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=energy_above_hull&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12127",
"results": [
{
"id": "mp-7777",
"created_at": "2022-09-04T14:41:20.819375Z",
"structure_string": "Li2 Pr1 P2\n1.0\n2.100306 -3.637837 0.000000\n2.100306 3.637837 0.000000\n0.000000 0.000000 6.850041\nLi Pr P\n2 1 2\ndirect\n0.666667 0.333333 0.375648 Li\n0.333333 0.666667 0.624352 Li\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.754580 P\n0.333333 0.666667 0.245420 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Pr",
"P"
],
"chemical_system": "Li-P-Pr",
"density": 3.4382189404662067,
"density_atomic": 0.04776623697774365,
"volume": 104.67644755708339,
"volume_molar": 12.607526028910284,
"formula_full": "Li2 Pr1 P2",
"formula_reduced": "Li2PrP2",
"formula_anonymous": "AB2C2",
"energy": -23.65955997,
"energy_per_atom": -4.731911994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.65955997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.976000Z",
"spacegroup": 164
},
{
"id": "mp-1225816",
"created_at": "2022-09-04T14:41:20.823139Z",
"structure_string": "Er3 Ga6 Ni9\n1.0\n4.351027 -7.536199 0.000000\n4.351027 7.536199 0.000000\n0.000000 0.000000 4.072803\nEr Ga Ni\n3 6 9\ndirect\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.484388 0.484388 0.000000 Ga\n0.515612 0.000000 0.000000 Ga\n0.000000 0.515612 0.000000 Ga\n0.727742 0.727742 0.500000 Ga\n0.272258 0.000000 0.500000 Ga\n0.000000 0.272258 0.500000 Ga\n0.822415 0.194706 0.000000 Ni\n0.805294 0.627709 0.000000 Ni\n0.372291 0.177585 0.000000 Ni\n0.194706 0.822415 0.000000 Ni\n0.627709 0.805294 0.000000 Ni\n0.177585 0.372291 0.000000 Ni\n0.295149 0.295149 0.500000 Ni\n0.704851 0.000000 0.500000 Ni\n0.000000 0.704851 0.500000 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Ni"
],
"chemical_system": "Er-Ga-Ni",
"density": 9.004441161549149,
"density_atomic": 0.06739147615800098,
"volume": 267.0960932477359,
"volume_molar": 8.936057055466396,
"formula_full": "Er3 Ga6 Ni9",
"formula_reduced": "ErGa2Ni3",
"formula_anonymous": "AB2C3",
"energy": -93.99389594,
"energy_per_atom": -5.221883107777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.99389594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0632769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.113000Z",
"spacegroup": 189
},
{
"id": "mp-1218380",
"created_at": "2022-09-04T14:41:20.825358Z",
"structure_string": "Sr1 Ca3 Ag4\n1.0\n-4.131155 0.000000 0.000000\n0.000000 0.000000 -4.822903\n0.000000 -11.498535 0.000000\nSr Ca Ag\n1 3 4\ndirect\n0.500000 0.750000 0.355539 Sr\n0.000000 0.750000 0.860862 Ca\n0.000000 0.250000 0.132146 Ca\n0.500000 0.250000 0.645079 Ca\n0.500000 0.750000 0.067031 Ag\n0.000000 0.750000 0.582358 Ag\n0.000000 0.250000 0.432101 Ag\n0.500000 0.250000 0.924884 Ag\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Ag"
],
"chemical_system": "Ag-Ca-Sr",
"density": 4.633930103771679,
"density_atomic": 0.03491945511004167,
"volume": 229.09864929992756,
"volume_molar": 17.24580392512549,
"formula_full": "Sr1 Ca3 Ag4",
"formula_reduced": "SrCa3Ag4",
"formula_anonymous": "AB3C4",
"energy": -21.57874078,
"energy_per_atom": -2.6973425975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.57874078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.125000Z",
"spacegroup": 25
},
{
"id": "mp-1029505",
"created_at": "2022-09-04T14:41:20.825883Z",
"structure_string": "Ba12 Mo24 N48\n1.0\n11.204115 0.000000 0.000000\n0.000000 11.204115 0.000000\n0.000000 0.000000 11.204115\nBa Mo N\n12 24 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.129330 0.870670 0.370670 Ba\n0.870670 0.370670 0.129330 Ba\n0.370670 0.129330 0.870670 Ba\n0.629330 0.629330 0.629330 Ba\n0.870670 0.129330 0.629330 Ba\n0.129330 0.629330 0.870670 Ba\n0.629330 0.870670 0.129330 Ba\n0.370670 0.370670 0.370670 Ba\n0.396001 0.694291 0.347657 Mo\n0.603999 0.194291 0.152343 Mo\n0.103999 0.305709 0.847657 Mo\n0.896001 0.805709 0.652343 Mo\n0.347657 0.396001 0.694291 Mo\n0.152343 0.603999 0.194291 Mo\n0.847657 0.103999 0.305709 Mo\n0.652343 0.896001 0.805709 Mo\n0.694291 0.347657 0.396001 Mo\n0.194291 0.152343 0.603999 Mo\n0.305709 0.847657 0.103999 Mo\n0.805709 0.652343 0.896001 Mo\n0.603999 0.305709 0.652343 Mo\n0.396001 0.805709 0.847657 Mo\n0.896001 0.694291 0.152343 Mo\n0.103999 0.194291 0.347657 Mo\n0.652343 0.603999 0.305709 Mo\n0.847657 0.396001 0.805709 Mo\n0.152343 0.896001 0.694291 Mo\n0.347657 0.103999 0.194291 Mo\n0.305709 0.652343 0.603999 Mo\n0.805709 0.847657 0.396001 Mo\n0.694291 0.152343 0.896001 Mo\n0.194291 0.347657 0.103999 Mo\n0.377784 0.838369 0.258005 N\n0.622216 0.338369 0.241995 N\n0.122216 0.161631 0.758005 N\n0.877784 0.661631 0.741995 N\n0.258005 0.377784 0.838369 N\n0.241995 0.622216 0.338369 N\n0.758005 0.122216 0.161631 N\n0.741995 0.877784 0.661631 N\n0.838369 0.258005 0.377784 N\n0.338369 0.241995 0.622216 N\n0.161631 0.758005 0.122216 N\n0.661631 0.741995 0.877784 N\n0.622216 0.161631 0.741995 N\n0.377784 0.661631 0.758005 N\n0.877784 0.838369 0.241995 N\n0.122216 0.338369 0.258005 N\n0.741995 0.622216 0.161631 N\n0.758005 0.377784 0.661631 N\n0.241995 0.877784 0.838369 N\n0.258005 0.122216 0.338369 N\n0.161631 0.741995 0.622216 N\n0.661631 0.758005 0.377784 N\n0.838369 0.241995 0.877784 N\n0.338369 0.258005 0.122216 N\n0.428428 0.732748 0.510740 N\n0.571572 0.232748 0.989260 N\n0.071572 0.267252 0.010740 N\n0.928428 0.767252 0.489260 N\n0.510740 0.428428 0.732748 N\n0.989260 0.571572 0.232748 N\n0.010740 0.071572 0.267252 N\n0.489260 0.928428 0.767252 N\n0.732748 0.510740 0.428428 N\n0.232748 0.989260 0.571572 N\n0.267252 0.010740 0.071572 N\n0.767252 0.489260 0.928428 N\n0.571572 0.267252 0.489260 N\n0.428428 0.767252 0.010740 N\n0.928428 0.732748 0.989260 N\n0.071572 0.232748 0.510740 N\n0.489260 0.571572 0.267252 N\n0.010740 0.428428 0.767252 N\n0.989260 0.928428 0.732748 N\n0.510740 0.071572 0.232748 N\n0.267252 0.489260 0.571572 N\n0.767252 0.010740 0.428428 N\n0.732748 0.989260 0.928428 N\n0.232748 0.510740 0.071572 N\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Mo",
"N"
],
"chemical_system": "Ba-Mo-N",
"density": 5.457855769669091,
"density_atomic": 0.059723687259162384,
"volume": 1406.47712582604,
"volume_molar": 10.083337175529339,
"formula_full": "Ba12 Mo24 N48",
"formula_reduced": "Ba(MoN2)2",
"formula_anonymous": "AB2C4",
"energy": -740.50161966,
"energy_per_atom": -8.815495472142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -723.17361966,
"band_gap": 0.3847000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.676000Z",
"spacegroup": 205
},
{
"id": "mp-865649",
"created_at": "2022-09-04T14:41:20.836063Z",
"structure_string": "Ti2 Tc1 Rh1\n1.0\n0.000000 3.102336 3.102336\n3.102336 0.000000 3.102336\n3.102336 3.102336 0.000000\nTi Tc Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Tc",
"Rh"
],
"chemical_system": "Rh-Tc-Ti",
"density": 8.248625468028864,
"density_atomic": 0.06698283089360264,
"volume": 59.716795283760234,
"volume_molar": 8.990573673372706,
"formula_full": "Ti2 Tc1 Rh1",
"formula_reduced": "Ti2TcRh",
"formula_anonymous": "ABC2",
"energy": -36.44851241,
"energy_per_atom": -9.1121281025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.44851241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.637000Z",
"spacegroup": 225
},
{
"id": "mp-1080118",
"created_at": "2022-09-04T14:41:20.835790Z",
"structure_string": "Dy4 In2 Ni4\n1.0\n7.381490 0.000000 0.000000\n0.000000 7.381490 0.000000\n0.000000 0.000000 3.626123\nDy In Ni\n4 2 4\ndirect\n0.673511 0.173511 0.500000 Dy\n0.326489 0.826489 0.500000 Dy\n0.173511 0.326489 0.500000 Dy\n0.826489 0.673511 0.500000 Dy\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.119607 0.619607 0.000000 Ni\n0.880393 0.380393 0.000000 Ni\n0.619607 0.880393 0.000000 Ni\n0.380393 0.119607 0.000000 Ni\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"In",
"Ni"
],
"chemical_system": "Dy-In-Ni",
"density": 9.366198100451909,
"density_atomic": 0.05061385272206757,
"volume": 197.57436871902092,
"volume_molar": 11.898206589940852,
"formula_full": "Dy4 In2 Ni4",
"formula_reduced": "Dy2InNi2",
"formula_anonymous": "AB2C2",
"energy": -52.16263754,
"energy_per_atom": -5.216263754,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.16263754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.150000Z",
"spacegroup": 127
},
{
"id": "mp-727262",
"created_at": "2022-09-04T14:41:20.837307Z",
"structure_string": "Cs2 Cr1 Cl5 O4\n1.0\n8.703451 2.979240 -1.987320\n-8.933564 3.542846 1.973330\n0.513980 -0.082396 7.312739\nCs Cr Cl O\n2 1 5 4\ndirect\n0.724086 0.311447 0.762081 Cs\n0.344901 0.701239 0.241397 Cs\n0.988605 0.062197 0.976283 Cr\n0.691945 0.396316 0.237313 Cl\n0.300321 0.738867 0.708583 Cl\n0.194381 0.859237 0.898514 Cl\n0.890038 0.163078 0.130212 Cl\n0.595860 0.543052 0.442062 Cl\n0.140943 0.240755 0.814539 O\n0.757994 0.829715 0.893502 O\n0.744680 0.603312 0.271131 O\n0.126244 0.050784 0.124383 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-Cs-O",
"density": 2.175609192797169,
"density_atomic": 0.02812206146765779,
"volume": 426.7112499487559,
"volume_molar": 21.414293425557922,
"formula_full": "Cs2 Cr1 Cl5 O4",
"formula_reduced": "Cs2CrCl5O4",
"formula_anonymous": "AB2C4D5",
"energy": -53.0527319,
"energy_per_atom": -4.421060991666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.3057319,
"band_gap": 0.7999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.530000Z",
"spacegroup": 1
},
{
"id": "mp-1215090",
"created_at": "2022-09-04T14:41:20.861363Z",
"structure_string": "Al38 Co12\n1.0\n4.043243 7.559180 0.000000\n-4.043243 7.559180 0.000000\n0.000000 3.919414 11.781507\nAl Co\n38 12\ndirect\n0.230704 0.779638 0.328236 Al\n0.769296 0.220362 0.671764 Al\n0.220362 0.769296 0.671764 Al\n0.779638 0.230704 0.328236 Al\n0.577503 0.577503 0.420011 Al\n0.422498 0.422498 0.579989 Al\n0.734157 0.734157 0.479162 Al\n0.265843 0.265843 0.520838 Al\n0.540218 0.098300 0.336324 Al\n0.459782 0.901700 0.663676 Al\n0.901700 0.459782 0.663676 Al\n0.098300 0.540218 0.336324 Al\n0.744503 0.744503 0.022360 Al\n0.255497 0.255497 0.977640 Al\n0.973911 0.973911 0.167873 Al\n0.026089 0.026089 0.832127 Al\n0.591407 0.591407 0.213578 Al\n0.408593 0.408593 0.786422 Al\n0.676750 0.068177 0.522000 Al\n0.323250 0.931823 0.478000 Al\n0.931823 0.323250 0.478000 Al\n0.068177 0.676750 0.522000 Al\n0.834446 0.834446 0.722941 Al\n0.165554 0.165554 0.277059 Al\n0.346307 0.912819 0.108175 Al\n0.653693 0.087181 0.891825 Al\n0.087181 0.653693 0.891825 Al\n0.912819 0.346307 0.108175 Al\n0.748998 0.251002 0.000000 Al\n0.251002 0.748998 0.000000 Al\n0.433552 0.433552 0.174072 Al\n0.566448 0.566448 0.825928 Al\n0.789751 0.789751 0.235363 Al\n0.210249 0.210249 0.764637 Al\n0.532682 0.094698 0.116173 Al\n0.467318 0.905302 0.883827 Al\n0.905302 0.467318 0.883827 Al\n0.094698 0.532682 0.116173 Al\n0.418059 0.418059 0.380987 Co\n0.581941 0.581941 0.619013 Co\n0.591710 0.591710 0.015413 Co\n0.408290 0.408290 0.984587 Co\n0.899933 0.899933 0.016944 Co\n0.100067 0.100067 0.983056 Co\n0.891407 0.891407 0.367202 Co\n0.108593 0.108593 0.632798 Co\n0.450242 0.896449 0.281272 Co\n0.549758 0.103551 0.718728 Co\n0.103551 0.549758 0.718728 Co\n0.896449 0.450242 0.281272 Co\n",
"nsites": 50,
"nelements": 2,
"elements": [
"Al",
"Co"
],
"chemical_system": "Al-Co",
"density": 3.994718388654351,
"density_atomic": 0.06942799648151822,
"volume": 720.1705728799193,
"volume_molar": 8.673937122185425,
"formula_full": "Al38 Co12",
"formula_reduced": "Al19Co6",
"formula_anonymous": "A6B19",
"energy": -247.14152848,
"energy_per_atom": -4.9428305696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.14152848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.989000Z",
"spacegroup": 12
},
{
"id": "mp-1042915",
"created_at": "2022-09-04T14:41:20.863688Z",
"structure_string": "Mg4 Cu4 Ge8 O24\n1.0\n9.224074 0.000000 0.000000\n0.000000 5.382666 0.000000\n0.000000 1.895873 9.551701\nMg Cu Ge O\n4 4 8 24\ndirect\n0.492370 0.559762 0.246516 Mg\n0.992370 0.940238 0.753484 Mg\n0.507630 0.440238 0.753484 Mg\n0.007630 0.059762 0.246516 Mg\n0.649243 0.049211 0.241783 Cu\n0.149243 0.450789 0.758217 Cu\n0.350757 0.950789 0.758217 Cu\n0.850757 0.549211 0.241783 Cu\n0.340396 0.158138 0.058041 Ge\n0.840396 0.341862 0.941959 Ge\n0.659604 0.841862 0.941959 Ge\n0.159604 0.658138 0.058041 Ge\n0.343341 0.765542 0.464885 Ge\n0.843341 0.734458 0.535115 Ge\n0.656659 0.234458 0.535115 Ge\n0.156659 0.265542 0.464885 Ge\n0.287074 0.498179 0.391102 O\n0.787074 0.001821 0.608898 O\n0.712926 0.501821 0.608898 O\n0.212926 0.998179 0.391102 O\n0.319741 0.816334 0.111620 O\n0.819741 0.683666 0.888380 O\n0.680259 0.183666 0.888380 O\n0.180259 0.316334 0.111620 O\n0.988110 0.302857 0.385086 O\n0.488110 0.197143 0.614914 O\n0.011890 0.697143 0.614914 O\n0.511890 0.802857 0.385086 O\n0.015997 0.771500 0.141984 O\n0.515997 0.728500 0.858016 O\n0.984003 0.228500 0.858016 O\n0.484003 0.271500 0.141984 O\n0.350280 0.219889 0.872901 O\n0.850280 0.280111 0.127099 O\n0.649720 0.780111 0.127099 O\n0.149720 0.719889 0.872901 O\n0.337736 0.676935 0.650451 O\n0.837736 0.823065 0.349549 O\n0.662264 0.323065 0.349549 O\n0.162264 0.176935 0.650451 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-Mg-O",
"density": 4.60969507132455,
"density_atomic": 0.08434494542170609,
"volume": 474.2430005735239,
"volume_molar": 7.139895259746305,
"formula_full": "Mg4 Cu4 Ge8 O24",
"formula_reduced": "MgCu(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -259.80115034,
"energy_per_atom": -6.4950287585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.31315034,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0008818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.510000Z",
"spacegroup": 14
},
{
"id": "mp-1228153",
"created_at": "2022-09-04T14:41:20.874231Z",
"structure_string": "Ba3 Sr1 Mg4 F16\n1.0\n-4.123005 0.000000 0.000000\n-2.061502 -7.365699 -5.812280\n2.061502 -7.445434 5.912807\nBa Sr Mg F\n3 1 4 16\ndirect\n0.926468 0.423221 0.276158 Ba\n0.426966 0.922003 0.775936 Ba\n0.177106 0.472478 0.826691 Ba\n0.681618 0.978108 0.341344 Sr\n0.911721 0.173700 0.997141 Mg\n0.400185 0.684915 0.485285 Mg\n0.155980 0.760827 0.072787 Mg\n0.656968 0.258044 0.571979 Mg\n0.534217 0.629592 0.698026 F\n0.051725 0.107000 0.210450 F\n0.290856 0.545354 0.127066 F\n0.789327 0.043222 0.621876 F\n0.749808 0.276472 0.776088 F\n0.245564 0.782390 0.273517 F\n0.995558 0.974847 0.965963 F\n0.496610 0.476259 0.469479 F\n0.402107 0.179393 0.983606 F\n0.892149 0.690903 0.475200 F\n0.650878 0.767905 0.069661 F\n0.150342 0.269917 0.570602 F\n0.813458 0.382567 0.009483 F\n0.299541 0.897204 0.496285 F\n0.061794 0.741714 0.865301 F\n0.564155 0.236867 0.365177 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg-Sr",
"density": 4.178372034520705,
"density_atomic": 0.06704139861640626,
"volume": 357.98775824057407,
"volume_molar": 8.982719460339945,
"formula_full": "Ba3 Sr1 Mg4 F16",
"formula_reduced": "Ba3SrMg4F16",
"formula_anonymous": "AB3C4D16",
"energy": -140.25778269,
"energy_per_atom": -5.84407427875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.86578269,
"band_gap": 6.687799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.928000Z",
"spacegroup": 8
},
{
"id": "mp-17631",
"created_at": "2022-09-04T14:41:20.878421Z",
"structure_string": "Fe4 Ni2 P4 O16\n1.0\n4.771695 0.000000 0.000000\n0.000000 6.107313 0.000000\n0.000000 0.051313 10.525859\nFe Ni P O\n4 2 4 16\ndirect\n0.521617 0.763126 0.782173 Fe\n0.021617 0.236874 0.717827 Fe\n0.478383 0.236874 0.217827 Fe\n0.978383 0.763126 0.282173 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.074426 0.736462 0.597852 P\n0.574426 0.263538 0.902148 P\n0.925574 0.263538 0.402148 P\n0.425574 0.736462 0.097852 P\n0.228320 0.528013 0.658494 O\n0.728320 0.471987 0.841506 O\n0.771680 0.471987 0.341506 O\n0.271680 0.528013 0.158494 O\n0.181812 0.928324 0.680139 O\n0.681812 0.071676 0.819861 O\n0.818188 0.071676 0.319861 O\n0.318188 0.928324 0.180139 O\n0.307062 0.742355 0.960552 O\n0.807062 0.257645 0.539448 O\n0.747408 0.718532 0.102554 O\n0.247408 0.281468 0.397446 O\n0.252592 0.281468 0.897446 O\n0.752592 0.718532 0.602554 O\n0.192938 0.742355 0.460552 O\n0.692938 0.257645 0.039448 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 3.901166089598979,
"density_atomic": 0.08476038980223764,
"volume": 306.74705556053976,
"volume_molar": 7.104899793465813,
"formula_full": "Fe4 Ni2 P4 O16",
"formula_reduced": "Fe2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -204.53423752,
"energy_per_atom": -7.8667014430769235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.43623752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.471000Z",
"spacegroup": 14
},
{
"id": "mp-1207336",
"created_at": "2022-09-04T14:41:20.880859Z",
"structure_string": "Pb1 I6\n1.0\n-6.206363 -10.749735 0.000000\n-6.171129 10.729392 0.000000\n0.000000 0.000000 -53.132846\nPb I\n1 6\ndirect\n0.000000 0.000000 -0.000000 Pb\n0.000000 0.000000 0.750008 I\n0.000000 0.000000 0.249992 I\n0.745233 0.748053 -0.000000 I\n0.254767 0.251947 -0.000000 I\n0.997180 0.251947 -0.000000 I\n0.002820 0.748053 -0.000000 I\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Pb",
"I"
],
"chemical_system": "I-Pb",
"density": 0.2277321753949339,
"density_atomic": 0.000991098565078208,
"volume": 7062.869674771074,
"volume_molar": 607.622790728669,
"formula_full": "Pb1 I6",
"formula_reduced": "PbI6",
"formula_anonymous": "AB6",
"energy": -12.25565937,
"energy_per_atom": -1.7508084814285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.98165937,
"band_gap": 0.1127000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8325449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.304000Z",
"spacegroup": 65
}
]
}