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=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=2",
"results": [
{
"id": "mp-1197518",
"created_at": "2022-09-04T14:46:10.518539Z",
"structure_string": "Ge4 P8 O36\n1.0\n0.000000 4.848445 0.000000\n7.874311 0.000000 -2.675570\n-7.773321 0.000000 -13.283736\nGe P O\n4 8 36\ndirect\n0.244879 0.746424 0.988108 Ge\n0.744879 0.753576 0.511892 Ge\n0.755121 0.253576 0.011892 Ge\n0.255121 0.246424 0.488108 Ge\n0.738295 0.889214 0.891201 P\n0.238295 0.610786 0.608799 P\n0.261705 0.110786 0.108799 P\n0.761705 0.389214 0.391201 P\n0.244047 0.865766 0.398382 P\n0.744047 0.634234 0.101618 P\n0.755953 0.134234 0.601618 P\n0.255953 0.365766 0.898382 P\n0.635620 0.060507 0.935701 O\n0.135620 0.439493 0.564299 O\n0.364380 0.939493 0.064299 O\n0.864380 0.560507 0.435701 O\n0.043852 0.860628 0.913205 O\n0.543852 0.639372 0.586795 O\n0.956148 0.139372 0.086795 O\n0.456148 0.360628 0.413205 O\n0.558535 0.752578 0.917338 O\n0.058535 0.747422 0.582662 O\n0.441465 0.247422 0.082662 O\n0.941465 0.252578 0.417338 O\n0.710437 0.879642 0.788936 O\n0.210437 0.620358 0.711064 O\n0.289563 0.120358 0.211064 O\n0.789563 0.379642 0.288936 O\n0.436784 0.750974 0.437602 O\n0.936784 0.749026 0.062398 O\n0.563216 0.249026 0.562398 O\n0.063216 0.250974 0.937602 O\n0.946390 0.866094 0.434273 O\n0.446390 0.633906 0.065727 O\n0.053610 0.133906 0.565727 O\n0.553610 0.366094 0.934273 O\n0.236653 0.793927 0.296104 O\n0.736653 0.706073 0.203896 O\n0.763347 0.206073 0.703896 O\n0.263347 0.293927 0.796104 O\n0.642955 0.957054 0.584604 O\n0.142955 0.542946 0.915396 O\n0.357045 0.042946 0.415396 O\n0.857045 0.457054 0.084604 O\n0.150699 0.509707 0.260595 O\n0.650699 0.990293 0.239405 O\n0.849301 0.490293 0.739405 O\n0.349301 0.009707 0.760595 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ge",
"P",
"O"
],
"chemical_system": "Ge-O-P",
"density": 3.0434634992884226,
"density_atomic": 0.07894906679785754,
"volume": 607.9869205154757,
"volume_molar": 7.62788086579818,
"formula_full": "Ge4 P8 O36",
"formula_reduced": "GeP2O9",
"formula_anonymous": "AB2C9",
"energy": -324.47146373000004,
"energy_per_atom": -6.759822161041668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.73946373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9856292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.110000Z",
"spacegroup": 14
},
{
"id": "mp-1048639",
"created_at": "2022-09-04T14:46:10.520086Z",
"structure_string": "Sr3 Mg1 Fe2 S2 O5\n1.0\n-1.979063 1.979063 13.819219\n1.979063 -1.979063 13.819219\n1.979063 1.979063 -13.819219\nSr Mg Fe S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.637596 0.637596 0.000000 Sr\n0.362404 0.362404 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.069682 0.069682 0.000000 Fe\n0.930318 0.930318 0.000000 Fe\n0.193677 0.193677 0.000000 S\n0.806323 0.806323 0.000000 S\n0.079131 0.579131 0.500000 O\n0.580179 0.080179 0.500000 O\n0.919821 0.419821 0.500000 O\n0.420869 0.920869 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-Mg-O-S-Sr",
"density": 4.164585673305779,
"density_atomic": 0.06004552173462827,
"volume": 216.50240724784803,
"volume_molar": 10.029292087118346,
"formula_full": "Sr3 Mg1 Fe2 S2 O5",
"formula_reduced": "Sr3MgFe2S2O5",
"formula_anonymous": "AB2C2D3E5",
"energy": -85.76937118000001,
"energy_per_atom": -6.5976439369230775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.81637118,
"band_gap": 0.8619999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.495000Z",
"spacegroup": 119
},
{
"id": "mp-1041381",
"created_at": "2022-09-04T14:46:10.344358Z",
"structure_string": "Zn2 Cr8 O18\n1.0\n8.402413 0.000000 0.000000\n0.000000 8.402413 0.000000\n0.000000 0.000000 4.918076\nZn Cr O\n2 8 18\ndirect\n0.000000 0.500000 0.026768 Zn\n0.500000 0.000000 0.973232 Zn\n0.090716 0.785349 0.613324 Cr\n0.214651 0.090716 0.386676 Cr\n0.714651 0.590716 0.613324 Cr\n0.590716 0.285349 0.386676 Cr\n0.909284 0.214651 0.613324 Cr\n0.285349 0.409284 0.613324 Cr\n0.409284 0.714651 0.386676 Cr\n0.785349 0.909284 0.386676 Cr\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.726000 0.931581 0.056722 O\n0.431581 0.774000 0.056722 O\n0.568419 0.226000 0.056722 O\n0.274000 0.068419 0.056722 O\n0.774000 0.568419 0.943278 O\n0.068419 0.726000 0.943278 O\n0.931581 0.274000 0.943278 O\n0.226000 0.431581 0.943278 O\n0.106066 0.288231 0.464194 O\n0.788231 0.393934 0.464194 O\n0.211769 0.606066 0.464194 O\n0.893934 0.711769 0.464194 O\n0.606066 0.788231 0.535806 O\n0.711769 0.106066 0.535806 O\n0.288231 0.893934 0.535806 O\n0.393934 0.211769 0.535806 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 3.992231963463707,
"density_atomic": 0.0806407850115507,
"volume": 347.2188421279552,
"volume_molar": 7.467859792209872,
"formula_full": "Zn2 Cr8 O18",
"formula_reduced": "ZnCr4O9",
"formula_anonymous": "AB4C9",
"energy": -218.09811089,
"energy_per_atom": -7.789218246071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.74011089,
"band_gap": 0.6021999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.832000Z",
"spacegroup": 85
},
{
"id": "mp-1187134",
"created_at": "2022-09-04T14:46:10.629196Z",
"structure_string": "Sr2 Ca1 Eu1\n1.0\n0.000000 4.585165 4.585165\n4.585165 0.000000 4.585165\n4.585165 4.585165 0.000000\nSr Ca Eu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Eu"
],
"chemical_system": "Ca-Eu-Sr",
"density": 3.1633980352104034,
"density_atomic": 0.020747467346102347,
"volume": 192.7946160017187,
"volume_molar": 29.02590788331246,
"formula_full": "Sr2 Ca1 Eu1",
"formula_reduced": "Sr2CaEu",
"formula_anonymous": "ABC2",
"energy": -15.51522899,
"energy_per_atom": -3.8788072475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.51522899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7400411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.641000Z",
"spacegroup": 225
},
{
"id": "mp-1303308",
"created_at": "2022-09-04T14:46:10.348331Z",
"structure_string": "Na4 V8 O16\n1.0\n2.947144 0.000032 -0.000213\n0.000100 9.275630 0.019371\n-0.000789 0.022549 10.874751\nNa V O\n4 8 16\ndirect\n0.749987 0.256113 0.846620 Na\n0.749978 0.755141 0.653506 Na\n0.249983 0.244191 0.348565 Na\n0.250013 0.745877 0.151679 Na\n0.750001 0.434435 0.610889 V\n0.250000 0.080162 0.604775 V\n0.749888 0.920451 0.395768 V\n0.750006 0.415487 0.106227 V\n0.249991 0.566930 0.388445 V\n0.250039 0.065258 0.109434 V\n0.749989 0.934034 0.889121 V\n0.249982 0.578221 0.896509 V\n0.250022 0.479579 0.214140 O\n0.250297 0.980244 0.283798 O\n0.749916 0.019589 0.717577 O\n0.750002 0.520502 0.781756 O\n0.749981 0.423951 0.427085 O\n0.250005 0.576867 0.570766 O\n0.249986 0.076473 0.925122 O\n0.750034 0.923796 0.069579 O\n0.750018 0.112794 0.481006 O\n0.249838 0.886813 0.519123 O\n0.249990 0.385403 0.983839 O\n0.749995 0.607747 0.023031 O\n0.750064 0.709751 0.349276 O\n0.249979 0.290806 0.648764 O\n0.249987 0.790147 0.852891 O\n0.750031 0.219237 0.150707 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.219983050505093,
"density_atomic": 0.09418805304628837,
"volume": 297.27761743030726,
"volume_molar": 6.393741632009784,
"formula_full": "Na4 V8 O16",
"formula_reduced": "NaV2O4",
"formula_anonymous": "AB2C4",
"energy": -224.97501737,
"energy_per_atom": -8.034822048928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.38301737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.548000Z",
"spacegroup": 6
},
{
"id": "mp-1339992",
"created_at": "2022-09-04T14:46:10.354747Z",
"structure_string": "Ta2 Zn4 W2 O12\n1.0\n5.538942 0.000000 0.000000\n0.000000 5.412086 0.000000\n0.000000 5.361201 7.884536\nTa Zn W O\n2 4 2 12\ndirect\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.991495 0.250610 0.743915 Zn\n0.491495 0.749390 0.756085 Zn\n0.008505 0.749390 0.256085 Zn\n0.508505 0.250610 0.243915 Zn\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.327281 0.733737 0.573742 O\n0.827281 0.266263 0.926258 O\n0.672719 0.266263 0.426258 O\n0.172719 0.733737 0.073742 O\n0.187568 0.397778 0.440254 O\n0.687568 0.602222 0.059746 O\n0.812432 0.602222 0.559746 O\n0.312432 0.397778 0.940254 O\n0.461816 0.127169 0.739089 O\n0.961816 0.872831 0.760911 O\n0.038184 0.127169 0.239089 O\n0.538184 0.872831 0.260911 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"W",
"O"
],
"chemical_system": "O-Ta-W-Zn",
"density": 8.312684261648362,
"density_atomic": 0.08461792056376594,
"volume": 236.35655268706944,
"volume_molar": 7.116862149149442,
"formula_full": "Ta2 Zn4 W2 O12",
"formula_reduced": "TaZn2WO6",
"formula_anonymous": "ABC2D6",
"energy": -158.03624993,
"energy_per_atom": -7.9018124965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.91624993,
"band_gap": 0.8769999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9993836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.656000Z",
"spacegroup": 14
},
{
"id": "mp-26417",
"created_at": "2022-09-04T14:46:10.308485Z",
"structure_string": "Li4 Cr2 P8 O24\n1.0\n7.155246 4.594072 0.000000\n-7.155246 4.594072 0.000000\n0.000000 0.393690 7.450323\nLi Cr P O\n4 2 8 24\ndirect\n0.502512 0.820006 0.312504 Li\n0.497488 0.179994 0.687496 Li\n0.179994 0.497488 0.187496 Li\n0.820006 0.502512 0.812504 Li\n0.128638 0.871362 0.750000 Cr\n0.871362 0.128638 0.250000 Cr\n0.221491 0.562424 0.613212 P\n0.228468 0.071553 0.316535 P\n0.928447 0.771532 0.183465 P\n0.771532 0.928447 0.683465 P\n0.778509 0.437576 0.386788 P\n0.437576 0.778509 0.886788 P\n0.562424 0.221491 0.113212 P\n0.071553 0.228468 0.816535 P\n0.379250 0.915638 0.820250 O\n0.166667 0.113880 0.825232 O\n0.833333 0.886120 0.174768 O\n0.886120 0.833333 0.674768 O\n0.937796 0.674689 0.021942 O\n0.674689 0.937796 0.521942 O\n0.848224 0.642040 0.357878 O\n0.642040 0.848224 0.857878 O\n0.915638 0.379250 0.320250 O\n0.877593 0.122407 0.750000 O\n0.389043 0.705293 0.075128 O\n0.622614 0.377386 0.250000 O\n0.122407 0.877593 0.250000 O\n0.062204 0.325311 0.978058 O\n0.294707 0.610957 0.424872 O\n0.113880 0.166667 0.325232 O\n0.377386 0.622614 0.750000 O\n0.610957 0.294707 0.924872 O\n0.620750 0.084362 0.179750 O\n0.084362 0.620750 0.679750 O\n0.357960 0.151776 0.142122 O\n0.151776 0.357960 0.642122 O\n0.325311 0.062204 0.478058 O\n0.705293 0.389043 0.575128 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.5885038635461606,
"density_atomic": 0.07758113564383441,
"volume": 489.80979312359375,
"volume_molar": 7.76237768372832,
"formula_full": "Li4 Cr2 P8 O24",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -288.24622828,
"energy_per_atom": -7.585427060000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.76022828,
"band_gap": 3.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9977377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.278000Z",
"spacegroup": 15
},
{
"id": "mp-1234021",
"created_at": "2022-09-04T14:46:10.360688Z",
"structure_string": "Mg1 Co4 Te8 O20\n1.0\n7.490453 0.000003 -0.112856\n0.000005 11.379872 0.000010\n-0.093699 0.000007 6.064145\nMg Co Te O\n1 4 8 20\ndirect\n0.500000 0.243807 0.750000 Mg\n1.000000 0.043083 0.250000 Co\n1.000000 0.922801 0.750000 Co\n0.500000 0.570787 0.250000 Co\n0.500000 0.473236 0.750000 Co\n0.151158 0.358878 0.487629 Te\n0.132072 0.652163 0.990709 Te\n0.353467 0.124708 0.069796 Te\n0.362117 0.836049 0.498839 Te\n0.646533 0.124708 0.430204 Te\n0.637883 0.836050 0.001160 Te\n0.867928 0.652162 0.509291 Te\n0.848842 0.358878 0.012372 Te\n1.000000 0.457147 0.250000 O\n1.000000 0.559877 0.750000 O\n0.147102 0.039432 0.978051 O\n0.151725 0.927070 0.453429 O\n0.207065 0.197867 0.323045 O\n0.184142 0.786485 0.811508 O\n0.294031 0.339080 0.774817 O\n0.300157 0.700618 0.331190 O\n0.356924 0.446779 0.419688 O\n0.356077 0.581653 0.946464 O\n0.499999 0.908430 0.250000 O\n0.500000 0.070520 0.750000 O\n0.643075 0.446779 0.080312 O\n0.643924 0.581651 0.553536 O\n0.705969 0.339079 0.725183 O\n0.699844 0.700618 0.168809 O\n0.792936 0.197867 0.176954 O\n0.815856 0.786484 0.688493 O\n0.852899 0.039431 0.521949 O\n0.848276 0.927069 0.046571 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Mg-O-Te",
"density": 5.143742800957789,
"density_atomic": 0.06385575108074563,
"volume": 516.789787004016,
"volume_molar": 9.4308510323291,
"formula_full": "Mg1 Co4 Te8 O20",
"formula_reduced": "MgCo4(Te2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -197.54195463,
"energy_per_atom": -5.986119837272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.24995463,
"band_gap": 0.6147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.470000Z",
"spacegroup": 3
},
{
"id": "mp-1173446",
"created_at": "2022-09-04T14:46:10.313380Z",
"structure_string": "Rb5 N1 O5\n1.0\n4.911094 -0.909738 0.000000\n-1.155869 4.383767 0.000000\n0.000000 0.000000 19.208161\nRb N O\n5 1 5\ndirect\n0.224791 0.194845 0.955761 Rb\n0.965893 0.938083 0.200000 Rb\n0.224791 0.194845 0.444239 Rb\n0.719096 0.788464 0.810604 Rb\n0.719096 0.788464 0.589396 Rb\n0.176474 0.892772 0.700000 N\n0.411224 0.212888 0.700000 O\n0.692879 0.229550 0.700000 O\n0.263766 0.679394 0.700000 O\n0.851495 0.487848 0.481310 O\n0.851495 0.487848 0.918690 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Rb",
"N",
"O"
],
"chemical_system": "N-O-Rb",
"density": 2.2009416559937622,
"density_atomic": 0.02796590133068824,
"volume": 393.33615140554065,
"volume_molar": 21.53386972509852,
"formula_full": "Rb5 N1 O5",
"formula_reduced": "Rb5NO5",
"formula_anonymous": "AB5C5",
"energy": -44.59523625,
"energy_per_atom": -4.054112386363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.79023625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8891948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.862000Z",
"spacegroup": 6
},
{
"id": "mp-759805",
"created_at": "2022-09-04T14:46:10.742936Z",
"structure_string": "Li6 Co5 Ni3 O16\n1.0\n-2.863294 -4.925489 0.055876\n5.683352 0.037311 -0.052257\n-0.135186 -0.081004 9.185414\nLi Co Ni O\n6 5 3 16\ndirect\n0.829895 0.171179 0.448902 Li\n0.333916 0.170761 0.446324 Li\n0.829162 0.666418 0.446375 Li\n0.166272 0.333193 0.950456 Li\n0.664915 0.832217 0.950237 Li\n0.166700 0.832378 0.945602 Li\n0.829502 0.170881 0.714391 Co\n0.669546 0.330216 0.988425 Co\n0.170031 0.338943 0.214599 Co\n0.660563 0.829822 0.214608 Co\n0.333147 0.669728 0.486440 Co\n0.337366 0.167143 0.713970 Ni\n0.833079 0.662551 0.714059 Ni\n0.168579 0.832399 0.212539 Ni\n0.838130 0.161498 0.096685 O\n0.529960 0.033626 0.850705 O\n0.967374 0.470444 0.850741 O\n0.672337 0.328309 0.605893 O\n0.324907 0.166338 0.089050 O\n0.522881 0.475381 0.852093 O\n0.156567 0.336460 0.586162 O\n0.828982 0.670763 0.087793 O\n0.480777 0.518768 0.341093 O\n0.664607 0.843394 0.586275 O\n0.039191 0.515748 0.347074 O\n0.338292 0.663195 0.106994 O\n0.488561 0.962393 0.348382 O\n0.160221 0.841384 0.586670 O\n0.993799 0.005925 0.816549 O\n0.996469 0.002133 0.317012 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.982142486538698,
"density_atomic": 0.11714150343927658,
"volume": 256.10052047480593,
"volume_molar": 5.140911276695145,
"formula_full": "Li6 Co5 Ni3 O16",
"formula_reduced": "Li6Co5Ni3O16",
"formula_anonymous": "A3B5C6D16",
"energy": -185.47999229,
"energy_per_atom": -6.182666409666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.67499229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.998872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.092000Z",
"spacegroup": 8
},
{
"id": "mp-1218199",
"created_at": "2022-09-04T14:46:10.441308Z",
"structure_string": "Ta5 N10 Cl17\n1.0\n-6.485863 6.485863 5.376436\n6.485863 -6.485863 5.376436\n6.485863 6.485863 -5.376436\nTa N Cl\n5 10 17\ndirect\n0.986037 0.209516 0.223480 Ta\n0.986037 0.762557 0.776520 Ta\n0.209516 0.986037 0.223480 Ta\n0.762557 0.986037 0.776520 Ta\n0.128590 0.128590 0.000000 Ta\n0.115612 0.115612 0.188579 N\n0.927033 0.927033 0.811421 N\n0.115612 0.927033 0.000000 N\n0.927033 0.115612 0.000000 N\n0.498478 0.498478 0.495195 N\n0.003283 0.003283 0.504805 N\n0.498478 0.003283 0.000000 N\n0.003283 0.498478 0.000000 N\n0.749875 0.249875 0.500000 N\n0.249875 0.749875 0.500000 N\n0.216862 0.437568 0.220705 Cl\n0.216862 0.996157 0.779295 Cl\n0.437568 0.216862 0.220705 Cl\n0.996157 0.216862 0.779295 Cl\n0.773119 0.569501 0.796382 Cl\n0.773119 0.976736 0.203618 Cl\n0.569501 0.773119 0.796382 Cl\n0.976736 0.773119 0.203618 Cl\n0.131293 0.334061 0.474780 Cl\n0.859281 0.656512 0.525220 Cl\n0.131293 0.656512 0.797231 Cl\n0.859281 0.334061 0.202769 Cl\n0.334061 0.859281 0.202769 Cl\n0.656512 0.131293 0.797231 Cl\n0.334061 0.131293 0.474780 Cl\n0.656512 0.859281 0.525220 Cl\n0.348680 0.348680 0.000000 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ta",
"N",
"Cl"
],
"chemical_system": "Cl-N-Ta",
"density": 3.024032524926065,
"density_atomic": 0.03537202838026242,
"volume": 904.6696348874353,
"volume_molar": 17.02514963309357,
"formula_full": "Ta5 N10 Cl17",
"formula_reduced": "Ta5N10Cl17",
"formula_anonymous": "A5B10C17",
"energy": -181.89021065,
"energy_per_atom": -5.6840690828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.84221065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0005629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.340000Z",
"spacegroup": 107
},
{
"id": "mp-758003",
"created_at": "2022-09-04T14:46:10.560719Z",
"structure_string": "Li4 Ti2 V3 Co3 O16\n1.0\n5.834349 -0.000294 0.006835\n-2.917274 5.046909 0.004336\n0.011181 0.014223 9.482454\nLi Ti V Co O\n4 2 3 3 16\ndirect\n0.328240 0.661958 0.904153 Li\n0.009914 0.006058 0.995330 Li\n0.004705 0.003517 0.493133 Li\n0.672145 0.336538 0.389136 Li\n0.307295 0.653141 0.494319 Ti\n0.670901 0.337208 0.004049 Ti\n0.657103 0.829413 0.224035 V\n0.813713 0.650370 0.720769 V\n0.805552 0.158219 0.718539 V\n0.175526 0.831511 0.212821 Co\n0.175238 0.344228 0.212698 Co\n0.341173 0.168848 0.709332 Co\n0.151192 0.818241 0.591443 O\n0.046285 0.522974 0.331024 O\n0.336467 0.668815 0.109429 O\n0.007571 0.003743 0.303094 O\n0.988288 0.994462 0.804929 O\n0.147533 0.334242 0.591792 O\n0.480757 0.962865 0.335695 O\n0.480595 0.518525 0.335908 O\n0.339512 0.169843 0.098328 O\n0.658239 0.828729 0.595979 O\n0.535414 0.495237 0.848441 O\n0.535933 0.034138 0.847254 O\n0.685986 0.346125 0.597583 O\n0.839560 0.669532 0.100334 O\n0.965660 0.482502 0.838171 O\n0.839503 0.169316 0.100125 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti-V",
"density": 4.217352063418875,
"density_atomic": 0.10028446439446469,
"volume": 279.2057590282697,
"volume_molar": 6.005058506681718,
"formula_full": "Li4 Ti2 V3 Co3 O16",
"formula_reduced": "Li4Ti2V3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.28547913,
"energy_per_atom": -7.7601956832142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.27947913,
"band_gap": 1.3499999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.800000Z",
"spacegroup": 8
}
]
}