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{
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{
"id": "mp-29722",
"created_at": "2022-09-04T14:40:27.780259Z",
"structure_string": "Ca22 In2 Sb18\n1.0\n-5.971053 6.312822 8.431790\n5.971053 -6.312822 8.431790\n5.971053 6.312822 -8.431790\nCa In Sb\n22 2 18\ndirect\n0.432199 0.226491 0.350787 Ca\n0.875704 0.081412 0.649213 Ca\n0.932199 0.581412 0.205708 Ca\n0.375704 0.726491 0.794292 Ca\n0.571584 0.942682 0.263805 Ca\n0.678877 0.307779 0.736195 Ca\n0.071584 0.807779 0.628902 Ca\n0.178877 0.442682 0.371098 Ca\n0.110214 0.923510 0.360699 Ca\n0.562811 0.749515 0.639301 Ca\n0.610214 0.249515 0.186704 Ca\n0.062811 0.423510 0.813296 Ca\n0.309014 0.682612 0.257711 Ca\n0.424901 0.051303 0.742289 Ca\n0.809014 0.551303 0.626402 Ca\n0.924901 0.182612 0.373598 Ca\n0.819222 0.158807 0.987752 Ca\n0.171054 0.831470 0.012248 Ca\n0.319222 0.331470 0.660415 Ca\n0.671054 0.658807 0.339585 Ca\n0.669414 0.669414 0.000000 Ca\n0.169414 0.169414 0.000000 Ca\n0.386413 0.386413 0.000000 In\n0.886413 0.886413 0.000000 In\n0.381714 0.636075 0.015543 Sb\n0.620531 0.366171 0.984457 Sb\n0.881714 0.866171 0.745640 Sb\n0.120531 0.136075 0.254360 Sb\n0.747512 0.247512 0.500000 Sb\n0.247512 0.747512 0.500000 Sb\n0.501768 0.502680 0.647509 Sb\n0.855171 0.854259 0.352491 Sb\n0.001768 0.354259 0.999088 Sb\n0.355171 0.002680 0.000912 Sb\n0.383715 0.028474 0.426279 Sb\n0.602195 0.957435 0.573721 Sb\n0.883715 0.457435 0.355240 Sb\n0.102195 0.528474 0.644760 Sb\n0.159350 0.150943 0.702387 Sb\n0.448556 0.456963 0.297613 Sb\n0.659350 0.956963 0.008407 Sb\n0.948556 0.650943 0.991593 Sb\n",
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"volume": 1271.318137119955,
"volume_molar": 18.228706601136548,
"formula_full": "Ca22 In2 Sb18",
"formula_reduced": "Ca11InSb9",
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"updated_at": "2021-11-28T01:34:56.880000Z",
"spacegroup": 45
},
{
"id": "mp-1102243",
"created_at": "2022-09-04T14:40:27.780208Z",
"structure_string": "Eu8 Cu4\n1.0\n6.093411 0.000000 0.000000\n0.000000 4.201223 0.000000\n0.000000 0.000000 14.576150\nEu Cu\n8 4\ndirect\n0.128253 0.250000 0.832777 Eu\n0.628253 0.250000 0.667223 Eu\n0.871747 0.750000 0.167223 Eu\n0.371747 0.750000 0.332777 Eu\n0.867619 0.250000 0.405962 Eu\n0.367619 0.250000 0.094038 Eu\n0.132381 0.750000 0.594038 Eu\n0.632381 0.750000 0.905962 Eu\n0.390206 0.250000 0.484729 Cu\n0.890206 0.250000 0.015271 Cu\n0.609794 0.750000 0.515271 Cu\n0.109794 0.750000 0.984729 Cu\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"chemical_system": "Cu-Eu",
"density": 6.541188582237499,
"density_atomic": 0.03215897592228464,
"volume": 373.14621053230036,
"volume_molar": 18.72615836571756,
"formula_full": "Eu8 Cu4",
"formula_reduced": "Eu2Cu",
"formula_anonymous": "AB2",
"energy": -99.77689643,
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"updated_at": "2021-11-28T01:34:57.875000Z",
"spacegroup": 62
},
{
"id": "mp-676673",
"created_at": "2022-09-04T14:40:27.779866Z",
"structure_string": "Na2 Cl2 O4\n1.0\n6.449143 0.000000 0.000000\n0.000000 4.853358 0.000000\n0.000000 4.659980 4.860791\nNa Cl O\n2 2 4\ndirect\n0.252907 0.961769 0.003749 Na\n0.747093 0.961769 0.503749 Na\n0.244173 0.002396 0.431174 Cl\n0.755827 0.002396 0.931174 Cl\n0.443181 0.014451 0.288385 O\n0.046079 0.023407 0.281788 O\n0.556819 0.014451 0.788385 O\n0.953921 0.023407 0.781788 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cl-Na-O",
"density": 1.9742216035148001,
"density_atomic": 0.0525821941682595,
"volume": 152.14275719268267,
"volume_molar": 11.452813742860469,
"formula_full": "Na2 Cl2 O4",
"formula_reduced": "NaClO2",
"formula_anonymous": "ABC2",
"energy": -33.39232679,
"energy_per_atom": -4.17404084875,
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"updated_at": "2021-11-28T01:35:06.640000Z",
"spacegroup": 7
},
{
"id": "mp-1194271",
"created_at": "2022-09-04T14:40:27.776819Z",
"structure_string": "Zr6 Ni23\n1.0\n0.000000 5.713521 5.713521\n5.713521 0.000000 5.713521\n5.713521 5.713521 0.000000\nZr Ni\n6 23\ndirect\n0.712867 0.712867 0.287133 Zr\n0.287133 0.712867 0.287133 Zr\n0.712867 0.287133 0.287133 Zr\n0.287133 0.287133 0.712867 Zr\n0.712867 0.287133 0.712867 Zr\n0.287133 0.712867 0.712867 Zr\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.880042 0.880042 0.359873 Ni\n0.880042 0.359873 0.880042 Ni\n0.359873 0.880042 0.880042 Ni\n0.880042 0.880042 0.880042 Ni\n0.119958 0.119958 0.640127 Ni\n0.119958 0.640127 0.119958 Ni\n0.640127 0.119958 0.119958 Ni\n0.119958 0.119958 0.119958 Ni\n0.671356 0.671356 0.985931 Ni\n0.671356 0.985931 0.671356 Ni\n0.985931 0.671356 0.671356 Ni\n0.671356 0.671356 0.671356 Ni\n0.328644 0.328644 0.014069 Ni\n0.328644 0.014069 0.328644 Ni\n0.014069 0.328644 0.328644 Ni\n0.328644 0.328644 0.328644 Ni\n",
"nsites": 29,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ni-Zr",
"density": 8.445820346561218,
"density_atomic": 0.07774214485090765,
"volume": 373.02804104023147,
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"formula_full": "Zr6 Ni23",
"formula_reduced": "Zr6Ni23",
"formula_anonymous": "A6B23",
"energy": -194.53253066,
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"updated_at": "2021-11-28T01:35:02.594000Z",
"spacegroup": 225
},
{
"id": "mp-703568",
"created_at": "2022-09-04T14:40:27.774247Z",
"structure_string": "Ba4 H8 S8 O32\n1.0\n4.791077 0.000000 0.000000\n0.000000 10.795536 0.000000\n0.000000 0.000000 13.366998\nBa H S O\n4 8 8 32\ndirect\n0.507499 0.562609 0.335705 Ba\n0.992501 0.437391 0.835705 Ba\n0.007499 0.937391 0.664295 Ba\n0.492501 0.062609 0.164295 Ba\n0.213339 0.760355 0.909596 H\n0.286661 0.239645 0.409596 H\n0.713339 0.739645 0.090404 H\n0.786661 0.260355 0.590404 H\n0.443396 0.553684 0.631181 H\n0.056604 0.446316 0.131181 H\n0.943396 0.946316 0.368819 H\n0.556604 0.053684 0.868819 H\n0.562249 0.715456 0.814844 S\n0.937751 0.284544 0.314844 S\n0.062249 0.784544 0.185156 S\n0.437751 0.215456 0.685156 S\n0.036327 0.578795 0.563400 S\n0.463673 0.421205 0.063400 S\n0.536327 0.921205 0.436600 S\n0.963673 0.078795 0.936600 S\n0.516252 0.824473 0.751011 O\n0.983748 0.175527 0.251011 O\n0.016252 0.675527 0.248989 O\n0.483748 0.324473 0.748989 O\n0.854936 0.698324 0.843479 O\n0.645064 0.301676 0.343479 O\n0.354936 0.801676 0.156521 O\n0.145064 0.198324 0.656521 O\n0.440653 0.601085 0.772818 O\n0.059347 0.398915 0.272818 O\n0.940653 0.898915 0.227182 O\n0.559347 0.101085 0.727182 O\n0.413863 0.741253 0.919199 O\n0.086137 0.258747 0.419199 O\n0.913863 0.758747 0.080801 O\n0.586137 0.241253 0.580801 O\n0.977107 0.558608 0.456827 O\n0.522893 0.441392 0.956827 O\n0.477107 0.941392 0.543173 O\n0.022893 0.058608 0.043173 O\n0.974306 0.704271 0.597367 O\n0.525694 0.295729 0.097367 O\n0.474306 0.795729 0.402633 O\n0.025694 0.204271 0.902633 O\n0.577139 0.516312 0.129948 O\n0.922861 0.483688 0.629948 O\n0.077139 0.983688 0.870052 O\n0.422861 0.016312 0.370052 O\n0.369203 0.559822 0.562275 O\n0.130797 0.440178 0.062275 O\n0.869203 0.940178 0.437725 O\n0.630797 0.059822 0.937725 O\n",
"nsites": 52,
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"elements": [
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"S",
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],
"chemical_system": "Ba-H-O-S",
"density": 3.184487567622092,
"density_atomic": 0.0752128594207709,
"volume": 691.3711352082913,
"volume_molar": 8.006796718510236,
"formula_full": "Ba4 H8 S8 O32",
"formula_reduced": "BaH2(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -334.16118686,
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"updated_at": "2021-11-28T01:35:05.324000Z",
"spacegroup": 19
},
{
"id": "mp-1229188",
"created_at": "2022-09-04T14:40:27.772716Z",
"structure_string": "Al1 C2 Br5 N2 O6\n1.0\n5.128550 0.000000 0.000000\n0.000000 5.128550 0.000000\n2.564275 2.564275 9.911432\nAl C Br N O\n1 2 5 2 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.259005 0.259005 0.481989 C\n0.740995 0.740995 0.518011 C\n0.631252 0.131252 0.737495 Br\n0.131252 0.631252 0.737495 Br\n0.368748 0.868748 0.262505 Br\n0.868748 0.368748 0.262505 Br\n0.500000 0.500000 0.000000 Br\n0.319500 0.319500 0.361000 N\n0.680500 0.680500 0.639000 N\n0.103837 0.103837 0.792326 O\n0.896163 0.896163 0.207674 O\n0.192117 0.309982 0.000000 O\n0.807883 0.690018 0.000000 O\n0.690018 0.192117 0.000000 O\n0.309982 0.807883 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.6596393187230785,
"density_atomic": 0.061375407555017386,
"volume": 260.69073326572175,
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"formula_full": "Al1 C2 Br5 N2 O6",
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{
"id": "mp-1043107",
"created_at": "2022-09-04T14:40:27.767239Z",
"structure_string": "Zn4 Ni4 Mo4 P8 O36\n1.0\n6.438204 0.000000 0.000000\n0.000000 7.616439 0.000000\n0.000000 0.000000 14.341967\nZn Ni Mo P O\n4 4 4 8 36\ndirect\n0.250000 0.439499 0.780518 Zn\n0.250000 0.060501 0.280518 Zn\n0.750000 0.560501 0.219482 Zn\n0.750000 0.939499 0.719482 Zn\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.250000 0.856272 0.884785 Mo\n0.750000 0.143728 0.115215 Mo\n0.750000 0.356272 0.615215 Mo\n0.250000 0.643728 0.384785 Mo\n0.750000 0.846681 0.927507 P\n0.250000 0.153319 0.072493 P\n0.250000 0.346681 0.572493 P\n0.750000 0.653319 0.427507 P\n0.250000 0.876782 0.692346 P\n0.750000 0.123218 0.307654 P\n0.750000 0.376782 0.807654 P\n0.250000 0.623218 0.192346 P\n0.541753 0.115069 0.362201 O\n0.041753 0.884931 0.637799 O\n0.458247 0.615069 0.137799 O\n0.958247 0.384931 0.862201 O\n0.458247 0.884931 0.637799 O\n0.958247 0.115069 0.362201 O\n0.541753 0.384931 0.862201 O\n0.041753 0.615069 0.137799 O\n0.750000 0.835655 0.472379 O\n0.250000 0.164345 0.527621 O\n0.250000 0.335655 0.027621 O\n0.750000 0.664345 0.972379 O\n0.250000 0.630968 0.943695 O\n0.750000 0.369032 0.056305 O\n0.750000 0.130968 0.556305 O\n0.250000 0.869032 0.443695 O\n0.250000 0.704331 0.755657 O\n0.750000 0.295669 0.244343 O\n0.750000 0.204331 0.744343 O\n0.250000 0.795669 0.255657 O\n0.932999 0.627064 0.358716 O\n0.432999 0.372936 0.641284 O\n0.067001 0.127064 0.141284 O\n0.567001 0.872936 0.858716 O\n0.067001 0.372936 0.641284 O\n0.567001 0.627064 0.358716 O\n0.932999 0.872936 0.858716 O\n0.432999 0.127064 0.141284 O\n0.250000 0.477164 0.268276 O\n0.750000 0.522836 0.731724 O\n0.750000 0.977164 0.231724 O\n0.250000 0.022836 0.768276 O\n0.250000 0.486340 0.495275 O\n0.750000 0.513660 0.504725 O\n0.750000 0.986340 0.004725 O\n0.250000 0.013660 0.995275 O\n",
"nsites": 56,
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"formula_full": "Zn4 Ni4 Mo4 P8 O36",
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{
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"structure_string": "K2 Y1 Cu1 F6\n1.0\n6.256553 -0.000000 -0.000000\n3.128277 5.418334 -0.000000\n3.128277 1.806111 5.108455\nK Y Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.253975 0.746025 0.253975 F\n0.746025 0.746025 0.253975 F\n0.746025 0.253975 0.746025 F\n0.746025 0.253975 0.253975 F\n0.253975 0.746025 0.746025 F\n0.253975 0.253975 0.746025 F\n",
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"volume": 173.17710389122024,
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"formula_full": "K2 Y1 Cu1 F6",
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{
"id": "mp-24720",
"created_at": "2022-09-04T14:40:27.758857Z",
"structure_string": "Pu1 H2\n1.0\n0.000000 2.678585 2.678585\n2.678585 0.000000 2.678585\n2.678585 2.678585 0.000000\nPu H\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
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},
{
"id": "mp-1238931",
"created_at": "2022-09-04T14:40:27.758351Z",
"structure_string": "La2 Mg2 S6\n1.0\n5.685514 4.224617 0.000000\n-5.685514 4.224617 0.000000\n0.000000 1.102323 4.871992\nLa Mg S\n2 2 6\ndirect\n0.160029 0.160029 0.683273 La\n0.839971 0.839971 0.316727 La\n0.302300 0.697700 0.000000 Mg\n0.697700 0.302300 0.000000 Mg\n0.004127 0.709280 0.801656 S\n0.995873 0.290720 0.198344 S\n0.290720 0.995873 0.198344 S\n0.709280 0.004127 0.801656 S\n0.492537 0.492537 0.293845 S\n0.507463 0.507463 0.706155 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 3.680989554398753,
"density_atomic": 0.04272738975076269,
"volume": 234.0419121863511,
"volume_molar": 14.09433338925766,
"formula_full": "La2 Mg2 S6",
"formula_reduced": "LaMgS3",
"formula_anonymous": "ABC3",
"energy": -54.97116522,
"energy_per_atom": -5.497116522000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -51.95316522,
"band_gap": 0.5403000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0001342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.198000Z",
"spacegroup": 12
},
{
"id": "mp-1206780",
"created_at": "2022-09-04T14:40:27.757714Z",
"structure_string": "Ti4 Sb2\n1.0\n-1.968431 1.968431 7.385088\n1.968431 -1.968431 7.385088\n1.968431 1.968431 -7.385088\nTi Sb\n4 2\ndirect\n0.170107 0.170107 0.000000 Ti\n0.829893 0.829893 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.359864 0.359864 0.000000 Sb\n0.640136 0.640136 0.000000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"Sb"
],
"chemical_system": "Sb-Ti",
"density": 6.310595098941092,
"density_atomic": 0.052419779826095206,
"volume": 114.46061047767176,
"volume_molar": 11.488298462867837,
"formula_full": "Ti4 Sb2",
"formula_reduced": "Ti2Sb",
"formula_anonymous": "AB2",
"energy": -43.03367167,
"energy_per_atom": -7.172278611666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -42.64967167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:58.466000Z",
"spacegroup": 139
},
{
"id": "mp-1663218",
"created_at": "2022-09-04T14:40:27.748384Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n6.201066 0.014545 -0.013944\n0.024887 10.762215 -0.025953\n-0.020554 -0.023611 10.456433\nLi Co Sb O\n8 6 10 32\ndirect\n0.993756 0.326422 0.899367 Li\n0.490015 0.836303 0.901393 Li\n0.484688 0.501046 0.984286 Li\n0.982685 0.989804 0.983654 Li\n0.503048 0.504845 0.505169 Li\n0.999430 0.997743 0.504202 Li\n0.482276 0.159595 0.372568 Li\n0.982427 0.661082 0.363090 Li\n0.734433 0.914566 0.211866 Co\n0.509684 0.332356 0.717802 Co\n0.009100 0.834635 0.724276 Co\n0.243597 0.410294 0.209749 Co\n0.753705 0.088371 0.717634 Co\n0.256303 0.587869 0.725303 Co\n0.023107 0.340481 0.521833 Sb\n0.520770 0.839902 0.521558 Sb\n0.260600 0.087462 0.720796 Sb\n0.760691 0.587029 0.731868 Sb\n0.514920 0.173693 0.972130 Sb\n0.016631 0.673917 0.983175 Sb\n0.752829 0.414223 0.207163 Sb\n0.243956 0.912181 0.213033 Sb\n0.992164 0.162364 0.209009 Sb\n0.498055 0.669557 0.206822 Sb\n0.749677 0.251838 0.306139 O\n0.250343 0.747550 0.306526 O\n0.981174 0.322730 0.099707 O\n0.476588 0.828179 0.101463 O\n0.002285 0.996214 0.315946 O\n0.508770 0.508726 0.309192 O\n0.016554 0.005811 0.809931 O\n0.514304 0.504661 0.813675 O\n0.208842 0.060604 0.100563 O\n0.738530 0.583826 0.091324 O\n0.272189 0.425744 0.605964 O\n0.770496 0.921635 0.606458 O\n0.492726 0.163627 0.616471 O\n0.995824 0.664879 0.633927 O\n0.726979 0.242268 0.845683 O\n0.224271 0.741880 0.859543 O\n0.764183 0.432000 0.618314 O\n0.256031 0.928329 0.612062 O\n0.022290 0.162818 0.608344 O\n0.527001 0.665451 0.620858 O\n0.987843 0.488765 0.304469 O\n0.478816 0.984447 0.314680 O\n0.222423 0.244819 0.306390 O\n0.723651 0.749198 0.307843 O\n0.268800 0.239174 0.838186 O\n0.775582 0.736949 0.861853 O\n0.492362 0.017710 0.842247 O\n0.991873 0.520687 0.863787 O\n0.507641 0.363830 0.099172 O\n0.002577 0.832591 0.093715 O\n0.777552 0.071359 0.102244 O\n0.262644 0.586259 0.091268 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.089271721606892,
"density_atomic": 0.08024963774291054,
"volume": 697.8224646870408,
"volume_molar": 7.504259121134803,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.4657796,
"energy_per_atom": -6.454746064285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.6537796,
"band_gap": 0.3754999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.932000Z",
"spacegroup": 1
}
]
}