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_magnetic&page=47",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=45",
"results": [
{
"id": "mp-706606",
"created_at": "2022-09-04T14:43:21.884837Z",
"structure_string": "B4 H20 C4 S4 N8\n1.0\n6.943258 0.000000 0.000000\n0.000000 7.163210 0.000000\n0.000000 0.000000 9.329736\nB H C S N\n4 20 4 4 8\ndirect\n0.250000 0.819935 0.737905 B\n0.250000 0.680065 0.237905 B\n0.750000 0.180065 0.262095 B\n0.750000 0.319935 0.762095 B\n0.250000 0.509464 0.765922 H\n0.250000 0.990536 0.265922 H\n0.750000 0.490536 0.234078 H\n0.750000 0.009464 0.734078 H\n0.369751 0.622039 0.893406 H\n0.130249 0.877961 0.393406 H\n0.869751 0.377961 0.106594 H\n0.630249 0.122039 0.606594 H\n0.630249 0.377961 0.106594 H\n0.869751 0.122039 0.606594 H\n0.130249 0.622039 0.893406 H\n0.369751 0.877961 0.393406 H\n0.395107 0.828677 0.664825 H\n0.104893 0.671323 0.164825 H\n0.895107 0.171323 0.335175 H\n0.604893 0.328677 0.835175 H\n0.604893 0.171323 0.335175 H\n0.895107 0.328677 0.835175 H\n0.104893 0.828677 0.664825 H\n0.395107 0.671323 0.164825 H\n0.250000 0.085577 0.941159 C\n0.250000 0.414423 0.441159 C\n0.750000 0.914423 0.058841 C\n0.750000 0.585577 0.558841 C\n0.250000 0.240103 0.066454 S\n0.250000 0.259897 0.566454 S\n0.750000 0.759897 0.933546 S\n0.750000 0.740103 0.433546 S\n0.250000 0.972660 0.849056 N\n0.250000 0.527340 0.349056 N\n0.750000 0.027340 0.150944 N\n0.750000 0.472660 0.650944 N\n0.250000 0.628257 0.828110 N\n0.250000 0.871743 0.328110 N\n0.750000 0.371743 0.171890 N\n0.750000 0.128257 0.671890 N\n",
"nsites": 40,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"N"
],
"chemical_system": "B-C-H-N-S",
"density": 1.2587927153141747,
"density_atomic": 0.08620245806681696,
"volume": 464.023890931223,
"volume_molar": 6.986042967976781,
"formula_full": "B4 H20 C4 S4 N8",
"formula_reduced": "BH5CSN2",
"formula_anonymous": "ABCD2E5",
"energy": -228.86896844,
"energy_per_atom": -5.721724211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.96896844,
"band_gap": 3.9122,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.966000Z",
"spacegroup": 62
},
{
"id": "mp-31367",
"created_at": "2022-09-04T14:43:22.665199Z",
"structure_string": "Li4 Cl4 O8\n1.0\n4.831303 0.000000 0.000000\n0.000000 4.831303 0.000000\n0.000000 0.000000 10.688371\nLi Cl O\n4 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.825078 Cl\n0.000000 0.500000 0.325078 Cl\n0.500000 0.000000 0.174922 Cl\n0.500000 0.000000 0.674922 Cl\n0.808364 0.308364 0.909755 O\n0.191636 0.308364 0.409755 O\n0.808364 0.691636 0.409755 O\n0.308364 0.191636 0.090245 O\n0.691636 0.808364 0.090245 O\n0.191636 0.691636 0.909755 O\n0.308364 0.808364 0.590245 O\n0.691636 0.191636 0.590245 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O",
"density": 1.9806143563293521,
"density_atomic": 0.06413275719808399,
"volume": 249.48249068072207,
"volume_molar": 9.390116725216853,
"formula_full": "Li4 Cl4 O8",
"formula_reduced": "LiClO2",
"formula_anonymous": "ABC2",
"energy": -72.19183509,
"energy_per_atom": -4.511989693125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.69583509,
"band_gap": 2.6926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.394000Z",
"spacegroup": 138
},
{
"id": "mp-1223807",
"created_at": "2022-09-04T14:43:22.564114Z",
"structure_string": "In1 Ag1 Se2\n1.0\n7.237728 -2.181837 0.000000\n7.237728 2.181837 0.000000\n6.580006 0.000000 3.721376\nIn Ag Se\n1 1 2\ndirect\n0.507693 0.507693 0.507693 In\n0.993573 0.993573 0.993573 Ag\n0.122013 0.122013 0.122013 Se\n0.626720 0.626720 0.626720 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-In-Se",
"density": 5.377331959918373,
"density_atomic": 0.03403312924178956,
"volume": 117.53253635837773,
"volume_molar": 17.694936945749212,
"formula_full": "In1 Ag1 Se2",
"formula_reduced": "InAgSe2",
"formula_anonymous": "ABC2",
"energy": -14.91558699,
"energy_per_atom": -3.7288967475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.97158699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.940000Z",
"spacegroup": 160
},
{
"id": "mp-974779",
"created_at": "2022-09-04T14:43:22.566156Z",
"structure_string": "Nd1 Th3\n1.0\n5.081647 0.000000 0.000000\n0.000000 5.081647 0.000000\n0.000000 0.000000 5.081647\nNd Th\n1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Th\n0.000000 0.500000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Th"
],
"chemical_system": "Nd-Th",
"density": 10.634057788823153,
"density_atomic": 0.030482214280329642,
"volume": 131.22406276702884,
"volume_molar": 19.75624442705307,
"formula_full": "Nd1 Th3",
"formula_reduced": "NdTh3",
"formula_anonymous": "AB3",
"energy": -26.81313394,
"energy_per_atom": -6.703283485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.81313394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.238000Z",
"spacegroup": 221
},
{
"id": "mp-1216174",
"created_at": "2022-09-04T14:43:22.570658Z",
"structure_string": "W2 Se2 S2\n1.0\n-1.628539 -2.821312 0.000191\n-3.257078 0.000000 0.000000\n0.000000 0.000975 -14.916318\nW Se S\n2 2 2\ndirect\n0.666749 0.666625 0.742314 W\n0.333251 0.333375 0.257686 W\n0.666554 0.666723 0.142602 Se\n0.333446 0.333277 0.857398 Se\n0.333296 0.333352 0.639268 S\n0.666704 0.666648 0.360732 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"W",
"Se",
"S"
],
"chemical_system": "S-Se-W",
"density": 7.144328442734202,
"density_atomic": 0.04377340633783445,
"volume": 137.06952467197075,
"volume_molar": 13.757532858015011,
"formula_full": "W2 Se2 S2",
"formula_reduced": "WSeS",
"formula_anonymous": "ABC",
"energy": -47.19799896,
"energy_per_atom": -7.86633316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.24799896,
"band_gap": 1.5081000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.898000Z",
"spacegroup": 164
},
{
"id": "mp-571485",
"created_at": "2022-09-04T14:43:21.732936Z",
"structure_string": "Tm1 Si2 Pd2\n1.0\n-2.065869 2.065869 4.987670\n2.065869 -2.065869 4.987670\n2.065869 2.065869 -4.987670\nTm Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.384633 0.384633 0.000000 Si\n0.615367 0.615367 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Tm",
"density": 8.54093895419729,
"density_atomic": 0.05872279847805395,
"volume": 85.14580588097508,
"volume_molar": 10.255200562777356,
"formula_full": "Tm1 Si2 Pd2",
"formula_reduced": "Tm(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.150627820000004,
"energy_per_atom": -6.030125564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.29262782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.954000Z",
"spacegroup": 139
},
{
"id": "mp-1014286",
"created_at": "2022-09-04T14:43:22.586011Z",
"structure_string": "C6 N2\n1.0\n1.873245 -3.244556 0.000000\n1.873245 3.244556 0.000000\n0.000000 0.000000 6.426180\nC N\n6 2\ndirect\n0.765147 0.765147 0.750000 C\n0.234853 0.000000 0.750000 C\n0.000000 0.234853 0.750000 C\n0.234853 0.234853 0.250000 C\n0.765147 0.000000 0.250000 C\n0.000000 0.765147 0.250000 C\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"C",
"N"
],
"chemical_system": "C-N",
"density": 2.1274200161901873,
"density_atomic": 0.10241350949715988,
"volume": 78.11469443122496,
"volume_molar": 5.880221066115311,
"formula_full": "C6 N2",
"formula_reduced": "C3N",
"formula_anonymous": "AB3",
"energy": -43.57432187,
"energy_per_atom": -5.44679023375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.85232187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.968000Z",
"spacegroup": 193
},
{
"id": "mp-776357",
"created_at": "2022-09-04T14:43:22.587714Z",
"structure_string": "Li4 Sb2 P2 O4 F12\n1.0\n6.086974 0.000000 0.000000\n1.665099 7.693129 0.000000\n0.624546 0.133689 8.147491\nLi Sb P O F\n4 2 2 4 12\ndirect\n0.927243 0.385976 0.955801 Li\n0.707222 0.064148 0.418875 Li\n0.300514 0.914778 0.590080 Li\n0.102578 0.647436 0.414586 Li\n0.587626 0.740052 0.214247 Sb\n0.430017 0.241211 0.768080 Sb\n0.757101 0.812637 0.791049 P\n0.223354 0.196694 0.231321 P\n0.736945 0.833225 0.973072 O\n0.585354 0.916999 0.686240 O\n0.432622 0.075446 0.280283 O\n0.172610 0.226976 0.055955 O\n0.864559 0.825533 0.392436 F\n0.785694 0.616342 0.747805 F\n0.010647 0.142731 0.326082 F\n0.764593 0.496935 0.152443 F\n0.726294 0.294438 0.858860 F\n0.589901 0.271720 0.546980 F\n0.356449 0.725317 0.444951 F\n0.324780 0.705383 0.101139 F\n0.224109 0.476426 0.762791 F\n0.997136 0.844410 0.727382 F\n0.206019 0.379694 0.314940 F\n0.200327 0.150150 0.622319 F\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Sb",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-Sb",
"density": 2.721113369835476,
"density_atomic": 0.06290467034719208,
"volume": 381.52969990202496,
"volume_molar": 9.57343982054397,
"formula_full": "Li4 Sb2 P2 O4 F12",
"formula_reduced": "Li2SbP(OF3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -135.85087767,
"energy_per_atom": -5.6604532362499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.55887767,
"band_gap": 3.7559,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.108000Z",
"spacegroup": 1
},
{
"id": "mp-2824",
"created_at": "2022-09-04T14:43:22.591990Z",
"structure_string": "Al4 Pd8\n1.0\n4.121539 0.000000 0.000000\n0.000000 5.480302 0.000000\n0.000000 0.000000 7.851048\nAl Pd\n4 8\ndirect\n0.750000 0.803236 0.895290 Al\n0.250000 0.196764 0.104710 Al\n0.750000 0.303236 0.604710 Al\n0.250000 0.696764 0.395290 Al\n0.750000 0.459242 0.288654 Pd\n0.250000 0.540758 0.711346 Pd\n0.750000 0.959242 0.211346 Pd\n0.250000 0.040758 0.788654 Pd\n0.750000 0.334250 0.933041 Pd\n0.250000 0.665750 0.066959 Pd\n0.750000 0.834250 0.566959 Pd\n0.250000 0.165750 0.433041 Pd\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"Pd"
],
"chemical_system": "Al-Pd",
"density": 8.98267601343935,
"density_atomic": 0.06766899214585576,
"volume": 177.33380710229648,
"volume_molar": 8.89940956563931,
"formula_full": "Al4 Pd8",
"formula_reduced": "AlPd2",
"formula_anonymous": "AB2",
"energy": -66.39528817,
"energy_per_atom": -5.532940680833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.39528817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.700000Z",
"spacegroup": 62
},
{
"id": "mp-21634",
"created_at": "2022-09-04T14:43:21.750305Z",
"structure_string": "Na8 W8 O28\n1.0\n3.692126 -6.054184 0.000000\n3.692126 6.054184 0.000000\n0.000000 0.000000 15.044393\nNa W O\n8 8 28\ndirect\n0.669349 0.330651 0.346053 Na\n0.250293 0.250293 0.000000 Na\n0.330651 0.669349 0.653947 Na\n0.749707 0.749707 0.000000 Na\n0.249707 0.249707 0.500000 Na\n0.750293 0.750293 0.500000 Na\n0.169349 0.830651 0.153947 Na\n0.830651 0.169349 0.846053 Na\n0.162311 0.337689 0.250000 W\n0.746082 0.253918 0.586336 W\n0.337689 0.162311 0.750000 W\n0.837689 0.662311 0.750000 W\n0.753918 0.246082 0.086336 W\n0.253918 0.746082 0.413664 W\n0.246082 0.753918 0.913664 W\n0.662311 0.837689 0.250000 W\n0.123672 0.876328 0.469182 O\n0.860287 0.139713 0.002269 O\n0.196825 0.208066 0.838848 O\n0.376328 0.623672 0.969182 O\n0.696825 0.708066 0.661152 O\n0.791934 0.803175 0.838848 O\n0.935110 0.471600 0.656613 O\n0.803175 0.791934 0.161152 O\n0.435110 0.971600 0.843387 O\n0.291934 0.303175 0.661152 O\n0.876667 0.123333 0.281511 O\n0.639713 0.360287 0.502269 O\n0.123333 0.876667 0.718489 O\n0.623672 0.376328 0.030818 O\n0.376667 0.623333 0.218489 O\n0.139713 0.860287 0.997731 O\n0.528400 0.064890 0.656613 O\n0.028400 0.564890 0.843387 O\n0.471600 0.935110 0.343387 O\n0.360287 0.639713 0.497731 O\n0.623333 0.376667 0.781511 O\n0.064890 0.528400 0.343387 O\n0.208066 0.196825 0.161152 O\n0.971600 0.435110 0.156613 O\n0.564890 0.028400 0.156613 O\n0.303175 0.291934 0.338848 O\n0.876328 0.123672 0.530818 O\n0.708066 0.696825 0.338848 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 5.191267081524552,
"density_atomic": 0.06542080463323129,
"volume": 672.5689212579582,
"volume_molar": 9.20523798776541,
"formula_full": "Na8 W8 O28",
"formula_reduced": "Na2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -349.97608855,
"energy_per_atom": -7.954002012499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -295.23608855,
"band_gap": 4.0512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.162000Z",
"spacegroup": 64
},
{
"id": "mp-1216901",
"created_at": "2022-09-04T14:43:21.330385Z",
"structure_string": "Tm6 Ga17 Pd5\n1.0\n2.130435 7.874514 0.000000\n-2.130435 7.874514 0.000000\n0.000000 3.913399 15.173358\nTm Ga Pd\n6 17 5\ndirect\n0.749287 0.749287 0.751800 Tm\n0.250713 0.250713 0.248200 Tm\n0.600454 0.600454 0.599975 Tm\n0.095606 0.095606 0.095671 Tm\n0.904394 0.904394 0.904329 Tm\n0.399546 0.399546 0.400025 Tm\n0.821253 0.821253 0.540099 Ga\n0.326436 0.326436 0.041774 Ga\n0.673564 0.673564 0.958226 Ga\n0.178747 0.178747 0.459901 Ga\n0.542331 0.542331 0.826271 Ga\n0.040355 0.040355 0.321404 Ga\n0.959645 0.959645 0.678596 Ga\n0.457669 0.457669 0.173729 Ga\n0.265419 0.265419 0.895594 Ga\n0.760365 0.760365 0.393930 Ga\n0.239635 0.239635 0.606070 Ga\n0.734581 0.734581 0.104406 Ga\n0.395374 0.395374 0.761918 Ga\n0.893602 0.893602 0.264403 Ga\n0.106398 0.106398 0.735597 Ga\n0.604626 0.604626 0.238082 Ga\n0.000000 0.000000 0.500000 Ga\n0.100579 0.100579 0.899345 Pd\n0.589836 0.589836 0.409760 Pd\n0.410164 0.410164 0.590240 Pd\n0.899421 0.899421 0.100655 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Pd"
],
"chemical_system": "Ga-Pd-Tm",
"density": 8.90771789765856,
"density_atomic": 0.05499893542003815,
"volume": 509.10076324492934,
"volume_molar": 10.94955877601571,
"formula_full": "Tm6 Ga17 Pd5",
"formula_reduced": "Tm6Ga17Pd5",
"formula_anonymous": "A5B6C17",
"energy": -122.81912754,
"energy_per_atom": -4.386397412142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.81912754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0541558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.576000Z",
"spacegroup": 12
},
{
"id": "mp-772024",
"created_at": "2022-09-04T14:43:23.951242Z",
"structure_string": "Ba12 La4 Br36\n1.0\n7.538961 0.000000 0.000000\n0.000000 8.100884 0.000000\n0.000000 1.134688 31.514791\nBa La Br\n12 4 36\ndirect\n0.971804 0.680455 0.933179 Ba\n0.003671 0.708902 0.691931 Ba\n0.028196 0.680455 0.433179 Ba\n0.996329 0.708902 0.191931 Ba\n0.987626 0.314866 0.569951 Ba\n0.984301 0.282646 0.808437 Ba\n0.012374 0.314866 0.069951 Ba\n0.015699 0.282646 0.308437 Ba\n0.524869 0.217283 0.692007 Ba\n0.516102 0.180727 0.930865 Ba\n0.475131 0.217283 0.192007 Ba\n0.483898 0.180727 0.430865 Ba\n0.519713 0.796111 0.806659 La\n0.544897 0.820480 0.566963 La\n0.480287 0.796111 0.306659 La\n0.455103 0.820480 0.066963 La\n0.795052 0.977339 0.868217 Br\n0.813568 0.983249 0.752782 Br\n0.809004 0.992466 0.627268 Br\n0.204948 0.977339 0.368217 Br\n0.186432 0.983249 0.252782 Br\n0.702320 0.890661 0.994090 Br\n0.190996 0.992466 0.127268 Br\n0.334213 0.847046 0.891645 Br\n0.297680 0.890661 0.494090 Br\n0.401180 0.840760 0.708310 Br\n0.665787 0.847046 0.391645 Br\n0.598820 0.840760 0.208310 Br\n0.162759 0.647208 0.795952 Br\n0.212512 0.650695 0.599301 Br\n0.837241 0.647208 0.295952 Br\n0.787488 0.650695 0.099301 Br\n0.742572 0.588504 0.511602 Br\n0.677812 0.509942 0.866545 Br\n0.691046 0.515418 0.752363 Br\n0.697358 0.528107 0.627623 Br\n0.257428 0.588504 0.011602 Br\n0.322188 0.509942 0.366545 Br\n0.308954 0.515418 0.252363 Br\n0.302642 0.528107 0.127623 Br\n0.762918 0.399151 0.990095 Br\n0.237082 0.399151 0.490095 Br\n0.149340 0.343609 0.900846 Br\n0.108407 0.322354 0.698618 Br\n0.850660 0.343609 0.400846 Br\n0.891593 0.322354 0.198618 Br\n0.395200 0.146196 0.797616 Br\n0.357056 0.122086 0.598432 Br\n0.604800 0.146196 0.297616 Br\n0.642944 0.122086 0.098432 Br\n0.755094 0.063001 0.510517 Br\n0.244906 0.063001 0.010517 Br\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"La",
"Br"
],
"chemical_system": "Ba-Br-La",
"density": 4.3829059577736045,
"density_atomic": 0.02701749018037423,
"volume": 1924.6791486861837,
"volume_molar": 22.2897860600484,
"formula_full": "Ba12 La4 Br36",
"formula_reduced": "Ba3LaBr9",
"formula_anonymous": "AB3C9",
"energy": -233.08966344,
"energy_per_atom": -4.4824935276923075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.86566344,
"band_gap": 3.0352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0056051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.107000Z",
"spacegroup": 7
}
]
}