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_gap_direct&page=12123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12121",
"results": [
{
"id": "mp-1191461",
"created_at": "2022-09-04T14:48:13.453207Z",
"structure_string": "P4 Pb2 O16\n1.0\n6.111573 0.000000 0.000000\n-0.517859 7.684032 0.000000\n-2.797092 -3.083832 7.299093\nP Pb O\n4 2 16\ndirect\n0.001012 0.754711 0.649230 P\n0.998988 0.245289 0.350770 P\n0.669065 0.227620 0.811461 P\n0.330935 0.772380 0.188539 P\n0.321677 0.215326 0.085573 Pb\n0.678323 0.784674 0.914427 Pb\n0.787151 0.608987 0.617913 O\n0.212849 0.391013 0.382087 O\n0.937898 0.793741 0.471886 O\n0.062102 0.206259 0.528114 O\n0.022590 0.926647 0.819968 O\n0.977410 0.073353 0.180032 O\n0.233113 0.681171 0.678274 O\n0.766887 0.318829 0.321726 O\n0.937119 0.302186 0.923782 O\n0.062881 0.697814 0.076218 O\n0.544900 0.397612 0.832123 O\n0.455100 0.602388 0.167877 O\n0.641822 0.141835 0.606322 O\n0.358178 0.858165 0.393678 O\n0.554556 0.085274 0.867399 O\n0.445444 0.914726 0.132601 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 3.847819027384354,
"density_atomic": 0.06418175897618844,
"volume": 342.7765201661432,
"volume_molar": 9.38294751665224,
"formula_full": "P4 Pb2 O16",
"formula_reduced": "P2PbO8",
"formula_anonymous": "AB2C8",
"energy": -146.95109062,
"energy_per_atom": -6.679595028181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.95909062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.273000Z",
"spacegroup": 2
},
{
"id": "mp-1039233",
"created_at": "2022-09-04T14:48:13.454951Z",
"structure_string": "Ca2 Mg4\n1.0\n1.741644 -3.016615 0.000000\n1.741644 3.016615 0.000000\n0.000000 0.000000 16.686065\nCa Mg\n2 4\ndirect\n0.000000 0.000000 0.327393 Ca\n0.000000 0.000000 0.672607 Ca\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.155000 Mg\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.845000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.679889646620867,
"density_atomic": 0.03422063385141251,
"volume": 175.33281312240626,
"volume_molar": 17.597981341165095,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -9.85633519,
"energy_per_atom": -1.6427225316666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.85633519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.207000Z",
"spacegroup": 187
},
{
"id": "mp-1212973",
"created_at": "2022-09-04T14:48:13.463912Z",
"structure_string": "Eu3 Ti2 O7\n1.0\n-1.963089 1.963089 10.137355\n1.963089 -1.963089 10.137355\n1.963089 1.963089 -10.137355\nEu Ti O\n3 2 7\ndirect\n0.315704 0.315704 0.000000 Eu\n0.684296 0.684296 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.097862 0.097862 0.000000 Ti\n0.902138 0.902138 0.000000 Ti\n0.596485 0.096485 0.500000 O\n0.403515 0.903515 0.500000 O\n0.096485 0.596485 0.500000 O\n0.903515 0.403515 0.500000 O\n0.197219 0.197219 0.000000 O\n0.802781 0.802781 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Ti",
"O"
],
"chemical_system": "Eu-O-Ti",
"density": 7.051883288438189,
"density_atomic": 0.07679211346114723,
"volume": 156.26604685221184,
"volume_molar": 7.842134417939789,
"formula_full": "Eu3 Ti2 O7",
"formula_reduced": "Eu3Ti2O7",
"formula_anonymous": "A2B3C7",
"energy": -123.26166806999998,
"energy_per_atom": -10.2718056725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.45266807000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.8831474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.183000Z",
"spacegroup": 139
},
{
"id": "mp-35663",
"created_at": "2022-09-04T14:48:13.470970Z",
"structure_string": "Sr1 In2 Te4\n1.0\n-4.412365 4.412365 3.614241\n4.412365 -4.412365 3.614241\n4.412365 4.412365 -3.614241\nSr In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.830665 0.316185 0.146851 Te\n0.683815 0.830665 0.514480 Te\n0.316185 0.169335 0.485520 Te\n0.169335 0.683815 0.853149 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"In",
"Te"
],
"chemical_system": "In-Sr-Te",
"density": 4.882913193963353,
"density_atomic": 0.024870131320439057,
"volume": 281.4621245786177,
"volume_molar": 24.21435046887273,
"formula_full": "Sr1 In2 Te4",
"formula_reduced": "Sr(InTe2)2",
"formula_anonymous": "AB2C4",
"energy": -26.04432397,
"energy_per_atom": -3.72061771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.35632397,
"band_gap": 1.0210000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.881000Z",
"spacegroup": 87
},
{
"id": "mp-1445035",
"created_at": "2022-09-04T14:48:13.478211Z",
"structure_string": "Ti2 O4\n1.0\n1.722753 -2.983896 0.000000\n1.722753 2.983896 0.000000\n0.000000 0.000000 10.952301\nTi O\n2 4\ndirect\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.333333 0.666667 0.406393 O\n0.666667 0.333333 0.906393 O\n0.333333 0.666667 0.093607 O\n0.666667 0.333333 0.593607 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 2.3555800942252616,
"density_atomic": 0.05328551734452359,
"volume": 112.60095236021293,
"volume_molar": 11.301646413720944,
"formula_full": "Ti2 O4",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -40.16386792,
"energy_per_atom": -6.693977986666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.41586792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2225361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.905000Z",
"spacegroup": 194
},
{
"id": "mp-1178310",
"created_at": "2022-09-04T14:48:13.480505Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.660766 0.000000 0.000000\n0.000000 4.661179 0.000000\n0.000000 0.000000 9.222723\nFe O F\n6 8 4\ndirect\n0.777471 0.007292 0.841504 Fe\n0.777471 0.007292 0.158496 Fe\n0.762351 0.972559 0.500000 Fe\n0.237649 0.472559 0.000000 Fe\n0.222529 0.507292 0.658496 Fe\n0.222529 0.507292 0.341504 Fe\n0.960402 0.798345 0.000000 O\n0.935931 0.811141 0.329462 O\n0.935931 0.811141 0.670538 O\n0.064069 0.311141 0.829462 O\n0.064069 0.311141 0.170538 O\n0.039598 0.298345 0.500000 O\n0.440218 0.694830 0.500000 O\n0.559782 0.194830 0.000000 O\n0.451037 0.698700 0.831687 F\n0.451037 0.698700 0.168313 F\n0.548963 0.198700 0.668313 F\n0.548963 0.198700 0.331687 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.4675868365260705,
"density_atomic": 0.08983803823174463,
"volume": 200.36056390242533,
"volume_molar": 6.703330658741001,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -129.94357586,
"energy_per_atom": -7.219087547777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.06357586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0224009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.679000Z",
"spacegroup": 31
},
{
"id": "mp-1220066",
"created_at": "2022-09-04T14:48:13.482348Z",
"structure_string": "P4 Pb8 S2 O24\n1.0\n-5.324985 5.324985 5.362646\n5.324985 -5.324985 5.362646\n5.324985 5.324985 -5.362646\nP Pb S O\n4 8 2 24\ndirect\n0.375000 0.500591 0.625591 P\n0.875000 0.749409 0.374409 P\n0.499409 0.125000 0.874409 P\n0.250591 0.625000 0.125591 P\n0.981582 0.388642 0.250391 Pb\n0.138251 0.731191 0.749609 Pb\n0.611749 0.861358 0.092940 Pb\n0.768418 0.518809 0.907060 Pb\n0.138642 0.231582 0.750391 Pb\n0.481191 0.388251 0.249609 Pb\n0.611358 0.861749 0.592940 Pb\n0.268809 0.018418 0.407060 Pb\n0.750000 0.250000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.690177 0.286491 0.009211 O\n0.277280 0.680965 0.990789 O\n0.472720 0.963509 0.903685 O\n0.059823 0.569035 0.096315 O\n0.036491 0.940177 0.509211 O\n0.430965 0.527280 0.490789 O\n0.713509 0.722720 0.403685 O\n0.319035 0.309823 0.596315 O\n0.880447 0.432901 0.654750 O\n0.869553 0.024303 0.052454 O\n0.778150 0.225697 0.345250 O\n0.971850 0.817099 0.947546 O\n0.384946 0.786380 0.317275 O\n0.365054 0.182328 0.901434 O\n0.280894 0.463620 0.098566 O\n0.469106 0.067672 0.682725 O\n0.536380 0.634946 0.817275 O\n0.932328 0.615054 0.401434 O\n0.213620 0.530894 0.598566 O\n0.817672 0.719106 0.182725 O\n0.182901 0.130447 0.154750 O\n0.774303 0.119553 0.552454 O\n0.975697 0.028150 0.845250 O\n0.567099 0.221850 0.447546 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"P",
"Pb",
"S",
"O"
],
"chemical_system": "O-P-Pb-S",
"density": 6.086984967965508,
"density_atomic": 0.06247520626134387,
"volume": 608.2412892090323,
"volume_molar": 9.639249104370162,
"formula_full": "P4 Pb8 S2 O24",
"formula_reduced": "P2Pb4SO12",
"formula_anonymous": "AB2C4D12",
"energy": -262.30302422,
"energy_per_atom": -6.90271116368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.81502422,
"band_gap": 3.8556,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.941000Z",
"spacegroup": 122
},
{
"id": "mp-12010",
"created_at": "2022-09-04T14:48:13.530683Z",
"structure_string": "Ba4 Se4 O16\n1.0\n5.825942 0.000000 0.000000\n0.000000 7.510581 0.000000\n0.000000 0.000000 9.184055\nBa Se O\n4 4 16\ndirect\n0.250000 0.342388 0.682925 Ba\n0.750000 0.657612 0.317075 Ba\n0.750000 0.842388 0.817075 Ba\n0.250000 0.157612 0.182925 Ba\n0.250000 0.816063 0.562617 Se\n0.750000 0.183937 0.437383 Se\n0.750000 0.316063 0.937383 Se\n0.250000 0.683937 0.062617 Se\n0.516741 0.314799 0.420027 O\n0.016741 0.685201 0.579973 O\n0.483259 0.814799 0.079973 O\n0.983259 0.185201 0.920027 O\n0.483259 0.685201 0.579973 O\n0.983259 0.314799 0.420027 O\n0.516741 0.185201 0.920027 O\n0.016741 0.814799 0.079973 O\n0.250000 0.592580 0.897795 O\n0.750000 0.407420 0.102205 O\n0.750000 0.092580 0.602205 O\n0.250000 0.907420 0.397795 O\n0.250000 0.535530 0.198266 O\n0.750000 0.464470 0.801734 O\n0.750000 0.035530 0.301734 O\n0.250000 0.964470 0.698266 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Se",
"O"
],
"chemical_system": "Ba-O-Se",
"density": 4.6326997965652374,
"density_atomic": 0.059722375649708434,
"volume": 401.8594327320127,
"volume_molar": 10.083558623524716,
"formula_full": "Ba4 Se4 O16",
"formula_reduced": "BaSeO4",
"formula_anonymous": "ABC4",
"energy": -152.57532543,
"energy_per_atom": -6.357305226249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.58332543,
"band_gap": 3.7215,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.936000Z",
"spacegroup": 62
},
{
"id": "mp-767820",
"created_at": "2022-09-04T14:48:13.483312Z",
"structure_string": "Li4 V8 O13 F3\n1.0\n6.000802 0.000000 0.000000\n-2.845101 5.283679 0.000000\n-2.918370 -1.707094 9.960589\nLi V O F\n4 8 13 3\ndirect\n0.122974 0.328561 0.942109 Li\n0.883890 0.161800 0.557388 Li\n0.109839 0.833064 0.445850 Li\n0.889776 0.669011 0.057321 Li\n0.481698 0.241229 0.761090 V\n0.505455 0.494688 0.501068 V\n0.001094 0.752092 0.755501 V\n0.488717 0.007817 0.995872 V\n0.498241 0.249318 0.249411 V\n0.498978 0.748245 0.750356 V\n0.997493 0.248963 0.249511 V\n0.498090 0.749774 0.249216 V\n0.249400 0.116905 0.866151 O\n0.707249 0.123688 0.862626 O\n0.730482 0.606001 0.854825 O\n0.261275 0.162391 0.370481 O\n0.269712 0.666948 0.871698 O\n0.705153 0.609359 0.371182 O\n0.262203 0.887275 0.649531 O\n0.738049 0.109485 0.352951 O\n0.299774 0.374842 0.634836 O\n0.736413 0.337950 0.129378 O\n0.731284 0.827531 0.629631 O\n0.258614 0.389593 0.147693 O\n0.292759 0.890859 0.128231 O\n0.748839 0.372620 0.629296 F\n0.249184 0.619710 0.375544 F\n0.748340 0.879748 0.125635 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.682071287820607,
"density_atomic": 0.08865991055111302,
"volume": 315.81353766263743,
"volume_molar": 6.7924056347070145,
"formula_full": "Li4 V8 O13 F3",
"formula_reduced": "Li4V8O13F3",
"formula_anonymous": "A3B4C8D13",
"energy": -223.0528009,
"energy_per_atom": -7.9661714607142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.1358009,
"band_gap": 0.6770999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.589000Z",
"spacegroup": 1
},
{
"id": "mp-1097121",
"created_at": "2022-09-04T14:48:13.488858Z",
"structure_string": "Cr1 Si1 Os2\n1.0\n-4.473877 5.117683 7.130879\n4.473877 -5.117683 7.130879\n4.473877 5.117683 -7.130879\nCr Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.253025 0.253025 Os\n0.000000 0.746975 0.746975 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Si",
"Os"
],
"chemical_system": "Cr-Os-Si",
"density": 1.1710015858021028,
"density_atomic": 0.006124907180867467,
"volume": 653.0711212236661,
"volume_molar": 98.32215545749851,
"formula_full": "Cr1 Si1 Os2",
"formula_reduced": "CrSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.83584795,
"energy_per_atom": -5.7089619875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.90684795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.228000Z",
"spacegroup": 71
},
{
"id": "mp-1218523",
"created_at": "2022-09-04T14:48:13.492263Z",
"structure_string": "Sr8 Ca2 Fe10 O30\n1.0\n-7.808916 -0.001025 -0.000931\n-3.905028 -7.800673 3.903048\n0.001457 3.895139 7.797157\nSr Ca Fe O\n8 2 10 30\ndirect\n0.400216 0.199735 0.399342 Sr\n0.900051 0.199742 0.399361 Sr\n0.300474 0.399137 0.800429 Sr\n0.800341 0.399222 0.800420 Sr\n0.199856 0.600343 0.199669 Sr\n0.699769 0.600420 0.199636 Sr\n0.099822 0.800446 0.600668 Sr\n0.599740 0.800468 0.600718 Sr\n0.499920 0.000237 0.999831 Ca\n0.999859 0.000238 0.999851 Ca\n0.999963 0.499979 0.500018 Fe\n0.499969 0.500061 0.500088 Fe\n0.899224 0.701659 0.900578 Fe\n0.399055 0.701594 0.900749 Fe\n0.799765 0.900509 0.298334 Fe\n0.299764 0.900645 0.298414 Fe\n0.200320 0.099362 0.701545 Fe\n0.700230 0.099376 0.701642 Fe\n0.100737 0.298435 0.099406 Fe\n0.600854 0.298418 0.099367 Fe\n0.249922 0.500054 0.500017 O\n0.750005 0.500069 0.500075 O\n0.249991 0.000041 0.499962 O\n0.750028 0.999941 0.499986 O\n0.000015 0.499990 0.999991 O\n0.500004 0.499978 0.999994 O\n0.147699 0.704652 0.901819 O\n0.647660 0.704666 0.901758 O\n0.049155 0.901732 0.295242 O\n0.549166 0.901722 0.295225 O\n0.450871 0.098221 0.704669 O\n0.950887 0.098207 0.704650 O\n0.352352 0.295323 0.098298 O\n0.852314 0.295334 0.098234 O\n0.050834 0.398286 0.299288 O\n0.550864 0.398364 0.299303 O\n0.949165 0.601725 0.700762 O\n0.449091 0.601715 0.700756 O\n0.899696 0.700611 0.398277 O\n0.399635 0.700708 0.398303 O\n0.100308 0.299378 0.601720 O\n0.600344 0.299345 0.601696 O\n0.848215 0.803581 0.097776 O\n0.348188 0.803619 0.097834 O\n0.151818 0.196373 0.902153 O\n0.651823 0.196356 0.902170 O\n0.799008 0.902083 0.803683 O\n0.298946 0.902086 0.803644 O\n0.201016 0.097898 0.196305 O\n0.701052 0.097918 0.196342 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 5.089466756757173,
"density_atomic": 0.08422279932467894,
"volume": 593.6634783088837,
"volume_molar": 7.150250060894609,
"formula_full": "Sr8 Ca2 Fe10 O30",
"formula_reduced": "Sr4Ca(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -361.30002795,
"energy_per_atom": -7.226000559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.13002795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.5919438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.050000Z",
"spacegroup": 83
},
{
"id": "mp-1046286",
"created_at": "2022-09-04T14:48:13.501234Z",
"structure_string": "Ca4 Ta4 W2 O16\n1.0\n3.185721 9.609050 0.000000\n-3.185721 9.609050 0.000000\n0.000000 0.274065 5.521838\nCa Ta W O\n4 4 2 16\ndirect\n0.878114 0.546012 0.516838 Ca\n0.453988 0.121886 0.483162 Ca\n0.120300 0.474819 0.988056 Ca\n0.525181 0.879700 0.011944 Ca\n0.016859 0.758983 0.507756 Ta\n0.241017 0.983141 0.492244 Ta\n0.975535 0.256130 0.013794 Ta\n0.743870 0.024465 0.986206 Ta\n0.635213 0.364787 0.500000 W\n0.368248 0.631752 0.000000 W\n0.077090 0.772235 0.854805 O\n0.227765 0.922910 0.145195 O\n0.943755 0.187358 0.673801 O\n0.812642 0.056245 0.326199 O\n0.306773 0.582685 0.353451 O\n0.417315 0.693227 0.646549 O\n0.690411 0.425440 0.153362 O\n0.574560 0.309589 0.846638 O\n0.881108 0.766522 0.233795 O\n0.233478 0.118892 0.766205 O\n0.469799 0.153058 0.080185 O\n0.846942 0.530201 0.919815 O\n0.523968 0.845855 0.416294 O\n0.154145 0.476032 0.583706 O\n0.755748 0.877651 0.728040 O\n0.122349 0.244252 0.271960 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"W",
"O"
],
"chemical_system": "Ca-O-Ta-W",
"density": 7.405996050909242,
"density_atomic": 0.07690799680709437,
"volume": 338.06627502228264,
"volume_molar": 7.830318055357916,
"formula_full": "Ca4 Ta4 W2 O16",
"formula_reduced": "Ca2Ta2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -236.40568974,
"energy_per_atom": -9.092526528461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.53768974,
"band_gap": 0.1747000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.003465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.029000Z",
"spacegroup": 5
}
]
}