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=-decomposes_to&page=11532",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=11530",
"results": [
{
"id": "mp-1201816",
"created_at": "2022-09-04T14:44:20.396476Z",
"structure_string": "Gd4 Co34\n1.0\n0.000000 0.000000 -8.114092\n-4.163878 -7.193958 0.000000\n-4.163878 7.193958 0.000000\nGd Co\n4 34\ndirect\n0.750000 0.999844 0.000156 Gd\n0.250000 0.000156 0.999844 Gd\n0.250000 0.666730 0.333270 Gd\n0.750000 0.333270 0.666730 Gd\n0.606451 0.666831 0.333169 Co\n0.393549 0.333169 0.666831 Co\n0.106451 0.333169 0.666831 Co\n0.893549 0.666831 0.333169 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.671131 0.047826 Co\n0.750000 0.376761 0.328990 Co\n0.750000 0.951705 0.622457 Co\n0.750000 0.377543 0.048295 Co\n0.750000 0.952174 0.328869 Co\n0.750000 0.671010 0.623239 Co\n0.250000 0.328869 0.952174 Co\n0.250000 0.623239 0.671010 Co\n0.250000 0.048295 0.377543 Co\n0.250000 0.622457 0.951705 Co\n0.250000 0.047826 0.671131 Co\n0.250000 0.328990 0.376761 Co\n0.478003 0.833249 0.666263 Co\n0.478338 0.833197 0.166803 Co\n0.478003 0.333737 0.166751 Co\n0.521997 0.166751 0.333737 Co\n0.521662 0.166803 0.833197 Co\n0.521997 0.666263 0.833249 Co\n0.978003 0.166751 0.333737 Co\n0.978338 0.166803 0.833197 Co\n0.978003 0.666263 0.833249 Co\n0.021997 0.833249 0.666263 Co\n0.021662 0.833197 0.166803 Co\n0.021997 0.333737 0.166751 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Gd",
"Co"
],
"chemical_system": "Co-Gd",
"density": 8.993306113779905,
"density_atomic": 0.07817138003620827,
"volume": 486.11141292885895,
"volume_molar": 7.703766720263348,
"formula_full": "Gd4 Co34",
"formula_reduced": "Gd2Co17",
"formula_anonymous": "A2B17",
"energy": -272.57953281,
"energy_per_atom": -7.173145600263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.57953281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4743624,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.111000Z",
"spacegroup": 194
},
{
"id": "mp-1226183",
"created_at": "2022-09-04T14:44:20.399329Z",
"structure_string": "Cs1 P8 W8 O40\n1.0\n0.006384 0.000000 -5.415134\n0.000000 -12.523859 0.000000\n-13.368345 0.000000 0.015607\nCs P W O\n1 8 8 40\ndirect\n0.254228 0.250000 0.796864 Cs\n0.265161 0.369798 0.518185 P\n0.764573 0.129920 0.980715 P\n0.736479 0.868788 0.480627 P\n0.235062 0.631229 0.019990 P\n0.736479 0.631212 0.480627 P\n0.235062 0.868771 0.019990 P\n0.265161 0.130202 0.518185 P\n0.764573 0.370080 0.980715 P\n0.248060 0.902655 0.651781 W\n0.747882 0.599397 0.849711 W\n0.754697 0.402391 0.347868 W\n0.254026 0.097970 0.149936 W\n0.754697 0.097609 0.347868 W\n0.254026 0.402030 0.149936 W\n0.248060 0.597345 0.651781 W\n0.747882 0.900603 0.849711 W\n0.014746 0.572452 0.759527 O\n0.515611 0.927823 0.733481 O\n0.982969 0.076978 0.243523 O\n0.485925 0.421394 0.266807 O\n0.982969 0.423022 0.243523 O\n0.485925 0.078606 0.266807 O\n0.014746 0.927548 0.759527 O\n0.515611 0.572177 0.733481 O\n0.249679 0.250000 0.562055 O\n0.745179 0.250000 0.934072 O\n0.756061 0.750000 0.434304 O\n0.254799 0.750000 0.066275 O\n0.952175 0.614158 0.552131 O\n0.445241 0.885401 0.947264 O\n0.049896 0.115856 0.446026 O\n0.555267 0.383375 0.053742 O\n0.049896 0.384144 0.446026 O\n0.555267 0.116625 0.053742 O\n0.952175 0.885842 0.552131 O\n0.445241 0.614599 0.947264 O\n0.233413 0.432846 0.615003 O\n0.732628 0.064494 0.884489 O\n0.765341 0.940620 0.387756 O\n0.264092 0.559445 0.113334 O\n0.765341 0.559380 0.387756 O\n0.264092 0.940555 0.113334 O\n0.233413 0.067154 0.615003 O\n0.732628 0.435506 0.884489 O\n0.482683 0.619000 0.527131 O\n0.978763 0.881976 0.975178 O\n0.518967 0.118441 0.470627 O\n0.022861 0.379968 0.024266 O\n0.518967 0.381559 0.470627 O\n0.022861 0.120032 0.024266 O\n0.482683 0.881000 0.527131 O\n0.978763 0.618024 0.975178 O\n0.225825 0.750000 0.670019 O\n0.737333 0.750000 0.835809 O\n0.760747 0.250000 0.334700 O\n0.258113 0.250000 0.165908 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Cs",
"P",
"W",
"O"
],
"chemical_system": "Cs-O-P-W",
"density": 4.563170115460252,
"density_atomic": 0.06287100911327394,
"volume": 906.6181822738647,
"volume_molar": 9.57856545478693,
"formula_full": "Cs1 P8 W8 O40",
"formula_reduced": "CsP8(WO5)8",
"formula_anonymous": "AB8C8D40",
"energy": -483.57927645,
"energy_per_atom": -8.483846955263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.59527645,
"band_gap": 0.6382999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9991318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.415000Z",
"spacegroup": 6
},
{
"id": "mp-1176399",
"created_at": "2022-09-04T14:44:20.412159Z",
"structure_string": "Na4 Fe2 P2 C2 O14\n1.0\n6.576798 0.000000 0.000000\n0.000000 5.264143 0.000000\n0.000000 0.208630 9.050160\nNa Fe P C O\n4 2 2 2 14\ndirect\n0.504007 0.762573 0.773668 Na\n0.995993 0.762573 0.773668 Na\n0.495993 0.237427 0.226332 Na\n0.004007 0.237427 0.226332 Na\n0.250000 0.214334 0.642757 Fe\n0.750000 0.785666 0.357243 Fe\n0.750000 0.282798 0.572586 P\n0.250000 0.717202 0.427414 P\n0.250000 0.273241 0.918581 C\n0.750000 0.726759 0.081419 C\n0.750000 0.689919 0.945084 O\n0.250000 0.048391 0.859027 O\n0.250000 0.461114 0.818502 O\n0.940946 0.203650 0.661547 O\n0.559054 0.203650 0.661547 O\n0.250000 0.847471 0.580399 O\n0.750000 0.578849 0.545509 O\n0.250000 0.421151 0.454491 O\n0.750000 0.152529 0.419601 O\n0.440946 0.796350 0.338453 O\n0.059054 0.796350 0.338453 O\n0.750000 0.538886 0.181498 O\n0.750000 0.951609 0.140973 O\n0.250000 0.310081 0.054916 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.721972870319109,
"density_atomic": 0.07659718388386343,
"volume": 313.32744603755634,
"volume_molar": 7.862091600039452,
"formula_full": "Na4 Fe2 P2 C2 O14",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -174.94993046,
"energy_per_atom": -7.289580435833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.81993046,
"band_gap": 2.3732,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.003574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.497000Z",
"spacegroup": 11
},
{
"id": "mp-974732",
"created_at": "2022-09-04T14:44:20.424279Z",
"structure_string": "Rb3 Y1\n1.0\n0.000000 5.108542 5.108542\n5.108542 0.000000 5.108542\n5.108542 5.108542 0.000000\nRb Y\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Y"
],
"chemical_system": "Rb-Y",
"density": 2.150484957912394,
"density_atomic": 0.015001652140261564,
"volume": 266.6372985189255,
"volume_molar": 40.14318358867772,
"formula_full": "Rb3 Y1",
"formula_reduced": "Rb3Y",
"formula_anonymous": "AB3",
"energy": -6.88146653,
"energy_per_atom": -1.7203666325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.88146653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6290095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.740000Z",
"spacegroup": 225
},
{
"id": "mp-1094223",
"created_at": "2022-09-04T14:44:20.426947Z",
"structure_string": "Mg2 Sn4\n1.0\n2.922259 -5.061501 0.000000\n2.922259 5.061501 0.000000\n0.000000 0.000000 5.273696\nMg Sn\n2 4\ndirect\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.660153 0.000000 0.000000 Sn\n0.339847 0.339847 0.000000 Sn\n0.000000 0.660153 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 5.571616074003295,
"density_atomic": 0.038459898293921074,
"volume": 156.00665280356066,
"volume_molar": 15.658233711324847,
"formula_full": "Mg2 Sn4",
"formula_reduced": "MgSn2",
"formula_anonymous": "AB2",
"energy": -19.34257387,
"energy_per_atom": -3.2237623116666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.34257387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.363000Z",
"spacegroup": 189
},
{
"id": "mp-1370979",
"created_at": "2022-09-04T14:44:25.613156Z",
"structure_string": "Ca2 Ni2 W2 O12\n1.0\n5.078025 0.000000 0.000000\n0.000000 5.609357 0.000000\n0.000000 0.000000 9.999146\nCa Ni W O\n2 2 2 12\ndirect\n0.000000 0.000000 0.324357 Ca\n0.500000 0.500000 0.824357 Ca\n0.000000 0.000000 0.991932 Ni\n0.500000 0.500000 0.491932 Ni\n0.500000 0.000000 0.009866 W\n0.000000 0.500000 0.509866 W\n0.752043 0.240226 0.484220 O\n0.744563 0.152784 0.880027 O\n0.255437 0.847216 0.880027 O\n0.244563 0.347216 0.380027 O\n0.747957 0.740226 0.984220 O\n0.767118 0.111719 0.133868 O\n0.247957 0.759774 0.484220 O\n0.755437 0.652784 0.380027 O\n0.252043 0.259774 0.984220 O\n0.267118 0.388281 0.633868 O\n0.232882 0.888281 0.133868 O\n0.732882 0.611719 0.633868 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-Ni-O-W",
"density": 4.414665725755862,
"density_atomic": 0.06319775920156198,
"volume": 284.82022507461176,
"volume_molar": 9.52904159274552,
"formula_full": "Ca2 Ni2 W2 O12",
"formula_reduced": "CaNiWO6",
"formula_anonymous": "ABCD6",
"energy": -132.98648949,
"energy_per_atom": -7.388138305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.78448949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.87e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.847000Z",
"spacegroup": 34
},
{
"id": "mp-1099871",
"created_at": "2022-09-04T14:44:25.614868Z",
"structure_string": "La28 Sm4 Ni24 Ag8 O80\n1.0\n-0.002916 -0.002621 11.224092\n11.625949 -0.049185 -0.002871\n-5.876042 15.995974 -5.614042\nLa Sm Ni Ag O\n28 4 24 8 80\ndirect\n0.300575 0.068190 0.122141 La\n0.293019 0.061713 0.608786 La\n0.302886 0.559370 0.606447 La\n0.803940 0.067934 0.610880 La\n0.805098 0.566260 0.123230 La\n0.806882 0.559639 0.607260 La\n0.190741 0.437539 0.389788 La\n0.179545 0.432771 0.881253 La\n0.180642 0.937868 0.389056 La\n0.181630 0.940790 0.878441 La\n0.699333 0.439163 0.390853 La\n0.694485 0.933038 0.390508 La\n0.679877 0.933920 0.875716 La\n0.061398 0.302729 0.120097 La\n0.052052 0.298326 0.607381 La\n0.053189 0.795181 0.608334 La\n0.545959 0.307147 0.120337 La\n0.557520 0.301687 0.609730 La\n0.547724 0.808035 0.124203 La\n0.552839 0.790398 0.606315 La\n0.445979 0.208100 0.392173 La\n0.430300 0.196758 0.880274 La\n0.446387 0.697292 0.387660 La\n0.427785 0.693467 0.875184 La\n0.944057 0.204402 0.391453 La\n0.936364 0.196258 0.880581 La\n0.943977 0.701989 0.391676 La\n0.927856 0.691671 0.876077 La\n0.301169 0.563152 0.121283 Sm\n0.804764 0.069188 0.127286 Sm\n0.675963 0.430607 0.873501 Sm\n0.059225 0.803522 0.126912 Sm\n0.999606 0.999849 0.499946 Ni\n0.002970 0.500031 0.499645 Ni\n0.502344 0.499382 0.498461 Ni\n0.249825 0.252389 0.001523 Ni\n0.248734 0.250519 0.498014 Ni\n0.250243 0.747932 0.499902 Ni\n0.753871 0.251762 0.498167 Ni\n0.755373 0.748137 0.501232 Ni\n0.108743 0.101290 0.255408 Ni\n0.108085 0.100049 0.747279 Ni\n0.113755 0.603971 0.255588 Ni\n0.107668 0.596100 0.743828 Ni\n0.615589 0.103591 0.257094 Ni\n0.610896 0.101155 0.747694 Ni\n0.613273 0.603103 0.254819 Ni\n0.606439 0.597122 0.744221 Ni\n0.360095 0.401668 0.252086 Ni\n0.356257 0.395438 0.742134 Ni\n0.364148 0.899959 0.252647 Ni\n0.356439 0.897181 0.742832 Ni\n0.862140 0.399225 0.253810 Ni\n0.856427 0.396424 0.743304 Ni\n0.861185 0.901021 0.254071 Ni\n0.857999 0.897238 0.743821 Ni\n0.997085 0.998588 0.003820 Ag\n0.991821 0.496500 0.998805 Ag\n0.497789 0.004624 0.003112 Ag\n0.498120 0.999668 0.499679 Ag\n0.494261 0.501827 0.999615 Ag\n0.240329 0.751696 0.998228 Ag\n0.747361 0.248854 0.003221 Ag\n0.746343 0.750841 0.002986 Ag\n0.113915 0.118924 0.483139 O\n0.110043 0.120855 0.974401 O\n0.114278 0.616225 0.479079 O\n0.095128 0.609896 0.961985 O\n0.616139 0.125054 0.477549 O\n0.598148 0.110867 0.960265 O\n0.616209 0.617327 0.481122 O\n0.597634 0.605437 0.956006 O\n0.142507 0.386270 0.030082 O\n0.134310 0.383000 0.519415 O\n0.138225 0.891870 0.048090 O\n0.131513 0.880919 0.517246 O\n0.633554 0.386112 0.036661 O\n0.633670 0.381818 0.516284 O\n0.641441 0.896689 0.043729 O\n0.638957 0.875083 0.521492 O\n0.353266 0.113551 0.472015 O\n0.352774 0.114650 0.970810 O\n0.365624 0.611748 0.480675 O\n0.346892 0.604975 0.960744 O\n0.866724 0.114436 0.483005 O\n0.851836 0.101256 0.965802 O\n0.867753 0.612665 0.482131 O\n0.840840 0.593961 0.957961 O\n0.379188 0.396540 0.033566 O\n0.382020 0.384345 0.512850 O\n0.383172 0.898281 0.033431 O\n0.381485 0.884032 0.526199 O\n0.890255 0.395086 0.042399 O\n0.885450 0.387956 0.517639 O\n0.893443 0.901580 0.049749 O\n0.885025 0.886879 0.519685 O\n0.130574 0.139024 0.164096 O\n0.087432 0.111388 0.637639 O\n0.128657 0.631822 0.157692 O\n0.077590 0.606544 0.632596 O\n0.625307 0.139933 0.160569 O\n0.621517 0.138838 0.652809 O\n0.625600 0.637958 0.158533 O\n0.577420 0.603029 0.632307 O\n0.448846 0.391335 0.361386 O\n0.463397 0.362769 0.839718 O\n0.468421 0.861928 0.346749 O\n0.464532 0.867210 0.841106 O\n0.943096 0.392075 0.366436 O\n0.963390 0.363909 0.839802 O\n0.947406 0.891743 0.365670 O\n0.966211 0.870098 0.843849 O\n0.341746 0.278806 0.139934 O\n0.330157 0.273812 0.630426 O\n0.365804 0.766886 0.152264 O\n0.322550 0.771436 0.632378 O\n0.878630 0.268057 0.159137 O\n0.833958 0.281517 0.630790 O\n0.887267 0.770541 0.162592 O\n0.833542 0.772525 0.634079 O\n0.183736 0.225900 0.366324 O\n0.203807 0.220660 0.860237 O\n0.196283 0.727654 0.367238 O\n0.213298 0.730111 0.840090 O\n0.701643 0.226918 0.366915 O\n0.717644 0.231182 0.848937 O\n0.703496 0.718577 0.367654 O\n0.714653 0.727602 0.841936 O\n0.435737 0.062386 0.255315 O\n0.426688 0.059261 0.744677 O\n0.431694 0.558502 0.248217 O\n0.427499 0.555484 0.741955 O\n0.928340 0.062098 0.254026 O\n0.931746 0.059177 0.746626 O\n0.935088 0.561467 0.255908 O\n0.928443 0.557423 0.743886 O\n0.185658 0.443665 0.255331 O\n0.179390 0.435116 0.745828 O\n0.181063 0.940498 0.253641 O\n0.179345 0.939786 0.744505 O\n0.682123 0.441180 0.253547 O\n0.679980 0.439497 0.748532 O\n0.684991 0.942882 0.256866 O\n0.676822 0.936266 0.742240 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 6.408436859173932,
"density_atomic": 0.06910086555590998,
"volume": 2083.910220827677,
"volume_molar": 8.715000472935387,
"formula_full": "La28 Sm4 Ni24 Ag8 O80",
"formula_reduced": "La7SmNi6(AgO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1048.75985922,
"energy_per_atom": -7.283054577916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.81585922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7830052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.350000Z",
"spacegroup": 1
},
{
"id": "mp-1232083",
"created_at": "2022-09-04T14:44:25.615844Z",
"structure_string": "Dy4 Mg2 Se8\n1.0\n0.000000 5.851185 5.851185\n5.851185 0.000000 5.851185\n5.851185 5.851185 0.000000\nDy Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.125000 0.625000 0.625000 Dy\n0.625000 0.625000 0.625000 Dy\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379537 0.379537 0.379537 Se\n0.861389 0.379537 0.379537 Se\n0.379537 0.861389 0.379537 Se\n0.379537 0.379537 0.861389 Se\n0.870463 0.870463 0.388611 Se\n0.870463 0.388611 0.870463 Se\n0.388611 0.870463 0.870463 Se\n0.870463 0.870463 0.870463 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"Se"
],
"chemical_system": "Dy-Mg-Se",
"density": 5.51358328674698,
"density_atomic": 0.03494351195509812,
"volume": 400.6466212666256,
"volume_molar": 17.233931059185917,
"formula_full": "Dy4 Mg2 Se8",
"formula_reduced": "Dy2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -77.05091974999999,
"energy_per_atom": -5.503637124999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.27491975,
"band_gap": 1.2874,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.520000Z",
"spacegroup": 227
},
{
"id": "mp-1100392",
"created_at": "2022-09-04T14:44:25.619441Z",
"structure_string": "Li1 Si1 B1\n1.0\n0.000000 2.504738 2.504738\n2.504738 0.000000 2.504738\n2.504738 2.504738 0.000000\nLi Si B\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"Si",
"B"
],
"chemical_system": "B-Li-Si",
"density": 2.4218827333023243,
"density_atomic": 0.09545624475069783,
"volume": 31.428011942383357,
"volume_molar": 6.308797057466453,
"formula_full": "Li1 Si1 B1",
"formula_reduced": "LiSiB",
"formula_anonymous": "ABC",
"energy": -14.42988646,
"energy_per_atom": -4.809962153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.42988646,
"band_gap": 0.2852999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.124000Z",
"spacegroup": 216
},
{
"id": "mp-980194",
"created_at": "2022-09-04T14:44:25.620658Z",
"structure_string": "Ti2 I2\n1.0\n1.781440 -3.085545 0.000000\n1.781440 3.085545 0.000000\n0.000000 0.000000 9.275917\nTi I\n2 2\ndirect\n0.666667 0.333333 0.838229 Ti\n0.333333 0.666667 0.338229 Ti\n0.666667 0.333333 0.536770 I\n0.333333 0.666667 0.036770 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"I"
],
"chemical_system": "I-Ti",
"density": 5.6919319387436715,
"density_atomic": 0.03922564174038211,
"volume": 101.97411240520432,
"volume_molar": 15.352561469505064,
"formula_full": "Ti2 I2",
"formula_reduced": "TiI",
"formula_anonymous": "AB",
"energy": -19.15952275,
"energy_per_atom": -4.7898806875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.40152275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.921938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.259000Z",
"spacegroup": 186
},
{
"id": "mp-1252807",
"created_at": "2022-09-04T14:44:25.625553Z",
"structure_string": "Sr4 Al2 Ga2 Co4 O14\n1.0\n5.295118 -0.003193 -1.218010\n-0.293249 5.482398 -1.276697\n-0.085800 -0.136348 11.760495\nSr Al Ga Co O\n4 2 2 4 14\ndirect\n0.149993 0.172653 0.299121 Sr\n0.851520 0.827226 0.701511 Sr\n0.651028 0.622390 0.299906 Sr\n0.350318 0.376074 0.701340 Sr\n0.503323 0.499503 0.001476 Al\n0.003442 0.000549 0.001210 Al\n0.218461 0.821908 0.501091 Ga\n0.717963 0.177539 0.498548 Ga\n0.438383 0.943280 0.869074 Co\n0.071435 0.574008 0.132814 Co\n0.939102 0.428651 0.873238 Co\n0.571288 0.056218 0.134722 Co\n0.873008 0.227268 0.107169 O\n0.872413 0.876580 0.500044 O\n0.373422 0.378084 0.107779 O\n0.857604 0.376349 0.650451 O\n0.614495 0.276373 0.884975 O\n0.113437 0.109592 0.885069 O\n0.373099 0.122564 0.500342 O\n0.267242 0.620126 0.894584 O\n0.768337 0.772562 0.894542 O\n0.355041 0.785463 0.656545 O\n0.201093 0.625707 0.347070 O\n0.697276 0.211990 0.342669 O\n0.728996 0.723789 0.117556 O\n0.228951 0.890884 0.116945 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Ga",
"Co",
"O"
],
"chemical_system": "Al-Co-Ga-O-Sr",
"density": 4.903724282208263,
"density_atomic": 0.07650394278045436,
"volume": 339.8517652170291,
"volume_molar": 7.871673721813159,
"formula_full": "Sr4 Al2 Ga2 Co4 O14",
"formula_reduced": "Sr2AlGaCo2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -179.93142038000002,
"energy_per_atom": -6.920439245384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.76142038,
"band_gap": 0.8266999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.645000Z",
"spacegroup": 5
},
{
"id": "mp-1043770",
"created_at": "2022-09-04T14:44:25.625330Z",
"structure_string": "Mg2 Ti2 Cu2 P6 O24\n1.0\n7.312643 -4.301067 0.000000\n7.312643 4.301067 0.000000\n4.782889 0.000000 7.006989\nMg Ti Cu P O\n2 2 2 6 24\ndirect\n0.003991 0.003991 0.003991 Mg\n0.503991 0.503991 0.503991 Mg\n0.856586 0.856586 0.856586 Ti\n0.356586 0.356586 0.356586 Ti\n0.644783 0.644783 0.644783 Cu\n0.144783 0.144783 0.144783 Cu\n0.954902 0.544535 0.248898 P\n0.544535 0.248898 0.954902 P\n0.248898 0.954902 0.544535 P\n0.748898 0.044535 0.454902 P\n0.454902 0.748898 0.044535 P\n0.044535 0.454902 0.748898 P\n0.890407 0.487559 0.682962 O\n0.682962 0.890407 0.487559 O\n0.944966 0.743487 0.089065 O\n0.487559 0.682962 0.890407 O\n0.987559 0.390407 0.182962 O\n0.760315 0.556595 0.411246 O\n0.743487 0.089065 0.944966 O\n0.556595 0.411246 0.760315 O\n0.813262 0.995231 0.621214 O\n0.411246 0.760315 0.556595 O\n0.911246 0.056595 0.260315 O\n0.621214 0.813262 0.995231 O\n0.390407 0.182962 0.987559 O\n0.089065 0.944966 0.743487 O\n0.589065 0.243487 0.444966 O\n0.182962 0.987559 0.390407 O\n0.444966 0.589065 0.243487 O\n0.260315 0.911246 0.056595 O\n0.243487 0.444966 0.589065 O\n0.995231 0.621214 0.813262 O\n0.495231 0.313262 0.121214 O\n0.056595 0.260315 0.911246 O\n0.313262 0.121214 0.495231 O\n0.121214 0.495231 0.313262 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mg",
"Ti",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ti",
"density": 3.1693447285366236,
"density_atomic": 0.08167525323271037,
"volume": 440.7699832583103,
"volume_molar": 7.3732746721233005,
"formula_full": "Mg2 Ti2 Cu2 P6 O24",
"formula_reduced": "MgTiCu(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -272.95264448,
"energy_per_atom": -7.582017902222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.46464448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.99912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.430000Z",
"spacegroup": 161
}
]
}