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{
"id": "mp-1195806",
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{
"id": "mp-756393",
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"structure_string": "Er4 Nb4 O14\n1.0\n0.000000 5.155210 5.155210\n5.155210 0.000000 5.155210\n5.155210 5.155210 0.000000\nEr Nb O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Er\n0.125000 0.125000 0.625000 Er\n0.625000 0.125000 0.125000 Er\n0.125000 0.625000 0.125000 Er\n0.625000 0.125000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.972627 0.527373 0.972627 O\n0.250000 0.250000 0.250000 O\n0.722627 0.277373 0.722627 O\n0.722627 0.722627 0.277373 O\n0.277373 0.722627 0.722627 O\n0.972627 0.972627 0.527373 O\n0.527373 0.972627 0.972627 O\n0.972627 0.527373 0.527373 O\n0.527373 0.527373 0.972627 O\n0.722627 0.277373 0.277373 O\n0.277373 0.277373 0.722627 O\n0.000000 0.000000 0.000000 O\n0.277373 0.722627 0.277373 O\n0.527373 0.972627 0.527373 O\n",
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{
"id": "mp-1208177",
"created_at": "2022-09-04T14:46:24.700211Z",
"structure_string": "U8 Co2\n1.0\n-4.762911 -4.762911 0.000000\n-4.762911 0.000000 -4.762911\n0.000000 -4.762911 -4.762911\nU Co\n8 2\ndirect\n0.600794 0.600794 0.600794 U\n0.197617 0.600794 0.600794 U\n0.600794 0.197617 0.600794 U\n0.552383 0.149206 0.149206 U\n0.149206 0.149206 0.149206 U\n0.600794 0.600794 0.197617 U\n0.149206 0.552383 0.149206 U\n0.149206 0.149206 0.552383 U\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Co\n",
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{
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"structure_string": "Nb12 Fe12 N4\n1.0\n0.000000 5.648376 5.648376\n5.648376 0.000000 5.648376\n5.648376 5.648376 0.000000\nNb Fe N\n12 12 4\ndirect\n0.801024 0.801024 0.198976 Nb\n0.198976 0.198976 0.801024 Nb\n0.801024 0.198976 0.801024 Nb\n0.198976 0.801024 0.198976 Nb\n0.198976 0.801024 0.801024 Nb\n0.801024 0.198976 0.198976 Nb\n0.448976 0.448976 0.051024 Nb\n0.051024 0.051024 0.448976 Nb\n0.448976 0.051024 0.448976 Nb\n0.051024 0.448976 0.051024 Nb\n0.051024 0.448976 0.448976 Nb\n0.448976 0.051024 0.051024 Nb\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.725865 0.424712 0.424712 Fe\n0.424712 0.725865 0.424712 Fe\n0.424712 0.424712 0.725865 Fe\n0.424712 0.424712 0.424712 Fe\n0.524135 0.825288 0.825288 Fe\n0.825288 0.524135 0.825288 Fe\n0.825288 0.825288 0.524135 Fe\n0.825288 0.825288 0.825288 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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"formula_full": "Nb12 Fe12 N4",
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{
"id": "mp-2665",
"created_at": "2022-09-04T14:46:57.415825Z",
"structure_string": "Pr2 Ru4\n1.0\n0.000000 3.855283 3.855283\n3.855283 0.000000 3.855283\n3.855283 3.855283 0.000000\nPr Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
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{
"id": "mp-1214280",
"created_at": "2022-09-04T14:46:25.200229Z",
"structure_string": "Bi2 Pt2 O28\n1.0\n0.000000 5.773606 5.773606\n5.773606 0.000000 5.773606\n5.773606 5.773606 0.000000\nBi Pt O\n2 2 28\ndirect\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Bi\n0.000000 0.000000 0.000000 Pt\n0.250000 0.250000 0.250000 Pt\n0.845759 0.450363 0.450363 O\n0.450363 0.845759 0.253515 O\n0.450363 0.253515 0.845759 O\n0.450363 0.845759 0.450363 O\n0.404241 0.799637 0.996485 O\n0.404241 0.799637 0.799637 O\n0.253515 0.450363 0.450363 O\n0.253515 0.450363 0.845759 O\n0.799637 0.404241 0.799637 O\n0.799637 0.404241 0.996485 O\n0.845759 0.450363 0.253515 O\n0.799637 0.996485 0.799637 O\n0.799637 0.996485 0.404241 O\n0.450363 0.253515 0.450363 O\n0.996485 0.799637 0.404241 O\n0.996485 0.799637 0.799637 O\n0.450363 0.450363 0.845759 O\n0.253515 0.845759 0.450363 O\n0.450363 0.450363 0.253515 O\n0.845759 0.253515 0.450363 O\n0.996485 0.404241 0.799637 O\n0.799637 0.799637 0.404241 O\n0.404241 0.996485 0.799637 O\n0.799637 0.799637 0.996485 O\n0.125000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n0.625000 0.125000 0.125000 O\n",
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{
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"structure_string": "V4 S8\n1.0\n0.000000 4.688340 4.688340\n4.688340 0.000000 4.688340\n4.688340 4.688340 0.000000\nV S\n4 8\ndirect\n0.625000 0.625000 0.125000 V\n0.625000 0.125000 0.625000 V\n0.125000 0.625000 0.625000 V\n0.625000 0.625000 0.625000 V\n0.876715 0.876715 0.876715 S\n0.880146 0.373285 0.373285 S\n0.373285 0.373285 0.880146 S\n0.373285 0.880146 0.373285 S\n0.373285 0.373285 0.373285 S\n0.369854 0.876715 0.876715 S\n0.876715 0.369854 0.876715 S\n0.876715 0.876715 0.369854 S\n",
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{
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{
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"structure_string": "Mn4 Zn2 Se8\n1.0\n0.000000 5.351266 5.351266\n5.351266 0.000000 5.351266\n5.351266 5.351266 0.000000\nMn Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.847936 0.384021 0.384021 Se\n0.384021 0.847936 0.384021 Se\n0.384021 0.384021 0.847936 Se\n0.384021 0.384021 0.384021 Se\n0.402064 0.865979 0.865979 Se\n0.865979 0.402064 0.865979 Se\n0.865979 0.865979 0.402064 Se\n0.865979 0.865979 0.865979 Se\n",
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{
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{
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"created_at": "2022-09-04T14:46:26.970447Z",
"structure_string": "V12 Fe12 C4\n1.0\n0.000000 5.360005 5.360005\n5.360005 0.000000 5.360005\n5.360005 5.360005 0.000000\nV Fe C\n12 12 4\ndirect\n0.805836 0.805836 0.194164 V\n0.194164 0.194164 0.805836 V\n0.805836 0.194164 0.805836 V\n0.194164 0.805836 0.194164 V\n0.194164 0.805836 0.805836 V\n0.805836 0.194164 0.194164 V\n0.444164 0.444164 0.055836 V\n0.055836 0.055836 0.444164 V\n0.444164 0.055836 0.444164 V\n0.055836 0.444164 0.055836 V\n0.055836 0.444164 0.444164 V\n0.444164 0.055836 0.055836 V\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.739473 0.420176 0.420176 Fe\n0.420176 0.739473 0.420176 Fe\n0.420176 0.420176 0.739473 Fe\n0.420176 0.420176 0.420176 Fe\n0.510527 0.829824 0.829824 Fe\n0.829824 0.510527 0.829824 Fe\n0.829824 0.829824 0.510527 Fe\n0.829824 0.829824 0.829824 Fe\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.125000 0.125000 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"Fe",
"C"
],
"chemical_system": "C-Fe-V",
"density": 7.168125280821245,
"density_atomic": 0.09091435275766743,
"volume": 307.982173888804,
"volume_molar": 6.62397143831848,
"formula_full": "V12 Fe12 C4",
"formula_reduced": "V3Fe3C",
"formula_anonymous": "AB3C3",
"energy": -253.99045458,
"energy_per_atom": -9.07108766357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.99045458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9921463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.970000Z",
"spacegroup": 227
},
{
"id": "mp-1045358",
"created_at": "2022-09-04T14:46:27.081193Z",
"structure_string": "Li2 Cr4 S8\n1.0\n0.000000 4.997508 4.997508\n4.997508 0.000000 4.997508\n4.997508 4.997508 0.000000\nLi Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.906805 0.364398 0.364398 S\n0.364398 0.364398 0.906805 S\n0.364398 0.364398 0.364398 S\n0.343195 0.885602 0.885602 S\n0.885602 0.343195 0.885602 S\n0.885602 0.885602 0.343195 S\n0.364398 0.906805 0.364398 S\n0.885602 0.885602 0.885602 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 3.182272988031949,
"density_atomic": 0.05608381473264218,
"volume": 249.62638627096902,
"volume_molar": 10.73775168238505,
"formula_full": "Li2 Cr4 S8",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.72529678,
"energy_per_atom": -6.480378341428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.70129678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.561000Z",
"spacegroup": 227
}
]
}