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=created_at&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12192",
"results": [
{
"id": "mp-779161",
"created_at": "2022-09-04T14:48:31.666211Z",
"structure_string": "Na8 Bi4 B8 S2 O32\n1.0\n0.000000 7.139779 7.444018\n7.068728 0.000000 7.444018\n7.068728 7.139779 0.000000\nNa Bi B S O\n8 4 8 2 32\ndirect\n0.953996 0.546004 0.953996 Na\n0.954619 0.545381 0.545381 Na\n0.704619 0.295381 0.295381 Na\n0.703996 0.296004 0.703996 Na\n0.546004 0.953996 0.546004 Na\n0.545381 0.954619 0.954619 Na\n0.295381 0.704619 0.704619 Na\n0.296004 0.703996 0.296004 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.899448 0.274910 0.914273 B\n0.975090 0.350552 0.338631 B\n0.914273 0.911369 0.899448 B\n0.911369 0.914273 0.274910 B\n0.338631 0.335727 0.975090 B\n0.335727 0.338631 0.350552 B\n0.274910 0.899448 0.911369 B\n0.350552 0.975090 0.335727 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.020857 0.281905 0.931879 O\n0.556826 0.556055 0.320003 O\n0.761980 0.267751 0.042956 O\n0.982249 0.488020 0.322686 O\n0.042956 0.927314 0.761980 O\n0.967783 0.333511 0.213619 O\n0.320003 0.567116 0.556826 O\n0.556055 0.556826 0.567116 O\n0.485086 0.213619 0.333511 O\n0.927314 0.042956 0.267751 O\n0.968095 0.229143 0.484641 O\n0.567116 0.320003 0.556055 O\n0.931879 0.765359 0.020857 O\n0.765359 0.931879 0.281905 O\n0.916489 0.282217 0.764914 O\n0.213619 0.485086 0.967783 O\n0.036381 0.764914 0.282217 O\n0.333511 0.967783 0.485086 O\n0.484641 0.318121 0.968095 O\n0.318121 0.484641 0.229143 O\n0.682884 0.929997 0.693945 O\n0.281905 0.020857 0.765359 O\n0.322686 0.207044 0.982249 O\n0.764914 0.036381 0.916489 O\n0.693945 0.693174 0.682884 O\n0.929997 0.682884 0.693174 O\n0.282217 0.916489 0.036381 O\n0.207044 0.322686 0.488020 O\n0.267751 0.761980 0.927314 O\n0.488020 0.982249 0.207044 O\n0.693174 0.693945 0.929997 O\n0.229143 0.968095 0.318121 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Bi",
"B",
"S",
"O"
],
"chemical_system": "B-Bi-Na-O-S",
"density": 3.7181324752155755,
"density_atomic": 0.07186713133711489,
"volume": 751.3866074144017,
"volume_molar": 8.379547990793307,
"formula_full": "Na8 Bi4 B8 S2 O32",
"formula_reduced": "Na4Bi2B4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -362.57073001,
"energy_per_atom": -6.714272777962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.58673001,
"band_gap": 0.0778999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.279000Z",
"spacegroup": 70
},
{
"id": "mp-1190754",
"created_at": "2022-09-04T14:48:31.666492Z",
"structure_string": "Cd2 B4 H16\n1.0\n5.864767 0.000000 0.000000\n0.000000 5.864767 0.000000\n0.000000 0.000000 6.172180\nCd B H\n2 4 16\ndirect\n0.500000 0.500000 0.491023 Cd\n0.000000 0.000000 0.991023 Cd\n0.235909 0.764091 0.729516 B\n0.764091 0.235909 0.729516 B\n0.735909 0.735909 0.229516 B\n0.264091 0.264091 0.229516 B\n0.045591 0.697850 0.786265 H\n0.954409 0.302150 0.786265 H\n0.545591 0.802150 0.286265 H\n0.454409 0.197850 0.286265 H\n0.302150 0.954409 0.786265 H\n0.697850 0.045591 0.786265 H\n0.802150 0.545591 0.286265 H\n0.197850 0.454409 0.286265 H\n0.372143 0.627857 0.808826 H\n0.627857 0.372143 0.808826 H\n0.872143 0.872143 0.308826 H\n0.127857 0.127857 0.308826 H\n0.222213 0.777787 0.533616 H\n0.777787 0.222213 0.533616 H\n0.722213 0.722213 0.033616 H\n0.277787 0.277787 0.033616 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"B",
"H"
],
"chemical_system": "B-Cd-H",
"density": 2.2229127997978835,
"density_atomic": 0.10362930183255845,
"volume": 212.29516759214525,
"volume_molar": 5.811233554125859,
"formula_full": "Cd2 B4 H16",
"formula_reduced": "Cd(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -85.64889354,
"energy_per_atom": -3.8931315245454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.78489354,
"band_gap": 3.9565,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.866000Z",
"spacegroup": 102
},
{
"id": "mp-1227320",
"created_at": "2022-09-04T14:48:31.667074Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n2.040304 -5.783044 0.000000\n2.040304 5.783044 0.000000\n0.000000 0.000000 4.565803\nCa Ga Ag\n2 1 1\ndirect\n0.355613 0.644387 0.000000 Ca\n0.646661 0.353339 0.500000 Ca\n0.931546 0.068454 0.500000 Ga\n0.066180 0.933820 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ca-Ga",
"density": 3.972322599933102,
"density_atomic": 0.0371245714392912,
"volume": 107.7453515265783,
"volume_molar": 16.221441828218385,
"formula_full": "Ca2 Ga1 Ag1",
"formula_reduced": "Ca2GaAg",
"formula_anonymous": "ABC2",
"energy": -11.2810158,
"energy_per_atom": -2.82025395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.2810158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.121000Z",
"spacegroup": 38
},
{
"id": "mp-22505",
"created_at": "2022-09-04T14:48:31.667177Z",
"structure_string": "Gd1 Al3 Pd2\n1.0\n2.717326 -4.706546 0.000000\n2.717326 4.706546 0.000000\n0.000000 0.000000 4.221830\nGd Al Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Al",
"Pd"
],
"chemical_system": "Al-Gd-Pd",
"density": 6.93560230800342,
"density_atomic": 0.055561819743518655,
"volume": 107.98782379153279,
"volume_molar": 10.838631253978123,
"formula_full": "Gd1 Al3 Pd2",
"formula_reduced": "GdAl3Pd2",
"formula_anonymous": "AB2C3",
"energy": -40.76970006,
"energy_per_atom": -6.79495001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.76970006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9393272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.946000Z",
"spacegroup": 191
},
{
"id": "mp-1194927",
"created_at": "2022-09-04T14:48:31.667201Z",
"structure_string": "V4 Cd4 Co4 O20\n1.0\n5.940924 0.000000 0.000000\n0.000000 8.008009 0.000000\n0.000000 0.000000 8.841484\nV Cd Co O\n4 4 4 20\ndirect\n0.750000 0.347877 0.682234 V\n0.750000 0.847877 0.817766 V\n0.250000 0.652123 0.317766 V\n0.250000 0.152123 0.182234 V\n0.250000 0.633616 0.680780 Cd\n0.250000 0.133616 0.819220 Cd\n0.750000 0.366384 0.319220 Cd\n0.750000 0.866384 0.180780 Cd\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.504922 0.365829 0.794337 O\n0.995078 0.865829 0.705663 O\n0.004922 0.634171 0.205663 O\n0.495078 0.134171 0.294337 O\n0.495078 0.634171 0.205663 O\n0.004922 0.134171 0.294337 O\n0.995078 0.365829 0.794337 O\n0.504922 0.865829 0.705663 O\n0.750000 0.151033 0.592737 O\n0.750000 0.651033 0.907263 O\n0.250000 0.848967 0.407263 O\n0.250000 0.348967 0.092737 O\n0.250000 0.119141 0.573136 O\n0.250000 0.619141 0.926864 O\n0.750000 0.880859 0.426864 O\n0.750000 0.380859 0.073136 O\n0.750000 0.493629 0.539661 O\n0.750000 0.993629 0.960339 O\n0.250000 0.506371 0.460339 O\n0.250000 0.006371 0.039661 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"V",
"Cd",
"Co",
"O"
],
"chemical_system": "Cd-Co-O-V",
"density": 4.773299222864381,
"density_atomic": 0.07607575371027239,
"volume": 420.63336134491806,
"volume_molar": 7.915979094909499,
"formula_full": "V4 Cd4 Co4 O20",
"formula_reduced": "VCdCoO5",
"formula_anonymous": "ABCD5",
"energy": -223.3428408,
"energy_per_atom": -6.979463775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.2508408,
"band_gap": 1.537,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.00011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.526000Z",
"spacegroup": 62
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
"volume_molar": 8.383609481949687,
"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
"energy": -91.08384599,
"energy_per_atom": -9.108384599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.96184599,
"band_gap": 4.015599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.468000Z",
"spacegroup": 74
},
{
"id": "mp-1176119",
"created_at": "2022-09-04T14:48:31.689818Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.943400 0.000000 0.000000\n0.473956 9.854197 0.000000\n1.246147 3.055570 9.982070\nLi Mn Co O\n9 2 5 16\ndirect\n0.925140 0.687207 0.130919 Li\n0.420912 0.178964 0.131410 Li\n0.316683 0.563596 0.379368 Li\n0.815193 0.056110 0.367103 Li\n0.689499 0.435996 0.624001 Li\n0.190681 0.937458 0.622446 Li\n0.069360 0.317676 0.871592 Li\n0.567767 0.815514 0.874220 Li\n0.387598 0.884340 0.249793 Li\n0.990757 0.997350 0.006810 Mn\n0.125052 0.624239 0.746013 Mn\n0.498114 0.498856 0.999864 Co\n0.872038 0.375404 0.251449 Co\n0.766025 0.754967 0.487995 Co\n0.248887 0.249974 0.502696 Co\n0.617737 0.122837 0.751349 Co\n0.489462 0.861961 0.055173 O\n0.958546 0.357356 0.059589 O\n0.830870 0.718571 0.334436 O\n0.331353 0.229797 0.311781 O\n0.195201 0.602817 0.565199 O\n0.716074 0.105045 0.569127 O\n0.561578 0.473380 0.811914 O\n0.052861 0.977759 0.817968 O\n0.415646 0.524159 0.189677 O\n0.918823 0.032870 0.170162 O\n0.785322 0.394399 0.441058 O\n0.311759 0.894876 0.443095 O\n0.185826 0.268245 0.690583 O\n0.691142 0.773893 0.674694 O\n0.503970 0.135957 0.936149 O\n0.050124 0.648426 0.932368 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1466476880976195,
"density_atomic": 0.11052457192343698,
"volume": 289.5283776549451,
"volume_molar": 5.448689513289119,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.97985375,
"energy_per_atom": -6.4993704296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.46185375,
"band_gap": 0.0226999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.884000Z",
"spacegroup": 1
},
{
"id": "mp-29246",
"created_at": "2022-09-04T14:48:31.691371Z",
"structure_string": "Cd4 P6 Cl2\n1.0\n4.573614 4.061072 0.000000\n-4.573614 4.061072 0.000000\n0.000000 1.391313 7.539951\nCd P Cl\n4 6 2\ndirect\n0.667332 0.359880 0.567232 Cd\n0.359880 0.667332 0.067232 Cd\n0.149275 0.842131 0.499517 Cd\n0.842131 0.149275 0.999517 Cd\n0.949648 0.559931 0.032866 P\n0.559931 0.949648 0.532866 P\n0.684933 0.594472 0.247252 P\n0.594472 0.684933 0.747252 P\n0.824454 0.914811 0.318496 P\n0.914811 0.824454 0.818496 P\n0.119459 0.391672 0.526637 Cl\n0.391672 0.119459 0.026637 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"P",
"Cl"
],
"chemical_system": "Cd-Cl-P",
"density": 4.187901940975319,
"density_atomic": 0.04284326192435578,
"volume": 280.09071814343275,
"volume_molar": 14.056214418576984,
"formula_full": "Cd4 P6 Cl2",
"formula_reduced": "Cd2P3Cl",
"formula_anonymous": "AB2C3",
"energy": -45.34517544,
"energy_per_atom": -3.77876462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.11717544,
"band_gap": 1.2012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.818000Z",
"spacegroup": 9
},
{
"id": "mp-17757",
"created_at": "2022-09-04T14:48:31.706827Z",
"structure_string": "Sr10 Ge6\n1.0\n-4.087334 4.087334 7.981189\n4.087334 -4.087334 7.981189\n4.087334 4.087334 -7.981189\nSr Ge\n10 6\ndirect\n0.037525 0.180893 0.500000 Sr\n0.537525 0.037525 0.856632 Sr\n0.180893 0.680893 0.143368 Sr\n0.462475 0.962475 0.143368 Sr\n0.680893 0.537525 0.500000 Sr\n0.962475 0.819107 0.500000 Sr\n0.319107 0.462475 0.500000 Sr\n0.819107 0.319107 0.856632 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.113726 0.613726 0.727453 Ge\n0.613726 0.886274 0.500000 Ge\n0.386274 0.113726 0.500000 Ge\n0.886274 0.386274 0.272547 Ge\n0.750000 0.750000 0.000000 Ge\n0.250000 0.250000 0.000000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sr",
"Ge"
],
"chemical_system": "Ge-Sr",
"density": 4.084964912320663,
"density_atomic": 0.029999370397435936,
"volume": 533.3445265027138,
"volume_molar": 20.074223826093085,
"formula_full": "Sr10 Ge6",
"formula_reduced": "Sr5Ge3",
"formula_anonymous": "A3B5",
"energy": -53.47444474,
"energy_per_atom": -3.34215279625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.47444474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0940945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.180000Z",
"spacegroup": 140
},
{
"id": "mp-1190854",
"created_at": "2022-09-04T14:48:31.707806Z",
"structure_string": "Tm4 Co14 B6\n1.0\n2.498066 -4.326777 0.000000\n2.498066 4.326777 0.000000\n0.000000 0.000000 12.837647\nTm Co B\n4 14 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.739192 Tm\n0.000000 0.000000 0.260808 Tm\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.500000 0.500000 0.845923 Co\n0.500000 0.000000 0.845923 Co\n0.000000 0.500000 0.845923 Co\n0.500000 0.500000 0.154077 Co\n0.500000 0.000000 0.154077 Co\n0.000000 0.500000 0.154077 Co\n0.500000 0.500000 0.615334 Co\n0.500000 0.000000 0.615334 Co\n0.000000 0.500000 0.615334 Co\n0.500000 0.500000 0.384666 Co\n0.500000 0.000000 0.384666 Co\n0.000000 0.500000 0.384666 Co\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.731963 B\n0.333333 0.666667 0.731963 B\n0.333333 0.666667 0.268037 B\n0.666667 0.333333 0.268037 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tm",
"Co",
"B"
],
"chemical_system": "B-Co-Tm",
"density": 9.36838666725285,
"density_atomic": 0.08648233273243419,
"volume": 277.5133283494223,
"volume_molar": 6.963434692067998,
"formula_full": "Tm4 Co14 B6",
"formula_reduced": "Tm2Co7B3",
"formula_anonymous": "A2B3C7",
"energy": -167.79165174,
"energy_per_atom": -6.991318822499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.79165174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5516199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:55.653000Z",
"spacegroup": 191
},
{
"id": "mp-554822",
"created_at": "2022-09-04T14:48:31.707980Z",
"structure_string": "Cs1 Sb1 P2 O8\n1.0\n2.457177 -4.255956 0.000000\n2.457177 4.255956 0.000000\n0.000000 0.000000 9.387083\nCs Sb P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Sb\n0.333333 0.666667 0.687578 P\n0.666667 0.333333 0.312422 P\n0.666667 0.333333 0.153460 O\n0.649937 0.943852 0.626472 O\n0.293916 0.350063 0.626472 O\n0.333333 0.666667 0.846540 O\n0.706084 0.649937 0.373528 O\n0.350063 0.056148 0.373528 O\n0.943852 0.293916 0.373528 O\n0.056148 0.706084 0.626472 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Sb",
"P",
"O"
],
"chemical_system": "Cs-O-P-Sb",
"density": 3.760385052430832,
"density_atomic": 0.061120517344128156,
"volume": 196.3334166894587,
"volume_molar": 9.852895593297113,
"formula_full": "Cs1 Sb1 P2 O8",
"formula_reduced": "CsSb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -85.08187581,
"energy_per_atom": -7.0901563175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.58587581,
"band_gap": 2.958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.826000Z",
"spacegroup": 147
},
{
"id": "mp-552806",
"created_at": "2022-09-04T14:48:31.708147Z",
"structure_string": "Ba2 Bi2 Cl2 O4\n1.0\n2.997008 -6.695921 0.000000\n2.997008 6.695921 0.000000\n0.000000 0.000000 5.783930\nBa Bi Cl O\n2 2 2 4\ndirect\n0.617443 0.382557 0.750000 Ba\n0.382557 0.617443 0.250000 Ba\n0.925932 0.074068 0.750000 Bi\n0.074068 0.925932 0.250000 Bi\n0.254142 0.745858 0.750000 Cl\n0.745858 0.254142 0.250000 Cl\n0.772374 0.772374 0.500000 O\n0.227626 0.227626 0.500000 O\n0.772374 0.772374 0.000000 O\n0.227626 0.227626 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Cl",
"O"
],
"chemical_system": "Ba-Bi-Cl-O",
"density": 5.919370303186048,
"density_atomic": 0.043077327572014344,
"volume": 232.14067732689642,
"volume_molar": 13.979838349843108,
"formula_full": "Ba2 Bi2 Cl2 O4",
"formula_reduced": "BaBiClO2",
"formula_anonymous": "ABCD2",
"energy": -59.19708493,
"energy_per_atom": -5.919708493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.22108493,
"band_gap": 3.1774,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:02.792000Z",
"spacegroup": 63
}
]
}