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=formation_energy_per_atom&page=89",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=87",
"results": [
{
"id": "mp-1218922",
"created_at": "2022-09-04T14:46:05.976701Z",
"structure_string": "Sn1 Te1 Pb4 S4\n1.0\n17.450084 -2.157924 0.000000\n17.450084 2.157924 0.000000\n17.183229 0.000000 3.728095\nSn Te Pb S\n1 1 4 4\ndirect\n0.594901 0.594901 0.594901 Sn\n0.298111 0.298111 0.298111 Te\n0.003954 0.003954 0.003954 Pb\n0.401670 0.401670 0.401670 Pb\n0.800101 0.800101 0.800101 Pb\n0.198768 0.198768 0.198768 Pb\n0.702161 0.702161 0.702161 S\n0.100662 0.100662 0.100662 S\n0.500212 0.500212 0.500212 S\n0.899458 0.899458 0.899458 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sn",
"Te",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sn-Te",
"density": 7.117011121433152,
"density_atomic": 0.0356163464093066,
"volume": 280.76995560069537,
"volume_molar": 16.90836193806338,
"formula_full": "Sn1 Te1 Pb4 S4",
"formula_reduced": "SnTe(PbS)4",
"formula_anonymous": "ABC4D4",
"energy": -45.66360809,
"energy_per_atom": -4.566360809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.22960809,
"band_gap": 0.5550000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.471000Z",
"spacegroup": 160
},
{
"id": "mp-653005",
"created_at": "2022-09-04T14:46:05.977016Z",
"structure_string": "Ca2 Fe22 O33\n1.0\n21.067095 -3.002100 0.000000\n21.067095 3.002100 0.000000\n20.639290 0.000000 5.182161\nCa Fe O\n2 22 33\ndirect\n0.951352 0.951352 0.951352 Ca\n0.048648 0.048648 0.048648 Ca\n0.000328 0.999672 0.500000 Fe\n0.423678 0.406219 0.909397 Fe\n0.205869 0.205869 0.205869 Fe\n0.794131 0.794131 0.794131 Fe\n0.576322 0.090603 0.593781 Fe\n0.999672 0.500000 0.000328 Fe\n0.117272 0.117272 0.117272 Fe\n0.530138 0.530138 0.530138 Fe\n0.090603 0.593781 0.576322 Fe\n0.000000 0.665323 0.334677 Fe\n0.469862 0.469862 0.469862 Fe\n0.380263 0.380263 0.380263 Fe\n0.334677 0.000000 0.665323 Fe\n0.619737 0.619737 0.619737 Fe\n0.703613 0.703613 0.703613 Fe\n0.909397 0.423678 0.406219 Fe\n0.665323 0.334677 0.000000 Fe\n0.296387 0.296387 0.296387 Fe\n0.882728 0.882728 0.882728 Fe\n0.406219 0.909397 0.423678 Fe\n0.500000 0.000328 0.999672 Fe\n0.593781 0.576322 0.090603 Fe\n0.853480 0.853480 0.853480 O\n0.330125 0.330125 0.330125 O\n0.266832 0.701164 0.240128 O\n0.146520 0.146520 0.146520 O\n0.653941 0.654615 0.128850 O\n0.354571 0.955832 0.593324 O\n0.128850 0.653941 0.654615 O\n0.298836 0.733168 0.759872 O\n0.955832 0.593324 0.354571 O\n0.645429 0.406676 0.044168 O\n0.070691 0.073348 0.536833 O\n0.463167 0.926652 0.929309 O\n0.406676 0.044168 0.645429 O\n0.536833 0.070691 0.073348 O\n0.926652 0.929309 0.463167 O\n0.701164 0.240128 0.266832 O\n0.759872 0.298836 0.733168 O\n0.929309 0.463167 0.926652 O\n0.000000 0.000000 0.000000 O\n0.593324 0.354571 0.955832 O\n0.240128 0.266832 0.701164 O\n0.669875 0.669875 0.669875 O\n0.044168 0.645429 0.406676 O\n0.263803 0.263803 0.263803 O\n0.346059 0.871150 0.345385 O\n0.073348 0.536833 0.070691 O\n0.654615 0.128850 0.653941 O\n0.560808 0.560808 0.560808 O\n0.345385 0.346059 0.871150 O\n0.871150 0.345385 0.346059 O\n0.733168 0.759872 0.298836 O\n0.736197 0.736197 0.736197 O\n0.439192 0.439192 0.439192 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.652890296630877,
"density_atomic": 0.08695692031068403,
"volume": 655.4969954817576,
"volume_molar": 6.925430130786366,
"formula_full": "Ca2 Fe22 O33",
"formula_reduced": "Ca2(Fe2O3)11",
"formula_anonymous": "A2B22C33",
"energy": -452.05873225,
"energy_per_atom": -7.930854951754386,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.75573225,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 105.9996878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.728000Z",
"spacegroup": 155
},
{
"id": "mp-1111188",
"created_at": "2022-09-04T14:46:06.787202Z",
"structure_string": "Na2 Ga1 Ag1 I6\n1.0\n0.000000 5.796230 5.796230\n5.796230 0.000000 5.796230\n5.796230 5.796230 0.000000\nNa Ga Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.755061 0.244939 0.244939 I\n0.244939 0.244939 0.755061 I\n0.244939 0.755061 0.755061 I\n0.244939 0.755061 0.244939 I\n0.755061 0.244939 0.755061 I\n0.755061 0.755061 0.244939 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Ga",
"Ag",
"I"
],
"chemical_system": "Ag-Ga-I-Na",
"density": 4.199691843176349,
"density_atomic": 0.025676343273323264,
"volume": 389.46355770175484,
"volume_molar": 23.4540436537035,
"formula_full": "Na2 Ga1 Ag1 I6",
"formula_reduced": "Na2GaAgI6",
"formula_anonymous": "ABC2D6",
"energy": -25.26161796,
"energy_per_atom": -2.526161796,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.98761796,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.715000Z",
"spacegroup": 225
},
{
"id": "mp-505571",
"created_at": "2022-09-04T14:46:06.871694Z",
"structure_string": "Mn3 Sn1 N1\n1.0\n3.878941 0.000000 0.000000\n0.000000 3.878941 0.000000\n0.000000 0.000000 3.878941\nMn Sn N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"N"
],
"chemical_system": "Mn-N-Sn",
"density": 8.465284470655254,
"density_atomic": 0.08567033845978572,
"volume": 58.363257224051196,
"volume_molar": 7.029435004306463,
"formula_full": "Mn3 Sn1 N1",
"formula_reduced": "Mn3SnN",
"formula_anonymous": "ABC3",
"energy": -40.87501347,
"energy_per_atom": -8.175002694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.51401347000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9498439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.033000Z",
"spacegroup": 221
},
{
"id": "mp-1233168",
"created_at": "2022-09-04T14:46:06.923201Z",
"structure_string": "Ca1 La4 Ni3 W1 O12\n1.0\n-3.920920 -3.937807 0.000000\n0.000000 0.000000 -9.144797\n4.065944 -4.081745 0.000000\nCa La Ni W O\n1 4 3 1 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.177222 0.000000 La\n0.000000 0.689965 0.500000 La\n0.500000 0.822778 0.000000 La\n0.000000 0.310035 0.500000 La\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 W\n0.000000 0.253350 0.000000 O\n0.500000 0.768911 0.500000 O\n0.228608 0.500000 0.277305 O\n0.720242 0.000000 0.788941 O\n0.229961 0.500000 0.723833 O\n0.735337 0.000000 0.234755 O\n0.000000 0.746650 0.000000 O\n0.500000 0.231089 0.500000 O\n0.771392 0.500000 0.722695 O\n0.279758 0.000000 0.211059 O\n0.770039 0.500000 0.276167 O\n0.264663 0.000000 0.765245 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-La-Ni-O-W",
"density": 6.509019935798875,
"density_atomic": 0.07172827476527052,
"volume": 292.7715753476871,
"volume_molar": 8.395769701289131,
"formula_full": "Ca1 La4 Ni3 W1 O12",
"formula_reduced": "CaLa4Ni3WO12",
"formula_anonymous": "ABC3D4E12",
"energy": -161.94007823,
"energy_per_atom": -7.7114322966666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.63507823,
"band_gap": 1.157,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0052326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.740000Z",
"spacegroup": 10
},
{
"id": "mp-1173810",
"created_at": "2022-09-04T14:46:06.924396Z",
"structure_string": "Na2 La7 Ti8 Mn2 O30\n1.0\n-5.556239 0.000000 0.000000\n-0.066809 -7.838639 0.000000\n2.724838 3.858623 14.046719\nNa La Ti Mn O\n2 7 8 2 30\ndirect\n0.101567 0.349521 0.200740 Na\n0.498160 0.749606 0.998979 Na\n0.498345 0.245826 0.997858 La\n0.098517 0.850343 0.196529 La\n0.701145 0.451232 0.401447 La\n0.898533 0.655304 0.806649 La\n0.698482 0.951233 0.400097 La\n0.299539 0.552446 0.603227 La\n0.899320 0.150299 0.796305 La\n0.004989 0.997366 0.003732 Ti\n0.589200 0.596279 0.198196 Ti\n0.205393 0.199019 0.402654 Ti\n0.997892 0.498357 0.005729 Ti\n0.798794 0.805900 0.603218 Ti\n0.609664 0.104712 0.199213 Ti\n0.397380 0.398892 0.798609 Ti\n0.196801 0.703073 0.402864 Ti\n0.801819 0.290402 0.599095 Mn\n0.401101 0.900812 0.801789 Mn\n0.325025 0.574978 0.090298 O\n0.016137 0.266888 0.025973 O\n0.921100 0.158009 0.280227 O\n0.836346 0.589390 0.112928 O\n0.764809 0.017420 0.087112 O\n0.589995 0.339722 0.176294 O\n0.612528 0.862065 0.224346 O\n0.522923 0.756235 0.479608 O\n0.443834 0.175247 0.309233 O\n0.368134 0.623032 0.286610 O\n0.279380 0.025649 0.110800 O\n0.186264 0.934234 0.370947 O\n0.208753 0.460306 0.417900 O\n0.127917 0.401261 0.701883 O\n0.022102 0.765527 0.502957 O\n0.945297 0.218907 0.469546 O\n0.869935 0.637450 0.312172 O\n0.784377 0.539912 0.569233 O\n0.805513 0.045606 0.623475 O\n0.744085 0.984965 0.891071 O\n0.639401 0.394223 0.723742 O\n0.578031 0.792002 0.690192 O\n0.466193 0.231376 0.499201 O\n0.395225 0.145899 0.790659 O\n0.415647 0.669235 0.827408 O\n0.226236 0.998132 0.913234 O\n0.161953 0.414696 0.892183 O\n0.065882 0.810181 0.707845 O\n0.992783 0.742701 0.980699 O\n0.687555 0.424132 0.915299 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Na",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-Na-O-Ti",
"density": 5.404410043691339,
"density_atomic": 0.08009392983243001,
"volume": 611.7816931010409,
"volume_molar": 7.518847898460385,
"formula_full": "Na2 La7 Ti8 Mn2 O30",
"formula_reduced": "Na2La7Ti8Mn2O30",
"formula_anonymous": "A2B2C7D8E30",
"energy": -436.64183745,
"energy_per_atom": -8.911057907142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.69583745,
"band_gap": 0.2924999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2454206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.350000Z",
"spacegroup": 1
},
{
"id": "mp-673663",
"created_at": "2022-09-04T14:46:07.003117Z",
"structure_string": "Cu2 Ge4 P6\n1.0\n1.880651 12.283470 0.000000\n-1.880651 12.283470 0.000000\n0.000000 0.513859 6.590277\nCu Ge P\n2 4 6\ndirect\n0.635946 0.635946 0.120730 Cu\n0.748994 0.748994 0.752078 Cu\n0.124959 0.124959 0.625973 Ge\n0.370563 0.370563 0.879192 Ge\n0.248006 0.248006 0.239320 Ge\n0.872960 0.872960 0.369862 Ge\n0.655453 0.655453 0.790323 P\n0.275449 0.275449 0.895980 P\n0.151469 0.151469 0.280342 P\n0.914814 0.914814 0.027683 P\n0.777055 0.777055 0.422427 P\n0.411831 0.411831 0.533589 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"P"
],
"chemical_system": "Cu-Ge-P",
"density": 3.2912397703860665,
"density_atomic": 0.03941107694806132,
"volume": 304.4829253413816,
"volume_molar": 15.280325295186424,
"formula_full": "Cu2 Ge4 P6",
"formula_reduced": "CuGe2P3",
"formula_anonymous": "AB2C3",
"energy": -58.20937226000001,
"energy_per_atom": -4.850781021666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.20937226000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4746265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.084000Z",
"spacegroup": 8
},
{
"id": "mp-1516383",
"created_at": "2022-09-04T14:46:07.370841Z",
"structure_string": "K1 Tb1 Eu1 Sb1 O6\n1.0\n-0.000000 -4.225341 -4.225341\n4.225341 -0.000000 -4.225341\n4.225341 -4.225341 0.000000\nK Tb Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 0.000000 Sb\n0.762489 0.237511 0.237511 O\n0.237511 0.762489 0.762489 O\n0.762489 0.237511 0.762489 O\n0.237511 0.762489 0.237511 O\n0.762489 0.762489 0.237511 O\n0.237511 0.237511 0.762489 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Tb",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-K-O-Sb-Tb",
"density": 6.248652910138497,
"density_atomic": 0.06628033776530441,
"volume": 150.87430657655267,
"volume_molar": 9.08586311271394,
"formula_full": "K1 Tb1 Eu1 Sb1 O6",
"formula_reduced": "KTbEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.66939156,
"energy_per_atom": -7.666939156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.54739156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.959000Z",
"spacegroup": 216
},
{
"id": "mp-1346970",
"created_at": "2022-09-04T14:46:05.915334Z",
"structure_string": "Sr2 Mo2 P4 O16\n1.0\n5.720474 0.000000 0.000000\n-0.994783 7.065512 0.000000\n-1.758661 -3.653951 8.411028\nSr Mo P O\n2 2 4 16\ndirect\n0.243958 0.733041 0.025850 Sr\n0.756042 0.266959 0.974150 Sr\n0.663672 0.280899 0.562726 Mo\n0.336328 0.719101 0.437274 Mo\n0.392032 0.210142 0.230146 P\n0.607968 0.789858 0.769854 P\n0.845483 0.731202 0.302329 P\n0.154517 0.268798 0.697671 P\n0.830126 0.669822 0.887605 O\n0.626731 0.292651 0.183100 O\n0.645471 0.025113 0.748663 O\n0.951838 0.393455 0.705967 O\n0.373269 0.707349 0.816900 O\n0.992426 0.178412 0.573988 O\n0.007574 0.821588 0.426012 O\n0.281294 0.125592 0.861892 O\n0.354529 0.974887 0.251337 O\n0.718706 0.874408 0.138108 O\n0.169874 0.330178 0.112395 O\n0.407422 0.210313 0.400147 O\n0.592578 0.789687 0.599853 O\n0.639540 0.588064 0.382561 O\n0.048162 0.606545 0.294033 O\n0.360460 0.411936 0.617439 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Sr",
"density": 3.6487838211055204,
"density_atomic": 0.0705970426532204,
"volume": 339.9575831793742,
"volume_molar": 8.530301743065,
"formula_full": "Sr2 Mo2 P4 O16",
"formula_reduced": "SrMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -133.58523992,
"energy_per_atom": -5.566051663333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.18923992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2315366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.125000Z",
"spacegroup": 2
},
{
"id": "mp-5725",
"created_at": "2022-09-04T14:46:06.023057Z",
"structure_string": "Cu4 Ag12 S8\n1.0\n-4.372842 4.372842 5.954379\n4.372842 -4.372842 5.954379\n4.372842 4.372842 -5.954379\nCu Ag S\n4 12 8\ndirect\n0.346811 0.346811 0.000000 Cu\n0.096811 0.596811 0.500000 Cu\n0.403189 0.903189 0.500000 Cu\n0.653189 0.653189 0.000000 Cu\n0.435575 0.935575 0.871150 Ag\n0.685575 0.314425 0.000000 Ag\n0.314425 0.685575 0.000000 Ag\n0.064425 0.564425 0.128850 Ag\n0.314425 0.314425 0.628850 Ag\n0.064425 0.935575 0.500000 Ag\n0.435575 0.564425 0.500000 Ag\n0.685575 0.685575 0.371150 Ag\n0.375000 0.125000 0.250000 Ag\n0.875000 0.125000 0.250000 Ag\n0.875000 0.625000 0.750000 Ag\n0.875000 0.125000 0.750000 Ag\n0.662205 0.413472 0.751268 S\n0.662205 0.910937 0.248732 S\n0.586528 0.337795 0.248732 S\n0.660937 0.912205 0.748732 S\n0.163472 0.912205 0.251268 S\n0.089063 0.337795 0.751268 S\n0.087795 0.339063 0.251268 S\n0.087795 0.836528 0.748732 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cu",
"Ag",
"S"
],
"chemical_system": "Ag-Cu-S",
"density": 6.581603511107914,
"density_atomic": 0.05269715930722377,
"volume": 455.43251885894466,
"volume_molar": 11.42782806354133,
"formula_full": "Cu4 Ag12 S8",
"formula_reduced": "CuAg3S2",
"formula_anonymous": "AB2C3",
"energy": -88.66273117,
"energy_per_atom": -3.6942804654166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.63873117,
"band_gap": 0.2465999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.55e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.647000Z",
"spacegroup": 141
},
{
"id": "mp-696588",
"created_at": "2022-09-04T14:46:06.115847Z",
"structure_string": "P4 H12\n1.0\n7.318538 0.000000 0.000000\n-0.740834 7.337551 0.000000\n-0.591338 -2.581199 7.368170\nP H\n4 12\ndirect\n0.760146 0.323984 0.186371 P\n0.245880 0.079910 0.656296 P\n0.236496 0.808613 0.422591 P\n0.812228 0.689312 0.770280 P\n0.702517 0.997943 0.457508 H\n0.634458 0.449198 0.153239 H\n0.148972 0.687237 0.512163 H\n0.393498 0.940449 0.941175 H\n0.793078 0.018511 0.516894 H\n0.866012 0.346986 0.046379 H\n0.438583 0.138702 0.654699 H\n0.846642 0.521403 0.629296 H\n0.059522 0.828152 0.343790 H\n0.929504 0.647373 0.903121 H\n0.652603 0.589449 0.810810 H\n0.479859 0.932778 0.995389 H\n",
"nsites": 16,
"nelements": 2,
"elements": [
"P",
"H"
],
"chemical_system": "H-P",
"density": 0.5707185863796979,
"density_atomic": 0.04043755420858454,
"volume": 395.6718034297767,
"volume_molar": 14.892445593857289,
"formula_full": "P4 H12",
"formula_reduced": "PH3",
"formula_anonymous": "AB3",
"energy": -61.89714251,
"energy_per_atom": -3.868571406875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.74914251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0007378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.197000Z",
"spacegroup": 1
},
{
"id": "mp-759215",
"created_at": "2022-09-04T14:46:06.116743Z",
"structure_string": "Li6 Mg1 Ni12 O26\n1.0\n7.486317 0.000000 0.000000\n0.453347 7.669280 0.000000\n2.054717 1.562059 7.707677\nLi Mg Ni O\n6 1 12 26\ndirect\n0.976146 0.992476 0.494115 Li\n0.395976 0.933440 0.437259 Li\n0.531116 0.685681 0.177487 Li\n0.435625 0.315708 0.812021 Li\n0.945772 0.612118 0.109649 Li\n0.854303 0.249739 0.746630 Li\n0.004682 0.001195 0.001680 Mg\n0.076663 0.384800 0.381710 Ni\n0.234107 0.152246 0.155341 Ni\n0.152943 0.772714 0.768256 Ni\n0.303194 0.544053 0.537740 Ni\n0.461851 0.307071 0.309385 Ni\n0.617744 0.069075 0.080316 Ni\n0.387167 0.921502 0.921370 Ni\n0.537051 0.693791 0.689981 Ni\n0.691792 0.461154 0.461624 Ni\n0.846724 0.231554 0.232165 Ni\n0.770975 0.843803 0.843215 Ni\n0.921517 0.613090 0.614901 Ni\n0.003022 0.037197 0.239752 O\n0.056833 0.369209 0.161860 O\n0.079313 0.412045 0.606662 O\n0.152562 0.751089 0.541677 O\n0.239872 0.179700 0.381225 O\n0.307419 0.511251 0.310889 O\n0.172241 0.786291 0.987944 O\n0.405732 0.927843 0.148889 O\n0.249233 0.129002 0.927930 O\n0.463548 0.272287 0.084862 O\n0.303421 0.565643 0.761235 O\n0.367268 0.908571 0.698088 O\n0.457956 0.341634 0.535996 O\n0.514096 0.681866 0.466754 O\n0.617002 0.101566 0.305625 O\n0.682467 0.437159 0.237437 O\n0.545202 0.718834 0.912763 O\n0.763122 0.858684 0.071966 O\n0.614925 0.051705 0.852594 O\n0.828206 0.210289 0.010330 O\n0.697953 0.468792 0.685420 O\n0.772730 0.816381 0.618734 O\n0.868348 0.245162 0.456332 O\n0.922033 0.580580 0.374235 O\n0.929037 0.648708 0.854862 O\n0.990257 0.971306 0.758244 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.451242749909281,
"density_atomic": 0.10168717923468842,
"volume": 442.533663915905,
"volume_molar": 5.922222255866917,
"formula_full": "Li6 Mg1 Ni12 O26",
"formula_reduced": "Li6Mg(Ni6O13)2",
"formula_anonymous": "AB6C12D26",
"energy": -265.68592771,
"energy_per_atom": -5.904131726888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.33192771000003,
"band_gap": 0.3209999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0082862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.349000Z",
"spacegroup": 1
}
]
}