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=10186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10184",
"results": [
{
"id": "mp-14815",
"created_at": "2022-09-04T14:41:03.907890Z",
"structure_string": "Ta2 Te10 Pt2\n1.0\n1.891466 -7.211001 0.000000\n1.891466 7.211001 0.000000\n0.000000 0.000000 15.671691\nTa Te Pt\n2 10 2\ndirect\n0.506618 0.493382 0.750000 Ta\n0.493382 0.506618 0.250000 Ta\n0.156669 0.843331 0.750000 Te\n0.843331 0.156669 0.250000 Te\n0.399877 0.600123 0.083626 Te\n0.600123 0.399877 0.916374 Te\n0.903332 0.096668 0.850835 Te\n0.096668 0.903332 0.149165 Te\n0.096668 0.903332 0.350835 Te\n0.903332 0.096668 0.649165 Te\n0.399877 0.600123 0.416374 Te\n0.600123 0.399877 0.583626 Te\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ta",
"Te",
"Pt"
],
"chemical_system": "Pt-Ta-Te",
"density": 7.877542438357096,
"density_atomic": 0.03274824909463195,
"volume": 427.5037715617859,
"volume_molar": 18.389199198399716,
"formula_full": "Ta2 Te10 Pt2",
"formula_reduced": "TaTe5Pt",
"formula_anonymous": "ABC5",
"energy": -76.65882768,
"energy_per_atom": -5.475630548571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.43882768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.195000Z",
"spacegroup": 63
},
{
"id": "mp-583645",
"created_at": "2022-09-04T14:41:03.778775Z",
"structure_string": "Ba8 Ca8 Sn24\n1.0\n4.783710 -8.051767 0.000000\n4.783710 8.051767 0.000000\n0.000000 0.000000 17.423650\nBa Ca Sn\n8 8 24\ndirect\n0.323500 0.323500 0.913958 Ba\n0.716543 0.283457 0.500000 Ba\n0.676500 0.676500 0.086042 Ba\n0.176500 0.176500 0.413958 Ba\n0.283457 0.716543 0.500000 Ba\n0.783457 0.216543 0.000000 Ba\n0.823500 0.823500 0.586042 Ba\n0.216543 0.783457 0.000000 Ba\n0.144137 0.875579 0.228490 Ca\n0.124421 0.855863 0.771510 Ca\n0.355863 0.624421 0.728490 Ca\n0.375579 0.644137 0.271510 Ca\n0.624421 0.355863 0.728490 Ca\n0.644137 0.375579 0.271510 Ca\n0.875579 0.144137 0.228490 Ca\n0.855863 0.124421 0.771510 Ca\n0.066404 0.303201 0.591908 Sn\n0.433596 0.196799 0.091908 Sn\n0.433656 0.433656 0.584993 Sn\n0.488025 0.041245 0.836378 Sn\n0.779746 0.779746 0.280739 Sn\n0.988025 0.541245 0.663622 Sn\n0.541245 0.988025 0.663622 Sn\n0.303201 0.066404 0.591908 Sn\n0.011975 0.458755 0.336378 Sn\n0.511975 0.958755 0.163622 Sn\n0.196799 0.433596 0.091908 Sn\n0.720254 0.720254 0.780739 Sn\n0.566344 0.566344 0.415007 Sn\n0.279746 0.279746 0.219261 Sn\n0.566404 0.803201 0.908092 Sn\n0.803201 0.566404 0.908092 Sn\n0.041245 0.488025 0.836378 Sn\n0.066344 0.066344 0.084993 Sn\n0.458755 0.011975 0.336378 Sn\n0.220254 0.220254 0.719261 Sn\n0.696799 0.933596 0.408092 Sn\n0.958755 0.511975 0.163622 Sn\n0.933596 0.696799 0.408092 Sn\n0.933656 0.933656 0.915007 Sn\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Sn"
],
"chemical_system": "Ba-Ca-Sn",
"density": 5.280521582970416,
"density_atomic": 0.029801272896675272,
"volume": 1342.2245465381625,
"volume_molar": 20.20766287694996,
"formula_full": "Ba8 Ca8 Sn24",
"formula_reduced": "BaCaSn3",
"formula_anonymous": "ABC3",
"energy": -151.95831507,
"energy_per_atom": -3.79895787675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.95831507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.180000Z",
"spacegroup": 64
},
{
"id": "mp-1017626",
"created_at": "2022-09-04T14:41:03.779661Z",
"structure_string": "Li1 Ca1 F3\n1.0\n3.761244 0.000000 0.000000\n0.000000 3.761244 0.000000\n0.000000 0.000000 3.761244\nLi Ca F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ca",
"F"
],
"chemical_system": "Ca-F-Li",
"density": 3.2459905178423076,
"density_atomic": 0.09396702568812758,
"volume": 53.210154981331215,
"volume_molar": 6.408780863179836,
"formula_full": "Li1 Ca1 F3",
"formula_reduced": "LiCaF3",
"formula_anonymous": "ABC3",
"energy": -27.71649552,
"energy_per_atom": -5.543299104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.33049552,
"band_gap": 6.5153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.229000Z",
"spacegroup": 221
},
{
"id": "mp-1045888",
"created_at": "2022-09-04T14:41:03.790790Z",
"structure_string": "Zn2 Sn10 O14\n1.0\n1.612347 -5.276214 0.000000\n1.612347 5.276214 0.000000\n0.000000 0.000000 23.116264\nZn Sn O\n2 10 14\ndirect\n0.147866 0.852134 0.750000 Zn\n0.852134 0.147866 0.250000 Zn\n0.718037 0.281963 0.586970 Sn\n0.557792 0.442208 0.167018 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.442208 0.557792 0.832982 Sn\n0.281963 0.718037 0.413030 Sn\n0.281963 0.718037 0.086970 Sn\n0.718037 0.281963 0.913030 Sn\n0.442208 0.557792 0.667018 Sn\n0.557792 0.442208 0.332982 Sn\n0.371203 0.628797 0.918346 O\n0.628797 0.371203 0.081654 O\n0.628797 0.371203 0.418346 O\n0.371203 0.628797 0.581654 O\n0.810443 0.189557 0.819345 O\n0.189557 0.810443 0.180655 O\n0.189557 0.810443 0.319345 O\n0.810443 0.189557 0.680655 O\n0.072079 0.927921 0.845367 O\n0.927921 0.072079 0.154633 O\n0.927921 0.072079 0.345367 O\n0.072079 0.927921 0.654633 O\n0.528283 0.471717 0.750000 O\n0.471717 0.528283 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.50997697710038,
"density_atomic": 0.06610659539081618,
"volume": 393.3041755711418,
"volume_molar": 9.109742718404497,
"formula_full": "Zn2 Sn10 O14",
"formula_reduced": "ZnSn5O7",
"formula_anonymous": "AB5C7",
"energy": -150.41687696,
"energy_per_atom": -5.7852644984615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.79887696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.312000Z",
"spacegroup": 63
},
{
"id": "mp-1519688",
"created_at": "2022-09-04T14:41:03.798112Z",
"structure_string": "Ba1 Ca1 Nd1 Nb1 O6\n1.0\n0.000000 -4.318595 -4.318595\n4.318595 -0.000000 -4.318595\n4.318595 -4.318595 -0.000000\nBa Ca Nd Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.767114 0.232886 0.232886 O\n0.232886 0.767114 0.767114 O\n0.767114 0.232886 0.767114 O\n0.232886 0.767114 0.232886 O\n0.767114 0.767114 0.232886 O\n0.232886 0.232886 0.767114 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-Nd-O",
"density": 5.262956280987621,
"density_atomic": 0.06207869396944294,
"volume": 161.085863129181,
"volume_molar": 9.70081742210022,
"formula_full": "Ba1 Ca1 Nd1 Nb1 O6",
"formula_reduced": "BaCaNdNbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.84633554999999,
"energy_per_atom": -8.084633555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.72433555,
"band_gap": 2.8393,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.499000Z",
"spacegroup": 216
},
{
"id": "mp-1080356",
"created_at": "2022-09-04T14:41:03.814602Z",
"structure_string": "Ce18 Se36\n1.0\n11.333869 0.000000 14.882213\n11.333869 0.000000 -14.882213\n-11.333869 15.196551 -0.000000\nCe Se\n18 36\ndirect\n0.322693 0.073903 0.622042 Ce\n0.451861 0.700651 0.377958 Ce\n0.299349 0.548139 0.622042 Ce\n0.926097 0.677307 0.377958 Ce\n0.677307 0.926097 0.377958 Ce\n0.548139 0.299349 0.622042 Ce\n0.700651 0.451861 0.377958 Ce\n0.073903 0.322693 0.622042 Ce\n0.215741 0.215741 0.821244 Ce\n0.394497 0.394497 0.178756 Ce\n0.605503 0.605503 0.821244 Ce\n0.784259 0.784259 0.178756 Ce\n0.074376 0.074376 0.371365 Ce\n0.703011 0.703011 0.628635 Ce\n0.296989 0.296989 0.371365 Ce\n0.925624 0.925624 0.628635 Ce\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 Ce\n0.319778 0.923105 0.608883 Se\n0.314222 0.710896 0.391117 Se\n0.289104 0.685778 0.608883 Se\n0.076895 0.680222 0.391117 Se\n0.680222 0.076895 0.391117 Se\n0.685778 0.289104 0.608883 Se\n0.710896 0.314222 0.391117 Se\n0.923105 0.319778 0.608883 Se\n0.183960 0.035299 0.472253 Se\n0.563046 0.711707 0.527747 Se\n0.288293 0.436954 0.472253 Se\n0.964701 0.816040 0.527747 Se\n0.816040 0.964701 0.527747 Se\n0.436954 0.288293 0.472253 Se\n0.711707 0.563046 0.527747 Se\n0.035299 0.183960 0.472253 Se\n0.322074 0.170301 0.769176 Se\n0.401125 0.552898 0.230824 Se\n0.447102 0.598875 0.769176 Se\n0.829699 0.677926 0.230824 Se\n0.677926 0.829699 0.230824 Se\n0.598875 0.447102 0.769176 Se\n0.552898 0.401125 0.230824 Se\n0.170301 0.322074 0.769176 Se\n0.474567 0.168949 0.643516 Se\n0.525433 0.831051 0.356484 Se\n0.168949 0.474567 0.643516 Se\n0.831051 0.525433 0.356484 Se\n0.926987 0.926987 0.235519 Se\n0.691468 0.691468 0.764481 Se\n0.308532 0.308532 0.235519 Se\n0.073013 0.073013 0.764481 Se\n0.311177 0.311177 -0.000000 Se\n0.688823 0.688823 -0.000000 Se\n0.153715 0.153715 0.307431 Se\n0.846285 0.846285 0.692569 Se\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.7376791747010354,
"density_atomic": 0.01053350795479733,
"volume": 5126.497291475106,
"volume_molar": 57.171274620410806,
"formula_full": "Ce18 Se36",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -308.09054131,
"energy_per_atom": -5.705380394629629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.09854131,
"band_gap": 0.9451999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.127000Z",
"spacegroup": 69
},
{
"id": "mp-505400",
"created_at": "2022-09-04T14:41:03.826067Z",
"structure_string": "Ba2 Zr4 F20\n1.0\n7.946168 3.111860 0.000000\n-7.946168 3.111860 0.000000\n0.000000 2.552154 8.543925\nBa Zr F\n2 4 20\ndirect\n0.430262 0.569738 0.750000 Ba\n0.569738 0.430262 0.250000 Ba\n0.341762 0.032245 0.903513 Zr\n0.967755 0.658238 0.596487 Zr\n0.658238 0.967755 0.096487 Zr\n0.032245 0.341762 0.403513 Zr\n0.137127 0.552878 0.573886 F\n0.447122 0.862873 0.926114 F\n0.862873 0.447122 0.426114 F\n0.552878 0.137127 0.073886 F\n0.696613 0.303387 0.750000 F\n0.303387 0.696613 0.250000 F\n0.199272 0.800728 0.750000 F\n0.800728 0.199272 0.250000 F\n0.971216 0.244623 0.935833 F\n0.755377 0.028784 0.564167 F\n0.028784 0.755377 0.064167 F\n0.244623 0.971216 0.435833 F\n0.260232 0.374657 0.498330 F\n0.625343 0.739768 0.001670 F\n0.739768 0.625343 0.501670 F\n0.374657 0.260232 0.998330 F\n0.295938 0.168283 0.740839 F\n0.831717 0.704062 0.759161 F\n0.704062 0.831717 0.259161 F\n0.168283 0.295938 0.240839 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"F"
],
"chemical_system": "Ba-F-Zr",
"density": 4.0066260143780275,
"density_atomic": 0.0615330060330951,
"volume": 422.5374587748254,
"volume_molar": 9.786846358133444,
"formula_full": "Ba2 Zr4 F20",
"formula_reduced": "BaZr2F10",
"formula_anonymous": "AB2C10",
"energy": -182.73661249,
"energy_per_atom": -7.028331249615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.49661249,
"band_gap": 5.756399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.721000Z",
"spacegroup": 15
},
{
"id": "mp-1113280",
"created_at": "2022-09-04T14:41:03.838917Z",
"structure_string": "Cs2 Al1 In1 Cl6\n1.0\n0.000000 5.438996 5.438996\n5.438996 0.000000 5.438996\n5.438996 5.438996 0.000000\nCs Al In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.782973 0.217027 0.217027 Cl\n0.217027 0.217027 0.782973 Cl\n0.217027 0.782973 0.782973 Cl\n0.217027 0.782973 0.217027 Cl\n0.782973 0.217027 0.782973 Cl\n0.782973 0.782973 0.217027 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Al",
"In",
"Cl"
],
"chemical_system": "Al-Cl-Cs-In",
"density": 3.2009919192977603,
"density_atomic": 0.03107518952655931,
"volume": 321.8001290532182,
"volume_molar": 19.37925673744645,
"formula_full": "Cs2 Al1 In1 Cl6",
"formula_reduced": "Cs2AlInCl6",
"formula_anonymous": "ABC2D6",
"energy": -39.01137493,
"energy_per_atom": -3.9011374930000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.32737493,
"band_gap": 3.1183,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.478000Z",
"spacegroup": 225
},
{
"id": "mp-1173622",
"created_at": "2022-09-04T14:41:03.860172Z",
"structure_string": "Pr10 Te14 Mo2 Cl6 O46\n1.0\n9.284963 3.886325 0.000000\n-9.284963 3.886325 0.000000\n0.000000 2.297023 18.442835\nPr Te Mo Cl O\n10 14 2 6 46\ndirect\n0.239198 0.760802 0.500000 Pr\n0.757812 0.242188 0.500000 Pr\n0.742217 0.520622 0.863418 Pr\n0.520562 0.742063 0.863755 Pr\n0.257937 0.479438 0.136245 Pr\n0.479378 0.257783 0.136582 Pr\n0.179923 0.698472 0.738252 Pr\n0.698452 0.182020 0.738358 Pr\n0.817980 0.301548 0.261642 Pr\n0.301528 0.820077 0.261748 Pr\n0.298551 0.959108 0.889816 Te\n0.959183 0.298380 0.889809 Te\n0.701620 0.040817 0.110191 Te\n0.040892 0.701449 0.110184 Te\n0.848881 0.636879 0.642207 Te\n0.634314 0.846806 0.643451 Te\n0.153194 0.365686 0.356549 Te\n0.363121 0.151119 0.357793 Te\n0.995364 0.995320 0.762021 Te\n0.004680 0.004636 0.237979 Te\n0.405932 0.163517 0.614789 Te\n0.164842 0.407675 0.615422 Te\n0.592325 0.835158 0.384578 Te\n0.836483 0.594068 0.385211 Te\n0.263517 0.263487 0.975278 Mo\n0.736513 0.736483 0.024722 Mo\n0.437647 0.438464 0.714416 Cl\n0.561536 0.562353 0.285584 Cl\n0.499533 0.500467 0.500000 Cl\n0.697223 0.302777 0.000000 Cl\n0.302785 0.697215 0.000000 Cl\n0.035799 0.964201 0.500000 Cl\n0.412646 0.895191 0.836913 O\n0.895029 0.412402 0.836980 O\n0.587598 0.104971 0.163020 O\n0.104809 0.587354 0.163087 O\n0.147442 0.307734 0.029138 O\n0.307716 0.147439 0.029136 O\n0.852561 0.692284 0.970864 O\n0.692266 0.852558 0.970862 O\n0.478184 0.204145 0.840577 O\n0.204193 0.478216 0.840623 O\n0.521784 0.795807 0.159377 O\n0.795855 0.521816 0.159423 O\n0.765626 0.765784 0.810932 O\n0.234216 0.234374 0.189068 O\n0.482725 0.482741 0.922034 O\n0.517259 0.517275 0.077966 O\n0.037436 0.890043 0.692230 O\n0.889587 0.036584 0.691769 O\n0.963416 0.110413 0.308231 O\n0.109957 0.962564 0.307770 O\n0.823923 0.517348 0.733704 O\n0.516669 0.823112 0.733980 O\n0.176888 0.483331 0.266020 O\n0.482652 0.176077 0.266296 O\n0.112147 0.112135 0.912665 O\n0.887865 0.887853 0.087335 O\n0.072420 0.701049 0.614052 O\n0.703041 0.071746 0.612996 O\n0.928254 0.296959 0.387004 O\n0.298951 0.927580 0.385948 O\n0.682615 0.356387 0.609821 O\n0.356986 0.682982 0.610037 O\n0.317018 0.643014 0.389963 O\n0.643613 0.317385 0.390179 O\n0.096557 0.817892 0.830534 O\n0.817729 0.096526 0.830423 O\n0.903474 0.182271 0.169577 O\n0.182108 0.903443 0.169466 O\n0.402684 0.026076 0.690676 O\n0.026145 0.402641 0.690918 O\n0.597359 0.973855 0.309082 O\n0.973924 0.597316 0.309324 O\n0.429972 0.067823 0.535342 O\n0.067181 0.426078 0.535032 O\n0.573922 0.932819 0.464968 O\n0.932177 0.570028 0.464658 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Pr",
"Te",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Pr-Te",
"density": 5.409611768337133,
"density_atomic": 0.05860270090474968,
"volume": 1330.9966741426792,
"volume_molar": 10.276217080485981,
"formula_full": "Pr10 Te14 Mo2 Cl6 O46",
"formula_reduced": "Pr5Te7MoCl3O23",
"formula_anonymous": "AB3C5D7E23",
"energy": -537.27261525,
"energy_per_atom": -6.888110451923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.58261525,
"band_gap": 2.6886,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0176487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.963000Z",
"spacegroup": 5
},
{
"id": "mp-1398291",
"created_at": "2022-09-04T14:41:03.861443Z",
"structure_string": "Mg4 Si8\n1.0\n3.774158 0.000000 0.000000\n-1.789126 5.270992 0.000000\n-0.247090 -2.880838 11.363338\nMg Si\n4 8\ndirect\n0.861242 0.235741 0.138638 Mg\n0.071986 0.744226 0.870995 Mg\n0.895700 0.198610 0.659346 Mg\n0.077153 0.859359 0.319756 Mg\n0.410681 0.355465 0.817547 Si\n0.515039 0.593547 0.184589 Si\n0.324942 0.437074 0.401270 Si\n0.822077 0.701540 0.659005 Si\n0.179348 0.836315 0.089625 Si\n0.747028 0.136288 0.923452 Si\n0.405680 0.739909 0.530505 Si\n0.688975 0.161855 0.405403 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.36459687591721,
"density_atomic": 0.053083907869491694,
"volume": 226.0572079490143,
"volume_molar": 11.34456938401296,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -42.59912491,
"energy_per_atom": -3.5499270758333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.16712491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.261000Z",
"spacegroup": 1
},
{
"id": "mp-867816",
"created_at": "2022-09-04T14:41:03.876267Z",
"structure_string": "Ta1 Ru3\n1.0\n3.907380 0.000000 0.000000\n0.000000 3.907380 0.000000\n0.000000 0.000000 3.907380\nTa Ru\n1 3\ndirect\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ta",
"Ru"
],
"chemical_system": "Ru-Ta",
"density": 13.476563266642295,
"density_atomic": 0.06705065792242126,
"volume": 59.656387035427265,
"volume_molar": 8.981478999009553,
"formula_full": "Ta1 Ru3",
"formula_reduced": "TaRu3",
"formula_anonymous": "AB3",
"energy": -40.51343338,
"energy_per_atom": -10.128358345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.51343338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.923000Z",
"spacegroup": 221
},
{
"id": "mp-1075792",
"created_at": "2022-09-04T14:41:03.877564Z",
"structure_string": "Mg6 Si4\n1.0\n5.262170 0.000000 0.000000\n-1.656693 5.292594 0.000000\n-1.218864 -0.935782 7.045999\nMg Si\n6 4\ndirect\n0.444170 0.265357 0.091949 Mg\n0.555830 0.734643 0.908051 Mg\n0.099314 0.687841 0.176738 Mg\n0.900686 0.312159 0.823262 Mg\n0.696712 0.789895 0.453961 Mg\n0.303288 0.210105 0.546039 Mg\n0.796865 0.319127 0.438322 Si\n0.203135 0.680873 0.561678 Si\n0.923061 0.119937 0.177067 Si\n0.076939 0.880063 0.822933 Si\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.184651689460596,
"density_atomic": 0.05095936038784239,
"volume": 196.23480208330372,
"volume_molar": 11.817536001563962,
"formula_full": "Mg6 Si4",
"formula_reduced": "Mg3Si2",
"formula_anonymous": "A2B3",
"energy": -31.025062500000004,
"energy_per_atom": -3.1025062500000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.3090625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.864000Z",
"spacegroup": 2
}
]
}