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=10243",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10241",
"results": [
{
"id": "mp-766526",
"created_at": "2022-09-04T14:46:32.543127Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n8.851870 0.000000 0.000000\n-2.729533 8.460543 0.000000\n-1.527319 -2.156311 10.095872\nLi Mn B O\n11 12 12 36\ndirect\n0.721180 0.739079 0.021655 Li\n0.971046 0.988330 0.270822 Li\n0.062856 0.345318 0.045760 Li\n0.563325 0.845715 0.545477 Li\n0.340897 0.040964 0.061179 Li\n0.591232 0.291098 0.309084 Li\n0.840303 0.541143 0.556498 Li\n0.470364 0.487819 0.770718 Li\n0.221315 0.237604 0.519279 Li\n0.813097 0.095855 0.796184 Li\n0.091397 0.791278 0.808469 Li\n0.936881 0.928560 0.566741 Mn\n0.433858 0.430015 0.070670 Mn\n0.680880 0.678448 0.317491 Mn\n0.984880 0.352745 0.335183 Mn\n0.728299 0.101078 0.087054 Mn\n0.086502 0.719830 0.098419 Mn\n0.334987 0.964226 0.348601 Mn\n0.476916 0.849086 0.835578 Mn\n0.231172 0.597758 0.580595 Mn\n0.834405 0.474680 0.845007 Mn\n0.584915 0.223151 0.596560 Mn\n0.188916 0.178199 0.818315 Mn\n0.790898 0.459474 0.125308 B\n0.459156 0.797094 0.123538 B\n0.291192 0.957456 0.624362 B\n0.036937 0.708286 0.376463 B\n0.999073 0.998503 0.999921 B\n0.505684 0.500699 0.504154 B\n0.248075 0.241397 0.248138 B\n0.750112 0.750967 0.750330 B\n0.959182 0.291529 0.624683 B\n0.709074 0.043235 0.373434 B\n0.541275 0.208844 0.875734 B\n0.209429 0.542779 0.873520 B\n0.882630 0.963293 0.077764 O\n0.830677 0.578203 0.049929 O\n0.497164 0.911061 0.044944 O\n0.546223 0.692058 0.132214 O\n0.799088 0.941313 0.379593 O\n0.878404 0.353532 0.130880 O\n0.909055 0.699872 0.442703 O\n0.665434 0.448000 0.193262 O\n0.334320 0.794552 0.189673 O\n0.078739 0.826700 0.299642 O\n0.991323 0.408862 0.549835 O\n0.742324 0.161676 0.299013 O\n0.762717 0.878329 0.684808 O\n0.251195 0.351202 0.168823 O\n0.529250 0.632625 0.447803 O\n0.357635 0.155617 0.247500 O\n0.855224 0.662075 0.740430 O\n0.606048 0.406001 0.491844 O\n0.382799 0.856048 0.633830 O\n0.121737 0.604673 0.386294 O\n0.166940 0.946716 0.693358 O\n0.583457 0.026246 0.443137 O\n0.835035 0.275307 0.695433 O\n0.384305 0.459387 0.578227 O\n0.632854 0.712250 0.827162 O\n0.132887 0.209555 0.328374 O\n0.325748 0.070867 0.543904 O\n0.577621 0.325512 0.798648 O\n0.241553 0.659787 0.797657 O\n0.104160 0.909611 0.992104 O\n0.299608 0.440475 0.880235 O\n0.049809 0.188894 0.630473 O\n0.630945 0.104705 0.882512 O\n0.416523 0.196328 0.944404 O\n0.084995 0.527703 0.944202 O\n0.008651 0.121656 0.929608 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.165423263366163,
"density_atomic": 0.09390338518318608,
"volume": 756.0962776953534,
"volume_molar": 6.413124242807698,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.545641,
"energy_per_atom": -7.979516070422536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.797641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.9248536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.845000Z",
"spacegroup": 1
},
{
"id": "mp-3871",
"created_at": "2022-09-04T14:41:57.479868Z",
"structure_string": "Ti4 Sn2 C2\n1.0\n1.587211 -2.749131 0.000000\n1.587211 2.749131 0.000000\n0.000000 0.000000 13.800438\nTi Sn C\n4 2 2\ndirect\n0.333333 0.666667 0.080836 Ti\n0.333333 0.666667 0.419164 Ti\n0.666667 0.333333 0.580836 Ti\n0.666667 0.333333 0.919164 Ti\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"C"
],
"chemical_system": "C-Sn-Ti",
"density": 6.244640856710579,
"density_atomic": 0.06642583483187404,
"volume": 120.43506897953576,
"volume_molar": 9.065961722938424,
"formula_full": "Ti4 Sn2 C2",
"formula_reduced": "Ti2SnC",
"formula_anonymous": "ABC2",
"energy": -63.83622398,
"energy_per_atom": -7.9795279975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.83622398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.371000Z",
"spacegroup": 194
},
{
"id": "mp-615173",
"created_at": "2022-09-04T14:45:16.175660Z",
"structure_string": "Cu1 Bi1 W2 O8\n1.0\n5.163723 0.000000 0.000000\n-2.434208 5.614316 0.000000\n-0.194158 -2.268985 5.827509\nCu Bi W O\n1 1 2 8\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Bi\n0.756299 0.018765 0.341546 W\n0.243701 0.981235 0.658454 W\n0.975695 0.813825 0.340681 O\n0.469919 0.800393 0.526139 O\n0.995630 0.251483 0.231439 O\n0.509071 0.232824 0.924850 O\n0.490929 0.767176 0.075150 O\n0.024305 0.186175 0.659319 O\n0.530081 0.199607 0.473861 O\n0.004370 0.748517 0.768561 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Cu-O-W",
"density": 7.550601702463331,
"density_atomic": 0.07102945834631465,
"volume": 168.9439885841762,
"volume_molar": 8.478370665081185,
"formula_full": "Cu1 Bi1 W2 O8",
"formula_reduced": "CuBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -95.75442366,
"energy_per_atom": -7.979535305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.38242366,
"band_gap": 1.3224999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.216000Z",
"spacegroup": 2
},
{
"id": "mp-35208",
"created_at": "2022-09-04T14:43:11.382789Z",
"structure_string": "Nd1 O1 F1\n1.0\n0.000000 2.827206 2.827206\n2.827206 0.000000 2.827206\n2.827206 2.827206 0.000000\nNd O F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 F\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nd",
"O",
"F"
],
"chemical_system": "F-Nd-O",
"density": 6.585385433268296,
"density_atomic": 0.06637719526077944,
"volume": 45.19624531006091,
"volume_molar": 9.072605036022555,
"formula_full": "Nd1 O1 F1",
"formula_reduced": "NdOF",
"formula_anonymous": "ABC",
"energy": -23.93866624,
"energy_per_atom": -7.979555413333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.78966624,
"band_gap": 5.2617,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.122000Z",
"spacegroup": 216
},
{
"id": "mp-1105738",
"created_at": "2022-09-04T14:39:40.903782Z",
"structure_string": "Zr10 Sb6 C2\n1.0\n4.223273 -7.314924 0.000000\n4.223273 7.314924 0.000000\n0.000000 0.000000 5.890364\nZr Sb C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.780201 0.780201 0.250000 Zr\n0.219799 0.000000 0.250000 Zr\n0.000000 0.219799 0.250000 Zr\n0.219799 0.219799 0.750000 Zr\n0.780201 0.000000 0.750000 Zr\n0.000000 0.780201 0.750000 Zr\n0.404935 0.404935 0.250000 Sb\n0.595065 0.000000 0.250000 Sb\n0.000000 0.595065 0.250000 Sb\n0.595065 0.595065 0.750000 Sb\n0.404935 0.000000 0.750000 Sb\n0.000000 0.404935 0.750000 Sb\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"C"
],
"chemical_system": "C-Sb-Zr",
"density": 7.605137352595021,
"density_atomic": 0.049458552532454125,
"volume": 363.9410997357557,
"volume_molar": 12.176136283099552,
"formula_full": "Zr10 Sb6 C2",
"formula_reduced": "Zr5Sb3C",
"formula_anonymous": "AB3C5",
"energy": -143.63249215,
"energy_per_atom": -7.979582897222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.48049215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.506000Z",
"spacegroup": 193
},
{
"id": "mp-540050",
"created_at": "2022-09-04T14:48:24.743191Z",
"structure_string": "Fe12 P12 O44\n1.0\n9.737216 0.000000 0.000000\n0.000000 9.732999 0.000000\n0.000000 5.271629 9.143144\nFe P O\n12 12 44\ndirect\n0.876017 0.728299 0.632756 Fe\n0.637102 0.111662 0.377296 Fe\n0.370731 0.081279 0.232783 Fe\n0.376017 0.271701 0.867244 Fe\n0.870731 0.918721 0.267217 Fe\n0.862898 0.111662 0.877296 Fe\n0.137102 0.888338 0.122704 Fe\n0.129269 0.081279 0.732783 Fe\n0.623983 0.728299 0.132756 Fe\n0.629269 0.918721 0.767217 Fe\n0.362898 0.888338 0.622704 Fe\n0.123983 0.271701 0.367244 Fe\n0.571263 0.593905 0.741833 P\n0.085296 0.236236 0.071532 P\n0.071263 0.406095 0.758167 P\n0.161410 0.894200 0.438328 P\n0.661410 0.105800 0.061672 P\n0.414704 0.236236 0.571532 P\n0.585296 0.763764 0.428468 P\n0.338590 0.894200 0.938328 P\n0.838590 0.105800 0.561672 P\n0.928737 0.593905 0.241833 P\n0.914704 0.763764 0.928468 P\n0.428737 0.406095 0.258167 P\n0.522722 0.742688 0.747076 O\n0.225078 0.767740 0.581147 O\n0.727531 0.584990 0.752855 O\n0.529011 0.621729 0.580256 O\n0.041580 0.264655 0.194447 O\n0.492517 0.446765 0.847651 O\n0.992517 0.553235 0.652349 O\n0.029011 0.378271 0.919744 O\n0.213954 0.059430 0.418106 O\n0.227531 0.415010 0.747145 O\n0.242995 0.232118 0.053792 O\n0.723923 0.101725 0.199772 O\n0.725078 0.232260 0.918853 O\n0.502159 0.120681 0.056841 O\n0.514701 0.916700 0.413594 O\n0.014701 0.083300 0.086406 O\n0.002159 0.879319 0.443159 O\n0.022722 0.257312 0.752924 O\n0.458420 0.264655 0.694447 O\n0.223923 0.898275 0.300228 O\n0.286046 0.059430 0.918106 O\n0.742995 0.767882 0.446208 O\n0.257005 0.232118 0.553792 O\n0.713954 0.940570 0.081894 O\n0.776077 0.101725 0.699772 O\n0.541580 0.735345 0.305553 O\n0.977278 0.742688 0.247076 O\n0.997841 0.120681 0.556841 O\n0.985299 0.916700 0.913594 O\n0.485299 0.083300 0.586406 O\n0.497841 0.879319 0.943159 O\n0.274922 0.767740 0.081147 O\n0.276077 0.898275 0.800228 O\n0.757005 0.767882 0.946208 O\n0.772469 0.584990 0.252855 O\n0.786046 0.940570 0.581894 O\n0.970989 0.621729 0.080256 O\n0.007483 0.446765 0.347651 O\n0.507483 0.553235 0.152349 O\n0.958420 0.735345 0.805553 O\n0.470989 0.378271 0.419744 O\n0.272469 0.415010 0.247145 O\n0.774922 0.232260 0.418853 O\n0.477278 0.257312 0.252924 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.3455400375083273,
"density_atomic": 0.07847509862291578,
"volume": 866.516910373695,
"volume_molar": 7.673951184103965,
"formula_full": "Fe12 P12 O44",
"formula_reduced": "Fe3P3O11",
"formula_anonymous": "A3B3C11",
"energy": -542.61636631,
"energy_per_atom": -7.979652445735294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.31636631,
"band_gap": 1.3814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.774000Z",
"spacegroup": 14
},
{
"id": "mp-766525",
"created_at": "2022-09-04T14:47:36.311514Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n9.100143 0.000000 0.000000\n-4.522717 -7.912814 0.000000\n-4.512049 2.216294 -10.500495\nLi Mn B O\n11 12 12 36\ndirect\n0.509963 0.924089 0.086037 Li\n0.429147 0.553575 0.332373 Li\n0.175003 0.256440 0.082796 Li\n0.093094 0.887005 0.333877 Li\n0.164263 0.757233 0.583356 Li\n0.841566 0.589977 0.082817 Li\n0.765659 0.221143 0.335466 Li\n0.124312 0.385532 0.831324 Li\n0.790817 0.721070 0.831772 Li\n0.498213 0.423962 0.581816 Li\n0.455681 0.053438 0.830568 Li\n0.188977 0.929893 0.116576 Mn\n0.790285 0.900010 0.372864 Mn\n0.524550 0.598888 0.117926 Mn\n0.139123 0.728360 0.866290 Mn\n0.458218 0.228531 0.367348 Mn\n0.853645 0.413123 0.617841 Mn\n0.127901 0.565709 0.367906 Mn\n0.535859 0.775796 0.614060 Mn\n0.856605 0.263192 0.117127 Mn\n0.473779 0.399113 0.867737 Mn\n0.180037 0.102223 0.618161 Mn\n0.805990 0.066552 0.863542 Mn\n0.461780 0.901927 0.368440 B\n0.191306 0.597594 0.124219 B\n0.864031 0.754132 0.621910 B\n0.858616 0.931538 0.125051 B\n0.800089 0.570713 0.375322 B\n0.525492 0.265132 0.124850 B\n0.480519 0.739413 0.874391 B\n0.207727 0.441384 0.626440 B\n0.143970 0.071301 0.874199 B\n0.133370 0.238560 0.374187 B\n0.810928 0.403855 0.874639 B\n0.523909 0.097882 0.624833 B\n0.334152 0.957198 0.332508 O\n0.255827 0.751060 0.079643 O\n0.411035 0.741422 0.404873 O\n0.276931 0.503852 0.139765 O\n0.709166 0.873418 0.159389 O\n0.913186 0.903252 0.571567 O\n0.700689 0.669891 0.637743 O\n0.069003 0.907399 0.904307 O\n0.673332 0.626294 0.331784 O\n0.985426 0.692306 0.657890 O\n0.942814 0.836589 0.139188 O\n0.374416 0.205480 0.157577 O\n0.590124 0.419331 0.081020 O\n0.982187 0.674833 0.389246 O\n0.743165 0.407268 0.407742 O\n0.949410 0.455959 0.831386 O\n0.417360 0.845051 0.889018 O\n0.646513 0.039127 0.661213 O\n0.610141 0.171350 0.138152 O\n0.039884 0.538823 0.156203 O\n0.254950 0.592822 0.578802 O\n0.050977 0.356282 0.646854 O\n0.405294 0.576504 0.907248 O\n0.633018 0.000917 0.367372 O\n0.619511 0.792913 0.831450 O\n0.086372 0.179308 0.892983 O\n0.006820 0.294217 0.330981 O\n0.326244 0.374482 0.656203 O\n0.922861 0.084618 0.080169 O\n0.315514 0.342621 0.388050 O\n0.075927 0.075821 0.407395 O\n0.280828 0.125941 0.828094 O\n0.750400 0.511672 0.889430 O\n0.572591 0.252198 0.579227 O\n0.356840 0.008020 0.636689 O\n0.734442 0.241185 0.906561 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1653369187556977,
"density_atomic": 0.09390082374020028,
"volume": 756.1169026209925,
"volume_molar": 6.413299181125113,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -566.55546214,
"energy_per_atom": -7.979654396338028,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.80746214,
"band_gap": 0.0436,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.9599442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.056000Z",
"spacegroup": 1
},
{
"id": "mp-530444",
"created_at": "2022-09-04T14:40:21.788141Z",
"structure_string": "Mg10 Mn20 O40\n1.0\n2.933214 23.237775 0.000000\n-2.933214 23.237775 0.000000\n0.000000 0.706952 5.827946\nMg Mn O\n10 20 40\ndirect\n0.400953 0.400953 0.599988 Mg\n0.451662 0.451662 0.047961 Mg\n0.850280 0.850280 0.649067 Mg\n0.198367 0.198367 0.801608 Mg\n0.248786 0.248786 0.249991 Mg\n0.646297 0.646297 0.843240 Mg\n0.799581 0.799581 0.200819 Mg\n0.049634 0.049634 0.440244 Mg\n0.123643 0.123643 0.124314 Mg\n0.526367 0.526367 0.723803 Mg\n0.726271 0.228867 0.526494 Mn\n0.125696 0.625578 0.124648 Mn\n0.228867 0.726271 0.526494 Mn\n0.926358 0.926358 0.325397 Mn\n0.926204 0.926204 0.824953 Mn\n0.524397 0.024052 0.725164 Mn\n0.625578 0.125696 0.124648 Mn\n0.324940 0.324940 0.924997 Mn\n0.324935 0.324935 0.424908 Mn\n0.922434 0.422737 0.322403 Mn\n0.024052 0.524397 0.725164 Mn\n0.600535 0.600535 0.410773 Mn\n0.723248 0.723248 0.524996 Mn\n0.723512 0.723512 0.024508 Mn\n0.323984 0.826345 0.924936 Mn\n0.422737 0.922434 0.322403 Mn\n0.003397 0.003397 0.006554 Mn\n0.123349 0.123349 0.622730 Mn\n0.826345 0.323984 0.924936 Mn\n0.527283 0.527283 0.232494 Mn\n0.477656 0.477656 0.297088 O\n0.479446 0.479446 0.755090 O\n0.150474 0.700762 0.075256 O\n0.152402 0.701695 0.575331 O\n0.876268 0.876268 0.899195 O\n0.876272 0.876272 0.348765 O\n0.976337 0.976337 0.751807 O\n0.975090 0.975090 0.305490 O\n0.549058 0.099443 0.675567 O\n0.550340 0.100802 0.174396 O\n0.700762 0.150474 0.075256 O\n0.701695 0.152402 0.575331 O\n0.274803 0.274803 0.499845 O\n0.274802 0.274802 0.949401 O\n0.374951 0.374951 0.350013 O\n0.374945 0.374945 0.900539 O\n0.947731 0.497396 0.274592 O\n0.948926 0.499521 0.774515 O\n0.099443 0.549058 0.675567 O\n0.100802 0.550340 0.174396 O\n0.672703 0.672703 0.095504 O\n0.673972 0.673972 0.547855 O\n0.773529 0.773529 0.950843 O\n0.773519 0.773519 0.500981 O\n0.352738 0.884086 0.868224 O\n0.350976 0.900187 0.382847 O\n0.497396 0.947731 0.274592 O\n0.499521 0.948926 0.774515 O\n0.073887 0.073887 0.704329 O\n0.077179 0.077179 0.145666 O\n0.172779 0.172779 0.550273 O\n0.170851 0.170851 0.095414 O\n0.754352 0.296181 0.467290 O\n0.763639 0.301217 0.982747 O\n0.884086 0.352738 0.868224 O\n0.900187 0.350976 0.382847 O\n0.576467 0.576467 0.141232 O\n0.572852 0.572852 0.708775 O\n0.296181 0.754352 0.467290 O\n0.301217 0.763639 0.982747 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.142115879629129,
"density_atomic": 0.08810777493778298,
"volume": 794.481531844724,
"volume_molar": 6.834970879984787,
"formula_full": "Mg10 Mn20 O40",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -558.57639282,
"energy_per_atom": -7.979662754571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.73639282,
"band_gap": 0.3109000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9999459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.967000Z",
"spacegroup": 8
},
{
"id": "mp-1520399",
"created_at": "2022-09-04T14:48:23.963214Z",
"structure_string": "Ba1 Na1 Dy1 W1 O6\n1.0\n-0.000000 -4.201549 -4.201549\n4.201549 0.000000 -4.201549\n4.201549 -4.201549 -0.000000\nBa Na Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.732782 0.267218 0.267218 O\n0.267218 0.732782 0.732782 O\n0.732782 0.267218 0.732782 O\n0.267218 0.732782 0.267218 O\n0.732782 0.732782 0.267218 O\n0.267218 0.267218 0.732782 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Dy",
"W",
"O"
],
"chemical_system": "Ba-Dy-Na-O-W",
"density": 6.7461850239770795,
"density_atomic": 0.06741269753873647,
"volume": 148.34000663233854,
"volume_molar": 8.933244002792764,
"formula_full": "Ba1 Na1 Dy1 W1 O6",
"formula_reduced": "BaNaDyWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.79713326,
"energy_per_atom": -7.979713326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.23713326,
"band_gap": 2.8635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:49.123000Z",
"spacegroup": 216
},
{
"id": "mp-17306",
"created_at": "2022-09-04T14:43:00.671646Z",
"structure_string": "K2 Mo6 P4 O28\n1.0\n6.507849 0.000000 0.000000\n0.000000 8.350867 -3.231126\n0.000000 0.007540 10.816142\nK Mo P O\n2 6 4 28\ndirect\n0.249999 0.511412 0.747641 K\n0.750000 0.488588 0.252360 K\n0.249999 0.840466 0.377930 Mo\n0.750000 0.159534 0.622070 Mo\n0.249999 0.239944 0.325795 Mo\n0.750000 0.760057 0.674205 Mo\n0.249999 0.227333 0.004748 Mo\n0.750000 0.772667 0.995253 Mo\n0.750000 0.144957 0.935160 P\n0.249999 0.855042 0.064840 P\n0.750000 0.111174 0.301257 P\n0.249999 0.888827 0.698744 P\n0.249999 0.947389 0.580141 O\n0.750000 0.052611 0.419860 O\n0.249999 0.793968 0.181012 O\n0.750000 0.206033 0.818987 O\n0.534770 0.275262 0.629975 O\n0.034770 0.724737 0.370025 O\n0.465229 0.724737 0.370025 O\n0.965229 0.275262 0.629975 O\n0.061400 0.779886 0.691468 O\n0.561401 0.220114 0.308533 O\n0.938600 0.220114 0.308533 O\n0.438600 0.779886 0.691468 O\n0.750000 0.617699 0.052068 O\n0.249999 0.382301 0.947932 O\n0.750000 0.965065 0.172110 O\n0.249999 0.034935 0.827890 O\n0.438529 0.785663 0.975563 O\n0.938530 0.214336 0.024436 O\n0.561471 0.214336 0.024436 O\n0.061471 0.785663 0.975563 O\n0.249999 0.065709 0.384880 O\n0.249999 0.343147 0.201105 O\n0.750000 0.960206 0.886218 O\n0.249999 0.039794 0.113782 O\n0.750000 0.595169 0.531378 O\n0.249999 0.404831 0.468621 O\n0.750000 0.934292 0.615119 O\n0.750000 0.656853 0.798895 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 3.4616248942707637,
"density_atomic": 0.06803015371099665,
"volume": 587.9745644839584,
"volume_molar": 8.852163976555236,
"formula_full": "K2 Mo6 P4 O28",
"formula_reduced": "KMo3(PO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -319.18879439,
"energy_per_atom": -7.97971985975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.74079439,
"band_gap": 2.1257,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.980000Z",
"spacegroup": 11
},
{
"id": "mp-736122",
"created_at": "2022-09-04T14:45:27.715528Z",
"structure_string": "Ba18 Ca6 Zr6 W6 O54\n1.0\n3.016281 -5.224351 0.000000\n3.016281 5.224351 0.000000\n0.000000 0.000000 45.282760\nBa Ca Zr W O\n18 6 6 6 54\ndirect\n0.000000 0.000000 0.030545 Ba\n0.333333 0.666667 0.138797 Ba\n0.666667 0.333333 0.249840 Ba\n0.666667 0.333333 0.083389 Ba\n0.000000 0.000000 0.356987 Ba\n0.000000 0.000000 0.194720 Ba\n0.333333 0.666667 0.301879 Ba\n0.333333 0.666667 0.471580 Ba\n0.666667 0.333333 0.416572 Ba\n0.666667 0.333333 0.586734 Ba\n0.000000 0.000000 0.693297 Ba\n0.000000 0.000000 0.532510 Ba\n0.333333 0.666667 0.640268 Ba\n0.333333 0.666667 0.803509 Ba\n0.666667 0.333333 0.748221 Ba\n0.666667 0.333333 0.916039 Ba\n0.000000 0.000000 0.861597 Ba\n0.333333 0.666667 0.974456 Ba\n0.666667 0.333333 0.995806 Ca\n0.000000 0.000000 0.109624 Ca\n0.666667 0.333333 0.336532 Ca\n0.333333 0.666667 0.223509 Ca\n0.000000 0.000000 0.447416 Ca\n0.333333 0.666667 0.885024 Ca\n0.333333 0.666667 0.053339 Zr\n0.666667 0.333333 0.166624 Zr\n0.000000 0.000000 0.280332 Zr\n0.666667 0.333333 0.666738 Zr\n0.333333 0.666667 0.560274 Zr\n0.000000 0.000000 0.774970 Zr\n0.333333 0.666667 0.395052 W\n0.666667 0.333333 0.506431 W\n0.000000 0.000000 0.613674 W\n0.333333 0.666667 0.720192 W\n0.666667 0.333333 0.827475 W\n0.000000 0.000000 0.938255 W\n0.169585 0.339171 0.078829 O\n0.016367 0.508183 0.023152 O\n0.491817 0.508183 0.023152 O\n0.169585 0.830415 0.078829 O\n0.660829 0.830415 0.078829 O\n0.491817 0.983633 0.023152 O\n0.505604 0.011207 0.193844 O\n0.344358 0.172179 0.139242 O\n0.827821 0.172179 0.139242 O\n0.505604 0.494396 0.193844 O\n0.988793 0.494396 0.193844 O\n0.827821 0.655642 0.139242 O\n0.842167 0.684333 0.310532 O\n0.672337 0.836169 0.254369 O\n0.842167 0.157833 0.310532 O\n0.163831 0.836169 0.254369 O\n0.315667 0.157833 0.310532 O\n0.163831 0.327663 0.254369 O\n0.183970 0.367941 0.424055 O\n0.020919 0.510459 0.373298 O\n0.183970 0.816030 0.424055 O\n0.489541 0.510459 0.373298 O\n0.632059 0.816030 0.424055 O\n0.489541 0.979081 0.373298 O\n0.357120 0.178560 0.485304 O\n0.507675 0.015350 0.535011 O\n0.821440 0.178560 0.485304 O\n0.507675 0.492325 0.535011 O\n0.821440 0.642880 0.485304 O\n0.984650 0.492325 0.535011 O\n0.657587 0.828793 0.587708 O\n0.835694 0.671388 0.640282 O\n0.171207 0.828793 0.587708 O\n0.835694 0.164306 0.640282 O\n0.328612 0.164306 0.640282 O\n0.171207 0.342413 0.587708 O\n0.011432 0.505716 0.693932 O\n0.169238 0.338476 0.743467 O\n0.169238 0.830762 0.743467 O\n0.494284 0.505716 0.693932 O\n0.661524 0.830762 0.743467 O\n0.494284 0.988568 0.693932 O\n0.338008 0.169004 0.797443 O\n0.505810 0.011621 0.847952 O\n0.830996 0.169004 0.797443 O\n0.505810 0.494190 0.847952 O\n0.988379 0.494190 0.847952 O\n0.830996 0.661992 0.797443 O\n0.843669 0.687338 0.960696 O\n0.699322 0.849661 0.910158 O\n0.843669 0.156331 0.960696 O\n0.150339 0.849661 0.910158 O\n0.312662 0.156331 0.960696 O\n0.150339 0.300678 0.910158 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Zr",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-W-Zr",
"density": 6.0814915153527345,
"density_atomic": 0.06306312365091041,
"volume": 1427.1414860164593,
"volume_molar": 9.549385459140767,
"formula_full": "Ba18 Ca6 Zr6 W6 O54",
"formula_reduced": "Ba3CaZrWO9",
"formula_anonymous": "ABCD3E9",
"energy": -718.17495775,
"energy_per_atom": -7.9797217527777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.44895775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1614139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.318000Z",
"spacegroup": 156
},
{
"id": "mp-19845",
"created_at": "2022-09-04T14:40:38.948748Z",
"structure_string": "Ti1 Pb1 O3\n1.0\n3.969049 0.000000 0.000000\n0.000000 3.969049 0.000000\n0.000000 0.000000 3.969049\nTi Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti",
"density": 8.048700857425851,
"density_atomic": 0.0799669667043618,
"volume": 62.52581792285582,
"volume_molar": 7.530785533311372,
"formula_full": "Ti1 Pb1 O3",
"formula_reduced": "TiPbO3",
"formula_anonymous": "ABC3",
"energy": -39.8988623,
"energy_per_atom": -7.9797724599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.8378623,
"band_gap": 1.585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.549000Z",
"spacegroup": 221
}
]
}