nsites int64 1 122 | elements listlengths 1 7 | nelements int64 1 7 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 19 | formula_anonymous stringclasses 988
values | chemsys stringlengths 1 19 | volume float64 4.66 9.61k | density float64 1 30 | density_atomic float64 3.7 330 | symmetry dict | structure dict | energy float64 -992.15 13.7 | forces listlengths 1 122 | stress listlengths 9 9 | matpes_id stringlengths 38 38 | bandgap null | functional stringclasses 1
value | formation_energy_per_atom null | cohesive_energy_per_atom null | abs_forces listlengths 1 122 | bader_charges null | bader_magmoms null | cm5_partial_charges listlengths 1 122 | ddec6 dict | provenance dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10 | [
"Au",
"P",
"Tl"
] | 3 | {
"Tl": 4,
"P": 2,
"Au": 4
} | {
"Tl": 2,
"P": 1,
"Au": 2
} | Tl2PAu2 | AB2C2 | Au-P-Tl | 241.63257 | 11.458285 | 24.163257 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.63600041,
0,
0
],
[
0,
6.63600041,
0
],
[
0,
0,
5.48709734
]
],
"pbc": [
true,
... | -31.317245 | [
[
-0.21397009,
0.18289306,
0.52214856
],
[
0.46033143,
-0.2716678,
0.28820753
],
[
0.14883752,
0.05956876,
0.7079192
],
[
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0.11585935,
0.34288405
],
[
0.12781904,
-0.03045534,
-0.81038184
],
[
-0.24460295,
0.2196335,... | [
-0.321335602,
0.381713291,
0.074180251,
0.381713432,
-0.113314711,
-0.132481016,
0.074180361,
-0.132481145,
-1.204861618
] | matpes-custom_67510f51969bff2ecc001b91 | null | PBE | null | null | [
0.5931881569,
0.6072660038,
0.7258447756,
0.4898699659,
0.8209652619,
0.6731832398,
0.2786862159,
0.3561553287,
0.6443621372,
0.2998022149
] | null | null | [
0.013846,
0.053604,
0.011031,
0.004431,
-0.37584,
-0.419882,
0.16572,
0.172423,
0.199006,
0.175661
] | {
"partial_charges": [
0.189943,
0.255714,
0.189693,
0.210634,
-0.321289,
-0.294517,
-0.070466,
-0.055436,
-0.041089,
-0.063189
],
"bond_order_sums": [
2.440889,
2.299702,
2.473727,
2.436224,
3.543191,
3.900773,
3.003098,
2.925996,
3.2181... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
56 | [
"Ag",
"Na",
"Tl"
] | 3 | {
"Na": 16,
"Tl": 32,
"Ag": 8
} | {
"Na": 2,
"Tl": 4,
"Ag": 1
} | Na2Tl4Ag | AB2C4 | Ag-Na-Tl | 1,906.491433 | 6.768521 | 34.04449 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.6822971,
0,
0
],
[
0,
12.51026704,
0
],
[
0,
-6.25513352,
14.26604618
]
],
"pbc": [
... | -102.7833 | [
[
-0.03940775,
-0.15481264,
0.44933351
],
[
0.15903223,
0.5547757,
-0.00330671
],
[
-0.12653417,
0.82245819,
0.12447815
],
[
-0.22040698,
-1.58296297,
-0.14208209
],
[
0.01701692,
-0.07973991,
0.17130951
],
[
-0.19192344,
-0.231... | [
-3.077879225,
-0.232372513,
-0.20031762,
-0.232372513,
-1.065350476,
-0.055475335,
-0.200317762,
-0.055475335,
-1.612467977
] | matpes-custom_67510f51969bff2ecc001b92 | null | PBE | null | null | [
0.4768862836,
0.5771293285,
0.8413935942,
1.6045367934,
0.1897234225,
0.3228731212,
0.3835752109,
0.5984746715,
0.0982622564,
0.9980180225,
0.1527034735,
1.0029078084,
0.6079887714,
1.0991493308,
0.4445174466,
0.1855673995,
0.5895194119,
0.3153964528,
1.047284497,
0.4221337884,... | null | null | [
0.229864,
0.284069,
0.300205,
0.339725,
0.261151,
0.267893,
0.266815,
0.259799,
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0.346348,
0.278016,
0.295393,
0.279967,
0.365746,
0.260286,
0.259672,
-0.193098,
-0.097947,
-0.276513,
-0.108885,
-0.159379,
-0.087724,
-0.152322,
-0.092476,
-0.211093,
-0.0753... | {
"partial_charges": [
0.527948,
0.566767,
0.600569,
0.598268,
0.574976,
0.586601,
0.565009,
0.541808,
0.558515,
0.603953,
0.589069,
0.581502,
0.573458,
0.614319,
0.571531,
0.571111,
-0.311715,
-0.15164,
-0.334949,
-0.178145,
-0.23187... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
4 | [
"Pb",
"Re",
"Tc"
] | 3 | {
"Re": 2,
"Tc": 1,
"Pb": 1
} | {
"Re": 2,
"Tc": 1,
"Pb": 1
} | Re2TcPb | ABC2 | Pb-Re-Tc | 69.019123 | 16.302794 | 17.254781 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
4.86698807,
-0.00053327,
0.00061596
],
[
3.94319072,
2.85286174,
0.00061596
],
[
0.96878843,
0.31364889,
... | -35.63359 | [
[
-0.80762975,
0.72652606,
0.27371915
],
[
-0.18131837,
-1.59049839,
0.89336512
],
[
0.7718649,
0.37461935,
-0.56408378
],
[
0.21708321,
0.48935299,
-0.60300048
]
] | [
-5.520658803,
-1.092250171,
1.567391602,
-1.092250285,
-5.549816952,
-2.1877836,
1.567387722,
-2.187785162,
-7.012356911
] | matpes-custom_67510f51969bff2ecc001b93 | null | PBE | null | null | [
1.1202803676,
1.8332110401,
1.0267938411,
0.8063504497
] | null | null | [
0.004124,
0.026466,
0.10369,
-0.13428
] | {
"partial_charges": [
-0.185156,
-0.184849,
-0.010316,
0.38032
],
"bond_order_sums": [
5.455016,
5.8491,
5.039153,
4.201026
],
"spin_moments": [
-0.000247,
0.000535,
-0.000098,
0.000065
],
"dipoles": [
[
-0.069579,
0.057191,
0.121759
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
5 | [
"Fe",
"Ga",
"Y"
] | 3 | {
"Y": 3,
"Ga": 1,
"Fe": 1
} | {
"Y": 3,
"Ga": 1,
"Fe": 1
} | Y3GaFe | ABC3 | Fe-Ga-Y | 129.710033 | 5.022013 | 25.942007 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.06202777,
0,
0
],
[
0,
5.06202777,
0
],
[
0,
0,
5.06202777
]
],
"pbc": [
true,
... | -29.832482 | [
[
-0.33888104,
-0.33512041,
-0.54080021
],
[
-0.82069071,
0.35884322,
-0.1025184
],
[
0.49083137,
-0.43490844,
0.465051
],
[
-0.0196242,
0.35042913,
-0.20063628
],
[
0.68836458,
0.06075651,
0.37890389
]
] | [
-0.454261461,
-0.81632178,
0.029426921,
-0.816321705,
-0.840591325,
-0.494459682,
0.029427028,
-0.494459867,
-2.0655839
] | matpes-custom_67510f51969bff2ecc001b94 | null | PBE | null | null | [
0.7208404231,
0.9015607136,
0.8039485167,
0.4042778763,
0.7881023451
] | null | null | [
0.169244,
0.175738,
0.174041,
-0.204776,
-0.314248
] | {
"partial_charges": [
0.784156,
0.796114,
0.831719,
-1.060256,
-1.351733
],
"bond_order_sums": [
3.204208,
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3.333311,
2.607763,
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],
"spin_moments": [
0.000426,
0.000432,
0.000268,
-0.000206,
-0.002588
],
"dipoles": [
[
... | {
"original_mp_id": null,
"materials_project_version": null,
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
60 | [
"C",
"Ca",
"Mg",
"Se"
] | 4 | {
"Ca": 24,
"Mg": 12,
"C": 12,
"Se": 12
} | {
"Ca": 2,
"Mg": 1,
"C": 1,
"Se": 1
} | Ca2MgCSe | ABCD2 | C-Ca-Mg-Se | 1,379.263487 | 2.823437 | 22.987725 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.0510017,
0,
0
],
[
0,
13.65301434,
0
],
[
0,
0,
10.0510017
]
],
"pbc": [
true,
... | -198.945504 | [
[
-0.29456513,
0.5830149,
0.62267026
],
[
-0.03163306,
0.36970901,
-1.75336023
],
[
0.97924451,
-0.00964183,
-0.04453534
],
[
-0.20544528,
0.63489397,
0.21539073
],
[
-0.27907301,
-0.79987023,
-0.0175071
],
[
0.98420211,
0.60666... | [
-3.109100195,
0.242928734,
-0.189929307,
0.242930543,
-5.65365596,
0.655742983,
-0.189928859,
0.65574243,
-0.766813974
] | matpes-custom_67510f51969bff2ecc001b95 | null | PBE | null | null | [
0.9024373896,
1.7921934881,
0.9803041221,
0.7012070185,
0.8473373757,
1.2696749669,
0.2485639309,
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1.3026642876,
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1.9283843119,
0.8240831375,
2.7893819456,
1.9570882758,
0.6731383405,
1.1636272803,
1.0633793557... | null | null | [
0.224677,
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0.246883,
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0.246691,
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0.182313,
0.223106,
0.197441,
0.253401,
0.202064,
0.152041,
0.196765,
0.248209,
0.19... | {
"partial_charges": [
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0.662473,
0.768516,
0.796898,
0.714,
0.655597,
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0.651682,
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0.7078,
0.843204,
0.761886,
0.752592,
0.716999,
0.835862,
0.7103,
0.724734,
0.7617,
0.82449... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Ga",
"Sm",
"Tb"
] | 3 | {
"Tb": 1,
"Sm": 6,
"Ga": 1
} | {
"Tb": 1,
"Sm": 6,
"Ga": 1
} | TbSm6Ga | ABC6 | Ga-Sm-Tb | 250.920599 | 7.483449 | 31.365075 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.19810899,
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-1.627088
],
[
-1.82631739,
5.945425,
-1.627088
],
[
-2.50474003,
-3.70234801,
... | -35.337155 | [
[
-0.40839427,
-0.20941578,
-0.12235189
],
[
-0.10157232,
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-0.08562141
],
[
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],
[
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0.09581918
],
[
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-0.02290673,
0.15969325
],
[
0.07867218,
-0.5571... | [
-0.267192073,
0.065850931,
-0.208111393,
0.065850946,
-0.009025531,
-0.075347947,
-0.208111295,
-0.075347786,
0.06275112
] | matpes-custom_67510f51969bff2ecc001b96 | null | PBE | null | null | [
0.4749850878,
1.0763002034,
0.4046950255,
0.1816469484,
0.1616226527,
0.6822120207,
0.3909205795,
0.2834911549
] | null | null | [
0.221211,
-0.003147,
0.081,
-0.030855,
0.050943,
0.081229,
0.063877,
-0.464259
] | {
"partial_charges": [
0.365434,
0.063491,
0.140186,
-0.014857,
0.082126,
0.13618,
0.1213,
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],
"bond_order_sums": [
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],
"spin_moments": [
0.000009,
0.001... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
12 | [
"Ni",
"Pd",
"Th"
] | 3 | {
"Th": 4,
"Ni": 4,
"Pd": 4
} | {
"Th": 1,
"Ni": 1,
"Pd": 1
} | ThNiPd | ABC | Ni-Pd-Th | 230.379757 | 11.450407 | 19.198313 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
5.3230405,
0,
0
],
[
0,
5.94793221,
-2.23968281
],
[
0,
-0.0843253,
7.30818555
]
],
"pbc"... | -79.559001 | [
[
-1.49866457,
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0.7856649
],
[
0.04622246,
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],
[
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],
[
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],
[
-0.11599551,
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],
[
0.4572043,
0.53898364,... | [
-3.46433236,
-0.594546307,
-0.189010922,
-0.594547326,
-0.932268019,
-0.105195724,
-0.189010697,
-0.105196679,
-2.822382161
] | matpes-custom_67510f51969bff2ecc001b97 | null | PBE | null | null | [
1.6967638771,
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1.0397487706,
1.063188404,
0.7779334792,
0.7392018795,
0.4287261245,
1.3313947825,
1.4582938913,
0.9097765123,
1.1110538615,
0.5032916607
] | null | null | [
-0.082276,
-0.016098,
-0.031152,
-0.02507,
-0.14684,
-0.157028,
-0.146544,
-0.145804,
0.186516,
0.188127,
0.193436,
0.182733
] | {
"partial_charges": [
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0.874481,
0.819917,
0.831922,
-0.583803,
-0.632812,
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"bond_order_sums": [
4.758154,
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4.350624,
4.289804,
3.703486,
3.955727,
3.60... | {
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"md_ensemble": null,
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"md_step": null,
"mlip_name": null
} |
11 | [
"As",
"Se",
"Tl"
] | 3 | {
"Tl": 4,
"As": 2,
"Se": 5
} | {
"Tl": 4,
"As": 2,
"Se": 5
} | Tl4As2Se5 | A2B4C5 | As-Se-Tl | 351.285908 | 6.439049 | 31.935083 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.45733167,
-0.24484634,
1.42514755
],
[
2.20900543,
6.07267568,
1.42514854
],
[
0.83708031,
0.56290927,
... | -38.008511 | [
[
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-0.12191572,
-0.00103862
],
[
-0.0273968,
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],
[
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],
[
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],
[
-0.12894703,
-0.2315776,
-0.56850531
],
[
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4 | [
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5 | [
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72 | [
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"Rh",
"Y"
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} | {
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} | Y6Rh2Pb | AB2C6 | Pb-Rh-Y | 1,933.070928 | 6.5041 | 26.848207 | {
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4 | [
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"Br": 2
} | {
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"As": 1,
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6 | [
"Cd",
"Pa",
"Pd"
] | 3 | {
"Pa": 2,
"Cd": 2,
"Pd": 2
} | {
"Pa": 1,
"Cd": 1,
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6 | [
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"Zn"
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"Zn": 5
} | {
"Ca": 1,
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} | CaZn5 | AB5 | Ca-Zn | 107.009956 | 5.696873 | 17.834993 | {
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4 | [
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"Cl": 1
} | {
"Sc": 2,
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"Cl": 1
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56 | [
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"Tl"
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} | {
"Mg": 1,
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"Hg": 3
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9 | [
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"Co",
"Ga",
"Ge"
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"Ce": 2,
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} | {
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"Ge": 2
} | Ce2Ga4CoGe2 | AB2C2D4 | Ce-Co-Ga-Ge | 168.073409 | 7.541652 | 18.674823 | {
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13 | [
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"Pt"
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4 | [
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"Mg"
] | 3 | {
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"Mg": 2,
"In": 1
} | {
"Ba": 1,
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"In": 1
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4 | [
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"Mg",
"Zn"
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"Eu": 1,
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"In": 1
} | {
"Eu": 1,
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"In": 1
} | EuMgZnIn | ABCD | Eu-In-Mg-Zn | 95.913244 | 6.17199 | 23.978311 | {
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3 | [
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"Mn",
"Os"
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"Mn": 1,
"Os": 1
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"Ca": 1,
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"Os": 1
} | CaMnOs | ABC | Ca-Mn-Os | 54.17961 | 8.742444 | 18.05987 | {
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60 | [
"Co",
"Pm",
"Te"
] | 3 | {
"Pm": 36,
"Co": 12,
"Te": 12
} | {
"Pm": 3,
"Co": 1,
"Te": 1
} | Pm3CoTe | ABC3 | Co-Pm-Te | 1,756.577857 | 7.050619 | 29.276298 | {
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12 | [
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"Rb",
"Te"
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} | {
"Rb": 2,
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"Te": 2
} | Rb2NaAgTe2 | ABC2D2 | Ag-Na-Rb-Te | 429.029644 | 4.311635 | 35.75247 | {
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5 | [
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"Cd": 1,
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} | {
"Cd": 1,
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"H": 1
} | CdCu2BH | ABCD2 | B-Cd-Cu-H | 56.871595 | 7.338108 | 11.374319 | {
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12 | [
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"Er",
"Pt"
] | 3 | {
"Er": 4,
"Pt": 6,
"Au": 2
} | {
"Er": 2,
"Pt": 3,
"Au": 1
} | Er2Pt3Au | AB2C3 | Au-Er-Pt | 278.949574 | 13.295483 | 23.245798 | {
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4 | [
"Ac",
"Au",
"P",
"Pb"
] | 4 | {
"Ac": 1,
"P": 1,
"Pb": 1,
"Au": 1
} | {
"Ac": 1,
"P": 1,
"Pb": 1,
"Au": 1
} | AcPPbAu | ABCD | Ac-Au-P-Pb | 103.827652 | 10.58976 | 25.956913 | {
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5 | [
"Ga",
"Re",
"Sr"
] | 3 | {
"Sr": 1,
"Ga": 1,
"Re": 3
} | {
"Sr": 1,
"Ga": 1,
"Re": 3
} | SrGaRe3 | ABC3 | Ga-Re-Sr | 104.384737 | 11.389464 | 20.876947 | {
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"symbol": "P1",
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... | -34.973649 | [
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4 | [
"Ca",
"Ru",
"Sb"
] | 3 | {
"Ca": 2,
"Sb": 1,
"Ru": 1
} | {
"Ca": 2,
"Sb": 1,
"Ru": 1
} | Ca2SbRu | ABC2 | Ca-Ru-Sb | 91.406553 | 5.504202 | 22.851638 | {
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60 | [
"In",
"Mg",
"Pd"
] | 3 | {
"Mg": 24,
"In": 12,
"Pd": 24
} | {
"Mg": 2,
"In": 1,
"Pd": 2
} | Mg2InPd2 | AB2C2 | In-Mg-Pd | 1,064.890683 | 7.04081 | 17.748178 | {
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"number": 1,
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4 | [
"As",
"Ba",
"Ca"
] | 3 | {
"Ba": 2,
"Ca": 1,
"As": 1
} | {
"Ba": 2,
"Ca": 1,
"As": 1
} | Ba2CaAs | ABC2 | As-Ba-Ca | 173.560106 | 3.728017 | 43.390026 | {
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72 | [
"Bi",
"S",
"Se"
] | 3 | {
"Bi": 36,
"Se": 18,
"S": 18
} | {
"Bi": 2,
"Se": 1,
"S": 1
} | Bi2SeS | ABC2 | Bi-S-Se | 1,918.406336 | 8.241856 | 26.644532 | {
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8 | [
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"Sb",
"Tc"
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"La": 4,
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"Sb": 2
} | {
"La": 2,
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"Sb": 1
} | La2TcSb | ABC2 | La-Sb-Tc | 217.012082 | 7.614654 | 27.12651 | {
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12 | [
"Al",
"B",
"N",
"Nd"
] | 4 | {
"Nd": 3,
"Al": 1,
"B": 2,
"N": 6
} | {
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"N": 6
} | Nd3Al(BN3)2 | AB2C3D6 | Al-B-N-Nd | 153.770506 | 6.105323 | 12.814209 | {
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54 | [
"I",
"Mg",
"Sr"
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"I": 36
} | {
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"I": 6
} | Sr(MgI3)2 | AB2C6 | I-Mg-Sr | 2,642.873028 | 3.384031 | 48.942093 | {
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5 | [
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} | {
"Zn": 1,
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} | ZnCo2HRh | ABCD2 | Co-H-Rh-Zn | 52.325443 | 9.113889 | 10.465089 | {
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72 | [
"H",
"Os",
"Pb"
] | 3 | {
"H": 48,
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"Pb": 16
} | {
"H": 6,
"Os": 1,
"Pb": 2
} | H6OsPb2 | AB2C6 | H-Os-Pb | 857.706624 | 9.458284 | 11.912592 | {
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11 | [
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"U"
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"K": 2,
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"S": 6
} | {
"K": 2,
"U": 3,
"S": 6
} | K2(US2)3 | A2B3C6 | K-S-U | 315.45125 | 5.183332 | 28.677386 | {
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7 | [
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"O",
"Zn"
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"Zn": 1,
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} | {
"Zn": 1,
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} | Zn(GaO2)2 | AB2C4 | Ga-O-Zn | 91.581762 | 4.874772 | 13.083109 | {
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5 | [
"As",
"N"
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"As": 1,
"N": 4
} | {
"As": 1,
"N": 4
} | AsN4 | AB4 | As-N | 53.049373 | 4.098916 | 10.609875 | {
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56 | [
"Mg",
"Pd",
"Pt"
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"Mg": 8,
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} | {
"Mg": 1,
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} | Mg(PdPt2)2 | AB2C4 | Mg-Pd-Pt | 872.496883 | 15.491787 | 15.580301 | {
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60 | [
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"I",
"Na"
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5 | [
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"Os",
"P"
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"Be": 1,
"P": 1,
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"Cl": 2
} | {
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} | BePOsCl2 | ABCD2 | Be-Cl-Os-P | 108.734261 | 4.598594 | 21.746852 | {
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4 | [
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"Y"
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"Mn": 2,
"Cd": 1
} | {
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} | YMn2Cd | ABC2 | Cd-Mn-Y | 81.915282 | 6.308323 | 20.47882 | {
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5 | [
"Cd",
"W",
"Zr"
] | 3 | {
"Zr": 1,
"Cd": 1,
"W": 3
} | {
"Zr": 1,
"Cd": 1,
"W": 3
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60 | [
"Li",
"Re",
"W"
] | 3 | {
"Li": 36,
"Re": 12,
"W": 12
} | {
"Li": 3,
"Re": 1,
"W": 1
} | Li3ReW | ABC3 | Li-Re-W | 948.704847 | 8.209781 | 15.811747 | {
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"symbol": "P1",
"number": 1,
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32 | [
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"K",
"Tl"
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"Cd": 12
} | {
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"Cd": 3
} | K3Tl2Cd3 | A2B3C3 | Cd-K-Tl | 1,188.647012 | 4.824087 | 37.145219 | {
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72 | [
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"Cl": 36
} | {
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} | ScPCl2 | ABC2 | Cl-P-Sc | 1,377.093564 | 3.187056 | 19.126299 | {
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80 | [
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} | {
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5 | [
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"Sn": 3,
"Au": 1
} | {
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4 | [
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"Re",
"Te"
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"Ir": 2
} | {
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"Ir": 2
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14 | [
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64 | [
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"Sc"
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} | La2ScAl | ABC2 | Al-La-Sc | 1,884.213691 | 4.931677 | 29.440839 | {
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14 | [
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} | {
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} | Sm4Ge2N | AB2C4 | Ge-N-Sm | 349.786199 | 7.222792 | 24.984728 | {
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4 | [
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} | {
"La": 2,
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} | La2PuPa | ABC2 | La-Pa-Pu | 115.008103 | 10.869943 | 28.752026 | {
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6 | [
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"Os"
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"Os": 2,
"Au": 4
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"Os": 1,
"Au": 2
} | OsAu2 | AB2 | Au-Os | 108.205977 | 17.929245 | 18.034329 | {
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7 | [
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"Sr"
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5 | [
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54 | [
"Br",
"Pb"
] | 2 | {
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60 | [
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6 | [
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"W"
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14 | [
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"Ca",
"In"
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"Ca": 2,
"In": 6,
"Ag": 6
} | {
"Ca": 1,
"In": 3,
"Ag": 3
} | Ca(InAg)3 | AB3C3 | Ag-Ca-In | 345.172054 | 6.813347 | 24.655147 | {
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5 | [
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"Zr"
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60 | [
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"Rb",
"Te"
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"Rb": 1,
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4 | [
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"Mn"
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"Co": 2,
"Cl": 1
} | {
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"Cl": 1
} | MnCo2Cl | ABC2 | Cl-Co-Mn | 55.363828 | 6.246309 | 13.840957 | {
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8 | [
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"Re"
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"Ni": 1,
"Ir": 6
} | {
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"Ni": 1,
"Ir": 6
} | ReNiIr6 | ABC6 | Ir-Ni-Re | 113.769435 | 20.407676 | 14.221179 | {
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4 | [
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72 | [
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"Sb"
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"Ba": 18,
"Mg": 36,
"Sb": 18
} | {
"Ba": 1,
"Mg": 2,
"Sb": 1
} | BaMg2Sb | ABC2 | Ba-Mg-Sb | 2,268.174419 | 4.05479 | 31.502422 | {
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5 | [
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"Sn",
"Zn"
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"Zn": 1,
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"Ir": 2,
"C": 1
} | {
"Zn": 1,
"Sn": 1,
"Ir": 2,
"C": 1
} | ZnSnIr2C | ABCD2 | C-Ir-Sn-Zn | 118.755117 | 8.117955 | 23.751023 | {
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5 | [
"In",
"Sb",
"Tl"
] | 3 | {
"Tl": 2,
"In": 2,
"Sb": 1
} | {
"Tl": 2,
"In": 2,
"Sb": 1
} | Tl2In2Sb | AB2C2 | In-Sb-Tl | 156.063363 | 8.088251 | 31.212673 | {
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"number": 44,
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5 | [
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"H",
"Nb",
"Ni"
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"Nb": 1,
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"Ni": 2,
"H": 1
} | {
"Nb": 1,
"Co": 1,
"Ni": 2,
"H": 1
} | NbCoNi2H | ABCD2 | Co-H-Nb-Ni | 52.167466 | 8.60181 | 10.433493 | {
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... | -31.591873 | [
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4 | [
"Au",
"Cu",
"Ge",
"Mg"
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"Mg": 1,
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"Au": 1
} | {
"Mg": 1,
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7 | [
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80 | [
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"Mn",
"O",
"Rh"
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} | {
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} | MnFe2RhO6 | ABC2D6 | Fe-Mn-O-Rh | 835.671621 | 5.810672 | 10.445895 | {
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16 | [
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"Zn"
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"Au": 4
} | {
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5 | [
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"Cd": 2
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"Tb": 1,
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"Cd": 2
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4 | [
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"Sb",
"Tl"
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"Tl": 1,
"Sb": 1,
"P": 2
} | {
"Tl": 1,
"Sb": 1,
"P": 2
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64 | [
"As",
"Br",
"Cl",
"La"
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"La": 32,
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"Cl": 8
} | {
"La": 4,
"As": 1,
"Br": 2,
"Cl": 1
} | La4AsBr2Cl | ABC2D4 | As-Br-Cl-La | 1,807.295399 | 6.069979 | 28.238991 | {
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11 | [
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"Tc",
"Ti"
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} | {
"Ti": 8,
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"Sb": 2
} | Ti8TcSb2 | AB2C8 | Sb-Tc-Ti | 196.087233 | 6.134961 | 17.826112 | {
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64 | [
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} | {
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4 | [
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4 | [
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6 | [
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6 | [
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5 | [
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6 | [
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80 | [
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3 | [
"Ca",
"Tl",
"W"
] | 3 | {
"Ca": 1,
"Tl": 1,
"W": 1
} | {
"Ca": 1,
"Tl": 1,
"W": 1
} | CaTlW | ABC | Ca-Tl-W | 67.378371 | 10.55548 | 22.459457 | {
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5 | [
"Hg",
"In",
"La"
] | 3 | {
"La": 1,
"In": 3,
"Hg": 1
} | {
"La": 1,
"In": 3,
"Hg": 1
} | LaIn3Hg | ABC3 | Hg-In-La | 245.249528 | 4.630895 | 49.049906 | {
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"symbol": "P1",
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6 | [
"Al",
"Cd",
"P"
] | 3 | {
"Al": 4,
"Cd": 1,
"P": 1
} | {
"Al": 4,
"Cd": 1,
"P": 1
} | Al4CdP | ABC4 | Al-Cd-P | 110.182327 | 3.787464 | 18.363721 | {
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4 | [
"Cl",
"Cr",
"Sr"
] | 3 | {
"Sr": 1,
"Cr": 2,
"Cl": 1
} | {
"Sr": 1,
"Cr": 2,
"Cl": 1
} | SrCr2Cl | ABC2 | Cl-Cr-Sr | 116.583037 | 3.234181 | 29.145759 | {
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"symbol": "P1",
"number": 1,
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6 | [
"I",
"Re",
"S"
] | 3 | {
"Re": 2,
"S": 2,
"I": 2
} | {
"Re": 1,
"S": 1,
"I": 1
} | ReSI | ABC | I-Re-S | 182.942192 | 6.266231 | 30.490365 | {
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4 | [
"Al",
"Cl",
"Si"
] | 3 | {
"Al": 1,
"Si": 1,
"Cl": 2
} | {
"Al": 1,
"Si": 1,
"Cl": 2
} | AlSiCl2 | ABC2 | Al-Cl-Si | 87.464207 | 2.391643 | 21.866052 | {
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60 | [
"Fe",
"H",
"In",
"Sc"
] | 4 | {
"Sc": 24,
"In": 12,
"Fe": 12,
"H": 12
} | {
"Sc": 2,
"In": 1,
"Fe": 1,
"H": 1
} | Sc2InFeH | ABCD2 | Fe-H-In-Sc | 935.4835 | 5.5719 | 15.591392 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
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} | {
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... | -324.769185 | [
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4 | [
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"Tl",
"Zr"
] | 3 | {
"Zr": 2,
"Tl": 1,
"As": 1
} | {
"Zr": 2,
"Tl": 1,
"As": 1
} | Zr2TlAs | ABC2 | As-Tl-Zr | 92.300757 | 8.307177 | 23.075189 | {
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"symbol": "P1",
"number": 1,
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60 | [
"Os",
"P",
"Sc",
"Se"
] | 4 | {
"Sc": 12,
"P": 12,
"Os": 24,
"Se": 12
} | {
"Sc": 1,
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"Os": 2,
"Se": 1
} | ScPOs2Se | ABCD2 | Os-P-Sc-Se | 1,133.527466 | 9.411001 | 18.892124 | {
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"symbol": "P1",
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... | -427.517739 | [
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0.640658578,
-0.340877043,
-5.239940677
] | matpes-custom_67510f51969bff2ecc001c04 | null | PBE | null | null | [
0.2967778587,
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0.9380781052,
0.1084276806,
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2.7633289047,
1.9514502686,
6.8178209152,
2.4495428686,
8.0801152578,
2.8135740377,
... | null | null | [
0.518802,
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0.461627,
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0.488629,
0.527043,
0.552502,
0.47625,
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0.432643,
0.465668,
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-1.015145,
-1.00942,
-0.981113,
0.360861,
0.3948... | {
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-0.573863,
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-0.63... | {
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} |
6 | [
"C",
"Ga",
"Na"
] | 3 | {
"Na": 2,
"Ga": 2,
"C": 2
} | {
"Na": 1,
"Ga": 1,
"C": 1
} | NaGaC | ABC | C-Ga-Na | 112.100819 | 3.102518 | 18.68347 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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0
],
[
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0
],
[
0,
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]
],
"pbc":... | -22.148243 | [
[
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],
[
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[
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[
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0.01... | [
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] | matpes-custom_67510f51969bff2ecc001c05 | null | PBE | null | null | [
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... | {
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} |
4 | [
"Fe",
"W",
"Zr"
] | 3 | {
"Zr": 2,
"Fe": 1,
"W": 1
} | {
"Zr": 2,
"Fe": 1,
"W": 1
} | Zr2FeW | ABC2 | Fe-W-Zr | 72.469653 | 9.672578 | 18.117413 | {
"crystal_system": "trigonal",
"symbol": "R-3m",
"number": 166,
"point_group": "-3m",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
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[
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[
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2... | -36.929217 | [
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[
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[
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[
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] | [
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1.145734104,
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1.110894252
] | matpes-custom_67510f51969bff2ecc001c06 | null | PBE | null | null | [
0.3667888643,
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] | null | null | [
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] | {
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"bond_order_sums": [
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"spin_moments": [
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],
"dipoles": [
[
-0.050911,
-0.00946,
-0.006394... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
8 | [
"Be",
"O",
"Y"
] | 3 | {
"Y": 2,
"Be": 4,
"O": 2
} | {
"Y": 1,
"Be": 2,
"O": 1
} | YBe2O | ABC2 | Be-O-Y | 117.619309 | 3.471019 | 14.702414 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
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0,
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],
[
0,
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0
],
[
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3.89388702
]
],
"pbc"... | -42.085284 | [
[
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-0.49098914
],
[
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0.37210922
],
[
-0.00994643,
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],
[
-0.10164545,
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-0.34440487
],
[
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0.50045048
],
[
0.35178213,
0.5664114... | [
-0.314444022,
-0.788710243,
0.724191286,
-0.788712322,
-0.747333673,
1.023913778,
0.724192261,
1.023914568,
0.620643103
] | matpes-custom_67510f51969bff2ecc001c07 | null | PBE | null | null | [
0.6012400685,
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0.8988514005,
0.4175709365,
0.8600271175,
0.7085323486,
0.8209700256,
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] | null | null | [
-0.011167,
-0.004863,
0.345688,
0.28242,
0.298103,
0.389585,
-0.650277,
-0.649488
] | {
"partial_charges": [
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],
"bond_order_sums": [
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],
"spin_moments": [
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... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} |
14 | [
"C",
"H",
"Sc"
] | 3 | {
"Sc": 8,
"H": 2,
"C": 4
} | {
"Sc": 4,
"H": 1,
"C": 2
} | Sc4HC2 | AB2C4 | C-H-Sc | 210.813803 | 3.227174 | 15.058129 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
6.67458177,
0.24147343,
-0.11008536
],
[
-0.24037905,
6.6746382,
0.10903085
],
[
-3.13662069,
-3.53327522,
... | -100.305693 | [
[
-1.12985029,
-0.19990856,
-0.13160195
],
[
0.24189711,
-0.35485977,
-0.0980504
],
[
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-1.10830023,
0.08696664
],
[
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1.14794809,
-0.28985671
],
[
-0.06654523,
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0.6739265
],
[
0.17370265,
0.497... | [
1.399803571,
-0.953025165,
0.432781941,
-0.953025046,
1.138926333,
0.162496344,
0.432783022,
0.162495509,
0.904022287
] | matpes-custom_67510f51969bff2ecc001c08 | null | PBE | null | null | [
1.1549217218,
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1.2193503829,
1.4994429665,
0.6843953927,
0.6622183768,
1.4460678842,
0.8705603637,
0.8111572548,
0.3336662142,
0.4442501479,
0.6876313737,
0.5951377321,
0.2372816497
] | null | null | [
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0.378212,
0.368936,
0.380333,
0.374621,
0.363663,
0.36332,
-0.120874,
-0.121752,
-0.649487,
-0.683424,
-0.702624,
-0.719545
] | {
"partial_charges": [
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1.012578,
1.016169,
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-0.82093,
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-1.584178,
-1.597904,
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"bond_order_sums": [
2.914796,
2.890685,
2.921059,
2.914065,
2.96863... | {
"original_mp_id": null,
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"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
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} |
72 | [
"Ir",
"Si",
"Ta"
] | 3 | {
"Ta": 36,
"Si": 18,
"Ir": 18
} | {
"Ta": 2,
"Si": 1,
"Ir": 1
} | Ta2SiIr | ABC2 | Ir-Si-Ta | 1,140.441927 | 15.258763 | 15.839471 | {
"crystal_system": "triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
10.81072731,
0,
0
],
[
0,
8.45179552,
0
],
[
0,
0,
12.48157185
]
],
"pbc": [
true,
... | -693.622978 | [
[
-0.24200971,
-3.11750036,
1.31427298
],
[
0.04323044,
1.12867172,
-1.77777665
],
[
0.98718396,
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],
[
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-1.20283415
],
[
-0.62678745,
-0.88779662,
-0.04623248
],
[
-0.68504426,
1.099171... | [
-10.199240176,
-0.066971597,
-0.14479467,
-0.066971327,
-10.268033712,
-0.659809615,
-0.144795022,
-0.65981022,
-8.371589192
] | matpes-custom_67510f51969bff2ecc001c09 | null | PBE | null | null | [
3.3918565212,
2.1062427542,
1.3971995921,
1.237790436,
1.0877420596,
3.1698843661,
1.4307797975,
3.449896193,
0.6148937147,
2.0748307495,
1.6455570955,
2.5864111654,
1.6093646663,
1.9839460556,
2.9642320371,
0.6936942066,
1.0878673955,
0.9655437575,
0.8911999284,
3.7994220769,
... | null | null | [
0.245118,
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0.333109,
0.114862,
0.258762,
0.201116,
0.27162,
0.155157,
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0.186718,
0.282115,
0.216377,
0.19688,
0.245264,
0.366567,
0.228785,
0.288035,
0.168042,
0.25494,
0.167905,
0.257693,
0.090101,
0.25912,
0.147984,
0.27559,
0.185221,... | {
"partial_charges": [
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0.209488,
0.305157,
0.191151,
0.330649,
0.244549,
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0.195104,
0.340962,
0.299688,
0.340286,
0.149891,
0.349325,
0.324963,
0.32785,
0.184906,
0.329026,
0.179688,
0.40888,
... | {
"original_mp_id": null,
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} |
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