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=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12111",
"results": [
{
"id": "mp-1203122",
"created_at": "2022-09-04T14:42:53.636266Z",
"structure_string": "Ce8 Zr4 S20\n1.0\n7.372031 0.000000 0.000000\n0.000000 7.954436 0.000000\n0.000000 0.000000 11.656252\nCe Zr S\n8 4 20\ndirect\n0.529035 0.498922 0.322561 Ce\n0.970965 0.001078 0.822561 Ce\n0.470965 0.998922 0.677439 Ce\n0.029035 0.501078 0.177439 Ce\n0.470965 0.501078 0.677439 Ce\n0.029035 0.998922 0.177439 Ce\n0.529035 0.001078 0.322561 Ce\n0.970965 0.498922 0.822561 Ce\n0.078460 0.750000 0.493307 Zr\n0.421540 0.750000 0.993307 Zr\n0.921540 0.250000 0.506693 Zr\n0.578460 0.250000 0.006693 Zr\n0.836994 0.962622 0.588165 S\n0.663006 0.537378 0.088165 S\n0.163006 0.462622 0.411835 S\n0.336994 0.037378 0.911835 S\n0.163006 0.037378 0.411835 S\n0.336994 0.462622 0.911835 S\n0.836994 0.537378 0.588165 S\n0.663006 0.962622 0.088165 S\n0.838900 0.750000 0.316779 S\n0.661100 0.750000 0.816779 S\n0.161100 0.250000 0.683221 S\n0.338900 0.250000 0.183221 S\n0.447383 0.750000 0.495992 S\n0.052617 0.750000 0.995992 S\n0.552617 0.250000 0.504008 S\n0.947383 0.250000 0.004008 S\n0.186278 0.750000 0.707605 S\n0.313722 0.750000 0.207605 S\n0.813722 0.250000 0.292395 S\n0.686278 0.250000 0.792395 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"Zr",
"S"
],
"chemical_system": "Ce-S-Zr",
"density": 5.167570763051026,
"density_atomic": 0.04681602168277279,
"volume": 683.526682741931,
"volume_molar": 12.863418427149286,
"formula_full": "Ce8 Zr4 S20",
"formula_reduced": "Ce2ZrS5",
"formula_anonymous": "AB2C5",
"energy": -233.99475518,
"energy_per_atom": -7.312336099375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.93475518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.985000Z",
"spacegroup": 62
},
{
"id": "mp-28994",
"created_at": "2022-09-04T14:42:53.639062Z",
"structure_string": "K2 Li4 As2\n1.0\n4.476630 0.000000 0.000000\n0.000000 6.354770 0.000000\n0.000000 0.000000 6.712762\nK Li As\n2 4 2\ndirect\n0.500000 0.098761 0.500000 K\n0.000000 0.901239 0.000000 K\n0.000000 0.404400 0.195600 Li\n0.500000 0.595600 0.304400 Li\n0.500000 0.595600 0.695600 Li\n0.000000 0.404400 0.804400 Li\n0.000000 0.661835 0.500000 As\n0.500000 0.338165 0.000000 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Li",
"As"
],
"chemical_system": "As-K-Li",
"density": 2.224353471975493,
"density_atomic": 0.041892637131615056,
"volume": 190.96434475743834,
"volume_molar": 14.37517705338077,
"formula_full": "K2 Li4 As2",
"formula_reduced": "KLi2As",
"formula_anonymous": "ABC2",
"energy": -23.89412571,
"energy_per_atom": -2.98676571375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.89412571,
"band_gap": 0.6878,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.934000Z",
"spacegroup": 59
},
{
"id": "mp-1106048",
"created_at": "2022-09-04T14:42:59.992311Z",
"structure_string": "Ce2 B8 Rh8\n1.0\n5.351706 0.000000 0.000000\n0.000000 5.351706 0.000000\n0.000000 0.000000 7.507484\nCe B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.832672 0.500000 0.151205 B\n0.167328 0.500000 0.151205 B\n0.000000 0.332672 0.651205 B\n0.000000 0.667328 0.651205 B\n0.667328 0.000000 0.348795 B\n0.332672 0.000000 0.348795 B\n0.500000 0.167328 0.848795 B\n0.500000 0.832672 0.848795 B\n0.248896 0.500000 0.855064 Rh\n0.751104 0.500000 0.855064 Rh\n0.000000 0.748896 0.355064 Rh\n0.000000 0.251104 0.355064 Rh\n0.251104 0.000000 0.644936 Rh\n0.748896 0.000000 0.644936 Rh\n0.500000 0.751104 0.144936 Rh\n0.500000 0.248896 0.144936 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ce",
"B",
"Rh"
],
"chemical_system": "B-Ce-Rh",
"density": 9.189756642034029,
"density_atomic": 0.0837131329365241,
"volume": 215.02002575448452,
"volume_molar": 7.193782562846284,
"formula_full": "Ce2 B8 Rh8",
"formula_reduced": "Ce(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -134.2113173,
"energy_per_atom": -7.456184294444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.2113173,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.168000Z",
"spacegroup": 137
},
{
"id": "mp-1198494",
"created_at": "2022-09-04T14:42:58.965383Z",
"structure_string": "Cs8 B48 H8 O4 F48\n1.0\n10.276678 0.000000 0.000000\n0.000000 10.626352 0.000000\n0.000000 0.000000 15.378030\nCs B H O F\n8 48 8 4 48\ndirect\n0.960566 0.998889 0.112222 Cs\n0.539434 0.001111 0.612222 Cs\n0.460566 0.501111 0.887778 Cs\n0.039434 0.498889 0.387778 Cs\n0.390204 0.660741 0.194547 Cs\n0.109796 0.339259 0.694547 Cs\n0.890204 0.839259 0.805453 Cs\n0.609796 0.160741 0.305453 Cs\n0.048662 0.993065 0.551517 B\n0.451338 0.006935 0.051517 B\n0.548662 0.506935 0.448483 B\n0.951338 0.493065 0.948483 B\n0.188741 0.080267 0.515619 B\n0.311259 0.919733 0.015619 B\n0.688741 0.419733 0.484381 B\n0.811259 0.580267 0.984381 B\n0.194197 0.912242 0.517008 B\n0.305803 0.087758 0.017008 B\n0.694197 0.587758 0.482992 B\n0.805803 0.412242 0.982992 B\n0.037109 0.854868 0.485073 B\n0.462891 0.145132 0.985073 B\n0.537109 0.645132 0.514927 B\n0.962891 0.354868 0.014927 B\n0.933045 0.989253 0.464148 B\n0.566955 0.010747 0.964148 B\n0.433045 0.510747 0.535852 B\n0.066955 0.489253 0.035852 B\n0.029263 0.128572 0.482976 B\n0.470737 0.871428 0.982976 B\n0.529263 0.371428 0.517024 B\n0.970737 0.628572 0.017024 B\n0.263497 0.997851 0.426875 B\n0.236503 0.002149 0.926875 B\n0.763497 0.502149 0.573125 B\n0.736503 0.497851 0.073125 B\n0.168833 0.858096 0.407686 B\n0.331167 0.141904 0.907686 B\n0.668833 0.641904 0.592314 B\n0.831167 0.358096 0.092314 B\n0.008261 0.905519 0.375582 B\n0.491739 0.094481 0.875582 B\n0.508261 0.594481 0.624418 B\n0.991739 0.405519 0.124418 B\n0.003153 0.073893 0.374154 B\n0.496847 0.926107 0.874154 B\n0.503153 0.426107 0.625846 B\n0.996847 0.573893 0.125846 B\n0.160456 0.131766 0.405814 B\n0.339544 0.868234 0.905814 B\n0.660456 0.368234 0.594186 B\n0.839544 0.631766 0.094186 B\n0.148134 0.993595 0.339440 B\n0.351866 0.006405 0.839440 B\n0.648134 0.506405 0.660560 B\n0.851866 0.493595 0.160560 B\n0.737940 0.839040 0.315580 H\n0.762060 0.160960 0.815580 H\n0.237940 0.660960 0.684420 H\n0.262060 0.339040 0.184420 H\n0.591413 0.833958 0.336085 H\n0.908587 0.166042 0.836085 H\n0.091413 0.666042 0.663915 H\n0.408587 0.333958 0.163915 H\n0.654077 0.875364 0.298270 O\n0.845923 0.124636 0.798270 O\n0.154077 0.624636 0.701730 O\n0.345923 0.375364 0.201730 O\n0.011145 0.992028 0.638662 F\n0.488855 0.007972 0.138662 F\n0.511145 0.507972 0.361338 F\n0.988855 0.492028 0.861338 F\n0.259609 0.152548 0.575077 F\n0.240391 0.847452 0.075077 F\n0.759609 0.347452 0.424923 F\n0.740391 0.652548 0.924923 F\n0.268265 0.847034 0.577874 F\n0.231735 0.152966 0.077874 F\n0.768265 0.652966 0.422126 F\n0.731735 0.347034 0.922126 F\n0.995016 0.740577 0.519637 F\n0.504984 0.259423 0.019637 F\n0.495016 0.759423 0.480363 F\n0.004984 0.240577 0.980363 F\n0.798571 0.988648 0.476760 F\n0.701429 0.011352 0.976760 F\n0.298571 0.511352 0.523240 F\n0.201429 0.488648 0.023240 F\n0.981322 0.242927 0.514444 F\n0.518678 0.757073 0.014444 F\n0.481322 0.257073 0.485556 F\n0.018678 0.742927 0.985556 F\n0.397708 0.002421 0.411669 F\n0.102292 0.997579 0.911669 F\n0.897708 0.497579 0.588331 F\n0.602292 0.502421 0.088331 F\n0.223136 0.746909 0.374681 F\n0.276864 0.253091 0.874681 F\n0.723136 0.753091 0.625319 F\n0.776864 0.246909 0.125319 F\n0.935698 0.836748 0.314848 F\n0.564302 0.163252 0.814848 F\n0.435698 0.663252 0.685152 F\n0.064302 0.336748 0.185152 F\n0.207446 0.246607 0.375683 F\n0.292554 0.753393 0.875683 F\n0.707446 0.253393 0.624317 F\n0.792554 0.746607 0.124317 F\n0.923463 0.135598 0.313651 F\n0.576537 0.864402 0.813651 F\n0.423463 0.364402 0.686349 F\n0.076537 0.635598 0.186349 F\n0.185571 0.990420 0.252368 F\n0.314429 0.009580 0.752368 F\n0.685571 0.509580 0.747632 F\n0.814429 0.490420 0.247632 F\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Cs",
"B",
"H",
"O",
"F"
],
"chemical_system": "B-Cs-F-H-O",
"density": 2.5374326045683384,
"density_atomic": 0.06907491172267079,
"volume": 1679.3362033632268,
"volume_molar": 8.718275000014946,
"formula_full": "Cs8 B48 H8 O4 F48",
"formula_reduced": "Cs2B12H2OF12",
"formula_anonymous": "AB2C2D12E12",
"energy": -699.05202924,
"energy_per_atom": -6.026310596896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -674.12802924,
"band_gap": 2.7322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1083532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.930000Z",
"spacegroup": 19
},
{
"id": "mp-3451",
"created_at": "2022-09-04T14:42:57.661129Z",
"structure_string": "Ba2 V2 S6\n1.0\n3.416535 -5.828807 0.000000\n3.416535 5.828807 0.000000\n0.000000 0.000000 5.656075\nBa V S\n2 2 6\ndirect\n0.336452 0.663548 0.748656 Ba\n0.663548 0.336452 0.248656 Ba\n0.024474 0.975526 0.486058 V\n0.975526 0.024474 0.986058 V\n0.319786 0.159901 0.757796 S\n0.680214 0.840099 0.257796 S\n0.840099 0.680214 0.757796 S\n0.159901 0.319786 0.257796 S\n0.170907 0.829093 0.240794 S\n0.829093 0.170907 0.740795 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"V",
"S"
],
"chemical_system": "Ba-S-V",
"density": 4.193676611513987,
"density_atomic": 0.044390424193586575,
"volume": 225.27381032427206,
"volume_molar": 13.566305953143077,
"formula_full": "Ba2 V2 S6",
"formula_reduced": "BaVS3",
"formula_anonymous": "ABC3",
"energy": -63.52549342,
"energy_per_atom": -6.352549342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.50749342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4373695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.759000Z",
"spacegroup": 36
},
{
"id": "mp-698479",
"created_at": "2022-09-04T14:42:57.663778Z",
"structure_string": "Rb4 Te4 H4 O4 F16\n1.0\n2.491719 8.053878 0.000000\n-2.491719 8.053878 0.000000\n0.000000 1.056898 14.035873\nRb Te H O F\n4 4 4 4 16\ndirect\n0.168106 0.359555 0.486970 Rb\n0.359555 0.168106 0.986970 Rb\n0.475509 0.640195 0.250467 Rb\n0.640195 0.475509 0.750467 Rb\n0.980666 0.022677 0.503423 Te\n0.022677 0.980666 0.003423 Te\n0.802271 0.836239 0.245570 Te\n0.836239 0.802271 0.745570 Te\n0.105131 0.350039 0.245684 H\n0.350039 0.105131 0.745684 H\n0.721491 0.465407 0.993509 H\n0.465407 0.721491 0.493509 H\n0.911719 0.527407 0.272512 O\n0.527407 0.911719 0.772512 O\n0.284152 0.918436 0.469621 O\n0.918436 0.284152 0.969621 O\n0.424795 0.034618 0.215869 F\n0.034618 0.424795 0.715869 F\n0.691148 0.913492 0.386255 F\n0.913492 0.691148 0.886255 F\n0.939032 0.692001 0.109185 F\n0.692001 0.939032 0.609185 F\n0.200333 0.560455 0.277401 F\n0.560455 0.200333 0.777401 F\n0.919490 0.103391 0.142081 F\n0.103391 0.919490 0.642081 F\n0.272167 0.611719 0.488959 F\n0.611719 0.272167 0.988959 F\n0.911817 0.108338 0.360730 F\n0.108338 0.911817 0.860730 F\n0.405617 0.774587 0.032764 F\n0.774587 0.405617 0.532764 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb-Te",
"density": 3.608731300906939,
"density_atomic": 0.05680367608330312,
"volume": 563.3438222038958,
"volume_molar": 10.601674354963356,
"formula_full": "Rb4 Te4 H4 O4 F16",
"formula_reduced": "RbTeHOF4",
"formula_anonymous": "ABCDE4",
"energy": -156.61413861,
"energy_per_atom": -4.8941918315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.47413861,
"band_gap": 4.8825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.042000Z",
"spacegroup": 9
},
{
"id": "mp-31361",
"created_at": "2022-09-04T14:43:03.324338Z",
"structure_string": "Eu4 I4 Br4\n1.0\n4.812250 0.000000 0.000000\n0.000000 8.472645 0.000000\n0.000000 0.000000 9.805531\nEu I Br\n4 4 4\ndirect\n0.750000 0.226223 0.871988 Eu\n0.250000 0.773777 0.128012 Eu\n0.750000 0.726223 0.628012 Eu\n0.250000 0.273777 0.371988 Eu\n0.750000 0.973417 0.333054 I\n0.250000 0.026583 0.666946 I\n0.750000 0.473417 0.166946 I\n0.250000 0.526583 0.833054 I\n0.250000 0.144901 0.064696 Br\n0.750000 0.855099 0.935304 Br\n0.250000 0.644901 0.435304 Br\n0.750000 0.355099 0.564696 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"I",
"Br"
],
"chemical_system": "Br-Eu-I",
"density": 5.960598800800748,
"density_atomic": 0.030015317232713577,
"volume": 399.7958744517698,
"volume_molar": 20.063558593465384,
"formula_full": "Eu4 I4 Br4",
"formula_reduced": "EuIBr",
"formula_anonymous": "ABC",
"energy": -79.25575191,
"energy_per_atom": -6.6046459925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.60375191,
"band_gap": 0.973,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0040688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.260000Z",
"spacegroup": 62
},
{
"id": "mp-1095099",
"created_at": "2022-09-04T14:42:53.732172Z",
"structure_string": "Li1 Pt1 F6\n1.0\n4.842575 -2.520464 0.000000\n4.842575 2.520464 0.000000\n3.530723 0.000000 4.163803\nLi Pt F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n0.386125 0.093582 0.762188 F\n0.762188 0.386125 0.093582 F\n0.093582 0.762188 0.386125 F\n0.613875 0.906418 0.237812 F\n0.237812 0.613875 0.906418 F\n0.906418 0.237812 0.613875 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Pt",
"F"
],
"chemical_system": "F-Li-Pt",
"density": 5.162741105189653,
"density_atomic": 0.07870692824379591,
"volume": 101.6428944504082,
"volume_molar": 7.651347720427263,
"formula_full": "Li1 Pt1 F6",
"formula_reduced": "LiPtF6",
"formula_anonymous": "ABC6",
"energy": -35.622598069999995,
"energy_per_atom": -4.452824758749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.85059807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.983005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.941000Z",
"spacegroup": 148
},
{
"id": "mp-574379",
"created_at": "2022-09-04T14:43:03.222227Z",
"structure_string": "Cs2 Hg4\n1.0\n-2.893306 4.497847 4.759781\n2.893306 -4.497847 4.759781\n2.893306 4.497847 -4.759781\nCs Hg\n2 4\ndirect\n0.310016 0.060016 0.250000 Cs\n0.689984 0.939984 0.750000 Cs\n0.906090 0.334108 0.571982 Hg\n0.093910 0.665892 0.428018 Hg\n0.262125 0.334108 0.928018 Hg\n0.737875 0.665892 0.071982 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cs",
"Hg"
],
"chemical_system": "Cs-Hg",
"density": 7.158859401908476,
"density_atomic": 0.024216158029134696,
"volume": 247.7684524845494,
"volume_molar": 24.86827494582214,
"formula_full": "Cs2 Hg4",
"formula_reduced": "CsHg2",
"formula_anonymous": "AB2",
"energy": -4.5447729,
"energy_per_atom": -0.75746215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.5447729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.969000Z",
"spacegroup": 74
},
{
"id": "mp-568315",
"created_at": "2022-09-04T14:43:03.229148Z",
"structure_string": "Cd8 Cu16\n1.0\n2.522852 -4.369708 0.000000\n2.522852 4.369708 0.000000\n0.000000 0.000000 16.176109\nCd Cu\n8 16\ndirect\n0.333333 0.666667 0.843955 Cd\n0.000000 0.000000 0.594270 Cd\n0.666667 0.333333 0.156045 Cd\n0.000000 0.000000 0.405730 Cd\n0.000000 0.000000 0.905730 Cd\n0.000000 0.000000 0.094270 Cd\n0.333333 0.666667 0.656045 Cd\n0.666667 0.333333 0.343955 Cd\n0.835615 0.671229 0.750000 Cu\n0.164385 0.328771 0.250000 Cu\n0.164385 0.835615 0.250000 Cu\n0.666667 0.333333 0.874587 Cu\n0.500000 0.000000 0.500000 Cu\n0.666667 0.333333 0.625413 Cu\n0.328771 0.164385 0.750000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.835615 0.164385 0.750000 Cu\n0.333333 0.666667 0.374587 Cu\n0.671229 0.835615 0.250000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.333333 0.666667 0.125413 Cu\n0.500000 0.000000 0.000000 Cu\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"Cu"
],
"chemical_system": "Cd-Cu",
"density": 8.920758678840043,
"density_atomic": 0.06729193095935947,
"volume": 356.65494596216365,
"volume_molar": 8.94927619722643,
"formula_full": "Cd8 Cu16",
"formula_reduced": "CdCu2",
"formula_anonymous": "AB2",
"energy": -72.79206209,
"energy_per_atom": -3.0330025870833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.79206209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.116000Z",
"spacegroup": 194
},
{
"id": "mp-1102698",
"created_at": "2022-09-04T14:43:10.042157Z",
"structure_string": "Ce3 Si4 Rh4\n1.0\n4.006052 0.000000 0.000000\n0.000000 4.168357 0.000000\n2.003026 2.084179 12.314765\nCe Si Rh\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.855124 0.355124 0.289753 Ce\n0.144876 0.644876 0.710247 Ce\n0.697503 0.197503 0.604995 Si\n0.302497 0.802497 0.395005 Si\n0.452172 0.452172 0.095656 Si\n0.547828 0.547828 0.904344 Si\n0.599136 0.099136 0.801728 Rh\n0.400864 0.900864 0.198272 Rh\n0.250049 0.250049 0.499902 Rh\n0.749951 0.749951 0.500098 Rh\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Rh"
],
"chemical_system": "Ce-Rh-Si",
"density": 7.625300934608349,
"density_atomic": 0.053491535784342716,
"volume": 205.64001086728499,
"volume_molar": 11.258119012097454,
"formula_full": "Ce3 Si4 Rh4",
"formula_reduced": "Ce3(SiRh)4",
"formula_anonymous": "A3B4C4",
"energy": -80.13597373,
"energy_per_atom": -7.285088520909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.13597373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5105443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.234000Z",
"spacegroup": 71
},
{
"id": "mp-562300",
"created_at": "2022-09-04T14:43:03.236969Z",
"structure_string": "Co6 B2 P2 O14\n1.0\n0.002632 0.007448 -4.948699\n-4.276580 -6.440807 2.459338\n-4.268008 6.428488 2.438816\nCo B P O\n6 2 2 14\ndirect\n0.201950 0.344819 0.848333 Co\n0.203479 0.849182 0.345951 Co\n0.572448 0.064271 0.786075 Co\n0.519328 0.301547 0.520715 Co\n0.515258 0.522167 0.300992 Co\n0.572348 0.785147 0.063751 Co\n0.870309 0.049214 0.482179 B\n0.870137 0.482394 0.050292 B\n0.221602 0.059420 0.059621 P\n0.210313 0.602787 0.602277 P\n0.431877 0.239588 0.240575 O\n0.422515 0.979720 0.979083 O\n0.255357 0.457389 0.456621 O\n0.857835 0.550958 0.550506 O\n0.015422 0.107182 0.909765 O\n0.014779 0.908775 0.106958 O\n0.365576 0.798842 0.597919 O\n0.363849 0.597621 0.798299 O\n0.820427 0.182635 0.603064 O\n0.821716 0.603377 0.184627 O\n0.619143 0.894064 0.335770 O\n0.619670 0.337478 0.893716 O\n0.174095 0.514426 0.072289 O\n0.174669 0.071896 0.515521 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Co",
"B",
"P",
"O"
],
"chemical_system": "B-Co-O-P",
"density": 4.036291978104264,
"density_atomic": 0.0882344036794299,
"volume": 272.0027449519118,
"volume_molar": 6.8251617383616345,
"formula_full": "Co6 B2 P2 O14",
"formula_reduced": "Co3BPO7",
"formula_anonymous": "ABC3D7",
"energy": -185.90624471,
"energy_per_atom": -7.746093529583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.46024471,
"band_gap": 0.0033000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.270000Z",
"spacegroup": 8
}
]
}