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{
"id": "mp-707854",
"created_at": "2022-09-04T14:41:28.587254Z",
"structure_string": "Cs4 H96 Ru4 S8 O80\n1.0\n12.474673 0.000000 0.000000\n0.000000 12.474673 0.000000\n0.000000 0.000000 12.474673\nCs H Ru S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.219195 0.508388 0.229459 H\n0.780805 0.008388 0.270541 H\n0.280805 0.491612 0.729459 H\n0.719195 0.991612 0.770541 H\n0.229459 0.219195 0.508388 H\n0.270541 0.780805 0.008388 H\n0.729459 0.280805 0.491612 H\n0.770541 0.719195 0.991612 H\n0.508388 0.229459 0.219195 H\n0.008388 0.270541 0.780805 H\n0.491612 0.729459 0.280805 H\n0.991612 0.770541 0.719195 H\n0.780805 0.491612 0.770541 H\n0.219195 0.991612 0.729459 H\n0.719195 0.508388 0.270541 H\n0.280805 0.008388 0.229459 H\n0.770541 0.780805 0.491612 H\n0.729459 0.219195 0.991612 H\n0.270541 0.719195 0.508388 H\n0.229459 0.280805 0.008388 H\n0.491612 0.770541 0.780805 H\n0.991612 0.729459 0.219195 H\n0.508388 0.270541 0.719195 H\n0.008388 0.229459 0.280805 H\n0.181792 0.627585 0.220555 H\n0.818208 0.127585 0.279445 H\n0.318208 0.372415 0.720555 H\n0.681792 0.872415 0.779445 H\n0.220555 0.181792 0.627585 H\n0.279445 0.818208 0.127585 H\n0.720555 0.318208 0.372415 H\n0.779445 0.681792 0.872415 H\n0.627585 0.220555 0.181792 H\n0.127585 0.279445 0.818208 H\n0.372415 0.720555 0.318208 H\n0.872415 0.779445 0.681792 H\n0.818208 0.372415 0.779445 H\n0.181792 0.872415 0.720555 H\n0.681792 0.627585 0.279445 H\n0.318208 0.127585 0.220555 H\n0.779445 0.818208 0.372415 H\n0.720555 0.181792 0.872415 H\n0.279445 0.681792 0.627585 H\n0.220555 0.318208 0.127585 H\n0.372415 0.779445 0.818208 H\n0.872415 0.720555 0.181792 H\n0.627585 0.279445 0.681792 H\n0.127585 0.220555 0.318208 H\n0.476505 0.710006 0.937304 H\n0.523495 0.210006 0.562696 H\n0.023495 0.289994 0.437304 H\n0.976505 0.789994 0.062696 H\n0.937304 0.476505 0.710006 H\n0.562696 0.523495 0.210006 H\n0.437304 0.023495 0.289994 H\n0.062696 0.976505 0.789994 H\n0.710006 0.937304 0.476505 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H\n0.437195 0.027751 0.705865 H\n0.062805 0.972249 0.205865 H\n0.294135 0.937195 0.472249 H\n0.794135 0.562805 0.527751 H\n0.705865 0.437195 0.027751 H\n0.205865 0.062805 0.972249 H\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.173794 0.826206 0.326206 S\n0.826206 0.326206 0.173794 S\n0.326206 0.173794 0.826206 S\n0.673794 0.673794 0.673794 S\n0.826206 0.173794 0.673794 S\n0.173794 0.673794 0.826206 S\n0.673794 0.826206 0.173794 S\n0.326206 0.326206 0.326206 S\n0.243353 0.756647 0.256647 O\n0.756647 0.256647 0.243353 O\n0.256647 0.243353 0.756647 O\n0.743353 0.743353 0.743353 O\n0.756647 0.243353 0.743353 O\n0.243353 0.743353 0.756647 O\n0.743353 0.756647 0.243353 O\n0.256647 0.256647 0.256647 O\n0.064111 0.778875 0.333801 O\n0.935889 0.278875 0.166199 O\n0.435889 0.221125 0.833801 O\n0.564111 0.721125 0.666199 O\n0.333801 0.064111 0.778875 O\n0.166199 0.935889 0.278875 O\n0.833801 0.435889 0.221125 O\n0.666199 0.564111 0.721125 O\n0.778875 0.333801 0.064111 O\n0.278875 0.166199 0.935889 O\n0.221125 0.833801 0.435889 O\n0.721125 0.666199 0.564111 O\n0.935889 0.221125 0.666199 O\n0.064111 0.721125 0.833801 O\n0.564111 0.778875 0.166199 O\n0.435889 0.278875 0.333801 O\n0.666199 0.935889 0.221125 O\n0.833801 0.064111 0.721125 O\n0.166199 0.564111 0.778875 O\n0.333801 0.435889 0.278875 O\n0.221125 0.666199 0.935889 O\n0.721125 0.833801 0.064111 O\n0.778875 0.166199 0.564111 O\n0.278875 0.333801 0.435889 O\n0.156598 0.553268 0.209277 O\n0.843402 0.053268 0.290723 O\n0.343402 0.446732 0.709277 O\n0.656598 0.946732 0.790723 O\n0.209277 0.156598 0.553268 O\n0.290723 0.843402 0.053268 O\n0.709277 0.343402 0.446732 O\n0.790723 0.656598 0.946732 O\n0.553268 0.209277 0.156598 O\n0.053268 0.290723 0.843402 O\n0.446732 0.709277 0.343402 O\n0.946732 0.790723 0.656598 O\n0.843402 0.446732 0.790723 O\n0.156598 0.946732 0.709277 O\n0.656598 0.553268 0.290723 O\n0.343402 0.053268 0.209277 O\n0.790723 0.843402 0.446732 O\n0.709277 0.156598 0.946732 O\n0.290723 0.656598 0.553268 O\n0.209277 0.343402 0.053268 O\n0.446732 0.790723 0.843402 O\n0.946732 0.709277 0.156598 O\n0.553268 0.290723 0.656598 O\n0.053268 0.209277 0.343402 O\n0.502127 0.663594 0.999587 O\n0.497873 0.163594 0.500413 O\n0.997873 0.336406 0.499587 O\n0.002127 0.836406 0.000413 O\n0.999587 0.502127 0.663594 O\n0.500413 0.497873 0.163594 O\n0.499587 0.997873 0.336406 O\n0.000413 0.002127 0.836406 O\n0.663594 0.999587 0.502127 O\n0.163594 0.500413 0.497873 O\n0.336406 0.499587 0.997873 O\n0.836406 0.000413 0.002127 O\n0.497873 0.336406 0.000413 O\n0.502127 0.836406 0.499587 O\n0.002127 0.663594 0.500413 O\n0.997873 0.163594 0.999587 O\n0.000413 0.497873 0.336406 O\n0.499587 0.502127 0.836406 O\n0.500413 0.002127 0.663594 O\n0.999587 0.997873 0.163594 O\n0.336406 0.000413 0.497873 O\n0.836406 0.499587 0.502127 O\n0.663594 0.500413 0.002127 O\n0.163594 0.999587 0.997873 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"H",
"Ru",
"S",
"O"
],
"chemical_system": "Cs-H-O-Ru-S",
"density": 2.197600218187411,
"density_atomic": 0.09890396851863925,
"volume": 1941.2770071386574,
"volume_molar": 6.088876766219021,
"formula_full": "Cs4 H96 Ru4 S8 O80",
"formula_reduced": "CsH24Ru(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1065.80343953,
"energy_per_atom": -5.5510595808854175,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1010.84343953,
"band_gap": 0.4185999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.007013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.477000Z",
"spacegroup": 205
},
{
"id": "mp-1195142",
"created_at": "2022-09-04T14:47:45.831920Z",
"structure_string": "Cs16 Er8 Si48 O112 F8\n1.0\n0.000000 -0.000000 -14.684640\n-8.768869 -12.521697 -0.000000\n-8.768869 12.521697 0.000000\nCs Er Si O F\n16 8 48 112 8\ndirect\n0.980404 0.093738 0.906262 Cs\n0.019596 0.906262 0.093738 Cs\n0.480404 0.406262 0.593738 Cs\n0.519596 0.593738 0.406262 Cs\n0.997793 0.613414 0.386586 Cs\n0.002207 0.386586 0.613414 Cs\n0.497793 0.886586 0.113414 Cs\n0.502207 0.113414 0.886586 Cs\n0.988558 0.895199 0.602098 Cs\n0.011442 0.602098 0.895199 Cs\n0.488558 0.102098 0.395199 Cs\n0.511442 0.395199 0.102098 Cs\n0.011442 0.104801 0.397902 Cs\n0.988558 0.397902 0.104801 Cs\n0.511442 0.897902 0.604801 Cs\n0.488558 0.604801 0.897902 Cs\n0.748293 0.749791 0.499654 Er\n0.251707 0.499654 0.749791 Er\n0.248293 0.999654 0.249791 Er\n0.751707 0.249791 0.999654 Er\n0.251707 0.250209 0.500346 Er\n0.748293 0.500346 0.250209 Er\n0.751707 0.000346 0.750209 Er\n0.248293 0.750209 0.000346 Er\n0.102434 0.630599 0.655536 Si\n0.897566 0.655536 0.630599 Si\n0.602434 0.155536 0.130599 Si\n0.397566 0.130599 0.155536 Si\n0.897566 0.369401 0.344464 Si\n0.102434 0.344464 0.369401 Si\n0.397566 0.844464 0.869401 Si\n0.602434 0.869401 0.844464 Si\n0.248627 0.839968 0.479534 Si\n0.751373 0.479534 0.839968 Si\n0.748627 0.979534 0.339968 Si\n0.251373 0.339968 0.979534 Si\n0.751373 0.160032 0.520466 Si\n0.248627 0.520466 0.160032 Si\n0.251373 0.020466 0.660032 Si\n0.748627 0.660032 0.020466 Si\n0.393642 0.673689 0.681263 Si\n0.606358 0.681263 0.673689 Si\n0.893642 0.181263 0.173689 Si\n0.106358 0.173689 0.181263 Si\n0.606358 0.326311 0.318737 Si\n0.393642 0.318737 0.326311 Si\n0.106358 0.818737 0.826311 Si\n0.893642 0.826311 0.818737 Si\n0.894070 0.836328 0.342055 Si\n0.105930 0.342055 0.836328 Si\n0.394070 0.842055 0.336328 Si\n0.605930 0.336328 0.842055 Si\n0.105930 0.163672 0.657945 Si\n0.894070 0.657945 0.163672 Si\n0.605930 0.157945 0.663672 Si\n0.394070 0.663672 0.157945 Si\n0.104665 0.851482 0.327455 Si\n0.895335 0.327455 0.851482 Si\n0.604665 0.827455 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F\n0.758709 0.105331 0.894669 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.4791740682698378,
"density_atomic": 0.05953894793805902,
"volume": 3224.779856703985,
"volume_molar": 10.11462407139793,
"formula_full": "Cs16 Er8 Si48 O112 F8",
"formula_reduced": "Cs2ErSi6O14F",
"formula_anonymous": "ABC2D6E14",
"energy": -1514.9217731800002,
"energy_per_atom": -7.890217568645834,
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"energy_uncorrected": -1434.28177318,
"band_gap": 4.7321,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 64
},
{
"id": "mp-1199807",
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"elements": [
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"density": 3.3869084311370603,
"density_atomic": 0.10303172497641733,
"volume": 1863.503693099833,
"volume_molar": 5.844938305534914,
"formula_full": "Cr24 B56 Cl8 O104",
"formula_reduced": "Cr3B7ClO13",
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"updated_at": "2021-11-28T01:38:26.653000Z",
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},
{
"id": "mp-1199458",
"created_at": "2022-09-04T14:43:12.259160Z",
"structure_string": "Co12 B6 P24 H12 Pb24 Cl6 O108\n1.0\n-4.918416 -8.519084 0.000002\n4.918419 -8.519086 0.000007\n0.000017 -5.679404 30.763960\nCo B P H Pb Cl O\n12 6 24 12 24 6 108\ndirect\n0.813308 0.549695 0.339824 Co\n0.549671 0.297198 0.339822 Co\n0.297243 0.813299 0.339830 Co\n0.313309 0.797174 0.839824 Co\n0.797243 0.049631 0.839830 Co\n0.049671 0.313310 0.839822 Co\n0.186698 0.450340 0.660174 Co\n0.450341 0.702783 0.660177 Co\n0.702767 0.186694 0.660173 Co\n0.686697 0.202786 0.160175 Co\n0.202766 0.950364 0.160173 Co\n0.950341 0.686697 0.160177 Co\n0.249996 0.729546 0.250001 B\n0.729538 0.770467 0.249998 B\n0.770463 0.249999 0.250002 B\n0.749997 0.270455 0.750002 B\n0.270463 0.229536 0.750002 B\n0.229538 0.749996 0.749997 B\n0.927045 0.494375 0.439349 P\n0.494371 0.139239 0.439345 P\n0.139200 0.927056 0.439350 P\n0.427046 0.639224 0.939350 P\n0.639204 0.994391 0.939347 P\n0.994370 0.427045 0.939346 P\n0.072949 0.505613 0.560658 P\n0.505623 0.860764 0.560660 P\n0.860794 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O\n0.185892 0.547683 0.177240 O\n",
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"elements": [
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],
"chemical_system": "B-Cl-Co-H-O-P-Pb",
"density": 5.436903124691487,
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"volume_molar": 8.086120474107554,
"formula_full": "Co12 B6 P24 H12 Pb24 Cl6 O108",
"formula_reduced": "Co2BP4H2Pb4ClO18",
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"energy": -1353.65127195,
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"updated_at": "2021-11-28T01:36:09.402000Z",
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},
{
"id": "mp-849663",
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C\n0.763310 0.995954 0.383582 C\n0.263310 0.504046 0.883582 C\n0.263310 0.495954 0.616418 C\n0.236690 0.995954 0.883582 C\n0.236690 0.004046 0.616418 C\n0.557740 0.809267 0.213677 C\n0.557740 0.190733 0.286323 C\n0.942260 0.690733 0.213677 C\n0.942260 0.309267 0.286323 C\n0.442260 0.190733 0.786323 C\n0.442260 0.809267 0.713677 C\n0.057740 0.309267 0.786323 C\n0.057740 0.690733 0.713677 C\n0.007781 0.730974 0.962181 C\n0.007781 0.269026 0.537819 C\n0.492219 0.769026 0.962181 C\n0.492219 0.230974 0.537819 C\n0.992219 0.269026 0.037819 C\n0.992219 0.730974 0.462181 C\n0.507781 0.230974 0.037819 C\n0.507781 0.769026 0.462181 C\n0.282789 0.571529 0.336016 Se\n0.282789 0.428471 0.163984 Se\n0.217211 0.928471 0.336016 Se\n0.217211 0.071529 0.163984 Se\n0.717211 0.428471 0.663983 Se\n0.717211 0.571529 0.836017 Se\n0.782789 0.071529 0.663983 Se\n0.782789 0.928471 0.836017 Se\n0.240291 0.442588 0.415572 Se\n0.240291 0.557412 0.084428 Se\n0.259709 0.057412 0.415572 Se\n0.259709 0.942588 0.084428 Se\n0.759709 0.557412 0.584428 Se\n0.759709 0.442588 0.915572 Se\n0.740291 0.942588 0.584428 Se\n0.740291 0.057412 0.915572 Se\n0.432900 0.500000 0.250000 Se\n0.067100 0.000000 0.250000 Se\n0.567100 0.500000 0.750000 Se\n0.932900 0.000000 0.750000 Se\n0.818904 0.573345 0.076734 N\n0.818904 0.426655 0.423266 N\n0.681096 0.926655 0.076734 N\n0.681096 0.073345 0.423266 N\n0.181096 0.426655 0.923266 N\n0.181096 0.573345 0.576734 N\n0.318904 0.073345 0.923266 N\n0.318904 0.926655 0.576734 N\n0.918486 0.804948 0.001665 N\n0.918486 0.195052 0.498335 N\n0.581514 0.695052 0.001665 N\n0.581514 0.304948 0.498335 N\n0.081514 0.195052 0.998335 N\n0.081514 0.804948 0.501665 N\n0.418486 0.304948 0.998335 N\n0.418486 0.695052 0.501665 N\n0.555928 0.743289 0.154441 N\n0.555928 0.256711 0.345559 N\n0.944072 0.756711 0.154441 N\n0.944072 0.243289 0.345559 N\n0.444072 0.256711 0.845559 N\n0.444072 0.743289 0.654441 N\n0.055928 0.243289 0.845559 N\n0.055928 0.756711 0.654441 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
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"C",
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],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.8160600412037715,
"density_atomic": 0.08252968012019261,
"volume": 2326.435770990262,
"volume_molar": 7.296939417709626,
"formula_full": "Mn4 H120 C24 Se20 N24",
"formula_reduced": "MnH30C6Se5N6",
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"updated_at": "2021-11-28T01:34:29.222000Z",
"spacegroup": 52
},
{
"id": "mp-24108",
"created_at": "2022-09-04T14:46:04.069124Z",
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O\n0.579352 0.186145 0.263665 O\n0.079352 0.313855 0.736335 O\n0.420648 0.686145 0.236335 O\n0.313855 0.736335 0.079352 O\n0.236335 0.420648 0.686145 O\n0.736335 0.079352 0.313855 O\n0.186145 0.263665 0.579352 O\n0.263665 0.579352 0.186145 O\n0.686145 0.236335 0.420648 O\n0.813855 0.763665 0.920648 O\n0.763665 0.920648 0.813855 O\n0.920648 0.813855 0.763665 O\n0.420648 0.813855 0.736335 O\n0.920648 0.686145 0.263665 O\n0.579352 0.313855 0.763665 O\n0.686145 0.263665 0.920648 O\n0.763665 0.579352 0.313855 O\n0.263665 0.920648 0.686145 O\n0.813855 0.736335 0.420648 O\n0.736335 0.420648 0.813855 O\n0.313855 0.763665 0.579352 O\n0.186145 0.236335 0.079352 O\n0.236335 0.079352 0.186145 O\n0.079352 0.186145 0.236335 O\n0.260431 0.260431 0.260431 O\n0.239569 0.760431 0.260431 O\n0.760431 0.260431 0.239569 O\n0.739569 0.739569 0.739569 O\n0.739569 0.760431 0.239569 O\n0.760431 0.239569 0.739569 O\n0.239569 0.739569 0.760431 O\n0.260431 0.239569 0.760431 O\n",
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"elements": [
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],
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"density": 1.9011967856916328,
"density_atomic": 0.10069492763941536,
"volume": 1906.7494709122248,
"volume_molar": 5.980580056192157,
"formula_full": "Rb4 Cr4 H96 S8 O80",
"formula_reduced": "RbCrH24(SO10)2",
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"energy": -1082.89920155,
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"updated_at": "2021-11-28T01:37:17.970000Z",
"spacegroup": 205
}
]
}