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=10130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10128",
"results": [
{
"id": "mp-1228238",
"created_at": "2022-09-04T14:43:15.491406Z",
"structure_string": "Ba6 Ti2 Fe4 O18\n1.0\n2.885900 -4.998526 0.000000\n2.885900 4.998526 0.000000\n0.000000 0.000000 14.118636\nBa Ti Fe O\n6 2 4 18\ndirect\n0.666667 0.333333 0.406632 Ba\n0.333333 0.666667 0.593368 Ba\n0.333333 0.666667 0.910567 Ba\n0.666667 0.333333 0.089433 Ba\n0.000000 0.000000 0.246328 Ba\n0.000000 0.000000 0.753672 Ba\n0.666667 0.333333 0.649095 Ti\n0.333333 0.666667 0.350905 Ti\n0.333333 0.666667 0.156568 Fe\n0.666667 0.333333 0.843432 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.660121 0.830060 0.416880 O\n0.169940 0.830060 0.416880 O\n0.169940 0.339879 0.416880 O\n0.339879 0.169940 0.583120 O\n0.830060 0.169940 0.583120 O\n0.830060 0.660121 0.583120 O\n0.335000 0.167500 0.918398 O\n0.832500 0.167500 0.918398 O\n0.832500 0.665000 0.918398 O\n0.665000 0.832500 0.081602 O\n0.167500 0.832500 0.081602 O\n0.167500 0.335000 0.081602 O\n0.036213 0.518107 0.245549 O\n0.481893 0.518107 0.245549 O\n0.481893 0.963787 0.245549 O\n0.963787 0.481893 0.754451 O\n0.518107 0.481893 0.754451 O\n0.518107 0.036213 0.754451 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ti",
"density": 5.833947914883892,
"density_atomic": 0.07365042950261204,
"volume": 407.3296001476277,
"volume_molar": 8.176653959345103,
"formula_full": "Ba6 Ti2 Fe4 O18",
"formula_reduced": "Ba3TiFe2O9",
"formula_anonymous": "AB2C3D9",
"energy": -228.45428226,
"energy_per_atom": -7.615142742000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.06428226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0550532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.218000Z",
"spacegroup": 164
},
{
"id": "mp-705002",
"created_at": "2022-09-04T14:43:15.594917Z",
"structure_string": "Li6 V8 P18 O64\n1.0\n13.777688 0.000000 0.000000\n0.000000 13.777688 0.000000\n0.000000 0.000000 6.345493\nLi V P O\n6 8 18 64\ndirect\n0.000000 0.500000 0.358109 Li\n0.500000 0.000000 0.141891 Li\n0.000000 0.500000 0.858109 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.641891 Li\n0.000000 0.000000 0.000000 Li\n0.118204 0.803570 0.377806 V\n0.381796 0.303570 0.122194 V\n0.196430 0.118204 0.622194 V\n0.803570 0.881796 0.622194 V\n0.881796 0.196430 0.377806 V\n0.696430 0.381796 0.877806 V\n0.303570 0.618204 0.877806 V\n0.618204 0.696430 0.122194 V\n0.894139 0.246625 0.867653 P\n0.804269 0.559899 0.112120 P\n0.195731 0.440101 0.112120 P\n0.304269 0.940101 0.387880 P\n0.940101 0.695731 0.612120 P\n0.695731 0.059899 0.387880 P\n0.500000 0.500000 0.000000 P\n0.059899 0.304269 0.612120 P\n0.000000 0.000000 0.500000 P\n0.394139 0.253375 0.632347 P\n0.246625 0.105861 0.132347 P\n0.559899 0.195731 0.887880 P\n0.746625 0.394139 0.367653 P\n0.753375 0.894139 0.132347 P\n0.253375 0.605861 0.367653 P\n0.440101 0.804269 0.887880 P\n0.605861 0.746625 0.632347 P\n0.105861 0.753375 0.867653 P\n0.005156 0.250818 0.430905 O\n0.277592 0.994911 0.169645 O\n0.159367 0.254198 0.638217 O\n0.602342 0.688523 0.428062 O\n0.659367 0.245802 0.861783 O\n0.680211 0.366724 0.184024 O\n0.133276 0.819789 0.684024 O\n0.249182 0.494844 0.930905 O\n0.160129 0.665037 0.381845 O\n0.840633 0.745802 0.638217 O\n0.834963 0.339871 0.881845 O\n0.562580 0.563728 0.149262 O\n0.062580 0.936272 0.350738 O\n0.633276 0.680211 0.815976 O\n0.494844 0.750818 0.069095 O\n0.334963 0.160129 0.618155 O\n0.688523 0.397658 0.571938 O\n0.750818 0.505156 0.930905 O\n0.936272 0.937420 0.649262 O\n0.994844 0.749182 0.430905 O\n0.994911 0.722408 0.830355 O\n0.819789 0.866724 0.315976 O\n0.245802 0.340633 0.138217 O\n0.436272 0.562580 0.850738 O\n0.505156 0.249182 0.069095 O\n0.754198 0.659367 0.138217 O\n0.866724 0.180211 0.684024 O\n0.665037 0.839871 0.618155 O\n0.250818 0.994844 0.569095 O\n0.397658 0.311477 0.428062 O\n0.319789 0.633276 0.184024 O\n0.811477 0.897658 0.928062 O\n0.165037 0.660129 0.881845 O\n0.254198 0.840633 0.361783 O\n0.897658 0.188523 0.071938 O\n0.102342 0.811477 0.071938 O\n0.437420 0.436272 0.149262 O\n0.777592 0.505089 0.330355 O\n0.587219 0.059236 0.408044 O\n0.340633 0.754198 0.861783 O\n0.940764 0.587219 0.591956 O\n0.563728 0.437420 0.850738 O\n0.440764 0.912781 0.908044 O\n0.559236 0.087219 0.908044 O\n0.180211 0.133276 0.315976 O\n0.660129 0.834963 0.118155 O\n0.188523 0.102342 0.928062 O\n0.311477 0.602342 0.571938 O\n0.494911 0.777592 0.669645 O\n0.063728 0.062580 0.649262 O\n0.912781 0.559236 0.091956 O\n0.505089 0.222408 0.669645 O\n0.222408 0.494911 0.330355 O\n0.937420 0.063728 0.350738 O\n0.745802 0.159367 0.361783 O\n0.412781 0.940764 0.408044 O\n0.339871 0.165037 0.118155 O\n0.005089 0.277592 0.830355 O\n0.839871 0.334963 0.381845 O\n0.366724 0.319789 0.815976 O\n0.059236 0.412781 0.591956 O\n0.722408 0.005089 0.169645 O\n0.749182 0.005156 0.569095 O\n0.087219 0.440764 0.091956 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7994313081421054,
"density_atomic": 0.07969905502606862,
"volume": 1204.531220208314,
"volume_molar": 7.556100581155232,
"formula_full": "Li6 V8 P18 O64",
"formula_reduced": "Li3V4P9O32",
"formula_anonymous": "A3B4C9D32",
"energy": -750.1001827599999,
"energy_per_atom": -7.813543570416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.53218276,
"band_gap": 1.3339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1726844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.921000Z",
"spacegroup": 114
},
{
"id": "mp-675943",
"created_at": "2022-09-04T14:43:15.597786Z",
"structure_string": "K3 U1 F3\n1.0\n6.638893 0.000000 0.000000\n-0.187711 6.666278 0.000000\n-3.197130 -3.282408 5.297276\nK U F\n3 1 3\ndirect\n0.752495 0.239980 0.505271 K\n0.522676 0.509952 0.012987 K\n0.241817 0.800692 0.528130 K\n0.979381 0.015620 0.001783 U\n0.888884 0.898653 0.215547 F\n0.228422 0.147835 0.922605 F\n0.681326 0.132268 0.813677 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"U",
"F"
],
"chemical_system": "F-K-U",
"density": 2.9204567218035735,
"density_atomic": 0.029858387419843823,
"volume": 234.43998838824814,
"volume_molar": 20.169008712097085,
"formula_full": "K3 U1 F3",
"formula_reduced": "K3UF3",
"formula_anonymous": "AB3C3",
"energy": -34.54735361,
"energy_per_atom": -4.93533623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.16135361,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9643675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.834000Z",
"spacegroup": 1
},
{
"id": "mp-1174874",
"created_at": "2022-09-04T14:43:15.425458Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n8.596560 0.000000 0.000000\n0.000000 5.157848 0.000000\n0.000000 1.907504 4.798076\nLi Mn Co O\n7 2 3 12\ndirect\n0.167674 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.832326 0.000000 0.500000 Li\n0.663312 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.336688 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.333420 0.000000 0.000000 Mn\n0.666580 0.000000 0.000000 Mn\n0.167978 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.832022 0.500000 0.000000 Co\n0.171567 0.770357 0.238263 O\n0.000000 0.266945 0.216202 O\n0.828433 0.770357 0.238263 O\n0.676627 0.245832 0.211169 O\n0.500000 0.783107 0.234996 O\n0.323373 0.245832 0.211169 O\n0.171567 0.229643 0.761737 O\n0.000000 0.733055 0.783798 O\n0.828433 0.229643 0.761737 O\n0.676627 0.754168 0.788831 O\n0.500000 0.216893 0.765004 O\n0.323373 0.754168 0.788831 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.115378976482719,
"density_atomic": 0.1128108523968421,
"volume": 212.7454893752033,
"volume_molar": 5.338263679468994,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.25626918,
"energy_per_atom": -6.5940112158333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.76226918,
"band_gap": 0.7559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.001066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.741000Z",
"spacegroup": 10
},
{
"id": "mp-1204647",
"created_at": "2022-09-04T14:43:15.469028Z",
"structure_string": "Os12 C36 S4 O36\n1.0\n9.290680 0.000000 0.000000\n1.536965 12.079726 0.000000\n3.046863 -0.300463 14.516382\nOs C S O\n12 36 4 36\ndirect\n0.799978 0.943211 0.829780 Os\n0.200022 0.056789 0.170220 Os\n0.056353 0.499325 0.771563 Os\n0.943647 0.500675 0.228437 Os\n0.051767 0.668943 0.616615 Os\n0.948233 0.331057 0.383385 Os\n0.613813 0.033839 0.704461 Os\n0.386187 0.966161 0.295539 Os\n0.598121 0.803117 0.757515 Os\n0.401879 0.196883 0.242485 Os\n0.761048 0.612667 0.816747 Os\n0.238952 0.387333 0.183253 Os\n0.899158 0.885262 0.924643 C\n0.100842 0.114738 0.075357 C\n0.954840 0.021336 0.772481 C\n0.045160 0.978664 0.227519 C\n0.704257 0.063691 0.910098 C\n0.295743 0.936309 0.089902 C\n0.111637 0.548482 0.880172 C\n0.888363 0.451518 0.119828 C\n0.247829 0.427023 0.714123 C\n0.752171 0.572977 0.285877 C\n0.000983 0.366720 0.824489 C\n0.999017 0.633280 0.175511 C\n0.964812 0.706018 0.513780 C\n0.035188 0.293982 0.486220 C\n0.212645 0.574484 0.544464 C\n0.787355 0.425516 0.455536 C\n0.171997 0.786587 0.601655 C\n0.828003 0.213413 0.398345 C\n0.780604 0.973223 0.607822 C\n0.219396 0.026777 0.392178 C\n0.474605 0.058888 0.624483 C\n0.525395 0.941112 0.375517 C\n0.456238 0.075484 0.812785 C\n0.543762 0.924516 0.187215 C\n0.680961 0.176018 0.693452 C\n0.319039 0.823982 0.306548 C\n0.391061 0.846291 0.800083 C\n0.608939 0.153709 0.199917 C\n0.573143 0.766441 0.640538 C\n0.426857 0.233559 0.359462 C\n0.692238 0.479085 0.863424 C\n0.307762 0.520915 0.136576 C\n0.739015 0.657423 0.941440 C\n0.260985 0.342577 0.058560 C\n0.543954 0.646964 0.797248 C\n0.456046 0.353036 0.202752 C\n0.864388 0.772042 0.739685 S\n0.135612 0.227958 0.260315 S\n0.895193 0.525843 0.667795 S\n0.104807 0.474157 0.332205 S\n0.962710 0.861474 0.982973 O\n0.037290 0.138526 0.017027 O\n0.052036 0.067901 0.736173 O\n0.947964 0.932099 0.263827 O\n0.653684 0.135783 0.962563 O\n0.346316 0.864217 0.037437 O\n0.135598 0.580215 0.948696 O\n0.864402 0.419785 0.051304 O\n0.360567 0.373844 0.684516 O\n0.639433 0.626156 0.315484 O\n0.969067 0.280972 0.850857 O\n0.030933 0.719028 0.149143 O\n0.913573 0.722220 0.449224 O\n0.086427 0.277780 0.550776 O\n0.313165 0.522453 0.497936 O\n0.686835 0.477547 0.502064 O\n0.241850 0.860158 0.590653 O\n0.758150 0.139842 0.409347 O\n0.879273 0.941542 0.548701 O\n0.120727 0.058458 0.451299 O\n0.389568 0.076634 0.577273 O\n0.610432 0.923366 0.422727 O\n0.359800 0.100202 0.874853 O\n0.640200 0.899798 0.125147 O\n0.725000 0.261515 0.684686 O\n0.275000 0.738485 0.315314 O\n0.262625 0.863860 0.823246 O\n0.737375 0.136140 0.176754 O\n0.560028 0.736361 0.568636 O\n0.439972 0.263639 0.431364 O\n0.642229 0.401300 0.895217 O\n0.357771 0.598700 0.104783 O\n0.730165 0.679641 0.018719 O\n0.269835 0.320359 0.981281 O\n0.439374 0.598480 0.802950 O\n0.560626 0.401520 0.197050 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.4852501002147886,
"density_atomic": 0.054015661451978364,
"volume": 1629.157130256283,
"volume_molar": 11.148879043819308,
"formula_full": "Os12 C36 S4 O36",
"formula_reduced": "Os3C9SO9",
"formula_anonymous": "AB3C9D9",
"energy": -741.1295189699999,
"energy_per_atom": -8.421926351931818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -714.38551897,
"band_gap": 0.1066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4177441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.641000Z",
"spacegroup": 2
},
{
"id": "mp-1080726",
"created_at": "2022-09-04T14:43:17.296728Z",
"structure_string": "Zn3 Cr1 S4\n1.0\n5.467330 0.000000 0.000000\n0.000000 5.467330 0.000000\n0.000000 0.000000 5.467330\nZn Cr S\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Cr\n0.748840 0.748840 0.251160 S\n0.748840 0.251160 0.748840 S\n0.251160 0.748840 0.748840 S\n0.251160 0.251160 0.251160 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"S"
],
"chemical_system": "Cr-S-Zn",
"density": 3.82532835060504,
"density_atomic": 0.048951287935151744,
"volume": 163.4277735572148,
"volume_molar": 12.30231320568692,
"formula_full": "Zn3 Cr1 S4",
"formula_reduced": "Zn3CrS4",
"formula_anonymous": "AB3C4",
"energy": -37.06454848,
"energy_per_atom": -4.63306856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.05254848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9985247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.479000Z",
"spacegroup": 215
},
{
"id": "mp-1232525",
"created_at": "2022-09-04T14:43:17.346233Z",
"structure_string": "La4 Cr4 As4 O4\n1.0\n4.180246 0.000367 0.000627\n0.001062 -4.022093 9.210169\n-0.000779 -8.235965 -0.088413\nLa Cr As O\n4 4 4 4\ndirect\n0.250191 0.128694 0.313107 La\n0.250146 0.128901 0.812662 La\n0.750349 0.871110 0.686602 La\n0.750222 0.871358 0.186314 La\n0.751548 0.507632 0.124346 Cr\n0.248504 0.491196 0.876486 Cr\n0.750585 0.508580 0.624344 Cr\n0.248289 0.492542 0.376281 Cr\n0.250424 0.673409 0.027812 As\n0.250116 0.674358 0.526582 As\n0.749582 0.325694 0.973920 As\n0.749269 0.326523 0.472616 As\n0.750176 0.000692 0.374929 O\n0.750200 0.000814 0.874687 O\n0.250199 0.999357 0.124531 O\n0.250200 0.999140 0.624779 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"La",
"Cr",
"As",
"O"
],
"chemical_system": "As-Cr-La-O",
"density": 5.875836918837984,
"density_atomic": 0.05022325503635195,
"volume": 318.5775192870133,
"volume_molar": 11.990741650737554,
"formula_full": "La4 Cr4 As4 O4",
"formula_reduced": "LaCrAsO",
"formula_anonymous": "ABCD",
"energy": -126.65293977,
"energy_per_atom": -7.915808735625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.90893977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.561000Z",
"spacegroup": 11
},
{
"id": "mp-1045963",
"created_at": "2022-09-04T14:43:15.495340Z",
"structure_string": "Ta4 Zn4 Cu2 O16\n1.0\n2.999989 9.690851 0.000000\n-2.999989 9.690851 0.000000\n0.000000 0.218441 5.225937\nTa Zn Cu O\n4 4 2 16\ndirect\n0.043788 0.725961 0.230579 Ta\n0.274039 0.956212 0.269421 Ta\n0.956212 0.274039 0.769421 Ta\n0.725961 0.043788 0.730579 Ta\n0.875649 0.561273 0.265052 Zn\n0.438727 0.124351 0.234948 Zn\n0.124351 0.438727 0.734948 Zn\n0.561273 0.875649 0.765052 Zn\n0.643985 0.356015 0.250000 Cu\n0.356015 0.643985 0.750000 Cu\n0.049390 0.808302 0.560600 O\n0.191698 0.950610 0.939400 O\n0.950610 0.191698 0.439400 O\n0.808302 0.049390 0.060600 O\n0.310834 0.576327 0.065826 O\n0.423673 0.689166 0.434174 O\n0.689166 0.423673 0.934174 O\n0.576327 0.310834 0.565826 O\n0.924171 0.717630 0.934525 O\n0.282370 0.075829 0.565475 O\n0.454577 0.159958 0.859808 O\n0.840042 0.545423 0.640192 O\n0.545423 0.840042 0.140192 O\n0.159958 0.454577 0.359808 O\n0.717630 0.924171 0.434525 O\n0.075829 0.282370 0.065475 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta-Zn",
"density": 7.478617186787179,
"density_atomic": 0.08556528552736686,
"volume": 303.86154665123235,
"volume_molar": 7.038065405711645,
"formula_full": "Ta4 Zn4 Cu2 O16",
"formula_reduced": "Ta2Zn2CuO8",
"formula_anonymous": "AB2C2D8",
"energy": -203.09858069,
"energy_per_atom": -7.811483872692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.10658069,
"band_gap": 0.1017000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9979278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.798000Z",
"spacegroup": 15
},
{
"id": "mp-1186836",
"created_at": "2022-09-04T14:43:15.509436Z",
"structure_string": "Pu6 Zn2\n1.0\n6.481375 0.000000 0.000000\n-3.240688 5.613036 0.000000\n0.000000 0.000000 5.229815\nPu Zn\n6 2\ndirect\n0.172503 0.345006 0.250000 Pu\n0.654996 0.827498 0.250000 Pu\n0.172503 0.827498 0.250000 Pu\n0.827497 0.654995 0.750001 Pu\n0.345005 0.172503 0.750001 Pu\n0.827499 0.172503 0.750001 Pu\n0.333334 0.666668 0.750001 Zn\n0.666667 0.333334 0.250000 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"Zn"
],
"chemical_system": "Pu-Zn",
"density": 13.919028450614434,
"density_atomic": 0.04204735517206956,
"volume": 190.26166966416218,
"volume_molar": 14.322281949377583,
"formula_full": "Pu6 Zn2",
"formula_reduced": "Pu3Zn",
"formula_anonymous": "AB3",
"energy": -87.50706052,
"energy_per_atom": -10.938382565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.50706052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.57206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.533000Z",
"spacegroup": 194
},
{
"id": "mp-764528",
"created_at": "2022-09-04T14:43:15.608571Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.275558 0.000000 0.000000\n-0.078581 9.060806 0.000000\n-0.300317 -0.132578 10.103124\nLi Fe B O\n5 8 8 24\ndirect\n0.651783 0.005840 0.079223 Li\n0.154155 0.499080 0.087037 Li\n0.838515 0.489184 0.349582 Li\n0.336428 0.994786 0.347350 Li\n0.656787 0.000712 0.599338 Li\n0.159017 0.162034 0.117116 Fe\n0.839948 0.160805 0.372788 Fe\n0.336516 0.332943 0.858443 Fe\n0.672154 0.347644 0.624199 Fe\n0.332986 0.661685 0.373916 Fe\n0.159169 0.837227 0.626028 Fe\n0.658645 0.658409 0.116426 Fe\n0.841648 0.831434 0.866700 Fe\n0.164770 0.164253 0.620302 B\n0.341754 0.333256 0.368726 B\n0.834355 0.168626 0.872953 B\n0.662463 0.329810 0.123219 B\n0.332925 0.666304 0.875416 B\n0.664022 0.674077 0.617674 B\n0.164181 0.831305 0.127029 B\n0.824088 0.826348 0.372258 B\n0.302151 0.036999 0.604997 O\n0.088458 0.187541 0.909465 O\n0.726317 0.029624 0.881159 O\n0.216259 0.201903 0.335491 O\n0.286414 0.294404 0.664770 O\n0.774249 0.194671 0.153690 O\n0.905237 0.164892 0.588507 O\n0.410267 0.334273 0.078132 O\n0.206965 0.464814 0.360425 O\n0.596570 0.335915 0.405338 O\n0.691326 0.289067 0.836937 O\n0.224986 0.530332 0.889195 O\n0.802655 0.458878 0.141678 O\n0.272027 0.695615 0.164276 O\n0.415358 0.684886 0.565461 O\n0.797665 0.550183 0.615775 O\n0.586939 0.688497 0.912368 O\n0.085397 0.822509 0.398472 O\n0.191729 0.786786 0.834431 O\n0.698034 0.694739 0.334560 O\n0.773339 0.809563 0.667444 O\n0.306215 0.958791 0.141197 O\n0.912697 0.833706 0.079191 O\n0.693546 0.954971 0.385746 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.273159113172423,
"density_atomic": 0.09317976193313128,
"volume": 482.93748627833384,
"volume_molar": 6.462927823663768,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.31500723,
"energy_per_atom": -7.829222382888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.77900723,
"band_gap": 1.471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0363256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.402000Z",
"spacegroup": 1
},
{
"id": "mp-1220093",
"created_at": "2022-09-04T14:43:15.879303Z",
"structure_string": "Ni1 H6 N2 Cl2\n1.0\n0.000000 0.091192 -3.770976\n-4.270150 -4.089185 0.097210\n-4.270150 4.089185 -0.097210\nNi H N Cl\n1 6 2 2\ndirect\n0.000000 0.004451 0.004451 Ni\n0.786801 0.809461 0.383180 H\n0.213199 0.383180 0.809461 H\n0.200759 0.746895 0.344217 H\n0.107878 0.211611 0.605622 H\n0.799241 0.344217 0.746895 H\n0.892122 0.605622 0.211611 H\n0.031740 0.262066 0.763174 N\n0.968260 0.763174 0.262066 N\n0.500000 0.810241 0.810241 Cl\n0.500000 0.197082 0.197082 Cl\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Ni",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Ni",
"density": 2.0648043038956394,
"density_atomic": 0.08357545892355853,
"volume": 131.61758417696566,
"volume_molar": 7.205632894589419,
"formula_full": "Ni1 H6 N2 Cl2",
"formula_reduced": "NiH6(NCl)2",
"formula_anonymous": "AB2C2D6",
"energy": -53.872614930000005,
"energy_per_atom": -4.897510448181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.92261493,
"band_gap": 0.7874000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.539000Z",
"spacegroup": 5
},
{
"id": "mp-1247302",
"created_at": "2022-09-04T14:43:17.302062Z",
"structure_string": "Ti2 C12 N18\n1.0\n7.337206 0.682840 0.000000\n10.642695 7.268781 0.000000\n0.000000 0.000000 11.491842\nTi C N\n2 12 18\ndirect\n0.000000 0.275020 0.250000 Ti\n0.000000 0.724980 0.750000 Ti\n0.682164 0.772238 0.250000 C\n0.682164 0.545598 0.750000 C\n0.317836 0.227762 0.750000 C\n0.317836 0.454402 0.250000 C\n0.682307 0.305456 0.907942 C\n0.682307 0.012237 0.092058 C\n0.682307 0.305456 0.592058 C\n0.682307 0.012237 0.407942 C\n0.317693 0.694544 0.092058 C\n0.317693 0.987763 0.907942 C\n0.317693 0.694544 0.407942 C\n0.317693 0.987763 0.592058 C\n0.000000 0.566316 0.250000 N\n0.000000 0.433684 0.750000 N\n0.381685 0.960342 0.250000 N\n0.381685 0.657974 0.750000 N\n0.618315 0.039658 0.750000 N\n0.618315 0.342026 0.250000 N\n0.000000 0.126109 0.955318 N\n0.000000 0.873891 0.044682 N\n0.000000 0.126109 0.544682 N\n0.000000 0.873891 0.455318 N\n0.381700 0.472625 0.869861 N\n0.381700 0.145675 0.130139 N\n0.381700 0.472625 0.630139 N\n0.381700 0.145675 0.369861 N\n0.618300 0.527375 0.130139 N\n0.618300 0.854325 0.869861 N\n0.618300 0.527375 0.369861 N\n0.618300 0.854325 0.630139 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ti",
"C",
"N"
],
"chemical_system": "C-N-Ti",
"density": 1.543248197621258,
"density_atomic": 0.06044864396958889,
"volume": 529.3749850881499,
"volume_molar": 9.962408359449187,
"formula_full": "Ti2 C12 N18",
"formula_reduced": "Ti(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -277.33181759,
"energy_per_atom": -8.6666192996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.83381759,
"band_gap": 0.037,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9984228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.510000Z",
"spacegroup": 63
}
]
}