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=volume_molar&page=11503",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=11501",
"results": [
{
"id": "mp-1111328",
"created_at": "2022-09-04T14:44:09.791182Z",
"structure_string": "K3 Tl1 Cl6\n1.0\n0.000000 5.573931 5.573931\n5.573931 0.000000 5.573931\n5.573931 5.573931 0.000000\nK Tl Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tl\n0.765916 0.234084 0.234084 Cl\n0.234084 0.234084 0.765916 Cl\n0.234084 0.765916 0.765916 Cl\n0.234084 0.765916 0.234084 Cl\n0.765916 0.234084 0.765916 Cl\n0.765916 0.765916 0.234084 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Tl",
"Cl"
],
"chemical_system": "Cl-K-Tl",
"density": 2.562109568088788,
"density_atomic": 0.028872556479453918,
"volume": 346.3496558441622,
"volume_molar": 20.857663796711016,
"formula_full": "K3 Tl1 Cl6",
"formula_reduced": "K3TlCl6",
"formula_anonymous": "AB3C6",
"energy": -34.48142846,
"energy_per_atom": -3.4481428459999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.79742846,
"band_gap": 2.1932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.978000Z",
"spacegroup": 225
},
{
"id": "mp-1209718",
"created_at": "2022-09-04T14:41:07.952136Z",
"structure_string": "Rb8 Pb4 Cl20\n1.0\n-0.018075 -9.020650 0.013511\n-9.882310 -0.019901 0.082672\n0.049088 0.018552 -12.433335\nRb Pb Cl\n8 4 20\ndirect\n0.936861 0.027577 0.670447 Rb\n0.063139 0.972423 0.329553 Rb\n0.437343 0.972581 0.830079 Rb\n0.562657 0.027419 0.169921 Rb\n0.922813 0.757672 0.997026 Rb\n0.077187 0.242328 0.002974 Rb\n0.422709 0.243045 0.502911 Rb\n0.577291 0.756955 0.497089 Rb\n0.084612 0.520571 0.678097 Pb\n0.915389 0.479429 0.321903 Pb\n0.584548 0.479517 0.821940 Pb\n0.415452 0.520483 0.178060 Pb\n0.876481 0.464090 0.864529 Cl\n0.123519 0.535910 0.135471 Cl\n0.376386 0.535924 0.635496 Cl\n0.623614 0.464076 0.364504 Cl\n0.134405 0.743389 0.790683 Cl\n0.865595 0.256611 0.209317 Cl\n0.634315 0.256831 0.709130 Cl\n0.365685 0.743169 0.290870 Cl\n0.675235 0.730913 0.752364 Cl\n0.324765 0.269087 0.247636 Cl\n0.175372 0.268964 0.747619 Cl\n0.824628 0.731036 0.252381 Cl\n0.537454 0.671213 0.012448 Cl\n0.462546 0.328787 0.987552 Cl\n0.037493 0.328693 0.487574 Cl\n0.962507 0.671307 0.512426 Cl\n0.286040 0.962690 0.574063 Cl\n0.713960 0.037310 0.425937 Cl\n0.785836 0.036879 0.926081 Cl\n0.214164 0.963121 0.073919 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 3.328499864761926,
"density_atomic": 0.028872413479084178,
"volume": 1108.3243880246282,
"volume_molar": 20.857767101328655,
"formula_full": "Rb8 Pb4 Cl20",
"formula_reduced": "Rb2PbCl5",
"formula_anonymous": "AB2C5",
"energy": -114.18765043,
"energy_per_atom": -3.5683640759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.90765043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9983021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.280000Z",
"spacegroup": 14
},
{
"id": "mp-1223111",
"created_at": "2022-09-04T14:46:29.577530Z",
"structure_string": "La8 Bi4 Pb2\n1.0\n-4.943729 4.943729 4.959986\n4.943729 -4.943729 4.959986\n4.943729 4.943729 -4.959986\nLa Bi Pb\n8 4 2\ndirect\n0.980644 0.374117 0.250713 La\n0.123404 0.729931 0.749287 La\n0.626596 0.875883 0.106527 La\n0.769356 0.520069 0.893473 La\n0.124117 0.230644 0.750713 La\n0.479931 0.373404 0.249287 La\n0.625883 0.876596 0.606527 La\n0.270069 0.019356 0.393473 La\n0.375000 0.500537 0.625537 Bi\n0.875000 0.749463 0.374463 Bi\n0.499463 0.125000 0.874463 Bi\n0.250537 0.625000 0.125537 Bi\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Bi",
"Pb"
],
"chemical_system": "Bi-La-Pb",
"density": 8.087221036779887,
"density_atomic": 0.028872093906633596,
"volume": 484.89728681518966,
"volume_molar": 20.857997966736885,
"formula_full": "La8 Bi4 Pb2",
"formula_reduced": "La4Bi2Pb",
"formula_anonymous": "AB2C4",
"energy": -73.94113463,
"energy_per_atom": -5.281509616428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.94113463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.215027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.422000Z",
"spacegroup": 122
},
{
"id": "mp-1226783",
"created_at": "2022-09-04T14:45:17.322329Z",
"structure_string": "Cd4 Te3 Se1\n1.0\n4.615237 0.000000 0.000000\n0.000000 6.481166 0.000000\n0.000000 0.000000 9.263386\nCd Te Se\n4 3 1\ndirect\n0.000000 0.020497 0.000000 Cd\n0.500000 0.491490 0.762055 Cd\n0.000000 0.995011 0.500000 Cd\n0.500000 0.491490 0.237945 Cd\n0.000000 0.750236 0.756416 Te\n0.500000 0.253141 0.500000 Te\n0.000000 0.750236 0.243584 Te\n0.500000 0.247898 0.000000 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Te",
"Se"
],
"chemical_system": "Cd-Se-Te",
"density": 5.4618920678809655,
"density_atomic": 0.028871747642163974,
"volume": 277.0874870185167,
"volume_molar": 20.858248120752254,
"formula_full": "Cd4 Te3 Se1",
"formula_reduced": "Cd4Te3Se",
"formula_anonymous": "AB3C4",
"energy": -22.27388488,
"energy_per_atom": -2.78423561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.53588488,
"band_gap": 0.6374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.114000Z",
"spacegroup": 25
},
{
"id": "mp-1186078",
"created_at": "2022-09-04T14:45:58.705839Z",
"structure_string": "Na6 Pm2\n1.0\n3.715596 -6.435602 0.000000\n3.715596 6.435602 0.000000\n0.000000 0.000000 5.794104\nNa Pm\n6 2\ndirect\n0.675488 0.837744 0.250000 Na\n0.162256 0.324512 0.250000 Na\n0.837744 0.162256 0.750000 Na\n0.324512 0.162256 0.750000 Na\n0.837744 0.675488 0.750000 Na\n0.162256 0.837744 0.250000 Na\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Pm"
],
"chemical_system": "Na-Pm",
"density": 2.5644641275239066,
"density_atomic": 0.028870615344149766,
"volume": 277.09835431758785,
"volume_molar": 20.85906617581085,
"formula_full": "Na6 Pm2",
"formula_reduced": "Na3Pm",
"formula_anonymous": "AB3",
"energy": -14.7999688,
"energy_per_atom": -1.8499961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.7999688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2153411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.185000Z",
"spacegroup": 194
},
{
"id": "mp-23187",
"created_at": "2022-09-04T14:43:34.018919Z",
"structure_string": "La8 Bi6\n1.0\n-4.949256 4.949256 4.949256\n4.949256 -4.949256 4.949256\n4.949256 4.949256 -4.949256\nLa Bi\n8 6\ndirect\n0.146798 0.500000 0.000000 La\n0.353202 0.353202 0.353202 La\n0.646798 0.500000 0.000000 La\n0.500000 0.000000 0.646798 La\n0.500000 0.000000 0.146798 La\n0.000000 0.646798 0.500000 La\n0.853202 0.853202 0.853202 La\n0.000000 0.146798 0.500000 La\n0.250000 0.125000 0.875000 Bi\n0.125000 0.875000 0.250000 Bi\n0.750000 0.375000 0.625000 Bi\n0.875000 0.250000 0.125000 Bi\n0.625000 0.750000 0.375000 Bi\n0.375000 0.625000 0.750000 Bi\n",
"nsites": 14,
"nelements": 2,
"elements": [
"La",
"Bi"
],
"chemical_system": "Bi-La",
"density": 8.098855738108531,
"density_atomic": 0.02887010009366655,
"volume": 484.93077455839114,
"volume_molar": 20.85943845176042,
"formula_full": "La8 Bi6",
"formula_reduced": "La4Bi3",
"formula_anonymous": "A3B4",
"energy": -75.64336009,
"energy_per_atom": -5.403097149285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.64336009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.558869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.458000Z",
"spacegroup": 220
},
{
"id": "mp-1223136",
"created_at": "2022-09-04T14:40:42.105543Z",
"structure_string": "La8 Bi3 Pb3\n1.0\n4.946737 7.003909 0.000000\n-4.946737 7.003909 0.000000\n0.000000 6.960281 6.998321\nLa Bi Pb\n8 3 3\ndirect\n0.353978 0.998627 0.251722 La\n0.143845 0.501066 0.106342 La\n0.498934 0.856155 0.893658 La\n0.001373 0.646022 0.748278 La\n0.645579 0.500658 0.604706 La\n0.855949 0.999660 0.251503 La\n0.499342 0.354421 0.395294 La\n0.000340 0.144051 0.748497 La\n0.250024 0.250121 0.875268 Bi\n0.749879 0.749976 0.124732 Bi\n0.625996 0.374004 0.000000 Bi\n0.874148 0.125852 0.500000 Pb\n0.125661 0.625047 0.374742 Pb\n0.374953 0.874339 0.625258 Pb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Bi",
"Pb"
],
"chemical_system": "Bi-La-Pb",
"density": 8.080502256244179,
"density_atomic": 0.028869872457184906,
"volume": 484.93459819618255,
"volume_molar": 20.85960292665324,
"formula_full": "La8 Bi3 Pb3",
"formula_reduced": "La8(BiPb)3",
"formula_anonymous": "A3B3C8",
"energy": -73.08331846,
"energy_per_atom": -5.220237032857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.08331846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4196313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.332000Z",
"spacegroup": 5
},
{
"id": "mp-1111136",
"created_at": "2022-09-04T14:40:30.084909Z",
"structure_string": "K2 Rb1 Au1 Cl6\n1.0\n0.000000 5.574106 5.574106\n5.574106 0.000000 5.574106\n5.574106 5.574106 0.000000\nK Rb Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.774798 0.225202 0.225202 Cl\n0.225202 0.225202 0.774798 Cl\n0.225202 0.774798 0.774798 Cl\n0.225202 0.774798 0.225202 Cl\n0.774798 0.225202 0.774798 Cl\n0.774798 0.774798 0.225202 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-K-Rb",
"density": 2.748605859800439,
"density_atomic": 0.02886983718845626,
"volume": 346.38227901051505,
"volume_molar": 20.859628409709153,
"formula_full": "K2 Rb1 Au1 Cl6",
"formula_reduced": "K2RbAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.59480222,
"energy_per_atom": -3.2594802219999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.91080222,
"band_gap": 0.1648,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.451000Z",
"spacegroup": 225
},
{
"id": "mp-1222990",
"created_at": "2022-09-04T14:48:08.628390Z",
"structure_string": "La4 Mg1\n1.0\n-2.694409 -1.906910 1.906910\n-2.694409 1.906910 -1.906910\n2.694409 -8.427043 -8.427043\nLa Mg\n4 1\ndirect\n0.588415 0.588415 0.176830 La\n0.193867 0.193867 0.387734 La\n0.806133 0.806133 0.612266 La\n0.411585 0.411585 0.823170 La\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 5,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.560238474124801,
"density_atomic": 0.028869621254595676,
"volume": 173.19243490955267,
"volume_molar": 20.85978443184928,
"formula_full": "La4 Mg1",
"formula_reduced": "La4Mg",
"formula_anonymous": "AB4",
"energy": -21.4623251,
"energy_per_atom": -4.29246502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.4623251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.914000Z",
"spacegroup": 139
},
{
"id": "mp-27709",
"created_at": "2022-09-04T14:42:21.490049Z",
"structure_string": "Bi48 Br56\n1.0\n9.194298 0.000000 0.000000\n0.000000 16.017282 0.000000\n0.000000 0.000000 24.462217\nBi Br\n48 56\ndirect\n0.821353 0.834477 0.805120 Bi\n0.821353 0.165523 0.194880 Bi\n0.678647 0.334477 0.694880 Bi\n0.678647 0.665523 0.305120 Bi\n0.178647 0.165523 0.194880 Bi\n0.178647 0.834477 0.805120 Bi\n0.321353 0.665523 0.305120 Bi\n0.321353 0.334477 0.694880 Bi\n0.816657 0.781900 0.950448 Bi\n0.816657 0.218100 0.049552 Bi\n0.683343 0.281900 0.549552 Bi\n0.683343 0.718100 0.450448 Bi\n0.183343 0.218100 0.049552 Bi\n0.183343 0.781900 0.950448 Bi\n0.316657 0.718100 0.450448 Bi\n0.316657 0.281900 0.549552 Bi\n0.744582 0.656354 0.851564 Bi\n0.744582 0.343646 0.148436 Bi\n0.755418 0.156354 0.648436 Bi\n0.755418 0.843646 0.351564 Bi\n0.255418 0.343646 0.148436 Bi\n0.255418 0.656354 0.851564 Bi\n0.244582 0.843646 0.351564 Bi\n0.244582 0.156354 0.648436 Bi\n0.000000 0.614509 0.932788 Bi\n0.000000 0.385491 0.067212 Bi\n0.500000 0.114509 0.567212 Bi\n0.500000 0.885491 0.432788 Bi\n0.000000 0.925605 0.898602 Bi\n0.000000 0.074395 0.101398 Bi\n0.500000 0.425605 0.601398 Bi\n0.500000 0.574395 0.398602 Bi\n0.000000 0.672123 0.766944 Bi\n0.000000 0.327877 0.233056 Bi\n0.500000 0.172123 0.733056 Bi\n0.500000 0.827877 0.266944 Bi\n0.000000 0.903691 0.599222 Bi\n0.000000 0.096309 0.400778 Bi\n0.500000 0.403691 0.900778 Bi\n0.500000 0.596309 0.099222 Bi\n0.000000 0.321672 0.855662 Bi\n0.000000 0.678328 0.144338 Bi\n0.500000 0.821672 0.644338 Bi\n0.500000 0.178328 0.355662 Bi\n0.000000 0.544315 0.587649 Bi\n0.000000 0.455685 0.412351 Bi\n0.500000 0.044315 0.912351 Bi\n0.500000 0.955685 0.087649 Bi\n0.808896 0.791663 0.669308 Br\n0.808896 0.208337 0.330692 Br\n0.691104 0.291663 0.830692 Br\n0.691104 0.708337 0.169308 Br\n0.191104 0.208337 0.330692 Br\n0.191104 0.791663 0.669308 Br\n0.308896 0.708337 0.169308 Br\n0.308896 0.291663 0.830692 Br\n0.777134 0.554210 0.664107 Br\n0.777134 0.445790 0.335893 Br\n0.722866 0.054210 0.835893 Br\n0.722866 0.945790 0.164107 Br\n0.222866 0.445790 0.335893 Br\n0.222866 0.554210 0.664107 Br\n0.277134 0.945790 0.164107 Br\n0.277134 0.054210 0.835893 Br\n0.693309 0.919436 0.560484 Br\n0.693309 0.080564 0.439516 Br\n0.806691 0.419436 0.939516 Br\n0.806691 0.580564 0.060484 Br\n0.306691 0.080564 0.439516 Br\n0.306691 0.919436 0.560484 Br\n0.193309 0.580564 0.060484 Br\n0.193309 0.419436 0.939516 Br\n0.723822 0.000000 0.000000 Br\n0.776178 0.500000 0.500000 Br\n0.276178 0.000000 0.000000 Br\n0.223822 0.500000 0.500000 Br\n0.000000 0.078044 0.556367 Br\n0.000000 0.921956 0.443633 Br\n0.500000 0.578044 0.943633 Br\n0.500000 0.421956 0.056367 Br\n0.000000 0.367974 0.608564 Br\n0.000000 0.632026 0.391436 Br\n0.500000 0.867974 0.891436 Br\n0.500000 0.132026 0.108564 Br\n0.000000 0.223330 0.755539 Br\n0.000000 0.776670 0.244461 Br\n0.500000 0.723330 0.744461 Br\n0.500000 0.276670 0.255539 Br\n0.000000 0.180401 0.939193 Br\n0.000000 0.819599 0.060807 Br\n0.500000 0.680401 0.560807 Br\n0.500000 0.319599 0.439193 Br\n0.000000 0.994463 0.696004 Br\n0.000000 0.005537 0.303996 Br\n0.500000 0.494463 0.803996 Br\n0.500000 0.505537 0.196004 Br\n0.000000 0.719103 0.540230 Br\n0.000000 0.280897 0.459770 Br\n0.500000 0.219103 0.959770 Br\n0.500000 0.780897 0.040230 Br\n0.000000 0.460690 0.789046 Br\n0.000000 0.539310 0.210954 Br\n0.500000 0.960690 0.710954 Br\n0.500000 0.039310 0.289046 Br\n",
"nsites": 104,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 6.686272523317538,
"density_atomic": 0.028868892767088487,
"volume": 3602.4935503783336,
"volume_molar": 20.8603108147793,
"formula_full": "Bi48 Br56",
"formula_reduced": "Bi6Br7",
"formula_anonymous": "A6B7",
"energy": -359.80652058,
"energy_per_atom": -3.4596780825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.90252058,
"band_gap": 1.3885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0779872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.797000Z",
"spacegroup": 58
},
{
"id": "mp-1195306",
"created_at": "2022-09-04T14:40:53.768527Z",
"structure_string": "K28 Fe16 Te32\n1.0\n8.796618 0.000000 0.000000\n0.000000 17.234964 0.000000\n0.000000 0.000000 17.364415\nK Fe Te\n28 16 32\ndirect\n0.756708 0.510842 0.009807 K\n0.743292 0.010842 0.490193 K\n0.743292 0.489158 0.509807 K\n0.756708 0.989158 0.990193 K\n0.243292 0.489158 0.990193 K\n0.256708 0.989158 0.509807 K\n0.256708 0.510842 0.490193 K\n0.243292 0.010842 0.009807 K\n0.819356 0.749605 0.241327 K\n0.680644 0.249605 0.258673 K\n0.680644 0.250395 0.741327 K\n0.819356 0.750395 0.758673 K\n0.180644 0.250395 0.758673 K\n0.319356 0.750395 0.741327 K\n0.319356 0.749605 0.258673 K\n0.180644 0.249605 0.241327 K\n0.796227 0.500812 0.266207 K\n0.703773 0.000812 0.233793 K\n0.703773 0.499188 0.766207 K\n0.796227 0.999188 0.733793 K\n0.203773 0.499188 0.733793 K\n0.296227 0.999188 0.766207 K\n0.296227 0.500812 0.233793 K\n0.203773 0.000812 0.266207 K\n0.779022 0.750000 0.000000 K\n0.720978 0.250000 0.500000 K\n0.220978 0.250000 0.000000 K\n0.279022 0.750000 0.500000 K\n0.884135 0.700245 0.445700 Fe\n0.615865 0.200245 0.054300 Fe\n0.615865 0.299755 0.945700 Fe\n0.884135 0.799755 0.554300 Fe\n0.115865 0.299755 0.554300 Fe\n0.384135 0.799755 0.945700 Fe\n0.384135 0.700245 0.054300 Fe\n0.115865 0.200245 0.445700 Fe\n0.674989 0.804625 0.449692 Fe\n0.825011 0.304625 0.050308 Fe\n0.825011 0.195375 0.949692 Fe\n0.674989 0.695375 0.550308 Fe\n0.325011 0.195375 0.550308 Fe\n0.174989 0.695375 0.949692 Fe\n0.174989 0.804625 0.050308 Fe\n0.325011 0.304625 0.449692 Fe\n0.606595 0.662723 0.406421 Te\n0.893405 0.162723 0.093579 Te\n0.893405 0.337277 0.906421 Te\n0.606595 0.837277 0.593579 Te\n0.393405 0.337277 0.593579 Te\n0.106595 0.837277 0.906421 Te\n0.106595 0.662723 0.093579 Te\n0.393405 0.162723 0.406421 Te\n0.953858 0.845681 0.414225 Te\n0.546142 0.345681 0.085775 Te\n0.546142 0.154319 0.914225 Te\n0.953858 0.654319 0.585775 Te\n0.046142 0.154319 0.585775 Te\n0.453858 0.654319 0.914225 Te\n0.453858 0.845681 0.085775 Te\n0.046142 0.345681 0.414225 Te\n0.564583 0.623860 0.144401 Te\n0.935417 0.123860 0.355599 Te\n0.935417 0.376140 0.644401 Te\n0.564583 0.876140 0.855599 Te\n0.435417 0.376140 0.855599 Te\n0.064583 0.876140 0.644401 Te\n0.064583 0.623860 0.355599 Te\n0.435417 0.123860 0.144401 Te\n0.992221 0.892970 0.128368 Te\n0.507779 0.392970 0.371632 Te\n0.507779 0.107030 0.628368 Te\n0.992221 0.607030 0.871632 Te\n0.007779 0.107030 0.871632 Te\n0.492221 0.607030 0.628368 Te\n0.492221 0.892970 0.371632 Te\n0.007779 0.392970 0.128368 Te\n",
"nsites": 76,
"nelements": 3,
"elements": [
"K",
"Fe",
"Te"
],
"chemical_system": "Fe-K-Te",
"density": 3.829630316476626,
"density_atomic": 0.0288687063005379,
"volume": 2632.608444895361,
"volume_molar": 20.860445554111276,
"formula_full": "K28 Fe16 Te32",
"formula_reduced": "K7(FeTe2)4",
"formula_anonymous": "A4B7C8",
"energy": -328.43941110000003,
"energy_per_atom": -4.321571198684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.9354111,
"band_gap": 0.0600999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0647599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.702000Z",
"spacegroup": 60
},
{
"id": "mp-1209546",
"created_at": "2022-09-04T14:47:58.949868Z",
"structure_string": "Rb12 Sm4 Cl24\n1.0\n4.043764 13.218612 0.000000\n-4.043764 13.218612 0.000000\n0.000000 2.140421 12.960844\nRb Sm Cl\n12 4 24\ndirect\n0.301339 0.797974 0.066200 Rb\n0.698661 0.202026 0.933800 Rb\n0.202026 0.698661 0.433800 Rb\n0.797974 0.301339 0.566200 Rb\n0.465149 0.842784 0.356677 Rb\n0.534851 0.157216 0.643323 Rb\n0.157216 0.534851 0.143323 Rb\n0.842784 0.465149 0.856677 Rb\n0.650246 0.025463 0.300329 Rb\n0.349754 0.974537 0.699671 Rb\n0.974537 0.349754 0.199671 Rb\n0.025463 0.650246 0.800329 Rb\n0.783725 0.216275 0.250000 Sm\n0.216275 0.783725 0.750000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.623424 0.718661 0.080658 Cl\n0.376576 0.281339 0.919342 Cl\n0.281339 0.376576 0.419342 Cl\n0.718661 0.623424 0.580658 Cl\n0.494517 0.385735 0.176450 Cl\n0.505483 0.614265 0.823550 Cl\n0.614265 0.505483 0.323550 Cl\n0.385735 0.494517 0.676450 Cl\n0.788250 0.860279 0.033014 Cl\n0.211750 0.139721 0.966986 Cl\n0.139721 0.211750 0.466986 Cl\n0.860279 0.788250 0.533014 Cl\n0.905601 0.973426 0.699350 Cl\n0.094399 0.026574 0.300650 Cl\n0.026574 0.094399 0.800650 Cl\n0.973426 0.905601 0.199350 Cl\n0.717185 0.166202 0.437164 Cl\n0.282815 0.833798 0.562836 Cl\n0.833798 0.282815 0.062836 Cl\n0.166202 0.717185 0.937164 Cl\n0.357093 0.144261 0.188258 Cl\n0.642907 0.855739 0.811742 Cl\n0.855739 0.642907 0.311742 Cl\n0.144261 0.357093 0.688258 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Sm",
"Cl"
],
"chemical_system": "Cl-Rb-Sm",
"density": 2.9696305626663797,
"density_atomic": 0.02886855563339772,
"volume": 1385.590623513025,
"volume_molar": 20.86055442632901,
"formula_full": "Rb12 Sm4 Cl24",
"formula_reduced": "Rb3SmCl6",
"formula_anonymous": "AB3C6",
"energy": -174.45287186999997,
"energy_per_atom": -4.3613217967499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.71687187,
"band_gap": 4.9466,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.892000Z",
"spacegroup": 15
}
]
}