 5.415068989999999...
[ "Cd", "Mg", "Sm" ]
4
mp-15634
-3.299204
0
Cs2NaTiF6
0.000447
[ "Cs", "Cs", "Cs", "Cs", "Na", "Na", "Ti", "Ti", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
166
32.402232
0
0.014885
0.006214
null
null
0.005411
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.781910344854997, 5.447187387454064, -1.8384983295697417], [6.116443051386147, -0.0, -1.8384983295697417], [-0.0, -0.0, -11.0935525]], "pbc": [true, true, true], "a": 6.386779447317765, "b": 6.386779447317765, "c": 11....
[ "Cs", "F", "Na", "Ti" ]
20
mp-1667
-0.097637
0
Co2Ge
0.052239
[ "Co", "Co", "Co", "Co", "Ge", "Ge" ]
194
198.463144
0
0.009438
0.000089
199.901511
0.382028
0.005359
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.002640098570492, -3.468674170709375, -4.905053086759552e-16], [-2.002639701429508, 3.468674170709375, 2.452526543379776e-16], [0.0, 0.0, -5.015049]], "pbc": [true, true, true], "a": 4.005279998570487, "b": 4.0052798,...
[ "Co", "Ge" ]
6
mp-29337
-0.636772
1.4384
Tl3BS3
0
[ "Tl", "Tl", "Tl", "Tl", "Tl", "Tl", "B", "B", "S", "S", "S", "S", "S", "S" ]
11
17.505274
0.076301
0.024206
1.68514
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-9.216516549821165e-16, -5.731227373530518, -0.8218317316187532], [0.0, 0.0, 6.73770184], [-9.990775, 0.0, -6.117585312375699e-16]], "pbc": [true, true, true], "a": 5.789851, "b": 6.73770184, "c": 9.990775, "alpha": 90....
[ "B", "S", "Tl" ]
14
mp-1102002
-0.417093
0.2624
FeTe2
0.04491
[ "Fe", "Fe", "Fe", "Fe", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]
205
86.328962
0
0.019385
0.000095
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.271326, 0.0, 3.840079656154787e-16], [1.0085061384105981e-15, 6.271326, 3.840079656154787e-16], [0.0, 0.0, 6.271326]], "pbc": [true, true, true], "a": 6.271326, "b": 6.271326, "c": 6.271326, "alpha": 90.0, "beta": 90....
[ "Fe", "Te" ]
12
mp-22592
-2.702763
0
CaTi4(CuO4)3
0.048858
[ "Ca", "Ti", "Ti", "Ti", "Ti", "Cu", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
204
206.697867
0
0.013845
0.000297
203.167186
0.277174
0.014453
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.0455600079176377, -5.275064670043822, -2.153536134288144], [-3.045560005892179, 5.275064670043822, -2.153536132855928], [6.0911200138098165, 0.0, -2.153536132855928]], "pbc": [true, true, true], "a": 6.46060840143221...
[ "Ca", "Cu", "O", "Ti" ]
20
mp-4482
-2.060651
2.6801
NaSbO3
0
[ "Na", "Na", "Sb", "Sb", "O", "O", "O", "O", "O", "O" ]
148
88.205406
0.005381
0.007238
2.739129
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.875222747211392, 4.481622085893215, -2.319753198856983], [4.858126889288185, -0.0, -2.319753198856983], [-0.0, -0.0, -6.24692584]], "pbc": [true, true, true], "a": 5.383553824011802, "b": 5.383553824011802, "c": 6.246...
[ "Na", "O", "Sb" ]
10
mp-867135
-0.788547
0
ScZnPd2
0
[ "Sc", "Zn", "Pd", "Pd" ]
225
123.585589
0
0.002169
0.000028
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.3033016411155318, 3.6862937134573945, 2.2573846600000005], [1.3033016411155318, 3.6862937134573945, -2.2573846599999996], [-2.606603282231063, 3.6862937134573945, -0.0]], "pbc": [true, true, true], "a": 4.51476932, "b...
[ "Pd", "Sc", "Zn" ]
4
mp-1225810
-0.284051
0
Cu2SiTe3
0.000505
[ "Cu", "Cu", "Si", "Te", "Te", "Te" ]
44
53.401456
0
0.003444
0.067765
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.5558710567188416, 4.029035783677019, 1.2424747777655787], [-5.426249657880159, 0.0, -2.427650996882437], [0.5558710567188416, -4.029035783677019, 6.035687272234421]], "pbc": [true, true, true], "a": 4.25274799996793,...
[ "Cu", "Si", "Te" ]
6
mp-1103663
-3.039155
3.5421
Sr3TaHO6
0.058114
[ "Sr", "Sr", "Sr", "Ta", "H", "O", "O", "O", "O", "O", "O" ]
8
75.576363
0
0.011866
3.542908
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.5475077363119336, -5.163291543727123, 2.756174347249208], [-5.390209621106521, -0.0, 2.756174347249208], [-0.0, -0.0, -6.25969646]], "pbc": [true, true, true], "a": 6.053995109999999, "b": 6.05399511, "c": 6.25969646,...
[ "H", "O", "Sr", "Ta" ]
11
mp-1227942
-0.542095
0
BaGaGe
0.001695
[ "Ba", "Ga", "Ge" ]
187
37.489054
0.071231
0.005043
0.000026
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.2034519208013057, -3.816490862689909, -5.396901073693155e-16], [-2.203452239198694, 3.816490862689909, 2.6984505368465775e-16], [0.0, 0.0, -5.104419]], "pbc": [true, true, true], "a": 4.406904000801303, "b": 4.406904...
[ "Ba", "Ga", "Ge" ]
3
mp-1206487
-0.612906
0.1452
Yb(CdAs)2
0
[ "Yb", "Cd", "Cd", "As", "As" ]
164
48.219942
0.255461
0.002114
0.000495
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.220867658561247, -3.846656408372224, -5.439558607817392e-16], [-2.220869021438753, 3.846656408372224, 2.719779303908696e-16], [0.0, 0.0, -7.152151]], "pbc": [true, true, true], "a": 4.441735998561194, "b": 4.44173668...
[ "As", "Cd", "Yb" ]
5
mp-1224823
-0.384408
0
GaGePt6
0
[ "Ga", "Ge", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
121
228.002412
0
0.014928
0.00004
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.841771447625536, -0.0, 2.7831055566149816], [1.599760877023698, -4.569848562850442, -2.7831055566149816], [-1.599760877023698, 4.569848562850442, -2.8200644733850186]], "pbc": [true, true, true], "a": 5.58465999773514...
[ "Ga", "Ge", "Pt" ]
8
mp-643814
-2.079848
3.3636
Zn2SiH2O5
0.017628
[ "Zn", "Zn", "Zn", "Zn", "Si", "Si", "H", "H", "H", "H", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
44
42.946151
0
0.012721
3.132068
null
null
0.000007
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.2818209211648635, -4.671607199900155, -1.8134454758008873], [1.2818209211648635, -4.671607199900155, 5.563551394199113], [-5.672412461268656, -4.671607199900155, 0.6480014325514061]], "pbc": [true, true, true], "a": 5...
[ "H", "O", "Si", "Zn" ]
20
mp-568529
-0.238061
0
PrMg2Ni9
0.002693
[ "Pr", "Mg", "Mg", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni", "Ni" ]
166
131.296224
0
0.006139
0.000053
null
null
0.021614
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.1213715585455155, 4.1736103448846755, -1.4337289034710565], [4.681798863720462, -0.0, -1.4337289034710565], [-0.0, -0.0, -8.36100225]], "pbc": [true, true, true], "a": 4.89640880329477, "b": 4.89640880329477, "c": 8.3...
[ "Mg", "Ni", "Pr" ]
12
mp-10626
-1.010679
0
Yb(SiRh)2
0
[ "Yb", "Si", "Si", "Rh", "Rh" ]
139
124.998521
0
0.002837
-0.00001
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.830947275051305, -0.0, 1.461508751832934], [0.5575664911841369, -3.79015522533466, -1.461508751832934], [-0.5575664911841369, 3.79015522533466, -4.290138248167066]], "pbc": [true, true, true], "a": 4.100263998318557, ...
[ "Rh", "Si", "Yb" ]
5
mp-759676
-2.5379
0
V4O7F5
0.027527
[ "V", "V", "V", "V", "O", "O", "O", "O", "O", "O", "O", "F", "F", "F", "F", "F" ]
5
39.620594
0
0.012699
0.111278
null
null
0.004984
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.6653430417742077, 4.486186661064396, 0.0], [-2.4428032383609897, -4.486186661064396, -1.3622125932217295], [0.0, 0.0, 8.77785032]], "pbc": [true, true, true], "a": 5.218229995721375, "b": 5.28666072, "c": 8.77785032,...
[ "F", "O", "V" ]
16
mp-754736
-1.948739
3.1394
BaSr3I8
0.035569
[ "Ba", "Sr", "Sr", "Sr", "I", "I", "I", "I", "I", "I", "I", "I" ]
139
18.947606
0
0.001801
3.195639
null
null
0.000001
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.4363369752592146, -0.0, 3.3194657354588104], [1.4817574049852091, -7.287215756041222, -3.319466550531036], [-1.4817574049852091, 7.287215756041222, -6.669786789468963]], "pbc": [true, true, true], "a": 8.1435840008249...
[ "Ba", "I", "Sr" ]
12
mp-862287
-0.868894
0
BeAlRh2
0
[ "Be", "Al", "Rh", "Rh" ]
225
204.945724
0
0.004864
-0.000005
198.576464
0.277622
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.1872909478252835, 3.358165921794645, 2.0564482450000003], [1.1872909478252835, 3.358165921794645, -2.0564482449999995], [-2.3745818956505667, 3.358165921794645, -0.0]], "pbc": [true, true, true], "a": 4.11289649, "b":...
[ "Al", "Be", "Rh" ]
4
mp-1185135
-1.031756
0
KBr3
0
[ "K", "K", "Br", "Br", "Br", "Br", "Br", "Br" ]
194
11.182278
0.820549
0.003184
2.715625
null
null
0.002429
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.22545497137199, -5.586651949866197, -7.900086344319992e-16], [-3.22545507862801, 5.586651949866197, 3.950043172159996e-16], [0.0, 0.0, -7.715533]], "pbc": [true, true, true], "a": 6.4509099963719905, "b": 6.45091005,...
[ "Br", "K" ]
8
mp-676315
-1.387993
0.1961
Y2GeI2
0
[ "Y", "Y", "Ge", "I", "I" ]
166
18.231992
0.933021
0.012766
0.067468
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.009962979005097, 3.668040578995403, -0.8249699003061117], [4.182639461647152, -0.0, -0.8249699003061117], [-0.0, -0.0, -11.01558957]], "pbc": [true, true, true], "a": 4.263220402763508, "b": 4.263220402763508, "c": 11...
[ "Ge", "I", "Y" ]
5
mp-550220
-1.792285
1.6039
CoGeO3
0
[ "Co", "Co", "Co", "Co", "Ge", "Ge", "Ge", "Ge", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
5
129.180584
0.017706
0.008101
1.310433
null
null
0.052847
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-5.137251861558256, 0.0, -0.754225392958317], [0.0, 0.0, -6.68997542], [-0.9388420050195943, -6.607033203481472, -0.508636909008639]], "pbc": [true, true, true], "a": 5.192322469999999, "b": 6.68997542, "c": 6.692759039...
[ "Co", "Ge", "O" ]
20
mp-571044
-0.915204
0
CeSi2Ir3
0.02541
[ "Ce", "Si", "Si", "Ir", "Ir", "Ir" ]
191
184.745053
0
0.002125
0.000047
null
null
0.004997
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -3.724608], [-2.7908724792023243, -4.833931829606078, -6.835663759845484e-16], [-2.7908705707976758, 4.833931829606078, 3.417831879922742e-16]], "pbc": [true, true, true], "a": 3.724608, "b": 5.581744004202243...
[ "Ce", "Ir", "Si" ]
6
mp-766870
-1.852288
0
Mn5O9F
0.069792
[ "Mn", "Mn", "Mn", "Mn", "Mn", "O", "O", "O", "O", "O", "O", "O", "O", "O", "F" ]
1
50.833886
0.925603
0.008352
0.552236
null
null
0.087438
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.969140511455332, -0.0, 1.0325133277066907], [1.2532233894150175, 4.647630760136838, -1.7301133105884723], [1.2532233894150175, 4.647630760136838, 6.193930859411528]], "pbc": [true, true, true], "a": 5.07527745, "b": 5...
[ "F", "Mn", "O" ]
15
mp-552963
-3.261533
0.8289
Pr2Ti2S2O5
0
[ "Pr", "Pr", "Ti", "Ti", "S", "S", "O", "O", "O", "O", "O" ]
139
110.40111
0
0.005879
0.835715
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8376915131251823, -0.0, 0.6287733685872414], [0.10301920798004656, -3.836308537213895, -0.6287733685872414], [-0.10301920798004656, 3.836308537213895, -11.39720678141276]], "pbc": [true, true, true], "a": 3.8888599999...
[ "O", "Pr", "S", "Ti" ]
11
mp-1025252
-1.974545
1.5642
Cs2MnCl4
0.013961
[ "Cs", "Cs", "Mn", "Cl", "Cl", "Cl", "Cl" ]
139
17.263143
0
0.007713
1.76928
null
null
0.022276
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.014964859706746, -0.0, 1.4671072196473025], [0.4291961461884127, -4.9965651413936865, -1.4671072196473025], [-0.4291961461884127, 4.9965651413936865, -7.837691970352698]], "pbc": [true, true, true], "a": 5.22515800125...
[ "Cl", "Cs", "Mn" ]
7
mp-570668
-2.072924
0.282
LaSe2
0
[ "La", "La", "La", "La", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]
14
48.491224
0
0.005284
0.234783
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.280068, 0.0, 2.620785788166507e-16], [1.3769895696672472e-15, 8.562714852279049, 0.03155642705996125], [0.0, 0.0, 8.63809166]], "pbc": [true, true, true], "a": 4.280068, "b": 8.562773, "c": 8.63809166, "alpha": 89.788...
[ "La", "Se" ]
12
mp-973935
0.061308
0
OsN2
0.061308
[ "Os", "N", "N" ]
191
232.839695
0
0.008049
0.000067
209.853689
0.264181
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.4120955578658814, -2.445819966338854, -3.458633884326016e-16], [-1.4120933321341185, 2.445819966338854, 1.729316942163008e-16], [0.0, 0.0, -4.964323]], "pbc": [true, true, true], "a": 2.824190002865662, "b": 2.824188...
[ "N", "Os" ]
3
mp-1217143
-1.450797
0
Ti3AgS6
0.002949
[ "Ti", "Ti", "Ti", "Ag", "S", "S", "S", "S", "S", "S" ]
148
56.601954
0
0.006587
0.000069
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.178376921704931, 4.973804917126354, -2.413964684259458], [5.4299227772268495, -0.0, -2.413964684259458], [-0.0, -0.0, -7.3139611]], "pbc": [true, true, true], "a": 5.9423300870532945, "b": 5.942330087053294, "c": 7.31...
[ "Ag", "S", "Ti" ]
10
mp-1206941
-0.575991
0
Rb(CoP)2
0
[ "Rb", "Co", "Co", "P", "P" ]
139
50.738207
0.15579
0.005999
0.000022
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.584995899277347, -0.0, 0.9201312011287808], [0.23616245320892115, -3.5772088132410915, -0.9201312011287808], [-0.23616245320892115, 3.5772088132410915, -6.523827338871219]], "pbc": [true, true, true], "a": 3.701193999...
[ "Co", "P", "Rb" ]
5
mp-567807
-0.824256
0
TmZrSb
0
[ "Tm", "Tm", "Zr", "Zr", "Sb", "Sb" ]
139
81.354962
0
0.00178
0.000014
null
null
0.004577
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1310128568494155, -0.0, 1.0363978200836366], [0.2600138211089806, -4.1228218535715895, -1.0363978200836366], [-0.2600138211089806, 4.1228218535715895, -7.7147724899163626]], "pbc": [true, true, true], "a": 4.259036001...
[ "Sb", "Tm", "Zr" ]
6
mp-862259
-0.268877
0
Sc3Al
0
[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Al", "Al" ]
194
65.140086
0
0.008677
0.000043
64.20788
0.234616
0.01864
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -5.047708], [-3.157400094941851, -5.468777164936121, -7.733399374572815e-16], [-3.1573997150581494, 5.468777164936121, 3.8666996872864074e-16]], "pbc": [true, true, true], "a": 5.047708, "b": 6.314799999941848...
[ "Al", "Sc" ]
8
mvc-15303
-1.859534
1.6831
ReSbO6
0.04523
[ "Re", "Re", "Sb", "Sb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
11
122.68475
0
0.009063
1.734577
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.388657262270137e-16, 5.2164287742336946, 0.0015347272573301156], [-0.0, -0.0, 5.36350923], [7.38235, -0.0, 4.520385648842731e-16]], "pbc": [true, true, true], "a": 5.216429, "b": 5.36350923, "c": 7.38235, "alpha": 90....
[ "O", "Re", "Sb" ]
16
mp-757085
-2.005335
0.7183
Li2CrCoO4
0.074939
[ "Li", "Li", "Li", "Li", "Cr", "Cr", "Co", "Co", "O", "O", "O", "O", "O", "O", "O", "O" ]
74
121.513179
0
0.01569
0.091624
null
null
0.054742
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.954328210217503, 4.182151161407346, 2.92911453001507], [0.0, 0.0, -5.90493751], [-2.964926003824519, -4.182151161407346, 2.946545278804978]], "pbc": [true, true, true], "a": 5.898996138369068, "b": 5.90493751, "c": 5...
[ "Co", "Cr", "Li", "O" ]
16
mp-1070264
-0.806966
0
La2Ni2I
0
[ "La", "La", "Ni", "Ni", "I" ]
187
47.057672
0
0.015407
-0.000042
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.081286927144379, -3.6048948736719297, -5.097683109011015e-16], [-2.081287222855621, 3.6048948736719297, 2.5488415545055076e-16], [0.0, 0.0, -8.917933]], "pbc": [true, true, true], "a": 4.1625740021443765, "b": 4.1625...
[ "I", "La", "Ni" ]
5
mp-1025227
-2.27826
0.0009
Rb2MgCl4
0
[ "Rb", "Rb", "Mg", "Cl", "Cl", "Cl", "Cl" ]
139
22.03032
0.110119
0.009453
4.844325
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.852067947965144, -0.0, 1.431374632990078], [0.42225981860106065, -4.833659071269475, -1.431374632990078], [-0.42225981860106065, 4.833659071269475, -7.508072847009922]], "pbc": [true, true, true], "a": 5.0587939977467...
[ "Cl", "Mg", "Rb" ]
7
mp-18198
-1.001831
0
ScSnPt
0
[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sn", "Sn", "Sn", "Sn", "Sn", "Sn", "Pt", "Pt", "Pt", "Pt", "Pt", "Pt" ]
190
115.70083
0
0.012393
0.000016
118.61306
0.295329
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.0, 0.0, -7.430384], [-3.7266288994723955, -6.4547108263900075, -9.127608797848764e-16], [-3.726629300527604, 6.4547108263900075, 4.563804398924382e-16]], "pbc": [true, true, true], "a": 7.430384, "b": 7.45325799947239...
[ "Pt", "Sc", "Sn" ]
18
mp-1095424
-1.062684
0
Pr4Mn2As5
0.070985
[ "Pr", "Pr", "Pr", "Pr", "Mn", "Mn", "As", "As", "As", "As", "As" ]
164
66.336178
0
0.024099
-0.000024
null
null
0.023406
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-2.1078580656270756, -3.6509171139747902, -5.1627629463102e-16], [-2.107857804372925, 3.6509171139747902, 2.5813814731551e-16], [0.0, 0.0, -17.581739]], "pbc": [true, true, true], "a": 4.215716000627074, "b": 4.21571587...
[ "As", "Mn", "Pr" ]
11
mp-1102869
-1.122477
0
ZrSiIr
0
[ "Zr", "Zr", "Zr", "Zr", "Si", "Si", "Si", "Si", "Ir", "Ir", "Ir", "Ir" ]
62
208.128163
0
0.01838
0.000039
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.989546, 0.0, 2.4428923694755633e-16], [1.0599671888861052e-15, 6.591333, 4.0360274302821603e-16], [0.0, 0.0, 7.450976]], "pbc": [true, true, true], "a": 3.989546, "b": 6.591333, "c": 7.450976, "alpha": 90.0, "beta": 9...
[ "Ir", "Si", "Zr" ]
12
mp-1206898
-0.718561
0
Y2InGe2
0.007237
[ "Y", "Y", "Y", "Y", "In", "In", "Ge", "Ge", "Ge", "Ge" ]
127
70.651493
0
0.011611
0.00001
null
null
0.000038
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.164073, 0.0, 2.5497593354329586e-16], [1.1954970319923478e-15, 7.434116, 4.552083181945063e-16], [0.0, 0.0, 7.434116]], "pbc": [true, true, true], "a": 4.164073, "b": 7.434116, "c": 7.434116, "alpha": 90.0, "beta": 90...
[ "Ge", "In", "Y" ]
10
mp-1113580
-2.183913
3.7384
Rb2TmAgCl6
0
[ "Rb", "Rb", "Tm", "Ag", "Cl", "Cl", "Cl", "Cl", "Cl", "Cl" ]
225
21.214764
0
0.012031
3.419463
null
null
null
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.1833302282327063, 6.175390439811675, 3.781638885000001], [2.1833302282327063, 6.175390439811675, -3.781638884999999], [-4.366660456465412, 6.175390439811675, -0.0]], "pbc": [true, true, true], "a": 7.56327777, "b": 7....
[ "Ag", "Cl", "Rb", "Tm" ]
10
mp-21437
-1.638986
1.2382
Fe2TeO6
0
[ "Fe", "Fe", "Fe", "Fe", "Te", "Te", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
136
147.326688
0.006797
0.014882
1.271069
null
null
0.02295
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.671303999999757, 0.0, 1.5066676576400132e-06], [-1.6313234258519674e-13, 4.6713029999999724, 5.071142221133085e-07], [0.0, 0.0, 9.217036]], "pbc": [true, true, true], "a": 4.671304, "b": 4.671303, "c": 9.217036, "alph...
[ "Fe", "O", "Te" ]
18
mp-1030682
-0.545346
0.1049
Te3MoWSe
0.072169
[ "Te", "Te", "Te", "Te", "Te", "Te", "Mo", "Mo", "W", "W", "Se", "Se" ]
156
20.434045
0.998778
0.005996
0.030305
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.7501644196409252, -3.0313727268833968, -4.286664452462545e-16], [-1.7501627403590747, 3.0313727268833968, 2.1433322262312724e-16], [0.0, 0.0, -39.608307]], "pbc": [true, true, true], "a": 3.5003279996408247, "b": 3.5...
[ "Mo", "Se", "Te", "W" ]
12
mp-1217696
-0.158702
0
Tb2AlFe3
0.017464
[ "Tb", "Tb", "Al", "Fe", "Fe", "Fe" ]
166
91.645161
0
0.007471
-0.000007
null
null
0.03924
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.4987656451212699, -4.26821591838968, -2.5803497332792222], [-4.523711483394011, 0.0, -2.5803497332792222], [0.0, 0.0, -5.2078954]], "pbc": [true, true, true], "a": 5.207895, "b": 5.207895, "c": 5.2078954, "alpha": 60...
[ "Al", "Fe", "Tb" ]
6
mp-1238847
-1.038741
0
Na(CrS2)2
0.045577
[ "Na", "Cr", "Cr", "S", "S", "S", "S" ]
12
46.34167
0
0.007367
0.006324
null
null
0.023062
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.8110261357533641, -3.2808391827298626, -0.0], [-0.0, -0.0, 5.63204082], [-7.041492642651382, -0.0, -2.2329348291335736]], "pbc": [true, true, true], "a": 3.3795960018633275, "b": 5.63204082, "c": 7.38705737, "alpha": ...
[ "Cr", "Na", "S" ]
7
mp-1221909
-0.954273
0
Mn2Cr3GaS8
0.022475
[ "Mn", "Mn", "Cr", "Cr", "Cr", "Ga", "S", "S", "S", "S", "S", "S", "S", "S" ]
166
75.470535
0
0.010099
0.000036
null
null
0.072127
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.079198698315717, 5.873385666089263, -3.593134758370888], [6.230547841859541, -0.0, -3.593134758370888], [-0.0, -0.0, -7.19849725]], "pbc": [true, true, true], "a": 7.192380954976843, "b": 7.1923809549768425, "c": 7.19...
[ "Cr", "Ga", "Mn", "S" ]
14
mp-567580
-0.442837
0
PaC
0
[ "Pa", "C" ]
225
169.618162
0
0.00734
0.000186
172.010532
0.30159
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.0357944998842983, 2.9296692591356632, 1.7940487000000005], [1.0357944998842983, 2.9296692591356632, -1.7940486999999996], [-2.071588999768596, 2.9296692591356632, -0.0]], "pbc": [true, true, true], "a": 3.5880974, "b"...
[ "C", "Pa" ]
2
mp-1207855
-0.601768
0
V5Te8
0
[ "V", "V", "V", "V", "V", "Te", "Te", "Te", "Te", "Te", "Te", "Te", "Te" ]
12
42.659805
0
0.01037
0.000027
null
null
0.028018
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.9014093512946307, 5.977458343091333, 4.278489633087466], [-6.045043181152107, -0.0, -4.278489633087466], [-0.9014093512946307, -5.977458343091333, 4.7186563569125335]], "pbc": [true, true, true], "a": 7.40594495, "b":...
[ "Te", "V" ]
13
mp-1223641
-2.932797
0
K2MgCuF6
0.021066
[ "K", "K", "Mg", "Cu", "F", "F", "F", "F", "F", "F" ]
123
61.481287
0
0.001521
0.000181
null
null
0.007423
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-0.0, -0.0, 4.071315], [5.760787, -0.0, 3.5274646800598417e-16], [9.26405205466272e-16, 5.760787, 3.5274646800598417e-16]], "pbc": [true, true, true], "a": 4.071315, "b": 5.760787, "c": 5.760787, "alpha": 90.0, "beta": ...
[ "Cu", "F", "K", "Mg" ]
10
mp-1219073
-0.24096
0
SmFe2Co2B
0.011689
[ "Sm", "Sm", "Fe", "Fe", "Fe", "Fe", "Co", "Co", "Co", "Co", "B", "B" ]
35
149.974004
0
0.003686
0.000005
null
null
0.070044
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.105566082622339, 0.0, 0.000765435092830197], [2.5527824682925457, 4.45883311796494, 0.0003829120323954294], [0.0, 0.0, 6.89040502]], "pbc": [true, true, true], "a": 5.10556614, "b": 5.13788782, "c": 6.89040502, "alpha...
[ "B", "Co", "Fe", "Sm" ]
12
mp-1102155
-0.793785
0
ErAlAu
0
[ "Er", "Er", "Er", "Er", "Al", "Al", "Al", "Al", "Au", "Au", "Au", "Au" ]
62
92.817414
0
0.011821
-0.000005
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.401073, 0.0, 2.6948799811319197e-16], [1.1522055662017279e-15, 7.164911, 4.387242661162831e-16], [0.0, 0.0, 7.840532]], "pbc": [true, true, true], "a": 4.401073, "b": 7.164911, "c": 7.840532, "alpha": 90.0, "beta": 90...
[ "Al", "Au", "Er" ]
12
mp-675739
-1.854973
0
Ce5CuSe8
0.065373
[ "Ce", "Ce", "Ce", "Ce", "Ce", "Cu", "Se", "Se", "Se", "Se", "Se", "Se", "Se", "Se" ]
82
59.980975
0
0.011509
0.000104
null
null
0.014786
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-3.7255395840007663, -6.303324004839836, -2.313925569239455], [-3.469597857590257, 6.303324004839836, -2.6824964953802723], [7.195137441591023, 0.0, -2.6824964953802723]], "pbc": [true, true, true], "a": 7.6789185594018...
[ "Ce", "Cu", "Se" ]
14
mp-1221196
-0.970256
0.5258
Na4Eu(SiTe3)2
0
[ "Na", "Na", "Na", "Na", "Eu", "Si", "Si", "Te", "Te", "Te", "Te", "Te", "Te" ]
5
22.278389
0
0.019176
0.375163
null
null
0.01669
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-7.63108654552154, 0.0, -1.1723602148358225], [4.073690453551838, -6.45279226024521, -1.1723602148358225], [0.0, 0.0, 8.51669282]], "pbc": [true, true, true], "a": 7.720615929999999, "b": 7.720615929999999, "c": 8.51669...
[ "Eu", "Na", "Si", "Te" ]
13
mp-989588
-0.576628
0
LaOsN3
0.036805
[ "La", "La", "Os", "Os", "N", "N", "N", "N", "N", "N" ]
167
244.857609
0
0.013577
0.000007
null
null
0.000002
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.6030779920805331, -4.565209635118702, -2.759972466066949], [-4.838491300113454, 0.0, -2.759972466066949], [0.0, 0.0, -5.57031855]], "pbc": [true, true, true], "a": 5.57031831, "b": 5.57031831, "c": 5.57031855, "alpha...
[ "La", "N", "Os" ]
10
mp-1209057
-0.6506
0
Sc2Au
0
[ "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Au", "Au", "Au", "Au" ]
62
86.096673
0
0.020748
-0.000022
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.68145, 0.0, 2.8665613789341885e-16], [1.0638943852088805e-15, 6.615754, 4.0509809800231493e-16], [0.0, 0.0, 8.392284]], "pbc": [true, true, true], "a": 4.68145, "b": 6.615754, "c": 8.392284, "alpha": 90.0, "beta": 90....
[ "Au", "Sc" ]
12
mp-866106
-0.592289
0
Ba2HgPb
0
[ "Ba", "Ba", "Hg", "Pb" ]
225
23.772676
0
0.001913
0.000058
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.7519277273737432, 4.955199904698843, 3.0344278350000007], [1.7519277273737432, 4.955199904698843, -3.034427834999999], [-3.503855454747486, 4.955199904698843, -0.0]], "pbc": [true, true, true], "a": 6.06885567, "b": 6...
[ "Ba", "Hg", "Pb" ]
4
mp-864990
-0.215196
0
Mn2AlW
0
[ "Mn", "Mn", "Al", "W" ]
225
241.574713
0
0.000506
0.000009
235.852415
0.270976
0.020026
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.204342661822897, 3.4063954521889093, 2.0859826800000003], [1.204342661822897, 3.4063954521889093, -2.0859826799999994], [-2.4086853236457935, 3.4063954521889093, -0.0]], "pbc": [true, true, true], "a": 4.17196536, "b"...
[ "Al", "Mn", "W" ]
4
mp-1212860
-4.235025
5.9275
DyZrF7
0
[ "Dy", "Dy", "Zr", "Zr", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F" ]
4
70.305577
0
0.011905
6.057569
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.726337, 0.0, 3.5063701389445287e-16], [9.629334337998024e-16, 5.987935273428494, -1.2819172330705968], [0.0, 0.0, 8.32249363]], "pbc": [true, true, true], "a": 5.726337, "b": 6.12361663, "c": 8.32249363, "alpha": 102....
[ "Dy", "F", "Zr" ]
18
mp-1104668
-1.008045
0
Eu3As4
0.011198
[ "Eu", "Eu", "Eu", "Eu", "Eu", "Eu", "As", "As", "As", "As", "As", "As", "As", "As" ]
43
45.829387
0
0.011446
0.000104
null
null
0.113211
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-1.6103157484139343, 5.188242853789404, 2.1537239478960597], [-1.6103157484139343, 5.188242853789404, -5.77429013210394], [-9.163103831478711, 0.0, 1.0768619748573522]], "pbc": [true, true, true], "a": 5.84375800005679,...
[ "As", "Eu" ]
14
mp-694855
-2.136065
1.3476
Li2MoO3
0.013076
[ "Li", "Li", "Li", "Li", "Mo", "Mo", "O", "O", "O", "O", "O", "O" ]
2
101.086829
0
0.005795
1.506777
null
null
0.000061
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.5670520294138255, 0.0, 2.5942555221541035], [0.005028555696061191, 4.956903246308489, 1.7584680529737073], [0.0, 0.0, 5.26166726]], "pbc": [true, true, true], "a": 5.252440000000001, "b": 5.2595746000000005, "c": 5.26...
[ "Li", "Mo", "O" ]
12
mp-559417
-3.143333
4.377
LaB2ClO4
0
[ "La", "La", "B", "B", "B", "B", "Cl", "Cl", "O", "O", "O", "O", "O", "O", "O", "O" ]
2
66.078898
0
0.010016
4.224884
null
null
0.000005
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[-4.2664893547785425, 0.0, -0.0528762427784895], [-2.0323645387716325, 6.282975402288747, -0.9365010741957333], [0.0, 0.0, -8.26601211]], "pbc": [true, true, true], "a": 4.266816999999999, "b": 6.669581680000001, "c": 8....
[ "B", "Cl", "La", "O" ]
16
mp-753397
-1.814332
0
Ga2CuO4
0.07575
[ "Ga", "Ga", "Ga", "Ga", "Cu", "Cu", "O", "O", "O", "O", "O", "O", "O", "O" ]
227
171.524974
0
0.014616
0.000325
null
null
0.013368
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.7196512088353133, 4.863908124172374, 2.9785232650000006], [1.7196512088353133, 4.863908124172374, -2.9785232649999998], [-3.4393024176706257, 4.863908124172374, -0.0]], "pbc": [true, true, true], "a": 5.95704653, "b":...
[ "Cu", "Ga", "O" ]
14
mp-1238828
-1.122039
0.0218
TiCrCuS4
0.064879
[ "Ti", "Cr", "Cu", "S", "S", "S", "S" ]
8
77.257782
0.023616
0.011291
-0.000011
null
null
0.025684
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[0.9867248636803403, -3.2947710399594925, -0.0], [-0.0, -0.0, 5.9142762], [-5.994144162051293, -0.0, -2.8792835629392464]], "pbc": [true, true, true], "a": 3.439351997449627, "b": 5.9142762, "c": 6.649814890000001, "alph...
[ "Cr", "Cu", "S", "Ti" ]
7
mp-1518993
-2.97408
3.3892
SrCaNdSbO6
0.053036
[ "Sr", "Sr", "Ca", "Ca", "Nd", "Nd", "Sb", "Sb", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O" ]
118
117.405522
0
0.005179
3.473529
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.81929913, 0.0, 3.563293026417739e-16], [9.358146736196544e-16, 5.81929913, 3.563293026417739e-16], [0.0, 0.0, 8.44257099]], "pbc": [true, true, true], "a": 5.81929913, "b": 5.81929913, "c": 8.44257099, "alpha": 90.0, ...
[ "Ca", "Nd", "O", "Sb", "Sr" ]
20
mp-7911
-1.224797
1.3559
KCuO
0
[ "K", "K", "K", "K", "Cu", "Cu", "Cu", "Cu", "O", "O", "O", "O" ]
139
31.563712
0
0.021317
1.247188
30.741106
0.303834
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.8468109185785524, 4.77613353188042, -2.147076525443594], [1.8468109185785524, 4.77613353188042, 5.032942284556405], [7.099308819203887, -0.0, -1.073538262721797]], "pbc": [true, true, true], "a": 5.55266599836911, "b"...
[ "Cu", "K", "O" ]
12
mp-1186678
-0.336911
0
PmZnHg2
0.016892
[ "Pm", "Zn", "Hg", "Hg" ]
225
63.168332
0
0.004491
0.000023
null
null
0
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.4717061005721297, 4.162613454512655, 2.5490697400000006], [1.4717061005721297, 4.162613454512655, -2.5490697399999998], [-2.943412201144259, 4.162613454512655, -0.0]], "pbc": [true, true, true], "a": 5.09813948, "b": ...
[ "Hg", "Pm", "Zn" ]
4
mp-1183895
-0.48801
0
Eu2GaHg
0.019571
[ "Eu", "Eu", "Ga", "Hg" ]
225
32.115742
0
0.001428
0.000079
null
null
0.128562
{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[1.5681061797559266, 4.435274053303788, 2.7160395750000004], [1.5681061797559266, 4.435274053303788, -2.7160395749999995], [-3.1362123595118527, 4.435274053303788, -0.0]], "pbc": [true, true, true], "a": 5.43207914999999...
[ "Eu", "Ga", "Hg" ]
4