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{
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"nsites": 296,
"nelements": 4,
"elements": [
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-O",
"density": 1.6060721979901942,
"density_atomic": 0.10551336108484624,
"volume": 2805.331921537199,
"volume_molar": 5.707467469600773,
"formula_full": "Al8 H128 C48 O112",
"formula_reduced": "AlH16(C3O7)2",
"formula_anonymous": "AB6C14D16",
"energy": -1858.79841181,
"energy_per_atom": -6.279724364222973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1781.8544118100003,
"band_gap": 3.3858,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.877000Z",
"spacegroup": 142
},
{
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Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 296,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"F",
"Ga"
],
"chemical_system": "C-F-Ga-H-N",
"density": 1.6779555163179558,
"density_atomic": 0.10272895033448651,
"volume": 2881.368874462564,
"volume_molar": 5.862165183613624,
"formula_full": "Ga8 H144 C24 N72 F48",
"formula_reduced": "GaH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1716.6975900999998,
"energy_per_atom": -5.7996540206081075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1668.5295901,
"band_gap": 4.9737,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.029000Z",
"spacegroup": 205
},
{
"id": "mp-24056",
"created_at": "2022-09-04T14:47:57.050480Z",
"structure_string": "Fe8 H144 C24 N72 F48\n1.0\n14.335832 0.000000 -0.000000\n-0.000000 14.335832 0.000000\n-0.000000 -0.000000 14.335832\nFe H C N F\n8 144 24 72 48\ndirect\n0.000000 -0.000000 0.500000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 -0.000000 -0.000000 Fe\n0.469723 0.757027 0.392167 H\n0.530277 0.257027 0.107833 H\n0.030277 0.242973 0.892167 H\n0.969723 0.742973 0.607833 H\n0.392167 0.469723 0.757027 H\n0.107833 0.530277 0.257027 H\n0.892167 0.030277 0.242973 H\n0.607833 0.969723 0.742973 H\n0.757027 0.392167 0.469723 H\n0.257027 0.107833 0.530277 H\n0.242973 0.892167 0.030277 H\n0.742973 0.607833 0.969723 H\n0.530277 0.242973 0.607833 H\n0.469723 0.742973 0.892167 H\n0.969723 0.757027 0.107833 H\n0.030277 0.257027 0.392167 H\n0.607833 0.530277 0.242973 H\n0.892167 0.469723 0.742973 H\n0.107833 0.969723 0.757027 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"nsites": 296,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-Fe-H-N",
"density": 1.578433128345505,
"density_atomic": 0.10046690010527495,
"volume": 2946.243983738269,
"volume_molar": 5.994154048437503,
"formula_full": "Fe8 H144 C24 N72 F48",
"formula_reduced": "FeH18C3(N3F2)3",
"formula_anonymous": "AB3C6D9E18",
"energy": -1749.66057325,
"energy_per_atom": -5.911015450168919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1683.44457325,
"band_gap": 3.0483,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.396000Z",
"spacegroup": 205
},
{
"id": "mp-24554",
"created_at": "2022-09-04T14:45:03.093725Z",
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{
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},
{
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"nsites": 296,
"nelements": 8,
"elements": [
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"B",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Ag-B-C-Cl-H-N-O-P",
"density": 1.2616277681840589,
"density_atomic": 0.08905697575528816,
"volume": 3323.714930690577,
"volume_molar": 6.76212133740956,
"formula_full": "Ag4 B40 P8 H160 C60 N4 Cl8 O12",
"formula_reduced": "AgB10P2H40C15NCl2O3",
"formula_anonymous": "ABC2D2E3F10G15H40",
"energy": -1582.0178482499998,
"energy_per_atom": -5.344654892736486,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1573.77384825,
"band_gap": 2.0022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.918000Z",
"spacegroup": 14
},
{
"id": "mp-1205237",
"created_at": "2022-09-04T14:47:10.159493Z",
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Cl\n0.979399 0.411889 0.735702 Cl\n0.743543 0.013384 0.174353 Cl\n0.243543 0.513384 0.325647 Cl\n0.256457 0.986616 0.825647 Cl\n0.756457 0.486616 0.674353 Cl\n0.507938 0.955937 0.099857 Cl\n0.007938 0.455937 0.400143 Cl\n0.492062 0.044063 0.900143 Cl\n0.992062 0.544063 0.599857 Cl\n",
"nsites": 300,
"nelements": 3,
"elements": [
"Ti",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ti",
"density": 1.7962174309901986,
"density_atomic": 0.06290561958863433,
"volume": 4769.049283066014,
"volume_molar": 9.573295358000207,
"formula_full": "Ti12 C240 Cl48",
"formula_reduced": "Ti(C5Cl)4",
"formula_anonymous": "AB4C20",
"energy": -2430.27790533,
"energy_per_atom": -8.1009263511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2400.80590533,
"band_gap": 1.1041,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.104000Z",
"spacegroup": 14
},
{
"id": "mp-1204634",
"created_at": "2022-09-04T14:43:14.022380Z",
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C\n0.614497 0.691804 0.599761 C\n0.114497 0.191804 0.900239 C\n0.385503 0.308196 0.400239 C\n0.885503 0.808196 0.099761 C\n0.607707 0.525468 0.340369 C\n0.107706 0.025468 0.159631 C\n0.392294 0.474532 0.659631 C\n0.892293 0.974532 0.840369 C\n0.873175 0.547403 0.344875 C\n0.373175 0.047403 0.155125 C\n0.126825 0.452597 0.655125 C\n0.626825 0.952597 0.844875 C\n0.483272 0.719392 0.267068 C\n0.983272 0.219392 0.232932 C\n0.516728 0.280608 0.732932 C\n0.016728 0.780608 0.767068 C\n0.607598 0.828671 0.195518 C\n0.107598 0.328671 0.304482 C\n0.392402 0.171329 0.804482 C\n0.892402 0.671329 0.695518 C\n0.173149 0.739517 0.475497 C\n0.673149 0.239517 0.024503 C\n0.826851 0.260483 0.524503 C\n0.326851 0.760483 0.975497 C\n0.025256 0.607528 0.512196 C\n0.525256 0.107528 0.987804 C\n0.974744 0.392472 0.487804 C\n0.474744 0.892472 0.012196 C\n0.173816 0.875372 0.297284 C\n0.673816 0.375372 0.202716 C\n0.826184 0.124628 0.702716 C\n0.326184 0.624628 0.797284 C\n0.020573 0.740523 0.270092 C\n0.520573 0.240523 0.229908 C\n0.979427 0.259477 0.729908 C\n0.479427 0.759477 0.770092 C\n0.614103 0.997210 0.358973 S\n0.114103 0.497210 0.141027 S\n0.385897 0.002790 0.641027 S\n0.885897 0.502790 0.858973 S\n0.830880 0.895281 0.549197 S\n0.330880 0.395281 0.950803 S\n0.169120 0.104719 0.450803 S\n0.669120 0.604719 0.049197 S\n0.555092 0.719523 0.529089 S\n0.055092 0.219523 0.970911 S\n0.444908 0.280477 0.470911 S\n0.944908 0.780477 0.029089 S\n0.730286 0.580371 0.383410 S\n0.230286 0.080371 0.116590 S\n0.269714 0.419629 0.616590 S\n0.769714 0.919629 0.883410 S\n0.553950 0.823016 0.269884 S\n0.053950 0.323016 0.230116 S\n0.446050 0.176984 0.730116 S\n0.946050 0.676984 0.769884 S\n0.005361 0.714706 0.496188 S\n0.505361 0.214706 0.003812 S\n0.994639 0.285294 0.503812 S\n0.494639 0.785294 0.996188 S\n0.001543 0.846739 0.289709 S\n0.501543 0.346739 0.210291 S\n0.998457 0.153261 0.710291 S\n0.498457 0.653261 0.789709 S\n0.488302 0.820636 0.414108 Cl\n0.988302 0.320636 0.085892 Cl\n0.511698 0.179364 0.585892 Cl\n0.011698 0.679364 0.914108 Cl\n0.246585 0.695560 0.638729 Cl\n0.746585 0.195560 0.861271 Cl\n0.753415 0.304440 0.361271 Cl\n0.253415 0.804440 0.138729 Cl\n0.244518 0.534469 0.387359 Cl\n0.744518 0.034469 0.112641 Cl\n0.755482 0.465531 0.612641 Cl\n0.255482 0.965531 0.887359 Cl\n0.769372 0.603082 0.191994 Cl\n0.269372 0.103082 0.308006 Cl\n0.230628 0.396918 0.808006 Cl\n0.730628 0.896918 0.691994 Cl\n0.721577 0.953642 0.394623 O\n0.221577 0.453642 0.105377 O\n0.278423 0.046358 0.605377 O\n0.778423 0.546358 0.894623 O\n0.863203 0.880849 0.483895 O\n0.363203 0.380849 0.016105 O\n0.136797 0.119151 0.516105 O\n0.636797 0.619151 0.983895 O\n0.683546 0.734645 0.492873 O\n0.183546 0.234645 0.007127 O\n0.316454 0.265355 0.507127 O\n0.816454 0.765355 0.992873 O\n0.715885 0.673210 0.366998 O\n0.215885 0.173210 0.133002 O\n0.284115 0.326790 0.633002 O\n0.784115 0.826790 0.866998 O\n0.684585 0.820138 0.305199 O\n0.184585 0.320138 0.194801 O\n0.315415 0.179862 0.694801 O\n0.815415 0.679862 0.805199 O\n0.927203 0.717099 0.438309 O\n0.427203 0.217099 0.061691 O\n0.072797 0.282901 0.561691 O\n0.572797 0.782901 0.938309 O\n0.943611 0.844808 0.352324 O\n0.443611 0.344808 0.147676 O\n0.056389 0.155192 0.647676 O\n0.556389 0.655192 0.852324 O\n",
"nsites": 300,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-U",
"density": 1.6536517202407282,
"density_atomic": 0.08059013950150341,
"volume": 3722.5397778893716,
"volume_molar": 7.472552842382977,
"formula_full": "U4 H168 C56 S28 Cl16 O28",
"formula_reduced": "UH42C14S7Cl4O7",
"formula_anonymous": "AB4C7D7E14F42",
"energy": -1560.59253185,
"energy_per_atom": -5.201975106166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.53253185,
"band_gap": 0.2225,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.601175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.901000Z",
"spacegroup": 14
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 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Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 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C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
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"P",
"H",
"Ir",
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],
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"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
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"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
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"band_gap": 0.2966,
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"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-1201539",
"created_at": "2022-09-04T14:40:55.486739Z",
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"elements": [
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"density": 6.895494938380161,
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"formula_full": "Zn16 Bi64 P32 O192",
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"energy": -2046.25446257,
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"updated_at": "2021-11-28T01:35:02.032000Z",
"spacegroup": 15
},
{
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"nsites": 304,
"nelements": 5,
"elements": [
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"B",
"H",
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],
"chemical_system": "B-C-H-N-Si",
"density": 0.8497440168087543,
"density_atomic": 0.10225337213155969,
"volume": 2973.0070868359444,
"volume_molar": 5.889429985988026,
"formula_full": "Si4 B8 H200 C84 N8",
"formula_reduced": "SiB2H50C21N2",
"formula_anonymous": "AB2C2D21E50",
"energy": -1653.92830737,
"energy_per_atom": -5.440553642664474,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1651.04030737,
"band_gap": 4.3716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0279822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.413000Z",
"spacegroup": 33
},
{
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O\n0.031662 0.683514 0.179629 O\n0.031662 0.183514 0.320371 O\n0.968338 0.316486 0.820371 O\n0.860849 0.869576 0.609563 O\n0.139151 0.630424 0.109563 O\n0.139151 0.130424 0.390437 O\n0.860849 0.369576 0.890437 O\n0.778941 0.707752 0.659214 O\n0.221059 0.792248 0.159214 O\n0.221059 0.292248 0.340786 O\n0.778941 0.207752 0.840786 O\n0.399325 0.211988 0.636749 O\n0.600675 0.288012 0.136749 O\n0.600675 0.788012 0.363251 O\n0.399325 0.711988 0.863251 O\n0.570332 0.360927 0.610112 O\n0.429668 0.139073 0.110112 O\n0.429668 0.639073 0.389888 O\n0.570332 0.860927 0.889888 O\n0.464143 0.384473 0.683757 O\n0.535857 0.115527 0.183757 O\n0.535857 0.615527 0.316243 O\n0.464143 0.884473 0.816243 O\n0.386616 0.388425 0.600020 O\n0.613384 0.111575 0.100020 O\n0.613384 0.611575 0.399980 O\n0.386616 0.888425 0.899980 O\n0.365243 0.869441 0.731939 O\n0.634757 0.630559 0.231939 O\n0.634757 0.130559 0.268061 O\n0.365243 0.369441 0.768061 O\n0.368879 0.953760 0.647281 O\n0.631121 0.546240 0.147281 O\n0.631121 0.046240 0.352719 O\n0.368879 0.453760 0.852719 O\n0.255268 0.993872 0.718275 O\n0.744732 0.506128 0.218275 O\n0.744732 0.006128 0.281725 O\n0.255268 0.493872 0.781725 O\n0.203917 0.813977 0.673864 O\n0.796083 0.686023 0.173864 O\n0.796083 0.186023 0.326136 O\n0.203917 0.313977 0.826136 O\n0.877035 0.384239 0.731437 O\n0.122965 0.115761 0.231437 O\n0.122965 0.615761 0.268563 O\n0.877035 0.884239 0.768563 O\n0.890592 0.491011 0.655654 O\n0.109408 0.008989 0.155654 O\n0.109408 0.508989 0.344346 O\n0.890592 0.991011 0.844346 O\n0.898686 0.585576 0.736035 O\n0.101314 0.914424 0.236035 O\n0.101314 0.414424 0.263965 O\n0.898686 0.085576 0.763965 O\n0.720609 0.457295 0.707992 O\n0.279391 0.042705 0.207992 O\n0.279391 0.542705 0.292008 O\n0.720609 0.957295 0.792008 O\n0.044255 0.790348 0.776403 O\n0.955745 0.709652 0.276403 O\n0.955745 0.209652 0.223597 O\n0.044255 0.290348 0.723597 O\n0.029659 0.684437 0.853258 O\n0.970341 0.815563 0.353258 O\n0.970341 0.315563 0.146742 O\n0.029659 0.184437 0.646742 O\n0.124392 0.636056 0.776833 O\n0.875608 0.863944 0.276833 O\n0.875608 0.363944 0.223167 O\n0.124392 0.136056 0.723167 O\n0.213936 0.798710 0.825654 O\n0.786064 0.701290 0.325654 O\n0.786064 0.201290 0.174346 O\n0.213936 0.298710 0.674346 O\n0.429955 0.143649 0.772577 O\n0.570045 0.356351 0.272577 O\n0.570045 0.856351 0.227423 O\n0.429955 0.643649 0.727423 O\n0.606008 0.291245 0.793996 O\n0.393992 0.208755 0.293996 O\n0.393992 0.708755 0.206004 O\n0.606008 0.791245 0.706004 O\n0.531351 0.134184 0.850544 O\n0.468649 0.365816 0.350544 O\n0.468649 0.865816 0.149456 O\n0.531351 0.634184 0.649456 O\n0.610576 0.106321 0.770191 O\n0.389424 0.393679 0.270191 O\n0.389424 0.893679 0.229809 O\n0.610576 0.606321 0.729809 O\n0.632645 0.636513 0.901131 O\n0.367355 0.863487 0.401131 O\n0.367355 0.363487 0.098869 O\n0.632645 0.136513 0.598869 O\n0.630196 0.499705 0.833013 O\n0.369804 0.000295 0.333013 O\n0.369804 0.500295 0.166987 O\n0.630196 0.999705 0.666987 O\n0.775861 0.547242 0.894411 O\n0.224139 0.952758 0.394411 O\n0.224139 0.452758 0.105589 O\n0.775861 0.047242 0.605589 O\n0.768253 0.687396 0.830172 O\n0.231747 0.812604 0.330172 O\n0.231747 0.312604 0.169828 O\n0.768253 0.187396 0.669828 O\n0.129506 0.130941 0.887336 O\n0.870494 0.369059 0.387336 O\n0.870494 0.869059 0.112664 O\n0.129506 0.630941 0.612664 O\n0.140682 0.027103 0.811364 O\n0.859318 0.472897 0.311364 O\n0.859318 0.972897 0.188636 O\n0.140682 0.527103 0.688636 O\n0.080313 0.927754 0.892052 O\n0.919687 0.572246 0.392052 O\n0.919687 0.072246 0.107948 O\n0.080313 0.427754 0.607948 O\n0.274406 0.031273 0.877908 O\n0.725594 0.468727 0.377908 O\n0.725594 0.968727 0.122092 O\n0.274406 0.531273 0.622092 O\n0.963797 0.710418 0.959622 O\n0.036203 0.789582 0.459622 O\n0.036203 0.289582 0.040378 O\n0.963797 0.210418 0.540378 O\n0.967646 0.875791 0.007439 O\n0.032354 0.624209 0.507439 O\n0.032354 0.124209 0.992561 O\n0.967646 0.375791 0.492561 O\n0.859706 0.837312 0.929302 O\n0.140294 0.662688 0.429302 O\n0.140294 0.162688 0.070698 O\n0.859706 0.337312 0.570698 O\n0.790141 0.721180 0.001175 O\n0.209859 0.778820 0.501175 O\n0.209859 0.278820 0.998825 O\n0.790141 0.221180 0.498825 O\n0.400890 0.240827 0.936074 O\n0.599110 0.259173 0.436074 O\n0.599110 0.759173 0.063926 O\n0.400890 0.740827 0.563926 O\n0.590429 0.375560 0.942355 O\n0.409571 0.124440 0.442355 O\n0.409571 0.624440 0.057645 O\n0.590429 0.875560 0.557645 O\n0.481190 0.310130 0.019093 O\n0.518810 0.189870 0.519093 O\n0.518810 0.689870 0.980907 O\n0.481190 0.810130 0.480907 O\n0.422157 0.430207 0.960409 O\n0.577843 0.069793 0.460409 O\n0.577843 0.569793 0.039591 O\n0.422157 0.930207 0.539591 O\n0.375702 0.892613 0.060673 O\n0.624298 0.607387 0.560673 O\n0.624298 0.107387 0.939327 O\n0.375702 0.392613 0.439327 O\n0.362803 0.035037 0.997854 O\n0.637197 0.464963 0.497854 O\n0.637197 0.964962 0.002146 O\n0.362803 0.535038 0.502146 O\n0.235539 0.986876 0.066407 O\n0.764461 0.513124 0.566407 O\n0.764461 0.013124 0.933593 O\n0.235539 0.486876 0.433593 O\n0.221435 0.848177 0.998538 O\n0.778565 0.651823 0.498538 O\n0.778565 0.151823 0.001462 O\n0.221435 0.348177 0.501462 O\n0.855769 0.360667 0.056855 O\n0.144231 0.139333 0.556855 O\n0.144231 0.639333 0.943145 O\n0.855769 0.860667 0.443145 O\n0.845580 0.468249 0.982752 O\n0.154420 0.031751 0.482752 O\n0.154420 0.531751 0.017248 O\n0.845580 0.968249 0.517248 O\n0.942567 0.559905 0.059377 O\n0.057433 0.940095 0.559377 O\n0.057433 0.440095 0.940623 O\n0.942567 0.059905 0.440623 O\n0.738671 0.492178 0.055281 O\n0.261329 0.007822 0.555281 O\n0.261329 0.507822 0.944719 O\n0.738671 0.992178 0.444719 O\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
}
]
}