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=12188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12186",
"results": [
{
"id": "mp-1210375",
"created_at": "2022-09-04T14:42:08.979401Z",
"structure_string": "Na4 Zr2 Si8 H8 O26\n1.0\n8.931935 0.000000 0.000000\n0.000000 7.657954 0.000000\n0.000000 3.587214 8.510799\nNa Zr Si H O\n4 2 8 8 26\ndirect\n0.688124 0.289398 0.208754 Na\n0.311876 0.710602 0.791246 Na\n0.188124 0.210602 0.791246 Na\n0.811876 0.789398 0.208754 Na\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.342367 0.301445 0.168603 Si\n0.657633 0.698555 0.831397 Si\n0.842367 0.198555 0.831397 Si\n0.157633 0.801445 0.168603 Si\n0.058987 0.088859 0.318660 Si\n0.941013 0.911141 0.681340 Si\n0.558987 0.411141 0.681340 Si\n0.441013 0.588859 0.318660 Si\n0.302209 0.080904 0.511617 H\n0.697791 0.919096 0.488383 H\n0.802209 0.419096 0.488383 H\n0.197791 0.580904 0.511617 H\n0.899447 0.403429 0.349532 H\n0.100553 0.596571 0.650468 H\n0.399447 0.096571 0.650468 H\n0.600553 0.903429 0.349532 H\n0.233253 0.433711 0.027455 O\n0.766747 0.566289 0.972545 O\n0.733253 0.066289 0.972545 O\n0.266747 0.933711 0.027455 O\n0.465852 0.183792 0.115616 O\n0.534148 0.816208 0.884384 O\n0.965852 0.316208 0.884384 O\n0.034148 0.683792 0.115616 O\n0.957816 0.270363 0.217411 O\n0.042184 0.729637 0.782589 O\n0.457816 0.229637 0.782589 O\n0.542184 0.770363 0.217411 O\n0.815326 0.470158 0.373060 O\n0.184674 0.529842 0.626940 O\n0.315326 0.029842 0.626940 O\n0.684674 0.970158 0.373060 O\n0.236238 0.154906 0.315844 O\n0.763762 0.845094 0.684156 O\n0.736238 0.345094 0.684156 O\n0.263762 0.654906 0.315844 O\n0.445381 0.421524 0.249077 O\n0.554619 0.578476 0.750923 O\n0.945381 0.078476 0.750923 O\n0.054619 0.921524 0.249077 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Zr",
"density": 2.6332224801761708,
"density_atomic": 0.08245416466886883,
"volume": 582.1416079195664,
"volume_molar": 7.303622302384082,
"formula_full": "Na4 Zr2 Si8 H8 O26",
"formula_reduced": "Na2ZrSi4H4O13",
"formula_anonymous": "AB2C4D4E13",
"energy": -351.98075220000004,
"energy_per_atom": -7.332932337500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.1187522,
"band_gap": 4.9217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.630000Z",
"spacegroup": 14
},
{
"id": "mp-777918",
"created_at": "2022-09-04T14:42:08.995004Z",
"structure_string": "Cr3 Sb5 O16\n1.0\n3.082351 5.324151 0.000000\n-3.082351 5.324151 0.000000\n0.000000 0.029853 9.904561\nCr Sb O\n3 5 16\ndirect\n0.342700 0.831485 0.804059 Cr\n0.831485 0.342700 0.804059 Cr\n0.166247 0.166247 0.274169 Cr\n0.653039 0.653039 0.537139 Sb\n0.326483 0.326483 0.003908 Sb\n0.832736 0.832736 0.799881 Sb\n0.166348 0.672540 0.272931 Sb\n0.672540 0.166348 0.272931 Sb\n0.313129 0.839674 0.374338 O\n0.520406 0.520406 0.690895 O\n0.671548 0.671548 0.904384 O\n0.000001 0.000001 0.713684 O\n0.002513 0.002513 0.166007 O\n0.839674 0.313129 0.374338 O\n0.521928 0.960212 0.682761 O\n0.960212 0.521928 0.682761 O\n0.166918 0.166918 0.909149 O\n0.836782 0.836782 0.370717 O\n0.050264 0.480102 0.152037 O\n0.480102 0.050264 0.152037 O\n0.337153 0.337153 0.377065 O\n0.166552 0.661809 0.909640 O\n0.479561 0.479561 0.145773 O\n0.661809 0.166552 0.909640 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb",
"density": 5.214143913598156,
"density_atomic": 0.07382671742998552,
"volume": 325.0855629977142,
"volume_molar": 8.157129247567012,
"formula_full": "Cr3 Sb5 O16",
"formula_reduced": "Cr3Sb5O16",
"formula_anonymous": "A3B5C16",
"energy": -174.92230741,
"energy_per_atom": -7.288429475416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.93330741,
"band_gap": 0.2157,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9996934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.861000Z",
"spacegroup": 8
},
{
"id": "mp-753069",
"created_at": "2022-09-04T14:42:09.010105Z",
"structure_string": "La1 Bi5 O9\n1.0\n1.982967 9.392377 0.000000\n-1.982967 9.392377 0.000000\n0.000000 1.048830 6.919382\nLa Bi O\n1 5 9\ndirect\n0.507629 0.507629 0.489529 La\n0.664472 0.664472 0.087472 Bi\n0.837230 0.837230 0.402306 Bi\n0.330640 0.330640 0.874466 Bi\n0.173810 0.173810 0.614839 Bi\n0.996755 0.996755 0.981787 Bi\n0.639720 0.639720 0.410432 O\n0.954829 0.954829 0.360501 O\n0.845501 0.845501 0.040684 O\n0.549343 0.549343 0.109691 O\n0.744860 0.744860 0.690723 O\n0.357343 0.357343 0.539203 O\n0.446011 0.446011 0.836190 O\n0.053348 0.053348 0.668225 O\n0.150148 0.150148 0.940651 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"La",
"Bi",
"O"
],
"chemical_system": "Bi-La-O",
"density": 8.554490187340877,
"density_atomic": 0.05819731557129801,
"volume": 257.7438469927943,
"volume_molar": 10.347798177430068,
"formula_full": "La1 Bi5 O9",
"formula_reduced": "LaBi5O9",
"formula_anonymous": "AB5C9",
"energy": -98.39850267,
"energy_per_atom": -6.559900178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.21550267,
"band_gap": 1.4171000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.921000Z",
"spacegroup": 8
},
{
"id": "mp-560255",
"created_at": "2022-09-04T14:42:09.021484Z",
"structure_string": "Nb4 P4 Cl32 O4\n1.0\n8.622336 0.000000 0.000000\n0.000000 9.279700 0.000000\n0.000000 0.000000 17.124849\nNb P Cl O\n4 4 32 4\ndirect\n0.250000 0.084154 0.852381 Nb\n0.750000 0.584154 0.647619 Nb\n0.250000 0.415846 0.352381 Nb\n0.750000 0.915846 0.147619 Nb\n0.750000 0.283540 0.076548 P\n0.250000 0.716460 0.923452 P\n0.250000 0.783540 0.423452 P\n0.750000 0.216460 0.576548 P\n0.933819 0.130959 0.628785 Cl\n0.250000 0.640634 0.031729 Cl\n0.479629 0.557477 0.639676 Cl\n0.979629 0.442523 0.360324 Cl\n0.979629 0.057477 0.860324 Cl\n0.066181 0.869041 0.371215 Cl\n0.020371 0.557477 0.639676 Cl\n0.250000 0.928694 0.741133 Cl\n0.750000 0.359366 0.968271 Cl\n0.750000 0.702225 0.526276 Cl\n0.750000 0.797775 0.026276 Cl\n0.433819 0.630959 0.871215 Cl\n0.250000 0.571306 0.241133 Cl\n0.520371 0.057477 0.860324 Cl\n0.750000 0.071306 0.258867 Cl\n0.250000 0.210704 0.278021 Cl\n0.250000 0.859366 0.531729 Cl\n0.750000 0.428694 0.758867 Cl\n0.433819 0.869041 0.371215 Cl\n0.250000 0.297775 0.473724 Cl\n0.520371 0.442523 0.360324 Cl\n0.566181 0.130959 0.628785 Cl\n0.750000 0.789296 0.721979 Cl\n0.020371 0.942523 0.139676 Cl\n0.933819 0.369041 0.128785 Cl\n0.066181 0.630959 0.871215 Cl\n0.250000 0.289296 0.778021 Cl\n0.250000 0.202225 0.973724 Cl\n0.750000 0.140634 0.468271 Cl\n0.566181 0.369041 0.128785 Cl\n0.479629 0.942523 0.139676 Cl\n0.750000 0.710704 0.221979 Cl\n0.750000 0.376834 0.577037 O\n0.250000 0.623166 0.422963 O\n0.250000 0.876834 0.922963 O\n0.750000 0.123166 0.077037 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Nb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-P",
"density": 2.052960086827817,
"density_atomic": 0.0321119771980385,
"volume": 1370.205257952402,
"volume_molar": 18.75356575791244,
"formula_full": "Nb4 P4 Cl32 O4",
"formula_reduced": "NbPCl8O",
"formula_anonymous": "ABCD8",
"energy": -215.52766384,
"energy_per_atom": -4.8983559963636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.13166384,
"band_gap": 2.3872,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2066974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.099000Z",
"spacegroup": 62
},
{
"id": "mp-1176782",
"created_at": "2022-09-04T14:42:09.031430Z",
"structure_string": "Li2 Co4 P4 O16\n1.0\n5.118853 0.000000 0.000000\n0.000000 8.567556 0.000000\n0.000000 5.868282 8.240557\nLi Co P O\n2 4 4 16\ndirect\n0.436309 0.497817 0.504159 Li\n0.563691 0.497817 0.004159 Li\n0.044180 0.498588 0.251491 Co\n0.447926 0.999547 0.753155 Co\n0.552074 0.999547 0.253155 Co\n0.955820 0.498588 0.751491 Co\n0.539701 0.747518 0.126788 P\n0.950180 0.249799 0.625611 P\n0.049820 0.249799 0.125611 P\n0.460299 0.747518 0.626788 P\n0.836142 0.709154 0.174039 O\n0.651412 0.248047 0.651849 O\n0.387503 0.568948 0.273277 O\n0.932854 0.431192 0.110257 O\n0.084346 0.065802 0.760268 O\n0.490213 0.749673 0.974454 O\n0.013834 0.282891 0.459294 O\n0.915654 0.065802 0.260268 O\n0.539616 0.933557 0.602423 O\n0.348588 0.248047 0.151849 O\n0.612497 0.568948 0.773277 O\n0.986166 0.282891 0.959294 O\n0.509787 0.749673 0.474454 O\n0.163858 0.709154 0.674039 O\n0.460384 0.933557 0.102423 O\n0.067146 0.431192 0.610257 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.8924030561410294,
"density_atomic": 0.0719427725074037,
"volume": 361.39836002739975,
"volume_molar": 8.370737671223687,
"formula_full": "Li2 Co4 P4 O16",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -191.15164853,
"energy_per_atom": -7.351986481923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.60764853,
"band_gap": 0.6652,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0001222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.294000Z",
"spacegroup": 7
},
{
"id": "mp-756929",
"created_at": "2022-09-04T14:42:09.011018Z",
"structure_string": "Li4 Fe5 Sn3 O16\n1.0\n6.101381 0.000000 0.000000\n-3.037746 5.296001 0.000000\n-0.032071 -0.056536 9.697902\nLi Fe Sn O\n4 5 3 16\ndirect\n0.316462 0.666832 0.888201 Li\n0.022066 0.983519 0.991417 Li\n0.011294 0.987859 0.499683 Li\n0.663860 0.334060 0.398319 Li\n0.341832 0.679505 0.494600 Fe\n0.170642 0.832389 0.219474 Fe\n0.656553 0.334139 0.987897 Fe\n0.340279 0.170293 0.713518 Fe\n0.824025 0.660273 0.716916 Fe\n0.165564 0.339307 0.214167 Sn\n0.659361 0.829420 0.210927 Sn\n0.835468 0.175462 0.713158 Sn\n0.176738 0.325142 0.599314 O\n0.483051 0.519606 0.343292 O\n0.323992 0.669239 0.096783 O\n0.000452 0.998340 0.314641 O\n0.016797 0.004015 0.807593 O\n0.680033 0.837717 0.596342 O\n0.038713 0.525927 0.346583 O\n0.481585 0.965644 0.342274 O\n0.835380 0.159140 0.090567 O\n0.180087 0.847798 0.605823 O\n0.508039 0.039483 0.836202 O\n0.952986 0.486100 0.844497 O\n0.652826 0.333661 0.605430 O\n0.328418 0.162409 0.100138 O\n0.498691 0.463437 0.834102 O\n0.834508 0.668984 0.095981 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.870373978105891,
"density_atomic": 0.08935195032100196,
"volume": 313.36753030469293,
"volume_molar": 6.739797775387238,
"formula_full": "Li4 Fe5 Sn3 O16",
"formula_reduced": "Li4Fe5Sn3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -193.88653898,
"energy_per_atom": -6.924519249285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.61453898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9998985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.803000Z",
"spacegroup": 1
},
{
"id": "mp-1190729",
"created_at": "2022-09-04T14:42:09.013414Z",
"structure_string": "Ba4 Ge4 O16\n1.0\n7.275524 0.000000 0.000000\n-0.156635 7.324638 0.000000\n-0.099107 -0.130169 7.590593\nBa Ge O\n4 4 16\ndirect\n0.579581 0.706274 0.703211 Ba\n0.420419 0.293726 0.296789 Ba\n0.118978 0.225438 0.796702 Ba\n0.881022 0.774562 0.203298 Ba\n0.081598 0.736732 0.703752 Ge\n0.918402 0.263268 0.296248 Ge\n0.620896 0.224433 0.799541 Ge\n0.379104 0.775567 0.200459 Ge\n0.781076 0.397037 0.881253 O\n0.218924 0.602963 0.118747 O\n0.227364 0.585496 0.818221 O\n0.772636 0.414504 0.181779 O\n0.484621 0.330485 0.640536 O\n0.515379 0.669515 0.359464 O\n0.462845 0.142136 0.958646 O\n0.537155 0.857864 0.041354 O\n0.934167 0.636659 0.538891 O\n0.065833 0.363341 0.461109 O\n0.751703 0.049312 0.690940 O\n0.248297 0.950688 0.309060 O\n0.937237 0.850978 0.856113 O\n0.062763 0.149022 0.143887 O\n0.242645 0.904612 0.623425 O\n0.757355 0.095388 0.376575 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 4.498600108299713,
"density_atomic": 0.05933146782721766,
"volume": 404.5071001764474,
"volume_molar": 10.149994565341613,
"formula_full": "Ba4 Ge4 O16",
"formula_reduced": "BaGeO4",
"formula_anonymous": "ABC4",
"energy": -152.69565752,
"energy_per_atom": -6.3623190633333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.70365752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0008019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.412000Z",
"spacegroup": 2
},
{
"id": "mp-861918",
"created_at": "2022-09-04T14:42:09.015069Z",
"structure_string": "Sc2 Tl1 Cd1\n1.0\n0.000000 3.572200 3.572200\n3.572200 0.000000 3.572200\n3.572200 3.572200 0.000000\nSc Tl Cd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Tl",
"Cd"
],
"chemical_system": "Cd-Sc-Tl",
"density": 7.407855721576458,
"density_atomic": 0.04387556249388706,
"volume": 91.166922374096,
"volume_molar": 13.725500979819989,
"formula_full": "Sc2 Tl1 Cd1",
"formula_reduced": "Sc2TlCd",
"formula_anonymous": "ABC2",
"energy": -17.11472457,
"energy_per_atom": -4.2786811425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.11472457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5279723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.127000Z",
"spacegroup": 225
},
{
"id": "mp-1073809",
"created_at": "2022-09-04T14:42:09.017691Z",
"structure_string": "Mg6 Si6\n1.0\n4.624575 0.000000 0.000000\n0.372982 5.072925 0.000000\n1.796617 0.450752 10.242318\nMg Si\n6 6\ndirect\n0.905319 0.690327 0.895147 Mg\n0.487199 0.891093 0.244225 Mg\n0.819548 0.581030 0.472534 Mg\n0.364443 0.082722 0.530691 Mg\n0.252680 0.462802 0.106629 Mg\n0.704861 0.292948 0.745879 Mg\n0.462835 0.828518 0.768527 Si\n0.717447 0.375947 0.224249 Si\n0.812526 0.191215 0.006590 Si\n0.303776 0.962664 0.990259 Si\n0.240932 0.562548 0.637925 Si\n0.928545 0.078343 0.377204 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.172322832166201,
"density_atomic": 0.04994048110244259,
"volume": 240.28603119350166,
"volume_molar": 12.058635854241814,
"formula_full": "Mg6 Si6",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -40.78524309,
"energy_per_atom": -3.3987702575000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.21124309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.952000Z",
"spacegroup": 1
},
{
"id": "mp-764786",
"created_at": "2022-09-04T14:42:09.019348Z",
"structure_string": "Li16 Mn4 O8 F8\n1.0\n-0.000001 0.000000 6.690385\n0.000001 7.108395 0.000000\n-8.272922 -0.000001 0.000001\nLi Mn O F\n16 4 8 8\ndirect\n0.500007 0.500000 0.332287 Li\n0.499993 0.999999 0.832287 Li\n0.999993 0.500000 0.332287 Li\n0.000007 0.999999 0.832287 Li\n0.999993 0.500001 0.667713 Li\n0.000007 0.999999 0.167713 Li\n0.500006 0.500000 0.667713 Li\n0.499993 0.999999 0.167713 Li\n0.250000 0.737648 0.157663 Li\n0.250000 0.237639 0.657669 Li\n0.750000 0.262360 0.157669 Li\n0.750000 0.762351 0.657663 Li\n0.750000 0.262360 0.842331 Li\n0.750000 0.762351 0.342338 Li\n0.250000 0.737648 0.842337 Li\n0.250000 0.237639 0.342331 Li\n0.750000 0.124400 0.499999 Mn\n0.250000 0.375592 0.000001 Mn\n0.750006 0.624427 0.000001 Mn\n0.250001 0.875589 0.499998 Mn\n0.250000 0.475355 0.222969 O\n0.250000 0.975354 0.722974 O\n0.750000 0.524644 0.222973 O\n0.750000 0.024643 0.722970 O\n0.750000 0.524645 0.777026 O\n0.750000 0.024644 0.277030 O\n0.249999 0.475356 0.777030 O\n0.250000 0.975355 0.277027 O\n0.028009 0.798518 0.000000 F\n0.028002 0.298522 0.500000 F\n0.528002 0.201478 0.000000 F\n0.528008 0.701481 0.500000 F\n0.471991 0.798518 0.000000 F\n0.471997 0.298522 0.500000 F\n0.971998 0.201479 0.000000 F\n0.971991 0.701481 0.500000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.5778631218608794,
"density_atomic": 0.09149996086122965,
"volume": 393.44279124444864,
"volume_molar": 6.581577416337126,
"formula_full": "Li16 Mn4 O8 F8",
"formula_reduced": "Li4Mn(OF)2",
"formula_anonymous": "AB2C2D4",
"energy": -210.04082381,
"energy_per_atom": -5.834467328055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.17682381,
"band_gap": 2.7762,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.862000Z",
"spacegroup": 63
},
{
"id": "mp-1024975",
"created_at": "2022-09-04T14:42:09.019505Z",
"structure_string": "Ce1 B2 Pt2 C1\n1.0\n-1.913778 1.913778 5.429460\n1.913778 -1.913778 5.429460\n1.913778 1.913778 -5.429460\nCe B Pt C\n1 2 2 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.137079 0.137079 0.000000 B\n0.862921 0.862921 0.000000 B\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ce",
"B",
"Pt",
"C"
],
"chemical_system": "B-C-Ce-Pt",
"density": 11.772380988801743,
"density_atomic": 0.07543128488950072,
"volume": 79.54259308706459,
"volume_molar": 7.983611533095098,
"formula_full": "Ce1 B2 Pt2 C1",
"formula_reduced": "CeB2Pt2C",
"formula_anonymous": "ABC2D2",
"energy": -44.42929675,
"energy_per_atom": -7.404882791666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.42929675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.747000Z",
"spacegroup": 139
},
{
"id": "mp-1211290",
"created_at": "2022-09-04T14:42:09.021046Z",
"structure_string": "La6 Ta2 Cl12 O8\n1.0\n6.502836 -11.263243 0.000000\n6.502836 11.263243 0.000000\n0.000000 0.000000 4.015426\nLa Ta Cl O\n6 2 12 8\ndirect\n0.281292 0.397331 0.250000 La\n0.718708 0.602669 0.750000 La\n0.602669 0.883961 0.250000 La\n0.397331 0.116039 0.750000 La\n0.116039 0.718708 0.250000 La\n0.883961 0.281292 0.750000 La\n0.666667 0.333333 0.250000 Ta\n0.333333 0.666667 0.750000 Ta\n0.070342 0.443377 0.250000 Cl\n0.929658 0.556623 0.750000 Cl\n0.556623 0.626965 0.250000 Cl\n0.443377 0.373035 0.750000 Cl\n0.373035 0.929658 0.250000 Cl\n0.626965 0.070342 0.750000 Cl\n0.248558 0.142874 0.250000 Cl\n0.751442 0.857126 0.750000 Cl\n0.857126 0.105684 0.250000 Cl\n0.142874 0.894316 0.750000 Cl\n0.894316 0.751442 0.250000 Cl\n0.105684 0.248558 0.750000 Cl\n0.509025 0.201225 0.250000 O\n0.490975 0.798775 0.750000 O\n0.798775 0.307800 0.250000 O\n0.201225 0.692200 0.750000 O\n0.692200 0.490975 0.250000 O\n0.307800 0.509025 0.750000 O\n0.333333 0.666667 0.250000 O\n0.666667 0.333333 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"La",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-La-O-Ta",
"density": 4.936866416624107,
"density_atomic": 0.047602542961391714,
"volume": 588.203870173691,
"volume_molar": 12.650880363438333,
"formula_full": "La6 Ta2 Cl12 O8",
"formula_reduced": "La3Ta(Cl3O2)2",
"formula_anonymous": "AB3C4D6",
"energy": -205.66900039,
"energy_per_atom": -7.3453214425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.80500039,
"band_gap": 3.5677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.136000Z",
"spacegroup": 176
}
]
}