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_theoretical&page=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=59",
"results": [
{
"id": "mp-1384645",
"created_at": "2022-09-04T14:44:17.571078Z",
"structure_string": "Ca5 V2 N6\n1.0\n4.964945 0.000000 0.000000\n0.000000 6.551781 0.000000\n0.000000 1.843164 6.873189\nCa V N\n5 2 6\ndirect\n0.000000 0.217732 0.607609 Ca\n0.500000 0.804459 0.412787 Ca\n0.500000 0.916916 0.890462 Ca\n0.000000 0.127748 0.084497 Ca\n0.000000 0.615267 0.162317 Ca\n0.500000 0.288762 0.288952 V\n0.000000 0.698373 0.708631 V\n0.000000 0.434200 0.829882 N\n0.500000 0.573516 0.197984 N\n0.000000 0.889153 0.866545 N\n0.500000 0.110179 0.135938 N\n0.000000 0.772643 0.446054 N\n0.500000 0.148937 0.540363 N\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"V",
"N"
],
"chemical_system": "Ca-N-V",
"density": 2.869171741598472,
"density_atomic": 0.058144849640237195,
"volume": 223.57956173995822,
"volume_molar": 10.35713532197799,
"formula_full": "Ca5 V2 N6",
"formula_reduced": "Ca5(VN3)2",
"formula_anonymous": "A2B5C6",
"energy": -91.31169775,
"energy_per_atom": -7.023976749999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.14569775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8787354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.714000Z",
"spacegroup": 6
},
{
"id": "mp-1207469",
"created_at": "2022-09-04T14:44:19.402389Z",
"structure_string": "Zn4 Cu4 As4 O20\n1.0\n5.813896 0.000000 0.000000\n0.000000 8.700021 0.000000\n0.000000 0.000000 8.898540\nZn Cu As O\n4 4 4 20\ndirect\n0.000000 0.850797 0.391147 Zn\n0.000000 0.149203 0.608853 Zn\n0.500000 0.350797 0.108853 Zn\n0.500000 0.649203 0.891147 Zn\n0.746022 0.000000 0.000000 Cu\n0.253978 0.000000 0.000000 Cu\n0.753978 0.500000 0.500000 Cu\n0.246022 0.500000 0.500000 Cu\n0.000000 0.772951 0.754606 As\n0.000000 0.227049 0.245394 As\n0.500000 0.272951 0.745394 As\n0.500000 0.727049 0.254606 As\n0.000000 0.905758 0.610536 O\n0.000000 0.094242 0.389464 O\n0.500000 0.405758 0.889464 O\n0.500000 0.594242 0.110536 O\n0.000000 0.875840 0.929166 O\n0.000000 0.124160 0.070834 O\n0.500000 0.375840 0.570834 O\n0.500000 0.624160 0.429166 O\n0.760547 0.661184 0.749779 O\n0.239453 0.338816 0.250221 O\n0.760547 0.338816 0.250221 O\n0.739453 0.161184 0.750221 O\n0.239453 0.661184 0.749779 O\n0.260547 0.838816 0.249779 O\n0.739453 0.838816 0.249779 O\n0.260547 0.161184 0.750221 O\n0.000000 0.615562 0.434393 O\n0.000000 0.384438 0.565607 O\n0.500000 0.115562 0.065607 O\n0.500000 0.884438 0.934393 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O-Zn",
"density": 4.189168001036812,
"density_atomic": 0.07109575354171627,
"volume": 450.09720561191637,
"volume_molar": 8.47046477461757,
"formula_full": "Zn4 Cu4 As4 O20",
"formula_reduced": "ZnCuAsO5",
"formula_anonymous": "ABCD5",
"energy": -185.73386932,
"energy_per_atom": -5.80418341625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.99386932,
"band_gap": 0.4527,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0060418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.865000Z",
"spacegroup": 58
},
{
"id": "mp-735519",
"created_at": "2022-09-04T14:44:17.941417Z",
"structure_string": "K2 Ho2 Co2 Si4 O14\n1.0\n4.989132 4.054752 0.000000\n-4.989132 4.054752 0.000000\n0.000000 2.735793 8.144147\nK Ho Co Si O\n2 2 2 4 14\ndirect\n0.624988 0.789181 0.742066 K\n0.210819 0.375012 0.257934 K\n0.742323 0.757058 0.204665 Ho\n0.242942 0.257677 0.795335 Ho\n0.204139 0.795861 0.500000 Co\n0.715018 0.284982 0.000000 Co\n0.071826 0.720794 0.873495 Si\n0.279206 0.928174 0.126505 Si\n0.837672 0.311067 0.644646 Si\n0.688933 0.162328 0.355354 Si\n0.389877 0.189067 0.038882 O\n0.112791 0.887209 0.000000 O\n0.839420 0.143205 0.179626 O\n0.214161 0.542015 0.883790 O\n0.457985 0.785839 0.116210 O\n0.829345 0.170655 0.500000 O\n0.088960 0.475403 0.584492 O\n0.524597 0.911040 0.415508 O\n0.089425 0.848283 0.300983 O\n0.612735 0.391107 0.318993 O\n0.151717 0.910575 0.699017 O\n0.856795 0.160580 0.820374 O\n0.608893 0.387265 0.681007 O\n0.810933 0.610123 0.961118 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"Ho",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Ho-K-O-Si",
"density": 4.3453128642847165,
"density_atomic": 0.07283604422500549,
"volume": 329.50718638506885,
"volume_molar": 8.268077741010167,
"formula_full": "K2 Ho2 Co2 Si4 O14",
"formula_reduced": "KHoCoSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -186.99309543,
"energy_per_atom": -7.791378976250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.09909543,
"band_gap": 3.0267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.162000Z",
"spacegroup": 5
},
{
"id": "mp-973354",
"created_at": "2022-09-04T14:44:17.748592Z",
"structure_string": "Sb1 Pt3\n1.0\n-2.024184 2.024184 4.209845\n2.024184 -2.024184 4.209845\n2.024184 2.024184 -4.209845\nSb Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sb",
"Pt"
],
"chemical_system": "Pt-Sb",
"density": 17.015699597861428,
"density_atomic": 0.0579740870840148,
"volume": 68.9963430420782,
"volume_molar": 10.387642243116037,
"formula_full": "Sb1 Pt3",
"formula_reduced": "SbPt3",
"formula_anonymous": "AB3",
"energy": -22.96117107,
"energy_per_atom": -5.7402927675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.76917107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.600000Z",
"spacegroup": 139
},
{
"id": "mp-1099747",
"created_at": "2022-09-04T14:44:19.417849Z",
"structure_string": "Eu4 Mn4 O10\n1.0\n-2.742389 2.826652 7.967829\n2.742389 -2.826652 7.967829\n2.742389 2.826652 -7.967829\nEu Mn O\n4 4 10\ndirect\n0.871503 0.386875 0.479715 Eu\n0.128497 0.608212 0.515372 Eu\n0.407160 0.886875 0.515372 Eu\n0.592840 0.108212 0.479715 Eu\n0.000000 0.988996 0.988996 Mn\n0.500000 0.488996 0.988996 Mn\n0.802735 0.776685 0.079420 Mn\n0.197265 0.276685 0.973950 Mn\n0.758749 0.755347 0.487384 O\n0.241251 0.728636 0.996598 O\n0.767963 0.255347 0.996598 O\n0.232037 0.228636 0.487384 O\n0.804061 0.834024 0.902886 O\n0.195939 0.098826 0.029963 O\n0.431137 0.334024 0.029963 O\n0.568863 0.598826 0.902886 O\n0.845650 0.158400 0.504050 O\n0.154350 0.658400 0.312750 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O",
"density": 6.63788522340357,
"density_atomic": 0.07285697012148586,
"volume": 247.05940927801112,
"volume_molar": 8.265702993081295,
"formula_full": "Eu4 Mn4 O10",
"formula_reduced": "Eu2Mn2O5",
"formula_anonymous": "A2B2C5",
"energy": -174.96634283,
"energy_per_atom": -9.720352379444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.42434283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9944538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.428000Z",
"spacegroup": 46
},
{
"id": "mp-1233311",
"created_at": "2022-09-04T14:44:19.419391Z",
"structure_string": "Mg1 Al4 Tl4 O12\n1.0\n5.610054 0.915223 0.000000\n0.923139 5.910427 0.000000\n0.000000 0.000000 7.894923\nMg Al Tl O\n1 4 4 12\ndirect\n0.802881 0.778267 0.250000 Mg\n0.975710 0.477274 0.969353 Al\n0.975710 0.477274 0.530647 Al\n0.567831 0.064484 0.985706 Al\n0.567831 0.064484 0.514294 Al\n0.070258 0.983084 0.750000 Tl\n0.499895 0.493673 0.750000 Tl\n0.448534 0.468100 0.250000 Tl\n0.125460 0.033272 0.250000 Tl\n0.055213 0.463851 0.250000 O\n0.232154 0.176391 0.542603 O\n0.232154 0.176391 0.957397 O\n0.201748 0.653805 0.933992 O\n0.201748 0.653805 0.566008 O\n0.517281 0.070164 0.250000 O\n0.646994 0.072913 0.750000 O\n0.708907 0.304957 0.031602 O\n0.708907 0.304957 0.468398 O\n0.722882 0.756690 0.014299 O\n0.722882 0.756690 0.485701 O\n0.890020 0.444475 0.750000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Al",
"Tl",
"O"
],
"chemical_system": "Al-Mg-O-Tl",
"density": 7.431876979223269,
"density_atomic": 0.08231802985253169,
"volume": 255.10814626662432,
"volume_molar": 7.31570078971562,
"formula_full": "Mg1 Al4 Tl4 O12",
"formula_reduced": "MgAl4Tl4O12",
"formula_anonymous": "AB4C4D12",
"energy": -130.62043288,
"energy_per_atom": -6.220020613333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.37643288,
"band_gap": 0.6312999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.411000Z",
"spacegroup": 6
},
{
"id": "mp-1037467",
"created_at": "2022-09-04T14:44:18.473873Z",
"structure_string": "Mg30 Ti1 Ni1 O32\n1.0\n8.515822 0.000000 0.000000\n0.000000 8.515822 0.000000\n0.000000 0.000000 8.560973\nMg Ti Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243881 0.243881 0.000000 Mg\n0.243881 0.756119 0.000000 Mg\n0.756119 0.243881 0.000000 Mg\n0.756119 0.756119 0.000000 Mg\n0.248486 0.248486 0.500000 Mg\n0.248486 0.751514 0.500000 Mg\n0.751514 0.248486 0.500000 Mg\n0.751514 0.751514 0.500000 Mg\n0.000000 0.246147 0.248817 Mg\n0.000000 0.753853 0.248817 Mg\n0.500000 0.247021 0.252356 Mg\n0.500000 0.752979 0.252356 Mg\n0.000000 0.246147 0.751183 Mg\n0.000000 0.753853 0.751183 Mg\n0.500000 0.247021 0.747644 Mg\n0.500000 0.752979 0.747644 Mg\n0.246147 0.000000 0.248817 Mg\n0.247021 0.500000 0.252356 Mg\n0.753853 0.000000 0.248817 Mg\n0.752979 0.500000 0.252356 Mg\n0.246147 0.000000 0.751183 Mg\n0.247021 0.500000 0.747644 Mg\n0.753853 0.000000 0.751183 Mg\n0.752979 0.500000 0.747644 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.266712 O\n0.000000 0.500000 0.249969 O\n0.500000 0.000000 0.249969 O\n0.500000 0.500000 0.248702 O\n0.000000 0.000000 0.733288 O\n0.000000 0.500000 0.750031 O\n0.500000 0.000000 0.750031 O\n0.500000 0.500000 0.751298 O\n0.250543 0.250543 0.248988 O\n0.250543 0.749457 0.248988 O\n0.749457 0.250543 0.248988 O\n0.749457 0.749457 0.248988 O\n0.250543 0.250543 0.751012 O\n0.250543 0.749457 0.751012 O\n0.749457 0.250543 0.751012 O\n0.749457 0.749457 0.751012 O\n0.000000 0.261431 0.000000 O\n0.000000 0.738569 0.000000 O\n0.500000 0.256743 0.000000 O\n0.500000 0.743257 0.000000 O\n0.000000 0.253306 0.500000 O\n0.000000 0.746694 0.500000 O\n0.500000 0.251455 0.500000 O\n0.500000 0.748545 0.500000 O\n0.261431 0.000000 0.000000 O\n0.256743 0.500000 0.000000 O\n0.738569 0.000000 0.000000 O\n0.743257 0.500000 0.000000 O\n0.253306 0.000000 0.500000 O\n0.251455 0.500000 0.500000 O\n0.746694 0.000000 0.500000 O\n0.748545 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Ti",
"density": 3.60465091252977,
"density_atomic": 0.10308695140094261,
"volume": 620.8351215187337,
"volume_molar": 5.841807016464874,
"formula_full": "Mg30 Ti1 Ni1 O32",
"formula_reduced": "Mg30TiNiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.84594902,
"energy_per_atom": -6.4038429534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.32094902,
"band_gap": 0.2083000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.169000Z",
"spacegroup": 123
},
{
"id": "mp-1210102",
"created_at": "2022-09-04T14:44:17.942201Z",
"structure_string": "Sr4 Sb4 S10 O30\n1.0\n8.523335 3.745800 -0.427758\n8.523335 -3.745800 -0.427758\n0.971004 0.000000 -12.735951\nSr Sb S O\n4 4 10 30\ndirect\n0.435309 0.276554 0.982427 Sr\n0.564691 0.723446 0.017573 Sr\n0.723446 0.564691 0.517573 Sr\n0.276554 0.435309 0.482427 Sr\n0.150948 0.104727 0.755641 Sb\n0.849052 0.895273 0.244359 Sb\n0.895273 0.849052 0.744359 Sb\n0.104727 0.150948 0.255641 Sb\n0.233551 0.028655 0.497194 S\n0.766449 0.971345 0.502806 S\n0.971345 0.766449 0.002806 S\n0.028655 0.233551 0.997194 S\n0.284205 0.715795 0.750000 S\n0.715795 0.284205 0.250000 S\n0.494138 0.065405 0.771234 S\n0.505862 0.934595 0.228766 S\n0.934595 0.505862 0.728766 S\n0.065405 0.494138 0.271234 S\n0.806021 0.092702 0.819335 O\n0.193979 0.907298 0.180665 O\n0.907298 0.193979 0.680665 O\n0.092702 0.806021 0.319335 O\n0.393999 0.273552 0.786970 O\n0.606001 0.726448 0.213030 O\n0.726448 0.606001 0.713030 O\n0.273552 0.393999 0.286970 O\n0.524630 0.963458 0.880011 O\n0.475370 0.036542 0.119989 O\n0.036542 0.475370 0.619989 O\n0.963458 0.524630 0.380011 O\n0.400942 0.622548 0.650678 O\n0.599058 0.377452 0.349322 O\n0.377452 0.599058 0.849322 O\n0.622548 0.400942 0.150678 O\n0.135735 0.053483 0.916052 O\n0.864265 0.946517 0.083948 O\n0.946517 0.864265 0.583948 O\n0.053483 0.135735 0.416052 O\n0.602257 0.164424 0.551429 O\n0.397743 0.835576 0.448571 O\n0.835576 0.397743 0.948571 O\n0.164424 0.602257 0.051429 O\n0.741727 0.258273 0.750000 O\n0.258273 0.741727 0.250000 O\n0.282871 0.152650 0.485155 O\n0.717129 0.847350 0.514845 O\n0.847350 0.717129 0.014845 O\n0.152650 0.282871 0.985155 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Sb",
"S",
"O"
],
"chemical_system": "O-S-Sb-Sr",
"density": 3.3577835748172093,
"density_atomic": 0.05925031231139437,
"volume": 810.122312060272,
"volume_molar": 10.163897075090839,
"formula_full": "Sr4 Sb4 S10 O30",
"formula_reduced": "Sr2Sb2(SO3)5",
"formula_anonymous": "A2B2C5D15",
"energy": -272.31000854,
"energy_per_atom": -5.673125177916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.31000854,
"band_gap": 0.3474999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.699000Z",
"spacegroup": 15
},
{
"id": "mp-1340532",
"created_at": "2022-09-04T14:44:19.431076Z",
"structure_string": "Fe7 O3 F9\n1.0\n-5.494668 0.000000 0.000000\n2.666116 5.044089 0.000000\n-0.078325 -2.557649 -8.764371\nFe O F\n7 3 9\ndirect\n0.211817 0.362631 0.071045 Fe\n0.035936 0.377406 0.665047 Fe\n0.477902 0.135784 0.814589 Fe\n0.320509 0.140413 0.431535 Fe\n0.490204 0.897169 0.174244 Fe\n0.949516 0.626847 0.315946 Fe\n0.780046 0.911099 0.585127 Fe\n0.181676 0.103430 0.621496 O\n0.249914 0.016726 0.235053 O\n0.754595 0.275714 0.475675 O\n0.197753 0.466199 0.276936 F\n0.248241 0.776388 0.969345 F\n0.351482 0.726362 0.548305 F\n0.280094 0.345902 0.867917 F\n0.632426 0.629114 0.143247 F\n0.720292 0.971830 0.770511 F\n0.768194 0.202158 0.019738 F\n0.778625 0.533560 0.699711 F\n0.787187 0.864522 0.384484 F\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.169288485636552,
"density_atomic": 0.07821835001141748,
"volume": 242.90975196007818,
"volume_molar": 7.699140622527772,
"formula_full": "Fe7 O3 F9",
"formula_reduced": "Fe7(OF3)3",
"formula_anonymous": "A3B7C9",
"energy": -121.45459845,
"energy_per_atom": -6.392347286842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.44359845,
"band_gap": 0.2632999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0010083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.266000Z",
"spacegroup": 1
},
{
"id": "mp-770762",
"created_at": "2022-09-04T14:44:18.536282Z",
"structure_string": "La7 Fe2 O16\n1.0\n5.408684 5.349892 0.000000\n-5.408684 5.349892 0.000000\n0.000000 2.684169 6.413852\nLa Fe O\n7 2 16\ndirect\n0.804379 0.804379 0.775394 La\n0.821332 0.318634 0.721924 La\n0.681728 0.182132 0.268306 La\n0.322842 0.322842 0.721672 La\n0.318634 0.821332 0.721924 La\n0.182132 0.681728 0.268306 La\n0.180085 0.180085 0.274762 La\n0.998285 0.998285 0.006110 Fe\n0.498275 0.498275 0.007712 Fe\n0.935710 0.935710 0.305732 O\n0.010091 0.763282 0.987816 O\n0.007139 0.244894 0.990452 O\n0.941773 0.367790 0.380071 O\n0.587037 0.104901 0.621221 O\n0.741194 0.494190 0.995986 O\n0.763282 0.010091 0.987816 O\n0.573407 0.573407 0.703820 O\n0.405808 0.405808 0.319306 O\n0.495811 0.257476 0.997212 O\n0.494190 0.741194 0.995986 O\n0.367790 0.941773 0.380071 O\n0.104901 0.587037 0.621221 O\n0.244894 0.007139 0.990452 O\n0.080804 0.080804 0.683517 O\n0.257476 0.495811 0.997212 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"La",
"Fe",
"O"
],
"chemical_system": "Fe-La-O",
"density": 5.994795872742111,
"density_atomic": 0.06735261391316108,
"volume": 371.1808428435004,
"volume_molar": 8.941213132075992,
"formula_full": "La7 Fe2 O16",
"formula_reduced": "La7(FeO8)2",
"formula_anonymous": "A2B7C16",
"energy": -204.65151744,
"energy_per_atom": -8.1860606976,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.14751744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0004195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.352000Z",
"spacegroup": 8
},
{
"id": "mp-1044668",
"created_at": "2022-09-04T14:44:19.441286Z",
"structure_string": "Zn6 Cu12 O24\n1.0\n5.947982 0.000427 -0.000604\n2.974361 5.150319 -0.000486\n8.920858 5.150222 14.533978\nZn Cu O\n6 12 24\ndirect\n0.121613 0.121706 0.045046 Zn\n0.123934 0.124085 0.375999 Zn\n0.500124 0.500001 0.999839 Zn\n0.123346 0.123273 0.710007 Zn\n0.877515 0.877345 0.289269 Zn\n0.874794 0.874831 0.625194 Zn\n0.000027 0.500047 0.166661 Cu\n0.500054 0.500042 0.166606 Cu\n0.999815 0.500102 0.500010 Cu\n0.500082 0.000020 0.166640 Cu\n0.498446 0.498381 0.334849 Cu\n0.500054 0.500103 0.499984 Cu\n0.000133 0.499493 0.833621 Cu\n0.500072 0.999805 0.500021 Cu\n0.499493 0.000151 0.833607 Cu\n0.500828 0.500841 0.665879 Cu\n0.499607 0.499626 0.833557 Cu\n0.876737 0.876633 0.956588 Cu\n0.253114 0.253591 0.092498 O\n0.259123 0.259229 0.241034 O\n0.252942 0.715768 0.092669 O\n0.715783 0.253291 0.092598 O\n0.289999 0.737966 0.244634 O\n0.261001 0.261005 0.420291 O\n0.738334 0.289934 0.244573 O\n0.744718 0.744490 0.088466 O\n0.261354 0.717250 0.420094 O\n0.260201 0.260292 0.572825 O\n0.738477 0.737992 0.244644 O\n0.717177 0.261382 0.420104 O\n0.282589 0.739088 0.579645 O\n0.261844 0.261282 0.754378 O\n0.739137 0.282630 0.579609 O\n0.740679 0.740654 0.426240 O\n0.259066 0.258705 0.908001 O\n0.261415 0.713933 0.754226 O\n0.739453 0.739418 0.579509 O\n0.713804 0.261095 0.754292 O\n0.277639 0.749538 0.908200 O\n0.737958 0.738356 0.761635 O\n0.749127 0.277531 0.908274 O\n0.748391 0.749098 0.908182 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Zn",
"density": 5.7396117374859275,
"density_atomic": 0.09432926675616664,
"volume": 445.24887603087734,
"volume_molar": 6.384170011166033,
"formula_full": "Zn6 Cu12 O24",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -220.57295391,
"energy_per_atom": -5.251736997857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.08495391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.7575993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.173000Z",
"spacegroup": 156
},
{
"id": "mp-1021368",
"created_at": "2022-09-04T14:44:20.812300Z",
"structure_string": "Mg12 Ti2 Si2\n1.0\n4.783679 0.000000 0.000000\n0.000000 6.290403 0.000000\n0.000000 0.000000 10.710808\nMg Ti Si\n12 2 2\ndirect\n0.000000 0.253263 0.083344 Mg\n0.000000 0.746737 0.083344 Mg\n0.000000 0.500000 0.833342 Mg\n0.500000 0.246723 0.913238 Mg\n0.500000 0.753277 0.913238 Mg\n0.500000 0.500000 0.667297 Mg\n0.000000 0.753263 0.583344 Mg\n0.000000 0.246737 0.583344 Mg\n0.000000 0.000000 0.333342 Mg\n0.500000 0.746723 0.413238 Mg\n0.500000 0.253277 0.413238 Mg\n0.500000 0.000000 0.167297 Mg\n0.000000 0.500000 0.321518 Ti\n0.000000 0.000000 0.821518 Ti\n0.500000 0.500000 0.184678 Si\n0.500000 0.000000 0.684678 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Si"
],
"chemical_system": "Mg-Si-Ti",
"density": 2.2853021819892976,
"density_atomic": 0.04964291203798563,
"volume": 322.3018018716783,
"volume_molar": 12.13091761295549,
"formula_full": "Mg12 Ti2 Si2",
"formula_reduced": "Mg6TiSi",
"formula_anonymous": "ABC6",
"energy": -44.50882922,
"energy_per_atom": -2.78180182625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.65082922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7001539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.622000Z",
"spacegroup": 38
}
]
}