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=1716",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=1714",
"results": [
{
"id": "mp-8919",
"created_at": "2022-09-04T14:48:21.780430Z",
"structure_string": "Er4 P4 Pd4\n1.0\n3.985529 0.000000 0.000000\n0.000000 6.883499 0.000000\n0.000000 0.000000 7.745326\nEr P Pd\n4 4 4\ndirect\n0.250000 0.031397 0.187233 Er\n0.750000 0.968603 0.812767 Er\n0.250000 0.531397 0.312767 Er\n0.750000 0.468603 0.687233 Er\n0.250000 0.749169 0.623265 P\n0.750000 0.250831 0.376735 P\n0.250000 0.249169 0.876735 P\n0.750000 0.750831 0.123265 P\n0.750000 0.352557 0.061131 Pd\n0.250000 0.647443 0.938869 Pd\n0.750000 0.852557 0.438869 Pd\n0.250000 0.147443 0.561131 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"P",
"Pd"
],
"chemical_system": "Er-P-Pd",
"density": 9.523120496552709,
"density_atomic": 0.05647370968968955,
"volume": 212.48825455131822,
"volume_molar": 10.663618156289576,
"formula_full": "Er4 P4 Pd4",
"formula_reduced": "ErPPd",
"formula_anonymous": "ABC",
"energy": -75.93075258,
"energy_per_atom": -6.327562715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.93075258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.233000Z",
"spacegroup": 62
},
{
"id": "mp-554597",
"created_at": "2022-09-04T14:48:21.694890Z",
"structure_string": "La16 W8 O48\n1.0\n7.560265 0.000000 0.000000\n0.000000 10.535874 0.000000\n0.000000 0.000000 12.899184\nLa W O\n16 8 48\ndirect\n0.262421 0.553146 0.634435 La\n0.262299 0.044115 0.825471 La\n0.568228 0.584152 0.416323 La\n0.068228 0.915848 0.583677 La\n0.519590 0.724737 0.915353 La\n0.237701 0.955885 0.325471 La\n0.980410 0.275263 0.415353 La\n0.480410 0.224737 0.584647 La\n0.762299 0.455885 0.174529 La\n0.237579 0.446854 0.134435 La\n0.431772 0.084152 0.083677 La\n0.737579 0.053146 0.865565 La\n0.762421 0.946854 0.365565 La\n0.019590 0.775263 0.084647 La\n0.737701 0.544115 0.674529 La\n0.931772 0.415848 0.916323 La\n0.943137 0.771901 0.816791 W\n0.035406 0.621616 0.370315 W\n0.535406 0.878384 0.629685 W\n0.964594 0.121616 0.129685 W\n0.056863 0.271901 0.683209 W\n0.556863 0.228099 0.316791 W\n0.464594 0.378384 0.870315 W\n0.443137 0.728099 0.183209 W\n0.748280 0.090889 0.053109 O\n0.477437 0.555427 0.231065 O\n0.448977 0.545814 0.794996 O\n0.319274 0.853166 0.705654 O\n0.003204 0.706542 0.681518 O\n0.850666 0.253387 0.610306 O\n0.996796 0.206542 0.818482 O\n0.321381 0.884178 0.148893 O\n0.972131 0.298696 0.082359 O\n0.971268 0.556806 0.071652 O\n0.977437 0.944573 0.768935 O\n0.503204 0.793458 0.318482 O\n0.350666 0.246613 0.389694 O\n0.471268 0.943194 0.928348 O\n0.251720 0.590889 0.446891 O\n0.398286 0.945396 0.516464 O\n0.680726 0.353166 0.794346 O\n0.551023 0.045814 0.705004 O\n0.323919 0.656159 0.062771 O\n0.676081 0.156159 0.437229 O\n0.898286 0.554604 0.483536 O\n0.323430 0.305146 0.749226 O\n0.051023 0.454186 0.294996 O\n0.028732 0.056806 0.428348 O\n0.178619 0.115822 0.648893 O\n0.176081 0.343841 0.562771 O\n0.176570 0.694854 0.249226 O\n0.751720 0.909111 0.553109 O\n0.601714 0.445396 0.983536 O\n0.149334 0.753387 0.889694 O\n0.948977 0.954186 0.205004 O\n0.496796 0.293458 0.181518 O\n0.821381 0.615822 0.851107 O\n0.527869 0.701304 0.582359 O\n0.472131 0.201304 0.917641 O\n0.819274 0.646834 0.294346 O\n0.180726 0.146834 0.205654 O\n0.101714 0.054604 0.016464 O\n0.649334 0.746613 0.110306 O\n0.248280 0.409111 0.946891 O\n0.022563 0.444573 0.731065 O\n0.676570 0.805146 0.750774 O\n0.823430 0.194854 0.250774 O\n0.528732 0.443194 0.571652 O\n0.522563 0.055427 0.268935 O\n0.027869 0.798696 0.417641 O\n0.823919 0.843841 0.937229 O\n0.678619 0.384178 0.351107 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"La",
"W",
"O"
],
"chemical_system": "La-O-W",
"density": 7.209894251353039,
"density_atomic": 0.07007492989248501,
"volume": 1027.4715951977205,
"volume_molar": 8.593859129420018,
"formula_full": "La16 W8 O48",
"formula_reduced": "La2WO6",
"formula_anonymous": "AB2C6",
"energy": -655.78175624,
"energy_per_atom": -9.108079947777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.30175624,
"band_gap": 3.4428,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.127000Z",
"spacegroup": 19
},
{
"id": "mp-6076",
"created_at": "2022-09-04T14:48:12.749814Z",
"structure_string": "Ca4 La1 B3 O10\n1.0\n8.114966 4.105378 0.000000\n-8.114966 4.105378 0.000000\n0.000000 0.722988 3.583346\nCa La B O\n4 1 3 10\ndirect\n0.903129 0.540973 0.670735 Ca\n0.540973 0.903129 0.670735 Ca\n0.235559 0.463986 0.333821 Ca\n0.463986 0.235559 0.333821 Ca\n0.995597 0.995597 0.001034 La\n0.842458 0.234770 0.088890 B\n0.234770 0.842458 0.088890 B\n0.610083 0.610083 0.709785 B\n0.757516 0.299881 0.273004 O\n0.044967 0.748480 0.096162 O\n0.299881 0.757516 0.273004 O\n0.361304 0.022458 0.891507 O\n0.022458 0.361304 0.891507 O\n0.173686 0.173686 0.417888 O\n0.599829 0.450861 0.757093 O\n0.450861 0.599829 0.757093 O\n0.783166 0.783166 0.614467 O\n0.748480 0.044967 0.096162 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"La",
"B",
"O"
],
"chemical_system": "B-Ca-La-O",
"density": 3.419335068896059,
"density_atomic": 0.07539002884686642,
"volume": 238.7583646713005,
"volume_molar": 7.987980442655461,
"formula_full": "Ca4 La1 B3 O10",
"formula_reduced": "Ca4LaB3O10",
"formula_anonymous": "AB3C4D10",
"energy": -143.30124494,
"energy_per_atom": -7.961180274444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.43124494,
"band_gap": 4.3032,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.756000Z",
"spacegroup": 8
},
{
"id": "mp-770887",
"created_at": "2022-09-04T14:48:12.757764Z",
"structure_string": "Be4 Cr4 O16\n1.0\n8.328748 0.000000 0.000000\n0.000000 4.911029 0.000000\n0.000000 3.844937 7.657155\nBe Cr O\n4 4 16\ndirect\n0.896238 0.904529 0.752920 Be\n0.396238 0.095471 0.747080 Be\n0.603762 0.904529 0.252920 Be\n0.103762 0.095471 0.247080 Be\n0.698481 0.297199 0.855729 Cr\n0.198481 0.702801 0.644271 Cr\n0.801519 0.297199 0.355729 Cr\n0.301519 0.702801 0.144271 Cr\n0.390411 0.829047 0.950870 O\n0.858203 0.084104 0.870948 O\n0.069325 0.731081 0.785903 O\n0.753961 0.658119 0.786868 O\n0.253961 0.341881 0.713132 O\n0.569325 0.268919 0.714097 O\n0.358203 0.915896 0.629052 O\n0.109589 0.829047 0.450870 O\n0.890411 0.170953 0.549130 O\n0.641797 0.084104 0.370948 O\n0.430675 0.731081 0.285903 O\n0.746039 0.658119 0.286868 O\n0.246039 0.341881 0.213132 O\n0.930675 0.268919 0.214097 O\n0.141797 0.915896 0.129052 O\n0.609589 0.170953 0.049130 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Be",
"Cr",
"O"
],
"chemical_system": "Be-Cr-O",
"density": 2.6510619620747358,
"density_atomic": 0.07662872202099912,
"volume": 313.1984896397347,
"volume_molar": 7.85885579345785,
"formula_full": "Be4 Cr4 O16",
"formula_reduced": "BeCrO4",
"formula_anonymous": "ABC4",
"energy": -182.18717223,
"energy_per_atom": -7.5911321762499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.19917223,
"band_gap": 2.1141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.690000Z",
"spacegroup": 14
},
{
"id": "mp-1173100",
"created_at": "2022-09-04T14:48:12.760172Z",
"structure_string": "Sm2 Zr8 O19\n1.0\n3.663312 0.000000 0.000000\n0.000000 3.663312 0.000000\n0.000000 0.000000 25.940736\nSm Zr O\n2 8 19\ndirect\n0.000000 0.500000 0.942450 Sm\n0.500000 0.000000 0.057550 Sm\n0.000000 0.500000 0.155365 Zr\n0.500000 0.000000 0.253678 Zr\n0.000000 0.500000 0.352432 Zr\n0.500000 0.000000 0.450858 Zr\n0.000000 0.500000 0.549142 Zr\n0.500000 0.000000 0.647568 Zr\n0.000000 0.500000 0.746322 Zr\n0.500000 0.000000 0.844635 Zr\n0.000000 0.000000 0.399030 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.600970 O\n0.500000 0.500000 0.692965 O\n0.000000 0.000000 0.800897 O\n0.500000 0.500000 0.888028 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.111972 O\n0.000000 0.000000 0.199103 O\n0.000000 0.000000 0.100704 O\n0.500000 0.500000 0.209649 O\n0.500000 0.500000 0.307035 O\n0.000000 0.000000 0.298731 O\n0.500000 0.500000 0.403821 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.596179 O\n0.000000 0.000000 0.701269 O\n0.500000 0.500000 0.790351 O\n0.000000 0.000000 0.899296 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"O"
],
"chemical_system": "O-Sm-Zr",
"density": 6.365576764163387,
"density_atomic": 0.08330438966180446,
"volume": 348.120910767523,
"volume_molar": 7.229079745315253,
"formula_full": "Sm2 Zr8 O19",
"formula_reduced": "Sm2Zr8O19",
"formula_anonymous": "A2B8C19",
"energy": -279.60065965,
"energy_per_atom": -9.641402056896553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.54765965,
"band_gap": 2.4244,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.081000Z",
"spacegroup": 115
},
{
"id": "mp-1112369",
"created_at": "2022-09-04T14:48:12.760356Z",
"structure_string": "Cs3 Er1 Cl6\n1.0\n0.000000 5.903709 5.903709\n5.903709 0.000000 5.903709\n5.903709 5.903709 0.000000\nCs Er Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Er\n0.778226 0.221774 0.221774 Cl\n0.221774 0.221774 0.778226 Cl\n0.221774 0.778226 0.778226 Cl\n0.221774 0.778226 0.221774 Cl\n0.778226 0.221774 0.778226 Cl\n0.778226 0.778226 0.221774 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Er",
"Cl"
],
"chemical_system": "Cl-Cs-Er",
"density": 3.1420330093029443,
"density_atomic": 0.024299379110687434,
"volume": 411.5331488285545,
"volume_molar": 24.783105496515844,
"formula_full": "Cs3 Er1 Cl6",
"formula_reduced": "Cs3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -43.22394437,
"energy_per_atom": -4.322394437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.53994437,
"band_gap": 4.8108,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.995000Z",
"spacegroup": 225
},
{
"id": "mp-1075269",
"created_at": "2022-09-04T14:48:12.768617Z",
"structure_string": "Mg6 Si8\n1.0\n4.879017 0.000000 0.000000\n1.666384 7.231301 0.000000\n2.271279 0.087729 7.570256\nMg Si\n6 8\ndirect\n0.726594 0.832312 0.592407 Mg\n0.389921 0.655682 0.403335 Mg\n0.585307 0.808170 0.001185 Mg\n0.570339 0.144758 0.232754 Mg\n0.948281 0.378141 0.428869 Mg\n0.100260 0.255272 0.972996 Mg\n0.357406 0.479293 0.118689 Si\n0.092824 0.000182 0.275152 Si\n0.095792 0.552210 0.728430 Si\n0.588546 0.494484 0.809542 Si\n0.933683 0.721126 0.227063 Si\n0.436947 0.274295 0.594765 Si\n0.186411 0.025243 0.564512 Si\n0.734321 0.125271 0.803630 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3035327089789197,
"density_atomic": 0.0524165821343883,
"volume": 267.0910507691266,
"volume_molar": 11.488999310485617,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -50.968154850000005,
"energy_per_atom": -3.640582489285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.53615485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.704000Z",
"spacegroup": 1
},
{
"id": "mp-554847",
"created_at": "2022-09-04T14:48:12.771430Z",
"structure_string": "Sb4 P4 Cl24 O8\n1.0\n12.054930 0.000000 0.000000\n0.000000 8.915936 0.000000\n0.000000 3.664067 10.770858\nSb P Cl O\n4 4 24 8\ndirect\n0.538598 0.190743 0.270480 Sb\n0.961402 0.190743 0.770480 Sb\n0.038598 0.809257 0.229520 Sb\n0.461402 0.809257 0.729520 Sb\n0.594141 0.809928 0.458458 P\n0.094141 0.190072 0.041542 P\n0.405859 0.190072 0.541542 P\n0.905859 0.809928 0.958458 P\n0.706129 0.311701 0.294839 Cl\n0.625901 0.958181 0.714891 Cl\n0.737275 0.717732 0.535063 Cl\n0.293871 0.688299 0.705161 Cl\n0.597557 0.139767 0.089527 Cl\n0.550252 0.565234 0.830172 Cl\n0.949748 0.565234 0.330172 Cl\n0.050252 0.434766 0.669828 Cl\n0.237275 0.282268 0.964937 Cl\n0.262725 0.282268 0.464937 Cl\n0.874099 0.958181 0.214891 Cl\n0.447780 0.315180 0.651596 Cl\n0.374099 0.041819 0.285109 Cl\n0.052220 0.315180 0.151596 Cl\n0.125901 0.041819 0.785109 Cl\n0.902443 0.139767 0.589527 Cl\n0.762725 0.717732 0.035063 Cl\n0.947780 0.684820 0.848404 Cl\n0.552220 0.684820 0.348404 Cl\n0.402443 0.860233 0.910473 Cl\n0.793871 0.311701 0.794839 Cl\n0.206129 0.688299 0.205161 Cl\n0.449748 0.434766 0.169828 Cl\n0.097557 0.860233 0.410473 Cl\n0.497591 0.217446 0.444863 O\n0.618980 0.981327 0.381736 O\n0.997591 0.782554 0.055137 O\n0.502409 0.782554 0.555137 O\n0.881020 0.981327 0.881736 O\n0.118980 0.018673 0.118264 O\n0.002409 0.217446 0.944863 O\n0.381020 0.018673 0.618264 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Sb",
"density": 2.2803959899735777,
"density_atomic": 0.03455238703350033,
"volume": 1157.6624202900346,
"volume_molar": 17.42901511887217,
"formula_full": "Sb4 P4 Cl24 O8",
"formula_reduced": "SbP(Cl3O)2",
"formula_anonymous": "ABC2D6",
"energy": -184.60498069,
"energy_per_atom": -4.61512451725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.37298069000002,
"band_gap": 2.2525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.098000Z",
"spacegroup": 14
},
{
"id": "mp-7167",
"created_at": "2022-09-04T14:48:12.771791Z",
"structure_string": "Sm1 Rh3 C1\n1.0\n4.217311 0.000000 0.000000\n0.000000 4.217311 0.000000\n0.000000 0.000000 4.217311\nSm Rh C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Rh",
"C"
],
"chemical_system": "C-Rh-Sm",
"density": 10.429020366250914,
"density_atomic": 0.06665966370575749,
"volume": 75.00787915868443,
"volume_molar": 9.03416012805336,
"formula_full": "Sm1 Rh3 C1",
"formula_reduced": "SmRh3C",
"formula_anonymous": "ABC3",
"energy": -38.20352413,
"energy_per_atom": -7.6407048259999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.20352413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.311000Z",
"spacegroup": 221
},
{
"id": "mp-504495",
"created_at": "2022-09-04T14:48:11.653252Z",
"structure_string": "Na4 Zn4 Mo4 H4 O20\n1.0\n6.259791 0.000000 0.000000\n0.000000 7.950209 0.000000\n0.000000 0.000000 9.398388\nNa Zn Mo H O\n4 4 4 4 20\ndirect\n0.750000 0.351984 0.693734 Na\n0.250000 0.648016 0.306266 Na\n0.750000 0.851984 0.806266 Na\n0.250000 0.148016 0.193734 Na\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.250000 0.117288 0.835644 Mo\n0.750000 0.882712 0.164356 Mo\n0.250000 0.617288 0.664356 Mo\n0.750000 0.382712 0.335644 Mo\n0.750000 0.755062 0.518362 H\n0.250000 0.244938 0.481638 H\n0.750000 0.255062 0.981638 H\n0.250000 0.744938 0.018362 H\n0.015418 0.105734 0.725437 O\n0.515418 0.894266 0.274563 O\n0.484582 0.605734 0.774563 O\n0.984582 0.394266 0.225437 O\n0.984582 0.894266 0.274563 O\n0.484582 0.105734 0.725437 O\n0.515418 0.394266 0.225437 O\n0.015418 0.605734 0.774563 O\n0.250000 0.447228 0.541554 O\n0.750000 0.552772 0.458446 O\n0.250000 0.947228 0.958446 O\n0.750000 0.052772 0.041554 O\n0.750000 0.869286 0.560829 O\n0.250000 0.130714 0.439171 O\n0.750000 0.369286 0.939171 O\n0.250000 0.630714 0.060829 O\n0.250000 0.309261 0.943376 O\n0.750000 0.690739 0.056624 O\n0.250000 0.809261 0.556624 O\n0.750000 0.190739 0.443376 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Na",
"Zn",
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-Na-O-Zn",
"density": 3.768132236141579,
"density_atomic": 0.07696809740837314,
"volume": 467.72625558084354,
"volume_molar": 7.824203745154375,
"formula_full": "Na4 Zn4 Mo4 H4 O20",
"formula_reduced": "NaZnMoHO5",
"formula_anonymous": "ABCDE5",
"energy": -234.41547164,
"energy_per_atom": -6.511540878888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.86747164,
"band_gap": 3.3523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.863000Z",
"spacegroup": 62
},
{
"id": "mp-1178397",
"created_at": "2022-09-04T14:48:13.326793Z",
"structure_string": "Cs2 Ga2 O4\n1.0\n0.000000 4.254310 4.254310\n4.254310 0.000000 4.254310\n4.254310 4.254310 0.000000\nCs Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ga\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Ga",
"O"
],
"chemical_system": "Cs-Ga-O",
"density": 5.059879259000099,
"density_atomic": 0.05194844996065579,
"volume": 153.998820100676,
"volume_molar": 11.592532144002353,
"formula_full": "Cs2 Ga2 O4",
"formula_reduced": "CsGaO2",
"formula_anonymous": "ABC2",
"energy": -44.20122811,
"energy_per_atom": -5.52515351375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.45322811,
"band_gap": 2.7962,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.816000Z",
"spacegroup": 227
},
{
"id": "mp-532405",
"created_at": "2022-09-04T14:48:07.241979Z",
"structure_string": "Mg4 Al24 O40\n1.0\n2.865165 4.936382 0.000000\n-2.865165 4.936382 0.000000\n0.000000 3.339240 23.150107\nMg Al O\n4 24 40\ndirect\n0.532635 0.532635 0.416121 Mg\n0.126180 0.126180 0.624062 Mg\n0.722518 0.722518 0.833820 Mg\n0.475719 0.475719 0.572515 Mg\n0.322769 0.322769 0.031572 Al\n0.803658 0.803658 0.096475 Al\n0.804706 0.292546 0.096026 Al\n0.931256 0.931256 0.223357 Al\n0.292546 0.804706 0.096026 Al\n0.403011 0.900050 0.297243 Al\n0.587976 0.587976 0.202373 Al\n0.900050 0.403011 0.297243 Al\n0.268025 0.268025 0.175681 Al\n0.210779 0.210779 0.395634 Al\n0.498375 0.003392 0.497229 Al\n0.602741 0.602741 0.701380 Al\n0.870890 0.870890 0.371110 Al\n0.801011 0.801011 0.598074 Al\n0.003392 0.498375 0.497229 Al\n0.003840 0.003840 0.497117 Al\n0.093438 0.602965 0.701377 Al\n0.196673 0.196673 0.906952 Al\n0.196885 0.698403 0.906788 Al\n0.397684 0.397684 0.806674 Al\n0.602965 0.093438 0.701377 Al\n0.698403 0.196885 0.906788 Al\n0.073466 0.073466 0.778769 Al\n0.674873 0.674873 0.972792 Al\n0.651691 0.145296 0.056052 O\n0.951234 0.951234 0.142710 O\n0.145296 0.651691 0.056052 O\n0.145396 0.145396 0.056007 O\n0.265469 0.770618 0.243285 O\n0.458611 0.458611 0.147096 O\n0.647534 0.647534 0.051716 O\n0.464571 0.923496 0.145253 O\n0.567413 0.567413 0.334823 O\n0.770618 0.265469 0.243285 O\n0.747336 0.747336 0.245293 O\n0.923496 0.464571 0.145253 O\n0.882097 0.332500 0.453359 O\n0.057967 0.057967 0.348099 O\n0.238859 0.238859 0.251637 O\n0.332500 0.882097 0.453359 O\n0.035767 0.532224 0.352216 O\n0.154729 0.154729 0.542186 O\n0.336493 0.336493 0.452482 O\n0.532224 0.035767 0.352216 O\n0.483406 0.930900 0.654969 O\n0.670487 0.670487 0.547381 O\n0.850587 0.850587 0.452838 O\n0.671065 0.112657 0.547493 O\n0.751398 0.751398 0.746169 O\n0.930900 0.483406 0.654969 O\n0.112657 0.671065 0.547493 O\n0.931518 0.931518 0.654967 O\n0.090794 0.526229 0.855493 O\n0.258181 0.258181 0.751489 O\n0.445923 0.445923 0.662376 O\n0.349276 0.349276 0.951313 O\n0.258261 0.731893 0.751517 O\n0.526229 0.090794 0.855493 O\n0.526974 0.526974 0.855465 O\n0.731893 0.258261 0.751517 O\n0.851493 0.851493 0.942962 O\n0.047713 0.047713 0.855753 O\n0.851666 0.352390 0.943083 O\n0.352390 0.851666 0.943083 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.511397482257192,
"density_atomic": 0.1038406784669254,
"volume": 654.8493423187607,
"volume_molar": 5.7994042882897086,
"formula_full": "Mg4 Al24 O40",
"formula_reduced": "MgAl6O10",
"formula_anonymous": "AB6C10",
"energy": -523.00713589,
"energy_per_atom": -7.691281410147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.52713589,
"band_gap": 1.9142,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.504000Z",
"spacegroup": 8
}
]
}