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{
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"results": [
{
"id": "mp-1248625",
"created_at": "2022-09-04T14:43:22.391715Z",
"structure_string": "Mg2 Mn2 Si4 O12\n1.0\n5.316563 0.182125 1.291942\n1.545995 6.680599 0.579734\n0.247974 -0.089965 6.876641\nMg Mn Si O\n2 2 4 12\ndirect\n0.749984 0.241669 0.758352 Mg\n0.250007 0.758354 0.241645 Mg\n0.749994 0.895306 0.104708 Mn\n0.249979 0.104623 0.895343 Mn\n0.209549 0.211985 0.384199 Si\n0.290456 0.615797 0.788009 Si\n0.709547 0.384213 0.211988 Si\n0.790459 0.788022 0.615789 Si\n0.426936 0.346483 0.352806 O\n0.073075 0.647221 0.653506 O\n0.573087 0.653512 0.647197 O\n0.926947 0.352805 0.346471 O\n0.128390 0.143435 0.618306 O\n0.371573 0.381686 0.856565 O\n0.871605 0.856562 0.381691 O\n0.628407 0.618308 0.143445 O\n0.832445 0.216658 0.030379 O\n0.667537 0.969629 0.783343 O\n0.332464 0.030386 0.216648 O\n0.167557 0.783350 0.969611 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Mg2 Mn2 Si4 O12",
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"energy": -162.4440208,
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"updated_at": "2021-11-28T01:36:18.700000Z",
"spacegroup": 15
},
{
"id": "mp-766032",
"created_at": "2022-09-04T14:43:22.397024Z",
"structure_string": "Li8 Ni4 C8 O24\n1.0\n-2.140049 0.044005 4.720043\n4.332298 -0.012174 4.763019\n0.156440 15.516131 -0.091105\nLi Ni C O\n8 4 8 24\ndirect\n0.339138 0.263833 0.462061 Li\n0.339164 0.263882 0.962083 Li\n0.151897 0.248614 0.211992 Li\n0.151842 0.248589 0.712038 Li\n0.822299 0.799123 0.282045 Li\n0.822343 0.798947 0.782025 Li\n0.657808 0.737099 0.036878 Li\n0.657725 0.737040 0.536863 Li\n0.498122 0.501590 0.750804 Ni\n0.997031 0.004364 0.000177 Ni\n0.498409 0.501448 0.250962 Ni\n0.996188 0.004927 0.500222 Ni\n0.708700 0.137543 0.131459 C\n0.708496 0.137569 0.631560 C\n0.787942 0.365945 0.381153 C\n0.787903 0.365837 0.881119 C\n0.208693 0.639037 0.119541 C\n0.208528 0.639059 0.619509 C\n0.286243 0.867813 0.369257 C\n0.286434 0.867634 0.869151 C\n0.965073 0.123518 0.128053 O\n0.964865 0.123583 0.628124 O\n0.602703 0.097059 0.059945 O\n0.602415 0.097259 0.560018 O\n0.566053 0.180738 0.202374 O\n0.565942 0.180634 0.702465 O\n0.932110 0.320720 0.451708 O\n0.932233 0.320474 0.951663 O\n0.892546 0.404568 0.309326 O\n0.892461 0.404502 0.809276 O\n0.529777 0.382598 0.378292 O\n0.529744 0.382577 0.878273 O\n0.466641 0.621310 0.122924 O\n0.466588 0.621209 0.622884 O\n0.103588 0.596893 0.191223 O\n0.103534 0.596811 0.691209 O\n0.431823 0.818748 0.299256 O\n0.431960 0.818634 0.799133 O\n0.062647 0.688395 0.049543 O\n0.062447 0.688578 0.549566 O\n0.390837 0.910371 0.440881 O\n0.391134 0.910145 0.940775 O\n0.028382 0.885162 0.372449 O\n0.028647 0.884927 0.872377 O\n",
"nsites": 44,
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"elements": [
"Li",
"Ni",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O",
"density": 2.690304919572189,
"density_atomic": 0.09253459836817375,
"volume": 475.4978221760274,
"volume_molar": 6.507988218676105,
"formula_full": "Li8 Ni4 C8 O24",
"formula_reduced": "Li2Ni(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -316.15970591,
"energy_per_atom": -7.18544786159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -289.50770591,
"band_gap": 3.5794,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.848000Z",
"spacegroup": 1
},
{
"id": "mp-1215656",
"created_at": "2022-09-04T14:43:22.614265Z",
"structure_string": "Zn1 Fe4 Cu1 O8\n1.0\n5.198494 -3.018968 0.000000\n5.198494 3.018968 0.000000\n3.445262 0.000000 4.926326\nZn Fe Cu O\n1 4 1 8\ndirect\n0.998564 0.998564 0.998564 Zn\n0.373877 0.373877 0.878446 Fe\n0.878446 0.373877 0.373877 Fe\n0.373877 0.878446 0.373877 Fe\n0.751724 0.751724 0.751724 Fe\n0.373790 0.373790 0.373790 Cu\n0.134642 0.134642 0.134642 O\n0.130433 0.130433 0.594886 O\n0.594886 0.130433 0.130433 O\n0.130433 0.594886 0.130433 O\n0.618451 0.618451 0.618451 O\n0.623285 0.623285 0.144308 O\n0.144308 0.623285 0.623285 O\n0.623285 0.144308 0.623285 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-Zn",
"density": 5.158219159091709,
"density_atomic": 0.09053965501398743,
"volume": 154.6283780056059,
"volume_molar": 6.651384698858905,
"formula_full": "Zn1 Fe4 Cu1 O8",
"formula_reduced": "ZnFe4CuO8",
"formula_anonymous": "ABC4D8",
"energy": -100.35512414,
"energy_per_atom": -7.168223152857143,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -85.83512414,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.668000Z",
"spacegroup": 160
},
{
"id": "mp-1180136",
"created_at": "2022-09-04T14:43:22.621164Z",
"structure_string": "Na2 P2 O2\n1.0\n-1.547904 3.057593 4.639195\n1.547904 -3.057593 4.639195\n1.547904 3.057593 -4.639195\nNa P O\n2 2 2\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 P\n0.500000 0.000000 0.000000 P\n0.250000 0.507172 0.257172 O\n0.750000 0.492828 0.742828 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.645579235545176,
"density_atomic": 0.068316393819736,
"volume": 87.82664986433538,
"volume_molar": 8.815074132704376,
"formula_full": "Na2 P2 O2",
"formula_reduced": "NaPO",
"formula_anonymous": "ABC",
"energy": -26.70734278,
"energy_per_atom": -4.451223796666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -25.33334278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.258000Z",
"spacegroup": 74
},
{
"id": "mp-1096589",
"created_at": "2022-09-04T14:43:33.467345Z",
"structure_string": "Hf1 Ti1 Fe2\n1.0\n-4.442476 5.787509 8.074677\n4.442476 -5.787509 8.074677\n4.442476 5.787509 -8.074677\nHf Ti Fe\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ti\n0.000000 0.244251 0.244251 Fe\n0.000000 0.755749 0.755749 Fe\n",
"nsites": 4,
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"elements": [
"Hf",
"Ti",
"Fe"
],
"chemical_system": "Fe-Hf-Ti",
"density": 0.675965084145417,
"density_atomic": 0.004816793980689918,
"volume": 830.4278771389497,
"volume_molar": 125.02383917896853,
"formula_full": "Hf1 Ti1 Fe2",
"formula_reduced": "HfTiFe2",
"formula_anonymous": "ABC2",
"energy": -21.63956048,
"energy_per_atom": -5.40989012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -21.63956048,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:18.742000Z",
"spacegroup": 71
},
{
"id": "mp-1075928",
"created_at": "2022-09-04T14:43:21.956433Z",
"structure_string": "Sr4 Ca4 Co8 O24\n1.0\n7.659349 0.000000 0.000000\n0.000000 7.659349 0.000000\n0.000000 0.000000 7.657479\nSr Ca Co O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.749988 0.250012 0.750714 Co\n0.250012 0.250012 0.750714 Co\n0.749988 0.250012 0.249286 Co\n0.250012 0.250012 0.249286 Co\n0.749988 0.749988 0.750714 Co\n0.250012 0.749988 0.750714 Co\n0.749988 0.749988 0.249286 Co\n0.250012 0.749988 0.249286 Co\n0.749989 0.000000 0.752795 O\n0.250011 0.000000 0.752795 O\n0.749989 0.000000 0.247205 O\n0.250011 0.000000 0.247205 O\n0.749972 0.500000 0.750095 O\n0.250028 0.500000 0.750095 O\n0.749972 0.500000 0.249905 O\n0.250028 0.500000 0.249905 O\n0.748630 0.251370 0.500000 O\n0.251370 0.251370 0.500000 O\n0.751328 0.248672 0.000000 O\n0.248672 0.248672 0.000000 O\n0.748630 0.748630 0.500000 O\n0.251370 0.748630 0.500000 O\n0.751328 0.751328 0.000000 O\n0.248672 0.751328 0.000000 O\n0.500000 0.250028 0.750095 O\n0.000000 0.250011 0.752795 O\n0.500000 0.250028 0.249905 O\n0.000000 0.250011 0.247205 O\n0.500000 0.749972 0.750095 O\n0.000000 0.749989 0.752795 O\n0.500000 0.749972 0.249905 O\n0.000000 0.749989 0.247205 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sr",
"density": 5.050188240497346,
"density_atomic": 0.08904108829143362,
"volume": 449.23080756918694,
"volume_molar": 6.763327892275292,
"formula_full": "Sr4 Ca4 Co8 O24",
"formula_reduced": "SrCa(CoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -267.83468731,
"energy_per_atom": -6.69586718275,
"energy_above_hull": null,
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"energy_uncorrected": -238.24268731,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:14.156000Z",
"spacegroup": 123
},
{
"id": "mp-542417",
"created_at": "2022-09-04T14:43:21.957868Z",
"structure_string": "Cs4 Mg2 H24 S4 O28\n1.0\n12.970043 0.000000 0.000000\n0.000000 6.421304 0.000000\n0.000000 2.693845 8.999787\nCs Mg H S O\n4 2 24 4 28\ndirect\n0.356861 0.648238 0.127066 Cs\n0.856861 0.351762 0.372934 Cs\n0.643139 0.351762 0.872934 Cs\n0.143139 0.648238 0.627066 Cs\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.099962 0.682330 0.212894 H\n0.599962 0.317670 0.287106 H\n0.900038 0.317670 0.787106 H\n0.400038 0.682330 0.712894 H\n0.130902 0.915744 0.235119 H\n0.630902 0.084256 0.264881 H\n0.869098 0.084256 0.764881 H\n0.369098 0.915744 0.735119 H\n0.097219 0.072231 0.724949 H\n0.597219 0.927769 0.775051 H\n0.902781 0.927769 0.275051 H\n0.402781 0.072231 0.224949 H\n0.183358 0.016358 0.848633 H\n0.683358 0.983642 0.651367 H\n0.816642 0.983642 0.151367 H\n0.316642 0.016358 0.348633 H\n0.939057 0.662525 0.900693 H\n0.439057 0.337475 0.599307 H\n0.060943 0.337475 0.099307 H\n0.560943 0.662525 0.400693 H\n0.861204 0.686009 0.022686 H\n0.361204 0.313991 0.477314 H\n0.138796 0.313991 0.977314 H\n0.638796 0.686009 0.522686 H\n0.148519 0.258783 0.395585 S\n0.648519 0.741217 0.104415 S\n0.851481 0.741217 0.604415 S\n0.351481 0.258783 0.895585 S\n0.239128 0.389372 0.417873 O\n0.739128 0.610628 0.082127 O\n0.760872 0.610628 0.582127 O\n0.260872 0.389372 0.917873 O\n0.084122 0.197204 0.532524 O\n0.584122 0.802796 0.967476 O\n0.915878 0.802796 0.467476 O\n0.415878 0.197204 0.032524 O\n0.084815 0.397210 0.270389 O\n0.584815 0.602790 0.229611 O\n0.915185 0.602790 0.729611 O\n0.415185 0.397210 0.770389 O\n0.184795 0.059334 0.357373 O\n0.684795 0.940666 0.142627 O\n0.815205 0.940666 0.642627 O\n0.315205 0.059334 0.857373 O\n0.108612 0.840020 0.162027 O\n0.608612 0.159980 0.337973 O\n0.891388 0.159980 0.837973 O\n0.391388 0.840020 0.662027 O\n0.108971 0.993056 0.831056 O\n0.608971 0.006944 0.668944 O\n0.891029 0.006944 0.168944 O\n0.391029 0.993056 0.331056 O\n0.934925 0.708328 0.992657 O\n0.434925 0.291672 0.507343 O\n0.065075 0.291672 0.007343 O\n0.565075 0.708328 0.492657 O\n",
"nsites": 62,
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"elements": [
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"Mg",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mg-O-S",
"density": 2.6156469092543264,
"density_atomic": 0.0827170069856438,
"volume": 749.5435613471918,
"volume_molar": 7.280414245458846,
"formula_full": "Cs4 Mg2 H24 S4 O28",
"formula_reduced": "Cs2MgH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -350.77523781,
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"band_gap": 5.0352,
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"updated_at": "2021-11-28T01:36:13.972000Z",
"spacegroup": 14
},
{
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{
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{
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{
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{
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"structure_string": "Li2 Cu8 P6 O24\n1.0\n5.973259 6.262362 -0.119057\n-5.973259 6.262362 0.119057\n-2.843522 0.000000 5.719400\nLi Cu P O\n2 8 6 24\ndirect\n0.023664 0.024075 0.749235 Li\n0.975925 0.976336 0.249235 Li\n0.061621 0.621933 0.638232 Cu\n0.378067 0.938379 0.138232 Cu\n0.750500 0.750160 0.752665 Cu\n0.498575 0.504502 0.505026 Cu\n0.249840 0.249500 0.252665 Cu\n0.495498 0.501425 0.005026 Cu\n0.620824 0.065676 0.858625 Cu\n0.934324 0.379176 0.358625 Cu\n0.336392 0.873155 0.639319 P\n0.126845 0.663608 0.139319 P\n0.294891 0.297509 0.751214 P\n0.702491 0.705109 0.251214 P\n0.871829 0.338570 0.861449 P\n0.661430 0.128171 0.361449 P\n0.395818 0.961877 0.820554 O\n0.155054 0.846679 0.605464 O\n0.038123 0.604182 0.320554 O\n0.153321 0.844946 0.105464 O\n0.662879 0.003265 0.600008 O\n0.461248 0.711304 0.720020 O\n0.278786 0.472785 0.775778 O\n0.996735 0.337121 0.100008 O\n0.266224 0.179791 0.972693 O\n0.179600 0.267485 0.529773 O\n0.288696 0.538752 0.220020 O\n0.527215 0.721214 0.275778 O\n0.470918 0.285868 0.729308 O\n0.712742 0.465949 0.784625 O\n0.820209 0.733776 0.472693 O\n0.732515 0.820400 0.029773 O\n0.003748 0.663311 0.900922 O\n0.714132 0.529082 0.229308 O\n0.534051 0.287258 0.284625 O\n0.336689 0.996252 0.400922 O\n0.842377 0.157961 0.895601 O\n0.959195 0.394968 0.678711 O\n0.842039 0.157623 0.395601 O\n0.605032 0.040805 0.178711 O\n",
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}
]
}