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{
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"elements": [
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"density": 1.8919523864709218,
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"formula_full": "P24 S24 N24 Cl96 O48",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -1085.26426747,
"energy_per_atom": -5.0243716086574075,
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"is_stable": null,
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"band_gap": 3.9977,
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"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.942000Z",
"spacegroup": 14
},
{
"id": "mp-1197658",
"created_at": "2022-09-04T14:41:27.679011Z",
"structure_string": "Ba32 Cu64 P120\n1.0\n-0.000000 -10.168773 0.000000\n-14.208785 0.000000 0.000000\n0.000000 0.000000 -28.205812\nBa Cu P\n32 64 120\ndirect\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.005204 -0.000000 0.250000 Ba\n0.494796 0.500000 0.750000 Ba\n0.994796 -0.000000 0.750000 Ba\n0.505204 0.500000 0.250000 Ba\n0.991143 0.621780 0.315024 Ba\n0.508857 0.878220 0.815024 Ba\n0.508857 0.121780 0.684976 Ba\n0.991143 0.378220 0.184976 Ba\n0.008857 0.378220 0.684976 Ba\n0.491143 0.121780 0.184976 Ba\n0.491143 0.878220 0.315024 Ba\n0.008857 0.621780 0.815024 Ba\n0.008586 0.874442 0.441076 Ba\n0.491414 0.625558 0.941076 Ba\n0.491414 0.374442 0.558924 Ba\n0.008586 0.125558 0.058924 Ba\n0.991414 0.125558 0.558924 Ba\n0.508586 0.374442 0.058924 Ba\n0.508586 0.625558 0.441076 Ba\n0.991414 0.874442 0.941076 Ba\n0.253555 0.750651 0.123902 Ba\n0.246445 0.749349 0.623902 Ba\n0.246445 0.250651 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{
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"elements": [
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"density": 1.410503454805189,
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},
{
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"elements": [
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"formula_full": "Ca24 Mg24 B48 O120",
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},
{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 0.390205 0.839188 Si\n0.666676 0.333324 0.210763 Si\n0.333351 0.666676 0.210763 Si\n0.333324 0.666675 0.789237 Si\n0.666649 0.333325 0.789237 Si\n0.666674 0.333325 0.339370 Si\n0.333350 0.666675 0.339370 Si\n0.333325 0.666676 0.660629 Si\n0.666650 0.333324 0.660629 Si\n0.390165 0.000000 0.287611 Si\n0.609837 0.609838 0.287612 Si\n-0.000001 0.390162 0.287612 Si\n0.609838 1.000000 0.287611 Si\n0.390164 0.390164 0.287611 Si\n0.000000 0.609836 0.287611 Si\n0.609835 1.000000 0.712388 Si\n0.390163 0.390162 0.712388 Si\n0.000001 0.609838 0.712388 Si\n0.390162 0.000000 0.712389 Si\n0.609836 0.609836 0.712388 Si\n0.000000 0.390164 0.712388 Si\n0.421278 0.210639 0.345838 Si\n0.789362 0.578723 0.345837 Si\n0.789365 0.210635 0.345838 Si\n0.210640 0.789361 0.345838 Si\n0.210639 0.421277 0.345837 Si\n0.578730 0.789365 0.345838 Si\n0.578722 0.789361 0.654162 Si\n0.210638 0.421277 0.654163 Si\n0.210635 0.789365 0.654162 Si\n0.789360 0.210639 0.654162 Si\n0.789361 0.578723 0.654163 Si\n0.421270 0.210635 0.654162 Si\n0.254402 0.127202 0.439980 Si\n0.872799 0.745598 0.439981 Si\n0.872801 0.127201 0.439983 Si\n0.127201 0.872798 0.439980 Si\n0.127202 0.254402 0.439981 Si\n0.745600 0.872799 0.439983 Si\n0.745598 0.872799 0.560020 Si\n0.127200 0.254402 0.560019 Si\n0.127199 0.872799 0.560018 Si\n0.872799 0.127201 0.560020 Si\n0.872798 0.745598 0.560019 Si\n0.254401 0.127201 0.560018 Si\n0.666678 0.333312 -0.000000 O\n0.333366 0.666688 -0.000000 O\n0.543439 0.271714 0.083204 O\n0.728286 0.456561 0.083203 O\n0.728290 0.271711 0.083202 O\n0.271725 0.728286 0.083204 O\n0.271725 0.543439 0.083203 O\n0.456578 0.728289 0.083202 O\n0.456566 0.728289 0.916792 O\n0.271713 0.543439 0.916797 O\n0.271712 0.728286 0.916802 O\n0.728277 0.271711 0.916792 O\n0.728274 0.456561 0.916797 O\n0.543426 0.271714 0.916802 O\n0.393827 0.105245 0.135536 O\n0.711419 0.606168 0.135537 O\n0.894765 0.288579 0.135535 O\n0.288582 0.894755 0.135536 O\n0.105251 0.393832 0.135537 O\n0.606186 0.711421 0.135535 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O\n0.666621 0.333311 0.725434 O\n0.376447 0.000000 0.224159 O\n0.623555 0.623555 0.224159 O\n0.000000 0.376445 0.224159 O\n0.623554 1.000000 0.224160 O\n0.376445 0.376445 0.224159 O\n0.000000 0.623555 0.224159 O\n0.623553 1.000000 0.775840 O\n0.376445 0.376445 0.775841 O\n0.000000 0.623555 0.775841 O\n0.376446 0.000000 0.775841 O\n0.623554 0.623554 0.775841 O\n1.000000 0.376446 0.775841 O\n0.499999 0.000000 0.146043 O\n0.499999 0.500000 0.146043 O\n0.999999 0.500000 0.146043 O\n0.500002 1.000000 0.853957 O\n0.500001 0.500000 0.853957 O\n0.000001 0.500000 0.853957 O\n0.499998 0.000000 0.302097 O\n0.499999 0.500000 0.302097 O\n0.999999 0.500000 0.302097 O\n0.500001 1.000000 0.697903 O\n0.500001 0.500000 0.697903 O\n0.000001 0.500000 0.697903 O\n0.393608 0.105367 0.311499 O\n0.711760 0.606390 0.311499 O\n0.894634 0.288239 0.311498 O\n0.288241 0.894633 0.311499 O\n0.105370 0.393610 0.311499 O\n0.606395 0.711761 0.311498 O\n0.606394 0.894633 0.311498 O\n0.288241 0.393607 0.311498 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"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1805.1828265000004,
"energy_per_atom": -8.357327900462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1706.2548265,
"band_gap": 5.5444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
}
]
}