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=-energy_per_atom&page=10118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10116",
"results": [
{
"id": "mp-999047",
"created_at": "2022-09-04T14:45:17.440876Z",
"structure_string": "Ti2 Mn1 Si1\n1.0\n0.000000 3.013048 3.013048\n3.013048 0.000000 3.013048\n3.013048 3.013048 0.000000\nTi Mn Si\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Ti",
"density": 5.425819378430244,
"density_atomic": 0.07311590242869902,
"volume": 54.70766094832393,
"volume_molar": 8.236430872029043,
"formula_full": "Ti2 Mn1 Si1",
"formula_reduced": "Ti2MnSi",
"formula_anonymous": "ABC2",
"energy": -31.71397654,
"energy_per_atom": -7.928494135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.78497654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0265733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.360000Z",
"spacegroup": 216
},
{
"id": "mp-1220276",
"created_at": "2022-09-04T14:44:58.855272Z",
"structure_string": "Nd3 Bi1 Ru4 O14\n1.0\n6.369549 -3.706538 0.000000\n6.369549 3.706538 0.000000\n4.212658 0.000000 6.046742\nNd Bi Ru O\n3 1 4 14\ndirect\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.419524 0.419524 0.830731 O\n0.830731 0.419524 0.419524 O\n0.419524 0.830731 0.419524 O\n0.827676 0.827676 0.419368 O\n0.419368 0.827676 0.827676 O\n0.827676 0.419368 0.827676 O\n0.580476 0.580476 0.169269 O\n0.169269 0.580476 0.580476 O\n0.580476 0.169269 0.580476 O\n0.172324 0.172324 0.580632 O\n0.580632 0.172324 0.172324 O\n0.172324 0.580632 0.172324 O\n0.125569 0.125569 0.125569 O\n0.874431 0.874431 0.874431 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Nd",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Nd-O-Ru",
"density": 7.3861261515792105,
"density_atomic": 0.07705380803199487,
"volume": 285.51476639369974,
"volume_molar": 7.815500510369897,
"formula_full": "Nd3 Bi1 Ru4 O14",
"formula_reduced": "Nd3Bi(Ru2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -174.42798542,
"energy_per_atom": -7.928544791818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.80998542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0855714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.988000Z",
"spacegroup": 166
},
{
"id": "mp-776001",
"created_at": "2022-09-04T14:44:40.508425Z",
"structure_string": "Li4 Nb3 V3 Sb2 O16\n1.0\n3.057644 5.312799 0.000000\n-3.057644 5.312799 0.000000\n0.000000 0.089364 10.628718\nLi Nb V Sb O\n4 3 3 2 16\ndirect\n0.666563 0.666563 0.098271 Li\n0.003775 0.003775 0.007849 Li\n0.002286 0.002286 0.506041 Li\n0.339067 0.339067 0.607672 Li\n0.824828 0.824828 0.773662 Nb\n0.169917 0.643724 0.278710 Nb\n0.643724 0.169917 0.278710 Nb\n0.340161 0.825826 0.784717 V\n0.825826 0.340161 0.784717 V\n0.169847 0.169847 0.289203 V\n0.658910 0.658910 0.489454 Sb\n0.330205 0.330205 0.983386 Sb\n0.317456 0.828708 0.396449 O\n0.513466 0.513466 0.684530 O\n0.676234 0.676234 0.892679 O\n0.994770 0.994770 0.687616 O\n0.998052 0.998052 0.189145 O\n0.828708 0.317456 0.396449 O\n0.515100 0.984783 0.679940 O\n0.984783 0.515100 0.679940 O\n0.156763 0.156763 0.888036 O\n0.844618 0.844618 0.397400 O\n0.009789 0.510360 0.177436 O\n0.510360 0.009789 0.177436 O\n0.337678 0.337678 0.404307 O\n0.156644 0.688788 0.895591 O\n0.491032 0.491032 0.167245 O\n0.688788 0.156644 0.895591 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"V",
"Sb",
"O"
],
"chemical_system": "Li-Nb-O-Sb-V",
"density": 4.610670738168928,
"density_atomic": 0.08108431391217143,
"volume": 345.31956489548554,
"volume_molar": 7.427010810652032,
"formula_full": "Li4 Nb3 V3 Sb2 O16",
"formula_reduced": "Li4Nb3V3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.00046855,
"energy_per_atom": -7.9285881625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.90846855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9989035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.828000Z",
"spacegroup": 8
},
{
"id": "mp-757123",
"created_at": "2022-09-04T14:39:16.472604Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000150 5.432026 0.000326\n-2.419191 0.000408 7.850758\n8.496116 0.000235 0.154620\nLi V Si O\n4 4 4 16\ndirect\n0.845689 0.969897 0.073676 Li\n0.154216 0.969903 0.573638 Li\n0.340656 0.503035 0.283903 Li\n0.659396 0.502937 0.783799 Li\n0.661456 0.863640 0.701488 V\n0.833965 0.368469 0.388609 V\n0.338518 0.863610 0.201441 V\n0.166175 0.368419 0.888588 V\n0.663155 0.247215 0.010793 Si\n0.336927 0.247197 0.510758 Si\n0.836200 0.740690 0.326497 Si\n0.163727 0.740650 0.826422 Si\n0.174009 0.884314 0.007168 O\n0.825868 0.884357 0.507184 O\n0.383445 0.324302 0.051025 O\n0.616629 0.324210 0.550943 O\n0.688090 0.814743 0.190934 O\n0.311879 0.814751 0.690835 O\n0.127569 0.700990 0.271501 O\n0.872273 0.700861 0.771442 O\n0.782305 0.214592 0.178122 O\n0.217888 0.214525 0.678089 O\n0.694848 0.570798 0.346276 O\n0.305161 0.570735 0.846217 O\n0.180369 0.381712 0.436550 O\n0.819692 0.381625 0.936455 O\n0.310042 0.054733 0.387567 O\n0.689854 0.054689 0.887682 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7338720195459287,
"density_atomic": 0.07684851385287296,
"volume": 364.3531747875594,
"volume_molar": 7.836378946155593,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.00192066,
"energy_per_atom": -7.928640023571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.20992066,
"band_gap": 1.9155,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0047437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.560000Z",
"spacegroup": 7
},
{
"id": "mp-13791",
"created_at": "2022-09-04T14:42:27.783176Z",
"structure_string": "Ba4 Na4 Nd4 Si12 O36\n1.0\n5.732243 0.000000 0.000000\n0.000000 11.692115 0.000000\n0.000000 0.000000 12.763100\nBa Na Nd Si O\n4 4 4 12 36\ndirect\n0.104047 0.618474 0.079655 Ba\n0.604047 0.881526 0.920345 Ba\n0.895953 0.118474 0.420345 Ba\n0.395953 0.381526 0.579655 Ba\n0.065391 0.287221 0.103964 Na\n0.565391 0.212779 0.896036 Na\n0.434609 0.712779 0.603964 Na\n0.934609 0.787221 0.396036 Na\n0.386573 0.027775 0.639885 Nd\n0.886573 0.472225 0.360115 Nd\n0.613427 0.527775 0.860115 Nd\n0.113427 0.972225 0.139885 Nd\n0.101059 0.087351 0.876878 Si\n0.600988 0.803502 0.186965 Si\n0.899012 0.196498 0.686965 Si\n0.100988 0.696498 0.813035 Si\n0.405036 0.653519 0.356026 Si\n0.905036 0.846481 0.643974 Si\n0.594964 0.153519 0.143974 Si\n0.094964 0.346481 0.856026 Si\n0.398941 0.912648 0.376878 Si\n0.898941 0.587352 0.623122 Si\n0.399012 0.303502 0.313035 Si\n0.601059 0.412648 0.123122 Si\n0.147096 0.942040 0.325444 O\n0.647096 0.557960 0.674556 O\n0.852904 0.442040 0.174556 O\n0.352904 0.057960 0.825444 O\n0.343298 0.684194 0.876679 O\n0.843298 0.815806 0.123321 O\n0.656702 0.184194 0.623321 O\n0.156702 0.315806 0.376679 O\n0.505398 0.501106 0.036815 O\n0.005398 0.998894 0.963185 O\n0.494602 0.001106 0.463185 O\n0.994602 0.498894 0.536815 O\n0.392144 0.777881 0.425150 O\n0.892144 0.722119 0.574850 O\n0.089283 0.818446 0.743852 O\n0.607856 0.277881 0.074850 O\n0.373174 0.812259 0.112107 O\n0.873174 0.687741 0.887893 O\n0.626826 0.312259 0.387893 O\n0.126826 0.187741 0.612107 O\n0.098780 0.596281 0.718767 O\n0.598780 0.903719 0.281233 O\n0.901220 0.096281 0.781233 O\n0.401220 0.403719 0.218767 O\n0.357706 0.373463 0.815719 O\n0.857706 0.126537 0.184281 O\n0.642294 0.873463 0.684281 O\n0.142294 0.626537 0.315719 O\n0.964024 0.439851 0.927959 O\n0.464024 0.060149 0.072041 O\n0.035976 0.939851 0.572041 O\n0.535976 0.560149 0.427959 O\n0.410717 0.181554 0.243852 O\n0.910717 0.318446 0.756148 O\n0.589283 0.681554 0.256148 O\n0.107856 0.222119 0.925150 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nd",
"Si",
"O"
],
"chemical_system": "Ba-Na-Nd-O-Si",
"density": 4.137209436520906,
"density_atomic": 0.07014188088128133,
"volume": 855.4090544214664,
"volume_molar": 8.585656221840953,
"formula_full": "Ba4 Na4 Nd4 Si12 O36",
"formula_reduced": "BaNaNd(SiO3)3",
"formula_anonymous": "ABCD3E9",
"energy": -475.71956074,
"energy_per_atom": -7.928659345666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.98756074,
"band_gap": 4.6972000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.22e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.217000Z",
"spacegroup": 19
},
{
"id": "mp-757596",
"created_at": "2022-09-04T14:41:10.306842Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.384106 0.000000 0.000000\n-1.455362 7.243411 0.000000\n-3.577107 -3.106951 6.317027\nLi Fe Si O\n2 2 6 16\ndirect\n0.742931 0.871440 0.754657 Li\n0.257069 0.128560 0.245343 Li\n0.834194 0.202313 0.173213 Fe\n0.165806 0.797687 0.826787 Fe\n0.552360 0.307031 0.783832 Si\n0.767144 0.351107 0.556372 Si\n0.164655 0.243404 0.838323 Si\n0.835345 0.756596 0.161677 Si\n0.232856 0.648893 0.443628 Si\n0.447640 0.692969 0.216168 Si\n0.678931 0.180594 0.897488 O\n0.934647 0.258548 0.688185 O\n0.681768 0.555379 0.932298 O\n0.875019 0.601655 0.669431 O\n0.541201 0.267763 0.560006 O\n0.105879 0.042683 0.880658 O\n0.296625 0.232127 0.718071 O\n0.685960 0.250215 0.309372 O\n0.314040 0.749785 0.690628 O\n0.703375 0.767873 0.281929 O\n0.894121 0.957317 0.119342 O\n0.458799 0.732237 0.439994 O\n0.124981 0.398345 0.330569 O\n0.318232 0.444621 0.067702 O\n0.065353 0.741452 0.311815 O\n0.321069 0.819406 0.102512 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.70344498939716,
"density_atomic": 0.0769519384044456,
"volume": 337.87323021479534,
"volume_molar": 7.82584673611301,
"formula_full": "Li2 Fe2 Si6 O16",
"formula_reduced": "LiFeSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -206.14527528,
"energy_per_atom": -7.928664433846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.64127528,
"band_gap": 2.8995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9979744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.921000Z",
"spacegroup": 2
},
{
"id": "mp-866298",
"created_at": "2022-09-04T14:46:01.493072Z",
"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n5.691537 0.000000 0.000000\n0.000000 6.914137 0.000000\n0.000000 2.972450 8.420604\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.250000 0.794317 0.533773 Ba\n0.750000 0.205683 0.466227 Ba\n0.750000 0.230600 0.998388 Na\n0.250000 0.769400 0.001612 Na\n0.750000 0.798448 0.265245 Sc\n0.250000 0.201552 0.734755 Sc\n0.750000 0.860179 0.843261 Si\n0.250000 0.139821 0.156739 Si\n0.750000 0.552742 0.680668 Si\n0.250000 0.447258 0.319332 Si\n0.750000 0.615007 0.847450 O\n0.250000 0.384993 0.152550 O\n0.991103 0.965728 0.748896 O\n0.491103 0.034272 0.251104 O\n0.008897 0.034272 0.251104 O\n0.508897 0.965728 0.748896 O\n0.750000 0.863496 0.024258 O\n0.250000 0.136504 0.975742 O\n0.750000 0.761771 0.523731 O\n0.250000 0.238229 0.476269 O\n0.513286 0.418877 0.686760 O\n0.013286 0.581123 0.313240 O\n0.486714 0.581123 0.313240 O\n0.986714 0.418877 0.686760 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sc",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Sc-Si",
"density": 3.7427303256925257,
"density_atomic": 0.07242699281364035,
"volume": 331.3681690713524,
"volume_molar": 8.314773989713178,
"formula_full": "Ba2 Na2 Sc2 Si4 O14",
"formula_reduced": "BaNaScSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -190.28857202,
"energy_per_atom": -7.9286905008333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.67057202,
"band_gap": 4.5947000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.231000Z",
"spacegroup": 11
},
{
"id": "mp-770520",
"created_at": "2022-09-04T14:40:39.663987Z",
"structure_string": "Li4 Ti2 Cr3 Fe3 O16\n1.0\n2.941387 5.088406 0.000000\n-2.941387 5.088406 0.000000\n0.000000 0.005557 9.448943\nLi Ti Cr Fe O\n4 2 3 3 16\ndirect\n0.329415 0.329415 0.895655 Li\n0.003442 0.003442 0.994524 Li\n0.001259 0.001259 0.494185 Li\n0.665444 0.665444 0.396722 Li\n0.338364 0.338364 0.485078 Ti\n0.666922 0.666922 0.999420 Ti\n0.169273 0.659756 0.213723 Cr\n0.659756 0.169273 0.213723 Cr\n0.829960 0.829960 0.713716 Cr\n0.170412 0.170412 0.217162 Fe\n0.339617 0.830248 0.714563 Fe\n0.830248 0.339617 0.714563 Fe\n0.171603 0.671212 0.598408 O\n0.480441 0.480441 0.343314 O\n0.330683 0.330683 0.103921 O\n0.000812 0.000812 0.308284 O\n0.003582 0.003582 0.806594 O\n0.671212 0.171603 0.598408 O\n0.038967 0.484514 0.349503 O\n0.484514 0.038967 0.349503 O\n0.832639 0.832639 0.091840 O\n0.163460 0.163460 0.601463 O\n0.514324 0.957110 0.837095 O\n0.957110 0.514324 0.837095 O\n0.662009 0.662009 0.609825 O\n0.338042 0.826653 0.092142 O\n0.519968 0.519968 0.834911 O\n0.826653 0.338042 0.092142 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-Ti",
"density": 4.1272853969049335,
"density_atomic": 0.09899445791761564,
"volume": 282.844116620164,
"volume_molar": 6.083311012230296,
"formula_full": "Li4 Ti2 Cr3 Fe3 O16",
"formula_reduced": "Li4Ti2Cr3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -222.00503063,
"energy_per_atom": -7.928751093928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.24803063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0008554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.351000Z",
"spacegroup": 8
},
{
"id": "mp-542021",
"created_at": "2022-09-04T14:41:07.617221Z",
"structure_string": "Sc4 Cr2 B4 Rh10\n1.0\n9.382791 0.000000 0.000000\n0.000000 9.382791 0.000000\n0.000000 0.000000 3.075986\nSc Cr B Rh\n4 2 4 10\ndirect\n0.824120 0.324120 0.000000 Sc\n0.324120 0.175880 0.000000 Sc\n0.675880 0.824120 0.000000 Sc\n0.175880 0.675880 0.000000 Sc\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.622659 0.122659 0.000000 B\n0.122659 0.377341 0.000000 B\n0.877341 0.622659 0.000000 B\n0.377341 0.877341 0.000000 B\n0.070671 0.218593 0.500000 Rh\n0.218593 0.929329 0.500000 Rh\n0.781407 0.070671 0.500000 Rh\n0.929329 0.781407 0.500000 Rh\n0.429329 0.718593 0.500000 Rh\n0.570671 0.281407 0.500000 Rh\n0.718593 0.570671 0.500000 Rh\n0.281407 0.429329 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sc",
"Cr",
"B",
"Rh"
],
"chemical_system": "B-Cr-Rh-Sc",
"density": 8.315667748471647,
"density_atomic": 0.07385528118927351,
"volume": 270.7998626224814,
"volume_molar": 8.153974452506228,
"formula_full": "Sc4 Cr2 B4 Rh10",
"formula_reduced": "Sc2CrB2Rh5",
"formula_anonymous": "AB2C2D5",
"energy": -158.57519936,
"energy_per_atom": -7.928759968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.57519936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6797285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.075000Z",
"spacegroup": 127
},
{
"id": "mp-19209",
"created_at": "2022-09-04T14:45:40.870943Z",
"structure_string": "Li2 Al2 Mo4 O16\n1.0\n6.725949 0.000000 0.000000\n-1.846645 6.890156 0.000000\n-2.621125 -0.833185 6.829160\nLi Al Mo O\n2 2 4 16\ndirect\n0.734804 0.554556 0.252169 Li\n0.265196 0.445444 0.747831 Li\n0.088619 0.900421 0.175710 Al\n0.911381 0.099579 0.824290 Al\n0.835738 0.578681 0.793162 Mo\n0.164262 0.421319 0.206838 Mo\n0.323310 0.969299 0.710799 Mo\n0.676690 0.030701 0.289201 Mo\n0.812368 0.867950 0.219457 O\n0.187632 0.132050 0.780543 O\n0.925862 0.848851 0.892671 O\n0.074138 0.151149 0.107329 O\n0.589048 0.486784 0.830799 O\n0.410952 0.513216 0.169201 O\n0.242770 0.421290 0.458772 O\n0.757230 0.578710 0.541228 O\n0.758373 0.040727 0.550516 O\n0.241627 0.959273 0.449484 O\n0.773998 0.271467 0.239303 O\n0.226002 0.728533 0.760697 O\n0.021409 0.624250 0.151129 O\n0.978591 0.375750 0.848871 O\n0.378332 0.943237 0.164672 O\n0.621668 0.056763 0.835328 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Li-Mo-O",
"density": 3.7126519138141463,
"density_atomic": 0.07583353985496163,
"volume": 316.48265458663974,
"volume_molar": 7.9412628917466845,
"formula_full": "Li2 Al2 Mo4 O16",
"formula_reduced": "LiAl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -190.29087361,
"energy_per_atom": -7.928786400416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.49087361,
"band_gap": 3.6252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.809000Z",
"spacegroup": 2
},
{
"id": "mp-28503",
"created_at": "2022-09-04T14:41:55.662347Z",
"structure_string": "Al20 Si4 O38\n1.0\n2.959714 -15.145780 0.000000\n2.959714 15.145780 0.000000\n0.000000 0.000000 7.688313\nAl Si O\n20 4 38\ndirect\n0.302081 0.183451 0.993181 Al\n0.697919 0.816549 0.493181 Al\n0.816549 0.697919 0.993181 Al\n0.183451 0.302081 0.493181 Al\n0.970275 0.029725 0.838670 Al\n0.029725 0.970275 0.338670 Al\n0.475477 0.524523 0.820228 Al\n0.524523 0.475477 0.320228 Al\n0.219113 0.780887 0.824329 Al\n0.780887 0.219113 0.324329 Al\n0.144873 0.855127 0.188762 Al\n0.855127 0.144873 0.688762 Al\n0.398733 0.601267 0.162869 Al\n0.601267 0.398733 0.662869 Al\n0.898400 0.101600 0.169761 Al\n0.101600 0.898400 0.669761 Al\n0.935273 0.557406 0.508390 Al\n0.064727 0.442594 0.008390 Al\n0.442594 0.064727 0.508390 Al\n0.557406 0.935273 0.008390 Al\n0.380707 0.619293 0.784102 Si\n0.619293 0.380707 0.284102 Si\n0.242559 0.757441 0.185880 Si\n0.757441 0.242559 0.685880 Si\n0.076316 0.923684 0.471053 O\n0.923684 0.076316 0.971053 O\n0.803823 0.196177 0.552933 O\n0.196177 0.803823 0.052933 O\n0.579603 0.420397 0.438565 O\n0.420397 0.579603 0.938565 O\n0.721540 0.784609 0.709910 O\n0.278460 0.215391 0.209910 O\n0.215391 0.278460 0.709910 O\n0.784609 0.721540 0.209910 O\n0.973065 0.514256 0.703446 O\n0.026935 0.485744 0.203446 O\n0.485744 0.026935 0.703446 O\n0.514256 0.973065 0.203446 O\n0.883236 0.581456 0.306919 O\n0.116764 0.418544 0.806919 O\n0.418544 0.116764 0.306919 O\n0.581456 0.883236 0.806919 O\n0.163788 0.346665 0.280280 O\n0.836212 0.653335 0.780280 O\n0.653335 0.836212 0.280280 O\n0.346665 0.163788 0.780280 O\n0.024678 0.975322 0.919213 O\n0.975322 0.024678 0.419213 O\n0.163952 0.836048 0.638496 O\n0.836048 0.163952 0.138496 O\n0.657077 0.342923 0.595164 O\n0.342923 0.657077 0.095164 O\n0.401196 0.598804 0.590370 O\n0.598804 0.401196 0.090370 O\n0.901868 0.098132 0.565212 O\n0.098132 0.901868 0.065212 O\n0.215993 0.784007 0.381641 O\n0.784007 0.215993 0.881641 O\n0.728595 0.271405 0.446803 O\n0.271405 0.728595 0.946803 O\n0.474197 0.525803 0.426695 O\n0.525803 0.474197 0.926695 O\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 3.03528835966448,
"density_atomic": 0.08994753109412827,
"volume": 689.2907370088708,
"volume_molar": 6.695170714244454,
"formula_full": "Al20 Si4 O38",
"formula_reduced": "Al10Si2O19",
"formula_anonymous": "A2B10C19",
"energy": -491.58733203,
"energy_per_atom": -7.9288279359677425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.48133203,
"band_gap": 3.3187999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.947000Z",
"spacegroup": 36
},
{
"id": "mp-1202821",
"created_at": "2022-09-04T14:40:32.558239Z",
"structure_string": "Sr6 B12 O22 F4\n1.0\n8.333997 0.000000 0.000000\n0.000000 6.465377 0.000000\n0.000000 1.929836 9.294579\nSr B O F\n6 12 22 4\ndirect\n0.260277 0.981178 0.236652 Sr\n0.760277 0.018822 0.763348 Sr\n0.614092 0.561001 0.468264 Sr\n0.114092 0.438999 0.531736 Sr\n0.102363 0.545541 0.950433 Sr\n0.602363 0.454459 0.049567 Sr\n0.618883 0.931138 0.143038 B\n0.118883 0.068862 0.856962 B\n0.396493 0.898000 0.935771 B\n0.896493 0.102000 0.064229 B\n0.159419 0.895336 0.627123 B\n0.659419 0.104664 0.372877 B\n0.901438 0.327402 0.265946 B\n0.401438 0.672598 0.734054 B\n0.942522 0.992480 0.444048 B\n0.442522 0.007520 0.555952 B\n0.877141 0.729268 0.209339 B\n0.377141 0.270732 0.790661 B\n0.959079 0.546530 0.270567 O\n0.459079 0.453470 0.729433 O\n0.047400 0.841450 0.515335 O\n0.547400 0.158550 0.484665 O\n0.004478 0.182714 0.372101 O\n0.504478 0.817286 0.627899 O\n0.732231 0.304718 0.306462 O\n0.232231 0.695282 0.693538 O\n0.781546 0.947873 0.449292 O\n0.281546 0.052127 0.550709 O\n0.964211 0.909942 0.164512 O\n0.464211 0.090058 0.835488 O\n0.065069 0.991856 0.726109 O\n0.565069 0.008144 0.273891 O\n0.220446 0.921153 0.956303 O\n0.720446 0.078847 0.043697 O\n0.471863 0.870429 0.078052 O\n0.971863 0.129571 0.921948 O\n0.712326 0.727107 0.197304 O\n0.212326 0.272893 0.802696 O\n0.931122 0.292926 0.121564 O\n0.431122 0.707074 0.878436 O\n0.317836 0.338286 0.103507 F\n0.817836 0.661714 0.896493 F\n0.332936 0.623401 0.387872 F\n0.832936 0.376599 0.612128 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sr",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Sr",
"density": 3.592311634030773,
"density_atomic": 0.0878568766169166,
"volume": 500.8145257866807,
"volume_molar": 6.8544899294091834,
"formula_full": "Sr6 B12 O22 F4",
"formula_reduced": "Sr3B6O11F2",
"formula_anonymous": "A2B3C6D11",
"energy": -348.86896851,
"energy_per_atom": -7.928840193409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.90696851,
"band_gap": 5.4177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.606000Z",
"spacegroup": 4
}
]
}