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{
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"results": [
{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.2097110098845643,
"density_atomic": 0.0787339093341307,
"volume": 469.9372902084606,
"volume_molar": 7.648725702725188,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.95369787,
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"band_gap": 0.1628000000000007,
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"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 1
},
{
"id": "mp-1197282",
"created_at": "2022-09-04T14:46:55.244825Z",
"structure_string": "Cu8 Sn24 H216 C72 N8 Cl8\n1.0\n16.324049 0.000000 -0.000000\n-0.000000 16.324049 -0.000000\n-0.000000 -0.000000 16.324049\nCu Sn H C N Cl\n8 24 216 72 8 8\ndirect\n0.231179 0.731179 0.768821 Cu\n0.731179 0.768821 0.231179 Cu\n0.768821 0.231179 0.731179 Cu\n0.268821 0.268821 0.268821 Cu\n0.729906 0.729906 0.729906 Cu\n0.270094 0.229906 0.770094 Cu\n0.229906 0.770094 0.270094 Cu\n0.770094 0.270094 0.229906 Cu\n0.168918 0.544738 0.777463 Sn\n0.222537 0.668918 0.955262 Sn\n0.044738 0.722537 0.831082 Sn\n0.668918 0.955262 0.222537 Sn\n0.722537 0.831082 0.044738 Sn\n0.544738 0.777463 0.168918 Sn\n0.831082 0.044738 0.722537 Sn\n0.777463 0.168918 0.544738 Sn\n0.955262 0.222537 0.668918 Sn\n0.331082 0.455262 0.277463 Sn\n0.277463 0.331082 0.455262 Sn\n0.455262 0.277463 0.331082 Sn\n0.542171 0.718630 0.671095 Sn\n0.328905 0.042171 0.781370 Sn\n0.218630 0.828905 0.457829 Sn\n0.042171 0.781370 0.328905 Sn\n0.828905 0.457829 0.218630 Sn\n0.718630 0.671095 0.542171 Sn\n0.457829 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N\n0.663451 0.663451 0.663451 N\n0.336549 0.163451 0.836549 N\n0.163451 0.836549 0.336549 N\n0.836549 0.336549 0.163451 N\n0.305749 0.805749 0.694251 Cl\n0.805749 0.694251 0.305749 Cl\n0.694251 0.305749 0.805749 Cl\n0.194251 0.194251 0.194251 Cl\n0.804423 0.804423 0.804423 Cl\n0.195577 0.304423 0.695577 Cl\n0.304423 0.695577 0.195577 Cl\n0.695577 0.195577 0.304423 Cl\n",
"nsites": 336,
"nelements": 6,
"elements": [
"Cu",
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Sn",
"density": 1.84592136413982,
"density_atomic": 0.07724237312902389,
"volume": 4349.944031869053,
"volume_molar": 7.796421207749216,
"formula_full": "Cu8 Sn24 H216 C72 N8 Cl8",
"formula_reduced": "CuSn3H27C9NCl",
"formula_anonymous": "ABCD3E9F27",
"energy": -1653.225451,
"energy_per_atom": -4.920313842261905,
"energy_above_hull": null,
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"energy_uncorrected": -1645.425451,
"band_gap": 2.8063,
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"updated_at": "2021-11-28T01:37:51.498000Z",
"spacegroup": 198
},
{
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{
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{
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"chemical_system": "C-Co-K-N-O-S",
"density": 1.4082390321729614,
"density_atomic": 0.03656683889324,
"volume": 984.4985535967455,
"volume_molar": 16.46885796604446,
"formula_full": "K4 Co2 C8 S8 N8 O6",
"formula_reduced": "K2CoC4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -225.14170391,
"energy_per_atom": -6.253936219722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.83170391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0037863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.116000Z",
"spacegroup": 18
}
]
}