HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=36",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=34",
"results": [
{
"id": "mp-1212811",
"created_at": "2022-09-04T14:42:46.647986Z",
"structure_string": "Dy4 P4 Pd4\n1.0\n4.030219 0.000000 0.000000\n0.000000 6.887071 0.000000\n0.000000 0.000000 7.754954\nDy P Pd\n4 4 4\ndirect\n0.250000 0.526160 0.185726 Dy\n0.750000 0.473840 0.814274 Dy\n0.750000 0.973840 0.685726 Dy\n0.250000 0.026160 0.314274 Dy\n0.250000 0.756967 0.876768 P\n0.750000 0.243033 0.123232 P\n0.750000 0.743033 0.376768 P\n0.250000 0.256967 0.623232 P\n0.250000 0.647724 0.561571 Pd\n0.750000 0.352276 0.438429 Pd\n0.750000 0.852276 0.061571 Pd\n0.250000 0.147724 0.938429 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"P",
"Pd"
],
"chemical_system": "Dy-P-Pd",
"density": 9.254097878403092,
"density_atomic": 0.055749222336094854,
"volume": 215.24963931614514,
"volume_molar": 10.802196887508801,
"formula_full": "Dy4 P4 Pd4",
"formula_reduced": "DyPPd",
"formula_anonymous": "ABC",
"energy": -76.01618086,
"energy_per_atom": -6.334681738333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.01618086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.859000Z",
"spacegroup": 62
},
{
"id": "mp-1239259",
"created_at": "2022-09-04T14:42:46.625670Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.910891 0.000000 -0.148553\n0.000000 3.463170 0.000000\n-0.155436 0.000000 12.262841\nNb Cr Ag S\n2 6 4 16\ndirect\n0.148867 0.250000 0.719831 Nb\n0.851133 0.750000 0.280169 Nb\n0.111955 0.250000 0.080573 Cr\n0.888045 0.750000 0.919427 Cr\n0.399283 0.750000 0.572067 Cr\n0.600717 0.250000 0.427933 Cr\n0.349539 0.750000 0.209889 Cr\n0.650461 0.250000 0.790111 Cr\n0.146176 0.750000 0.403768 Ag\n0.853824 0.250000 0.596232 Ag\n0.374579 0.250000 0.922054 Ag\n0.625421 0.750000 0.077946 Ag\n0.047873 0.750000 0.615087 S\n0.952127 0.250000 0.384913 S\n0.451647 0.250000 0.127250 S\n0.548353 0.750000 0.872750 S\n0.030050 0.250000 0.883241 S\n0.969950 0.750000 0.116759 S\n0.465972 0.750000 0.385176 S\n0.534028 0.250000 0.614824 S\n0.211884 0.250000 0.249977 S\n0.788116 0.750000 0.750023 S\n0.297807 0.750000 0.749974 S\n0.702193 0.250000 0.250026 S\n0.237590 0.750000 0.041618 S\n0.762410 0.250000 0.958382 S\n0.264809 0.250000 0.536552 S\n0.735191 0.750000 0.463448 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 4.735489250522048,
"density_atomic": 0.055362734784439545,
"volume": 505.7553625018861,
"volume_molar": 10.87760708253994,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -177.65434059,
"energy_per_atom": -6.344797878214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.60634059,
"band_gap": 0.0173000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0014914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.200000Z",
"spacegroup": 11
},
{
"id": "mp-756885",
"created_at": "2022-09-04T14:42:46.631571Z",
"structure_string": "Mn1 V4 Cr1 O12\n1.0\n4.593804 5.056684 0.000000\n-4.593804 5.056684 0.000000\n0.000000 2.080901 5.523977\nMn V Cr O\n1 4 1 12\ndirect\n0.084802 0.915198 0.500000 Mn\n0.791927 0.607082 0.015513 V\n0.610302 0.793485 0.509787 V\n0.392918 0.208073 0.984487 V\n0.206515 0.389698 0.490213 V\n0.916506 0.083494 0.000000 Cr\n0.960807 0.805031 0.908053 O\n0.907070 0.373716 0.039159 O\n0.805168 0.966033 0.376836 O\n0.638826 0.645909 0.804016 O\n0.626284 0.092930 0.960841 O\n0.640691 0.631577 0.302789 O\n0.354091 0.361174 0.195984 O\n0.383003 0.916269 0.534594 O\n0.368423 0.359309 0.697211 O\n0.194969 0.039193 0.091947 O\n0.083731 0.616997 0.465406 O\n0.033967 0.194832 0.623164 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O-V",
"density": 3.2526082111183157,
"density_atomic": 0.07013783749095517,
"volume": 256.63751042112244,
"volume_molar": 8.586151178066478,
"formula_full": "Mn1 V4 Cr1 O12",
"formula_reduced": "MnV4CrO12",
"formula_anonymous": "ABC4D12",
"energy": -156.12839222999995,
"energy_per_atom": -8.67379956833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.41739223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0019142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.820000Z",
"spacegroup": 5
},
{
"id": "mp-1186820",
"created_at": "2022-09-04T14:42:46.632761Z",
"structure_string": "Pu1 Sb3\n1.0\n-2.199055 2.199055 5.242176\n2.199055 -2.199055 5.242176\n2.199055 2.199055 -5.242176\nPu Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pu",
"Sb"
],
"chemical_system": "Pu-Sb",
"density": 9.977511744560848,
"density_atomic": 0.039447203375172685,
"volume": 101.40135821434488,
"volume_molar": 15.266331310549178,
"formula_full": "Pu1 Sb3",
"formula_reduced": "PuSb3",
"formula_anonymous": "AB3",
"energy": -28.59496201,
"energy_per_atom": -7.1487405025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.01896201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0831628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.301000Z",
"spacegroup": 139
},
{
"id": "mp-1184107",
"created_at": "2022-09-04T14:42:46.665594Z",
"structure_string": "Dy2 Zn1 Rh1\n1.0\n0.000000 3.492120 3.492120\n3.492120 0.000000 3.492120\n3.492120 3.492120 0.000000\nDy Zn Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Zn",
"Rh"
],
"chemical_system": "Dy-Rh-Zn",
"density": 9.617794772284503,
"density_atomic": 0.04696372309308178,
"volume": 85.17212300379225,
"volume_molar": 12.822962838921775,
"formula_full": "Dy2 Zn1 Rh1",
"formula_reduced": "Dy2ZnRh",
"formula_anonymous": "ABC2",
"energy": -20.25627437,
"energy_per_atom": -5.0640685925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.25627437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0141772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.853000Z",
"spacegroup": 225
},
{
"id": "mp-1112693",
"created_at": "2022-09-04T14:42:46.667147Z",
"structure_string": "Cs2 K1 Ta1 Cl6\n1.0\n0.000000 5.511704 5.511704\n5.511704 0.000000 5.511704\n5.511704 5.511704 0.000000\nCs K Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ta\n0.774653 0.225347 0.225347 Cl\n0.225347 0.225347 0.774653 Cl\n0.225347 0.774653 0.774653 Cl\n0.225347 0.774653 0.225347 Cl\n0.774653 0.225347 0.774653 Cl\n0.774653 0.774653 0.225347 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ta",
"Cl"
],
"chemical_system": "Cl-Cs-K-Ta",
"density": 3.463973290518207,
"density_atomic": 0.0298615499397947,
"volume": 334.87879966584046,
"volume_molar": 20.16687269127532,
"formula_full": "Cs2 K1 Ta1 Cl6",
"formula_reduced": "Cs2KTaCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.62133187,
"energy_per_atom": -4.562133187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.93733187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.540000Z",
"spacegroup": 225
},
{
"id": "mp-1188841",
"created_at": "2022-09-04T14:42:46.670209Z",
"structure_string": "Ba1 Nb2 V2 O11\n1.0\n9.774892 -2.828507 0.000000\n9.774892 2.828507 0.000000\n8.956422 0.000000 4.830265\nBa Nb V O\n1 2 2 11\ndirect\n0.000000 0.000000 0.000000 Ba\n0.868879 0.868879 0.868879 Nb\n0.131121 0.131121 0.131121 Nb\n0.599998 0.599998 0.599998 V\n0.400002 0.400002 0.400002 V\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.754753 0.754753 0.237706 O\n0.237706 0.754753 0.754753 O\n0.754753 0.237706 0.754753 O\n0.245247 0.245247 0.762294 O\n0.762294 0.245247 0.245247 O\n0.245247 0.762294 0.245247 O\n0.658102 0.658102 0.658102 O\n0.341898 0.341898 0.341898 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"V",
"O"
],
"chemical_system": "Ba-Nb-O-V",
"density": 3.7365006983655955,
"density_atomic": 0.05990316976015297,
"volume": 267.09771893645353,
"volume_molar": 10.053125375689003,
"formula_full": "Ba1 Nb2 V2 O11",
"formula_reduced": "BaNb2V2O11",
"formula_anonymous": "AB2C2D11",
"energy": -140.59512537999998,
"energy_per_atom": -8.787195336249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.63812538,
"band_gap": 2.1233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.95e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.231000Z",
"spacegroup": 166
},
{
"id": "mp-1080777",
"created_at": "2022-09-04T14:42:46.726443Z",
"structure_string": "Pr2 Fe2 Se2 O3\n1.0\n-2.057181 2.057181 9.470410\n2.057181 -2.057181 9.470410\n2.057181 2.057181 -9.470410\nPr Fe Se O\n2 2 2 3\ndirect\n0.312569 0.312569 0.000000 Pr\n0.687431 0.687431 0.000000 Pr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.901353 0.901353 0.000000 Se\n0.098647 0.098647 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Pr",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-O-Pr-Se",
"density": 6.208820165957686,
"density_atomic": 0.05613952423497004,
"volume": 160.31486056652014,
"volume_molar": 10.72709618057064,
"formula_full": "Pr2 Fe2 Se2 O3",
"formula_reduced": "Pr2Fe2Se2O3",
"formula_anonymous": "A2B2C2D3",
"energy": -68.83901121,
"energy_per_atom": -7.648779023333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.32201121,
"band_gap": 1.3083999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.528000Z",
"spacegroup": 139
},
{
"id": "mp-10556",
"created_at": "2022-09-04T14:42:46.726123Z",
"structure_string": "Sr4 Li2 Re2 N8\n1.0\n5.910091 0.000000 0.000000\n0.000000 6.205493 0.000000\n0.000000 1.954697 6.660100\nSr Li Re N\n4 2 2 8\ndirect\n0.250000 0.261790 0.055662 Sr\n0.750000 0.738210 0.944338 Sr\n0.750000 0.780481 0.431437 Sr\n0.250000 0.219519 0.568563 Sr\n0.750000 0.306502 0.309312 Li\n0.250000 0.693498 0.690688 Li\n0.250000 0.718062 0.201769 Re\n0.750000 0.281938 0.798231 Re\n0.504790 0.469754 0.748373 N\n0.004790 0.530246 0.251627 N\n0.495210 0.530246 0.251627 N\n0.995210 0.469754 0.748373 N\n0.750000 0.097617 0.628319 N\n0.250000 0.902383 0.371681 N\n0.750000 0.117101 0.063687 N\n0.250000 0.882899 0.936313 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Re",
"N"
],
"chemical_system": "Li-N-Re-Sr",
"density": 5.770565900654228,
"density_atomic": 0.06550414383401369,
"volume": 244.25935617972058,
"volume_molar": 9.193526405382833,
"formula_full": "Sr4 Li2 Re2 N8",
"formula_reduced": "Sr2LiReN4",
"formula_anonymous": "ABC2D4",
"energy": -118.23119723,
"energy_per_atom": -7.389449826875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.34319723,
"band_gap": 1.8099,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.923000Z",
"spacegroup": 11
},
{
"id": "mp-540082",
"created_at": "2022-09-04T14:42:46.727215Z",
"structure_string": "Mo8 P12 O48\n1.0\n8.858553 0.000000 0.000000\n0.000000 8.719006 0.000000\n0.000000 8.692727 12.227678\nMo P O\n8 12 48\ndirect\n0.466096 0.630641 0.618793 Mo\n0.966096 0.369359 0.881207 Mo\n0.036061 0.868063 0.381101 Mo\n0.536061 0.131937 0.118899 Mo\n0.463939 0.868063 0.881101 Mo\n0.963939 0.131937 0.618899 Mo\n0.033904 0.630641 0.118793 Mo\n0.533904 0.369359 0.381207 Mo\n0.750732 0.537621 0.495365 P\n0.611263 0.252486 0.854640 P\n0.889791 0.964870 0.144332 P\n0.389791 0.035130 0.355668 P\n0.111263 0.747514 0.645360 P\n0.250732 0.462379 0.004635 P\n0.749268 0.537621 0.995365 P\n0.888737 0.252486 0.354640 P\n0.610209 0.964870 0.644332 P\n0.110209 0.035130 0.855668 P\n0.388737 0.747514 0.145360 P\n0.249268 0.462379 0.504635 P\n0.108256 0.196539 0.869611 O\n0.322156 0.480378 0.591259 O\n0.429942 0.906765 0.160732 O\n0.138521 0.634329 0.434333 O\n0.643396 0.528862 0.576271 O\n0.778551 0.292523 0.830048 O\n0.571186 0.177021 0.972801 O\n0.003806 0.921488 0.234916 O\n0.729119 0.983287 0.178341 O\n0.844136 0.719636 0.434615 O\n0.507558 0.421501 0.776933 O\n0.937525 0.152687 0.039864 O\n0.437525 0.847313 0.460136 O\n0.007558 0.578499 0.723067 O\n0.344136 0.280364 0.065385 O\n0.229119 0.016713 0.321659 O\n0.503806 0.078512 0.265084 O\n0.071186 0.822979 0.527199 O\n0.278551 0.707477 0.669952 O\n0.143396 0.471138 0.923729 O\n0.638521 0.365671 0.065667 O\n0.822156 0.519622 0.908741 O\n0.929942 0.093235 0.339268 O\n0.608256 0.803461 0.630389 O\n0.391744 0.196539 0.369611 O\n0.070058 0.906765 0.660732 O\n0.177844 0.480378 0.091259 O\n0.361479 0.634329 0.934333 O\n0.856604 0.528862 0.076271 O\n0.721449 0.292523 0.330048 O\n0.928814 0.177021 0.472801 O\n0.496194 0.921488 0.734916 O\n0.770881 0.983287 0.678341 O\n0.655864 0.719636 0.934615 O\n0.992442 0.421501 0.276933 O\n0.562475 0.152687 0.539864 O\n0.062475 0.847313 0.960136 O\n0.492442 0.578499 0.223067 O\n0.155864 0.280364 0.565385 O\n0.270881 0.016713 0.821659 O\n0.996194 0.078512 0.765084 O\n0.428814 0.822979 0.027199 O\n0.221449 0.707477 0.169952 O\n0.356604 0.471138 0.423729 O\n0.861479 0.365671 0.565667 O\n0.570058 0.093235 0.839268 O\n0.677844 0.519622 0.408741 O\n0.891744 0.803461 0.130389 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.3532519877076363,
"density_atomic": 0.07200044070428403,
"volume": 944.4386636365963,
"volume_molar": 8.364033193538054,
"formula_full": "Mo8 P12 O48",
"formula_reduced": "Mo2(PO4)3",
"formula_anonymous": "A2B3C12",
"energy": -555.3556297,
"energy_per_atom": -8.166994554411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.7636297,
"band_gap": 1.2649,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0014087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.673000Z",
"spacegroup": 14
},
{
"id": "mp-1101366",
"created_at": "2022-09-04T14:42:46.656868Z",
"structure_string": "Ti3 Fe2 Sn1 P6 O24\n1.0\n7.446986 -4.364305 0.000000\n7.446986 4.364305 0.000000\n4.889286 0.000000 7.113342\nTi Fe Sn P O\n3 2 1 6 24\ndirect\n0.855938 0.855938 0.855938 Ti\n0.644394 0.644394 0.644394 Ti\n0.356919 0.356919 0.356919 Ti\n0.996184 0.996184 0.996184 Fe\n0.500783 0.500783 0.500783 Fe\n0.143614 0.143614 0.143614 Sn\n0.044137 0.748200 0.458271 P\n0.748200 0.458271 0.044137 P\n0.458271 0.044137 0.748200 P\n0.546596 0.954184 0.252157 P\n0.252157 0.546596 0.954184 P\n0.954184 0.252157 0.546596 P\n0.497725 0.886368 0.685362 O\n0.886368 0.685362 0.497725 O\n0.739025 0.940355 0.089961 O\n0.685362 0.497725 0.886368 O\n0.391578 0.986182 0.188613 O\n0.562557 0.760170 0.411446 O\n0.089961 0.739025 0.940355 O\n0.411446 0.562557 0.760170 O\n0.002548 0.816213 0.613123 O\n0.760170 0.411446 0.562557 O\n0.056665 0.909178 0.260836 O\n0.816213 0.613123 0.002548 O\n0.188613 0.391578 0.986182 O\n0.940355 0.089961 0.739025 O\n0.238793 0.590506 0.441345 O\n0.986182 0.188613 0.391578 O\n0.590506 0.441345 0.238793 O\n0.909178 0.260836 0.056665 O\n0.441345 0.238793 0.590506 O\n0.613123 0.002548 0.816213 O\n0.313927 0.501756 0.114391 O\n0.260836 0.056665 0.909178 O\n0.114391 0.313927 0.501756 O\n0.501756 0.114391 0.313927 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sn-Ti",
"density": 3.389558842697292,
"density_atomic": 0.077857989432316,
"volume": 462.38029343534157,
"volume_molar": 7.734775588104809,
"formula_full": "Ti3 Fe2 Sn1 P6 O24",
"formula_reduced": "Ti3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -293.78690166,
"energy_per_atom": -8.160747268333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.78690166,
"band_gap": 0.0774999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.249000Z",
"spacegroup": 146
},
{
"id": "mp-753841",
"created_at": "2022-09-04T14:42:45.414649Z",
"structure_string": "Mg8 V5 O16\n1.0\n2.986308 5.249741 0.000000\n-2.986308 5.249741 0.000000\n0.000000 3.356501 9.621387\nMg V O\n8 5 16\ndirect\n0.686186 0.686186 0.926894 Mg\n0.500000 0.500000 0.500000 Mg\n0.747028 0.747028 0.247290 Mg\n0.252972 0.252972 0.752710 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.313814 0.313814 0.073106 Mg\n0.738442 0.250638 0.754688 V\n0.250638 0.738442 0.754688 V\n0.000000 0.000000 0.000000 V\n0.749362 0.261558 0.245312 V\n0.261558 0.749362 0.245312 V\n0.887972 0.887972 0.868689 O\n0.882399 0.341584 0.871692 O\n0.380382 0.380382 0.863586 O\n0.615107 0.615107 0.627859 O\n0.341584 0.882399 0.871692 O\n0.858570 0.374130 0.374949 O\n0.374130 0.858570 0.374949 O\n0.123818 0.123818 0.623737 O\n0.876182 0.876182 0.376263 O\n0.625870 0.141430 0.625051 O\n0.658416 0.117601 0.128308 O\n0.141430 0.625870 0.625051 O\n0.384893 0.384893 0.372141 O\n0.619618 0.619618 0.136414 O\n0.117601 0.658416 0.128308 O\n0.112028 0.112028 0.131311 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.881351732294299,
"density_atomic": 0.0961297567315112,
"volume": 301.675578780424,
"volume_molar": 6.2645958595523545,
"formula_full": "Mg8 V5 O16",
"formula_reduced": "Mg8V5O16",
"formula_anonymous": "A5B8C16",
"energy": -218.12614024,
"energy_per_atom": -7.5215910427586214,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.63414024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0004361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.326000Z",
"spacegroup": 12
}
]
}