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{
"id": "mp-1200060",
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"structure_string": "Tm6 Ge26 Ir8\n1.0\n9.027590 0.000000 0.000000\n0.000000 9.027590 0.000000\n0.000000 0.000000 9.027590\nTm Ge Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Tm\n0.500000 0.250000 0.000000 Tm\n0.750000 0.000000 0.500000 Tm\n0.000000 0.500000 0.250000 Tm\n0.500000 0.750000 0.000000 Tm\n0.250000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.809744 0.354676 0.500000 Ge\n0.645324 0.500000 0.809744 Ge\n0.500000 0.190256 0.645324 Ge\n0.190256 0.645324 0.500000 Ge\n0.354676 0.500000 0.190256 Ge\n0.500000 0.809744 0.354676 Ge\n0.809744 0.645324 0.500000 Ge\n0.645324 0.500000 0.190256 Ge\n0.190256 0.354676 0.500000 Ge\n0.354676 0.500000 0.809744 Ge\n0.500000 0.809744 0.645324 Ge\n0.500000 0.190256 0.354676 Ge\n0.309744 0.000000 0.854676 Ge\n0.145324 0.309744 0.000000 Ge\n0.000000 0.145324 0.690256 Ge\n0.690256 0.000000 0.145324 Ge\n0.854676 0.690256 0.000000 Ge\n0.000000 0.854676 0.309744 Ge\n0.309744 0.000000 0.145324 Ge\n0.145324 0.690256 0.000000 Ge\n0.690256 0.000000 0.854676 Ge\n0.854676 0.309744 0.000000 Ge\n0.000000 0.145324 0.309744 Ge\n0.000000 0.854676 0.690256 Ge\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"updated_at": "2021-11-28T01:36:22.764000Z",
"spacegroup": 223
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{
"id": "mp-1189966",
"created_at": "2022-09-04T14:43:38.982762Z",
"structure_string": "Dy4 Ga12 Ni1\n1.0\n-4.304109 4.304109 4.304109\n4.304109 -4.304109 4.304109\n4.304109 4.304109 -4.304109\nDy Ga Ni\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.710547 0.710547 0.000000 Ga\n0.289453 0.000000 0.289453 Ga\n0.000000 0.289453 0.289453 Ga\n0.289453 0.289453 0.000000 Ga\n0.710547 0.000000 0.710547 Ga\n0.000000 0.710547 0.710547 Ga\n0.000000 0.000000 0.000000 Ni\n",
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"elements": [
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"density": 8.045844432674174,
"density_atomic": 0.053301465092896266,
"volume": 318.9405764057632,
"volume_molar": 11.298264971712006,
"formula_full": "Dy4 Ga12 Ni1",
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"formula_anonymous": "AB4C12",
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"updated_at": "2021-11-28T01:36:20.978000Z",
"spacegroup": 229
},
{
"id": "mp-1198351",
"created_at": "2022-09-04T14:43:39.002155Z",
"structure_string": "La24 Mo48 O180\n1.0\n0.000000 -13.262325 0.000000\n-14.033731 0.000000 1.283325\n0.011747 0.000000 -20.358192\nLa Mo O\n24 48 180\ndirect\n0.632325 0.555995 0.709661 La\n0.132325 0.944005 0.290339 La\n0.367675 0.444005 0.290339 La\n0.867675 0.055995 0.709661 La\n0.617146 0.715933 0.545847 La\n0.117146 0.784067 0.454153 La\n0.382854 0.284067 0.454153 La\n0.882854 0.215933 0.545847 La\n0.114375 0.647848 0.622867 La\n0.614375 0.852152 0.377133 La\n0.885625 0.352152 0.377133 La\n0.385625 0.147848 0.622867 La\n0.341536 0.822559 0.944830 La\n0.841536 0.677441 0.055170 La\n0.658464 0.177441 0.055170 La\n0.158464 0.322559 0.944830 La\n0.374973 0.977004 0.794067 La\n0.874973 0.522996 0.205933 La\n0.625027 0.022996 0.205933 La\n0.125027 0.477004 0.794067 La\n0.873059 0.888746 0.865649 La\n0.373059 0.611254 0.134351 La\n0.126941 0.111254 0.134351 La\n0.626941 0.388746 0.865649 La\n0.652729 0.433573 0.516285 Mo\n0.152729 0.066427 0.483715 Mo\n0.347271 0.566427 0.483715 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"formula_full": "La24 Mo48 O180",
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"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
},
{
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"id": "mp-1225959",
"created_at": "2022-09-04T14:43:39.343319Z",
"structure_string": "Cs2 Mg2 Ni2 F12\n1.0\n-3.645251 3.698621 5.197939\n3.645251 -3.698621 5.197939\n3.645251 3.698621 -5.197939\nCs Mg Ni F\n2 2 2 12\ndirect\n0.371775 0.621775 0.750000 Cs\n0.628225 0.378225 0.250000 Cs\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.318021 0.068021 0.250000 F\n0.930793 0.680793 0.250000 F\n0.325938 0.692633 0.261692 F\n0.930940 0.064245 0.238308 F\n0.325938 0.064245 0.633305 F\n0.930940 0.692633 0.866695 F\n0.681979 0.931979 0.750000 F\n0.069207 0.319207 0.750000 F\n0.674062 0.307367 0.738308 F\n0.069060 0.935755 0.761692 F\n0.674062 0.935755 0.366695 F\n0.069060 0.307367 0.133305 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Ni",
"F"
],
"chemical_system": "Cs-F-Mg-Ni",
"density": 3.9083678127007393,
"density_atomic": 0.06421168496085433,
"volume": 280.3228105752625,
"volume_molar": 9.378574575128042,
"formula_full": "Cs2 Mg2 Ni2 F12",
"formula_reduced": "CsMgNiF6",
"formula_anonymous": "ABCD6",
"energy": -90.53250731,
"energy_per_atom": -5.029583739444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.90650731,
"band_gap": 0.3863999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.509000Z",
"spacegroup": 74
}
]
}