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{
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"structure_string": "V2 Cr4 O8\n1.0\n0.000000 4.282564 4.282564\n4.282564 0.000000 4.282564\n4.282564 4.282564 0.000000\nV Cr O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.904211 0.365263 0.365263 O\n0.884737 0.884737 0.345789 O\n0.365263 0.904211 0.365263 O\n0.365263 0.365263 0.365263 O\n0.884737 0.884737 0.884737 O\n0.884737 0.345789 0.884737 O\n0.365263 0.365263 0.904211 O\n0.345789 0.884737 0.884737 O\n",
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{
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{
"id": "mp-1209970",
"created_at": "2022-09-04T14:48:31.405205Z",
"structure_string": "Nd8 Ir2\n1.0\n-5.628043 -5.628043 0.000000\n-5.628043 0.000000 -5.628043\n0.000000 -5.628043 -5.628043\nNd Ir\n8 2\ndirect\n0.611827 0.611827 0.611827 Nd\n0.164519 0.611827 0.611827 Nd\n0.611827 0.164519 0.611827 Nd\n0.585481 0.138173 0.138173 Nd\n0.138173 0.138173 0.138173 Nd\n0.611827 0.611827 0.164519 Nd\n0.138173 0.585481 0.138173 Nd\n0.138173 0.138173 0.585481 Nd\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-1204577",
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"nsites": 312,
"nelements": 3,
"elements": [
"Te",
"C",
"F"
],
"chemical_system": "C-F-Te",
"density": 2.4965263969418325,
"density_atomic": 0.05965498234306339,
"volume": 5230.074467305227,
"volume_molar": 10.094950201087851,
"formula_full": "Te24 C96 F192",
"formula_reduced": "Te(CF2)4",
"formula_anonymous": "AB4C8",
"energy": -1742.14255441,
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"updated_at": "2021-11-28T01:34:45.276000Z",
"spacegroup": 228
},
{
"id": "mp-24429",
"created_at": "2022-09-04T14:40:41.797456Z",
"structure_string": "Cr8 Cu8 H144 Br40 N48\n1.0\n14.342753 0.000000 8.280792\n4.780918 13.522477 8.280792\n0.000000 0.000000 16.561584\nH N Cr Cu Br\n144 48 8 8 40\ndirect\n0.996503 0.930124 0.184344 H\n0.569876 0.315656 0.110971 H\n0.110971 0.503497 0.569876 H\n0.569876 0.110971 0.503497 H\n0.315656 0.503497 0.110971 H\n0.315656 0.110971 0.569876 H\n0.110971 0.315656 0.503497 H\n0.184344 0.996503 0.930124 H\n0.930124 0.184344 0.996503 H\n0.389029 0.996503 0.184344 H\n0.930124 0.389029 0.184344 H\n0.389029 0.930124 0.996503 H\n0.184344 0.930124 0.389029 H\n0.996503 0.184344 0.389029 H\n0.996503 0.389029 0.930124 H\n0.110971 0.569876 0.315656 H\n0.503497 0.110971 0.315656 H\n0.503497 0.569876 0.110971 H\n0.569876 0.503497 0.315656 H\n0.315656 0.569876 0.503497 H\n0.503497 0.315656 0.569876 H\n0.184344 0.389029 0.996503 H\n0.389029 0.184344 0.930124 H\n0.930124 0.996503 0.389029 H\n0.003497 0.069876 0.815656 H\n0.430124 0.684344 0.889029 H\n0.889029 0.496503 0.430124 H\n0.430124 0.889029 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H\n0.549517 0.814279 0.017786 H\n0.017786 0.118418 0.549517 H\n0.943875 0.052068 0.156005 H\n0.447932 0.343995 0.151948 H\n0.151948 0.556125 0.447932 H\n0.447932 0.151948 0.556125 H\n0.343995 0.556125 0.151948 H\n0.343995 0.151948 0.447932 H\n0.151948 0.343995 0.556125 H\n0.156005 0.943875 0.052068 H\n0.052068 0.156005 0.943875 H\n0.348052 0.943875 0.156005 H\n0.052068 0.348052 0.156005 H\n0.348052 0.052068 0.943875 H\n0.156005 0.052068 0.348052 H\n0.943875 0.156005 0.348052 H\n0.943875 0.348052 0.052068 H\n0.151948 0.447932 0.343995 H\n0.556125 0.151948 0.343995 H\n0.556125 0.447932 0.151948 H\n0.447932 0.556125 0.343995 H\n0.343995 0.447932 0.556125 H\n0.556125 0.343995 0.447932 H\n0.156005 0.348052 0.943875 H\n0.348052 0.156005 0.052068 H\n0.052068 0.943875 0.348052 H\n0.056125 0.947932 0.843995 H\n0.552068 0.656005 0.848052 H\n0.848052 0.443875 0.552068 H\n0.552068 0.848052 0.443875 H\n0.656005 0.443875 0.848052 H\n0.656005 0.848052 0.552068 H\n0.848052 0.656005 0.443875 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Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.189206 0.189206 0.189206 Br\n0.310794 0.310794 0.567619 Br\n0.567619 0.310794 0.310794 Br\n0.310794 0.567619 0.310794 Br\n0.932381 0.189206 0.189206 Br\n0.189206 0.932381 0.189206 Br\n0.189206 0.189206 0.932381 Br\n0.310794 0.310794 0.310794 Br\n0.810794 0.810794 0.810794 Br\n0.689206 0.689206 0.432381 Br\n0.432381 0.689206 0.689206 Br\n0.689206 0.432381 0.689206 Br\n0.067619 0.810794 0.810794 Br\n0.810794 0.067619 0.810794 Br\n0.810794 0.810794 0.067619 Br\n0.689206 0.689206 0.689206 Br\n0.750000 0.093918 0.406082 Br\n0.406082 0.093918 0.250000 Br\n0.250000 0.750000 0.406082 Br\n0.406082 0.250000 0.750000 Br\n0.093918 0.750000 0.250000 Br\n0.093918 0.250000 0.406082 Br\n0.250000 0.093918 0.750000 Br\n0.406082 0.750000 0.093918 Br\n0.093918 0.406082 0.750000 Br\n0.750000 0.406082 0.250000 Br\n0.750000 0.250000 0.093918 Br\n0.250000 0.406082 0.093918 Br\n0.250000 0.906082 0.593918 Br\n0.593918 0.906082 0.750000 Br\n0.750000 0.250000 0.593918 Br\n0.593918 0.750000 0.250000 Br\n0.906082 0.250000 0.750000 Br\n0.906082 0.750000 0.593918 Br\n0.750000 0.906082 0.250000 Br\n0.593918 0.250000 0.906082 Br\n0.906082 0.593918 0.250000 Br\n0.250000 0.593918 0.750000 Br\n0.250000 0.750000 0.906082 Br\n0.750000 0.593918 0.906082 Br\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cr",
"Cu",
"Br"
],
"chemical_system": "Br-Cr-Cu-H-N",
"density": 2.5527376122849383,
"density_atomic": 0.07720777523801671,
"volume": 3212.1117236633713,
"volume_molar": 7.799914893849615,
"formula_full": "Cr8 Cu8 H144 Br40 N48",
"formula_reduced": "CrCuH18Br5N6",
"formula_anonymous": "ABC5D6E18",
"energy": -1227.3018318400002,
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"band_gap": 0.2672,
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"updated_at": "2021-11-28T01:35:05.794000Z",
"spacegroup": 228
},
{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
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{
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Cl\n0.308939 0.308939 0.573184 Cl\n0.573184 0.308939 0.308939 Cl\n0.308939 0.573184 0.308939 Cl\n0.926816 0.191061 0.191061 Cl\n0.191061 0.926816 0.191061 Cl\n0.191061 0.191061 0.926816 Cl\n0.308939 0.308939 0.308939 Cl\n0.808939 0.808939 0.808939 Cl\n0.691061 0.691061 0.426816 Cl\n0.426816 0.691061 0.691061 Cl\n0.691061 0.426816 0.691061 Cl\n0.073184 0.808939 0.808939 Cl\n0.808939 0.073184 0.808939 Cl\n0.808939 0.808939 0.073184 Cl\n0.691061 0.691061 0.691061 Cl\n0.750000 0.096388 0.403612 Cl\n0.403612 0.096388 0.250000 Cl\n0.250000 0.750000 0.403612 Cl\n0.403612 0.250000 0.750000 Cl\n0.096388 0.750000 0.250000 Cl\n0.096388 0.250000 0.403612 Cl\n0.250000 0.096388 0.750000 Cl\n0.403612 0.750000 0.096388 Cl\n0.096388 0.403612 0.750000 Cl\n0.750000 0.403612 0.250000 Cl\n0.750000 0.250000 0.096388 Cl\n0.250000 0.403612 0.096388 Cl\n0.250000 0.903612 0.596388 Cl\n0.596388 0.903612 0.750000 Cl\n0.750000 0.250000 0.596388 Cl\n0.596388 0.750000 0.250000 Cl\n0.903612 0.250000 0.750000 Cl\n0.903612 0.750000 0.596388 Cl\n0.750000 0.903612 0.250000 Cl\n0.596388 0.250000 0.903612 Cl\n0.903612 0.596388 0.250000 Cl\n0.250000 0.596388 0.750000 Cl\n0.250000 0.750000 0.903612 Cl\n0.750000 0.596388 0.903612 Cl\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
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"elements": [
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"N",
"Cl",
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],
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"density": 1.8423090041908725,
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"formula_full": "Cr8 Cu8 H144 N48 Cl40",
"formula_reduced": "CrCuH18N6Cl5",
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"updated_at": "2021-11-28T01:35:29.841000Z",
"spacegroup": 228
},
{
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Cl\n0.904580 0.750000 0.595420 Cl\n0.750000 0.904580 0.250000 Cl\n0.595420 0.250000 0.904580 Cl\n0.904580 0.595420 0.250000 Cl\n0.250000 0.595420 0.750000 Cl\n0.250000 0.750000 0.904580 Cl\n0.750000 0.595420 0.904580 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cu"
],
"chemical_system": "Cl-Co-Cu-H-N",
"density": 1.9245994907983826,
"density_atomic": 0.08939339700531249,
"volume": 2774.254120640049,
"volume_molar": 6.736672910687257,
"formula_full": "Co8 Cu8 H144 N48 Cl40",
"formula_reduced": "CoCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1221.68940062,
"energy_per_atom": -4.926166937983871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1179.80140062,
"band_gap": 0.4956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.0000006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
},
{
"id": "mp-1196489",
"created_at": "2022-09-04T14:42:54.694222Z",
"structure_string": "Te8 Br48 N16\n1.0\n0.000000 12.645876 12.645876\n12.645876 0.000000 12.645876\n12.645876 12.645876 0.000000\nTe Br N\n8 48 16\ndirect\n0.875000 0.375000 0.375000 Te\n0.375000 0.875000 0.375000 Te\n0.375000 0.375000 0.875000 Te\n0.375000 0.375000 0.375000 Te\n0.375000 0.875000 0.875000 Te\n0.875000 0.875000 0.375000 Te\n0.875000 0.375000 0.875000 Te\n0.875000 0.875000 0.875000 Te\n0.976038 0.475866 0.292657 Br\n0.475866 0.976038 0.255440 Br\n0.292657 0.255440 0.976038 Br\n0.255440 0.292657 0.475866 Br\n0.475866 0.292657 0.976038 Br\n0.976038 0.255440 0.475866 Br\n0.255440 0.976038 0.292657 Br\n0.292657 0.475866 0.255440 Br\n0.292657 0.976038 0.475866 Br\n0.255440 0.475866 0.976038 Br\n0.976038 0.292657 0.255440 Br\n0.475866 0.255440 0.292657 Br\n0.773962 0.274134 0.457343 Br\n0.274134 0.773962 0.494560 Br\n0.457343 0.494560 0.773962 Br\n0.494560 0.457343 0.274134 Br\n0.274134 0.457343 0.773962 Br\n0.773962 0.494560 0.274134 Br\n0.494560 0.773962 0.457343 Br\n0.457343 0.274134 0.494560 Br\n0.457343 0.773962 0.274134 Br\n0.494560 0.274134 0.773962 Br\n0.773962 0.457343 0.494560 Br\n0.274134 0.494560 0.457343 Br\n0.476038 0.792657 0.975866 Br\n0.975866 0.755440 0.476038 Br\n0.792657 0.476038 0.755440 Br\n0.755440 0.975866 0.792657 Br\n0.975866 0.476038 0.792657 Br\n0.476038 0.975866 0.755440 Br\n0.755440 0.792657 0.476038 Br\n0.792657 0.755440 0.975866 Br\n0.792657 0.975866 0.476038 Br\n0.755440 0.476038 0.975866 Br\n0.476038 0.755440 0.792657 Br\n0.975866 0.792657 0.755440 Br\n0.273962 0.957343 0.774134 Br\n0.774134 0.994560 0.273962 Br\n0.957343 0.273962 0.994560 Br\n0.994560 0.774134 0.957343 Br\n0.774134 0.273962 0.957343 Br\n0.273962 0.774134 0.994560 Br\n0.994560 0.957343 0.273962 Br\n0.957343 0.994560 0.774134 Br\n0.957343 0.774134 0.273962 Br\n0.994560 0.273962 0.774134 Br\n0.273962 0.994560 0.957343 Br\n0.774134 0.957343 0.994560 Br\n0.250000 0.250000 0.250000 N\n0.500000 0.500000 0.500000 N\n0.750000 0.750000 0.750000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n0.250000 0.250000 0.750000 N\n0.750000 0.750000 0.250000 N\n0.250000 0.750000 0.250000 N\n0.750000 0.250000 0.750000 N\n0.750000 0.250000 0.250000 N\n0.250000 0.750000 0.750000 N\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Te",
"Br",
"N"
],
"chemical_system": "Br-N-Te",
"density": 2.0857470368500675,
"density_atomic": 0.017801464960968034,
"volume": 4044.6109439795614,
"volume_molar": 33.8294672556686,
"formula_full": "Te8 Br48 N16",
"formula_reduced": "Te(Br3N)2",
"formula_anonymous": "AB2C6",
"energy": -190.04500088,
"energy_per_atom": -2.639513901111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.63700088,
"band_gap": 0.3281,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.8277854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.329000Z",
"spacegroup": 228
}
]
}