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=10164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10162",
"results": [
{
"id": "mp-699393",
"created_at": "2022-09-04T14:42:11.966217Z",
"structure_string": "Yb2 Si12 H108 C36 N6\n1.0\n8.287075 -14.353635 0.000000\n8.287075 14.353635 0.000000\n0.000000 0.000000 9.691731\nYb Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.185453 Yb\n0.666667 0.333333 0.685453 Yb\n0.173949 0.713517 0.378739 Si\n0.284727 0.827264 0.123390 Si\n0.172736 0.457463 0.123390 Si\n0.286483 0.460432 0.378739 Si\n0.539568 0.826051 0.378739 Si\n0.542537 0.715273 0.123390 Si\n0.460432 0.286483 0.878739 Si\n0.457463 0.172736 0.623390 Si\n0.715273 0.542537 0.623390 Si\n0.826051 0.539568 0.878739 Si\n0.713517 0.173949 0.878739 Si\n0.827264 0.284727 0.623390 Si\n0.999404 0.617730 0.385197 H\n0.036418 0.693210 0.240091 H\n0.119822 0.786368 0.550209 H\n0.128984 0.815973 0.076483 H\n0.043075 0.589210 0.237159 H\n0.184482 0.870406 0.421721 H\n0.213177 0.880942 0.948050 H\n0.155379 0.757013 0.946804 H\n0.998078 0.381096 0.115305 H\n0.243621 0.844752 0.552214 H\n0.043047 0.453851 0.262856 H\n0.132676 0.627563 0.594190 H\n0.307586 0.965094 0.260447 H\n0.034906 0.342492 0.260447 H\n0.164235 0.598281 0.024936 H\n0.164020 0.565988 0.475866 H\n0.134606 0.505725 0.909038 H\n0.383018 0.001922 0.115305 H\n0.251924 0.667535 0.560946 H\n0.410804 0.956953 0.262856 H\n0.371119 0.865394 0.909038 H\n0.252293 0.584652 0.937359 H\n0.119058 0.332235 0.948050 H\n0.332359 0.747707 0.937359 H\n0.155248 0.398869 0.552214 H\n0.129594 0.314076 0.421721 H\n0.401969 0.835980 0.475866 H\n0.434046 0.835765 0.024936 H\n0.184027 0.313012 0.076483 H\n0.242987 0.398367 0.946804 H\n0.415611 0.748076 0.560946 H\n0.213632 0.333454 0.550209 H\n0.332465 0.584389 0.560946 H\n0.494887 0.867324 0.594190 H\n0.546135 0.956925 0.237159 H\n0.415348 0.667641 0.937359 H\n0.618325 0.000596 0.385197 H\n0.372437 0.505113 0.594190 H\n0.401719 0.565954 0.024936 H\n0.434012 0.598031 0.475866 H\n0.306790 0.343208 0.240091 H\n0.656792 0.963582 0.240091 H\n0.494275 0.628881 0.909038 H\n0.410790 0.453865 0.237159 H\n0.601633 0.844621 0.946804 H\n0.382270 0.381675 0.385197 H\n0.381675 0.382270 0.885197 H\n0.343208 0.306790 0.740091 H\n0.601131 0.756379 0.552214 H\n0.333454 0.213632 0.050209 H\n0.666546 0.880178 0.550209 H\n0.313012 0.184027 0.576483 H\n0.453865 0.410790 0.737159 H\n0.686988 0.871016 0.076483 H\n0.314076 0.129594 0.921721 H\n0.546149 0.589196 0.262856 H\n0.685924 0.815518 0.421721 H\n0.332235 0.119058 0.448050 H\n0.667765 0.786823 0.948050 H\n0.398367 0.242987 0.446804 H\n0.657508 0.692414 0.260447 H\n0.618904 0.616982 0.115305 H\n0.616982 0.618904 0.615305 H\n0.398869 0.155248 0.052214 H\n0.589196 0.546149 0.762856 H\n0.505113 0.372437 0.094190 H\n0.342492 0.034906 0.760447 H\n0.692414 0.657508 0.760447 H\n0.565954 0.401719 0.524936 H\n0.598031 0.434012 0.975866 H\n0.628881 0.494275 0.409038 H\n0.381096 0.998078 0.615305 H\n0.584389 0.332465 0.060946 H\n0.453851 0.043047 0.762856 H\n0.505725 0.134606 0.409038 H\n0.667641 0.415348 0.437359 H\n0.786823 0.667765 0.448050 H\n0.584652 0.252293 0.437359 H\n0.756379 0.601131 0.052214 H\n0.815518 0.685924 0.921721 H\n0.565988 0.164020 0.975866 H\n0.598281 0.164235 0.524936 H\n0.871016 0.686988 0.576483 H\n0.844621 0.601633 0.446804 H\n0.667535 0.251924 0.060946 H\n0.880178 0.666546 0.050209 H\n0.748076 0.415611 0.060946 H\n0.627563 0.132676 0.094190 H\n0.589210 0.043075 0.737159 H\n0.747707 0.332359 0.437359 H\n0.617730 0.999404 0.885197 H\n0.867324 0.494887 0.094190 H\n0.835765 0.434046 0.524936 H\n0.835980 0.401969 0.975866 H\n0.963582 0.656792 0.740091 H\n0.693210 0.036418 0.740091 H\n0.865394 0.371119 0.409038 H\n0.956925 0.546135 0.737159 H\n0.757013 0.155379 0.446804 H\n0.000596 0.618325 0.885197 H\n0.844752 0.243621 0.052214 H\n0.786368 0.119822 0.050209 H\n0.815973 0.128984 0.576483 H\n0.956953 0.410804 0.762856 H\n0.870406 0.184482 0.921721 H\n0.880942 0.213177 0.448050 H\n0.965094 0.307586 0.760447 H\n0.001922 0.383018 0.615305 H\n0.051926 0.647255 0.302793 C\n0.182231 0.814125 0.484068 C\n0.185632 0.818682 0.014411 C\n0.050848 0.403957 0.197263 C\n0.182437 0.635751 0.513149 C\n0.353109 0.949152 0.197263 C\n0.184139 0.547326 0.990227 C\n0.363186 0.815861 0.990227 C\n0.181318 0.366950 0.014411 C\n0.185875 0.368106 0.484068 C\n0.453314 0.817563 0.513149 C\n0.364249 0.546686 0.513149 C\n0.595328 0.948074 0.302793 C\n0.452674 0.636814 0.990227 C\n0.352745 0.404672 0.302793 C\n0.631894 0.817769 0.484068 C\n0.404672 0.352745 0.802793 C\n0.633050 0.814368 0.014411 C\n0.368106 0.185875 0.984068 C\n0.596043 0.646891 0.197263 C\n0.366950 0.181318 0.514411 C\n0.646891 0.596043 0.697263 C\n0.546686 0.364249 0.013149 C\n0.403957 0.050848 0.697263 C\n0.636814 0.452674 0.490227 C\n0.547326 0.184139 0.490227 C\n0.814368 0.633050 0.514411 C\n0.817769 0.631894 0.984068 C\n0.635751 0.182437 0.013149 C\n0.817563 0.453314 0.013149 C\n0.647255 0.051926 0.802793 C\n0.815861 0.363186 0.490227 C\n0.948074 0.595328 0.802793 C\n0.814125 0.182231 0.984068 C\n0.818682 0.185632 0.514411 C\n0.949152 0.353109 0.697263 C\n0.254552 0.743159 0.248207 N\n0.256841 0.511393 0.248207 N\n0.488607 0.745448 0.248207 N\n0.511393 0.256841 0.748207 N\n0.745448 0.488607 0.748207 N\n0.743159 0.254552 0.748207 N\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Yb",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Yb",
"density": 0.9423048801366097,
"density_atomic": 0.07112943077754723,
"volume": 2305.6560161840684,
"volume_molar": 8.466454313171523,
"formula_full": "Yb2 Si12 H108 C36 N6",
"formula_reduced": "YbSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -860.28193304,
"energy_per_atom": -5.24562154292683,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -858.1159330399998,
"band_gap": 3.935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9948139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.064000Z",
"spacegroup": 159
},
{
"id": "mp-1098341",
"created_at": "2022-09-04T14:42:11.967759Z",
"structure_string": "K1 Mg30 Ti1 O32\n1.0\n8.607001 0.000000 0.000000\n0.000000 8.607001 0.000000\n0.000000 0.000000 8.579228\nK Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256078 0.000000 0.251823 Mg\n0.256078 0.000000 0.748177 Mg\n0.743922 0.000000 0.251823 Mg\n0.743922 0.000000 0.748177 Mg\n0.250332 0.500000 0.250912 Mg\n0.250332 0.500000 0.749088 Mg\n0.749668 0.500000 0.250912 Mg\n0.749668 0.500000 0.749088 Mg\n0.000000 0.256078 0.251823 Mg\n0.000000 0.256078 0.748177 Mg\n0.500000 0.250332 0.250912 Mg\n0.500000 0.250332 0.749088 Mg\n0.000000 0.743922 0.251823 Mg\n0.000000 0.743922 0.748177 Mg\n0.500000 0.749668 0.250912 Mg\n0.500000 0.749668 0.749088 Mg\n0.251110 0.251110 0.000000 Mg\n0.251636 0.251636 0.500000 Mg\n0.748890 0.251110 0.000000 Mg\n0.748364 0.251636 0.500000 Mg\n0.251110 0.748890 0.000000 Mg\n0.251636 0.748364 0.500000 Mg\n0.748890 0.748890 0.000000 Mg\n0.748364 0.748364 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.251573 0.000000 O\n0.000000 0.273427 0.500000 O\n0.500000 0.250326 0.000000 O\n0.500000 0.254038 0.500000 O\n0.000000 0.748427 0.000000 O\n0.000000 0.726573 0.500000 O\n0.500000 0.749674 0.000000 O\n0.500000 0.745962 0.500000 O\n0.248692 0.248692 0.249814 O\n0.248692 0.248692 0.750186 O\n0.751308 0.248692 0.249814 O\n0.751308 0.248692 0.750186 O\n0.248692 0.751308 0.249814 O\n0.248692 0.751308 0.750186 O\n0.751308 0.751308 0.249814 O\n0.751308 0.751308 0.750186 O\n0.000000 0.000000 0.223848 O\n0.000000 0.000000 0.776152 O\n0.500000 0.000000 0.244503 O\n0.500000 0.000000 0.755497 O\n0.000000 0.500000 0.244503 O\n0.000000 0.500000 0.755497 O\n0.500000 0.500000 0.248395 O\n0.500000 0.500000 0.751605 O\n0.251573 0.000000 0.000000 O\n0.273427 0.000000 0.500000 O\n0.748427 0.000000 0.000000 O\n0.726573 0.000000 0.500000 O\n0.250326 0.500000 0.000000 O\n0.254038 0.500000 0.500000 O\n0.749674 0.500000 0.000000 O\n0.745962 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Ti",
"O"
],
"chemical_system": "K-Mg-O-Ti",
"density": 3.4699776880400712,
"density_atomic": 0.10069967233802739,
"volume": 635.5532099962114,
"volume_molar": 5.980298267292225,
"formula_full": "K1 Mg30 Ti1 O32",
"formula_reduced": "KMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -406.06320997,
"energy_per_atom": -6.34473765578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.07920997,
"band_gap": 0.6947000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0041935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.524000Z",
"spacegroup": 123
},
{
"id": "mp-1206077",
"created_at": "2022-09-04T14:42:11.972531Z",
"structure_string": "Er2 Ge6 Pt1\n1.0\n0.000000 4.061636 0.000000\n4.085315 0.000000 0.000000\n0.000000 -2.030818 -10.963209\nEr Ge Pt\n2 6 1\ndirect\n0.777813 0.500000 0.555625 Er\n0.117049 0.500000 0.234097 Er\n0.493060 0.500000 0.986119 Ge\n0.378783 0.500000 0.757566 Ge\n0.992075 0.000000 0.984150 Ge\n0.877545 0.000000 0.755090 Ge\n0.670113 0.000000 0.340226 Ge\n0.240860 0.000000 0.481720 Ge\n0.559703 0.000000 0.119407 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Pt"
],
"chemical_system": "Er-Ge-Pt",
"density": 8.812741752405994,
"density_atomic": 0.049474141584447885,
"volume": 181.91321186720975,
"volume_molar": 12.172299644089328,
"formula_full": "Er2 Ge6 Pt1",
"formula_reduced": "Er2Ge6Pt",
"formula_anonymous": "AB2C6",
"energy": -47.57399835,
"energy_per_atom": -5.285999816666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.57399835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.157000Z",
"spacegroup": 38
},
{
"id": "mp-559747",
"created_at": "2022-09-04T14:42:11.976247Z",
"structure_string": "La4 Ti4 Si2 O18\n1.0\n2.894785 8.554177 0.000000\n-2.894785 8.554177 0.000000\n0.000000 2.801840 7.213057\nLa Ti Si O\n4 4 2 18\ndirect\n0.788337 0.788337 0.306738 La\n0.211663 0.211663 0.693262 La\n0.893947 0.893947 0.694206 La\n0.106053 0.106053 0.305794 La\n0.759301 0.240699 0.000000 Ti\n0.581169 0.581169 0.552901 Ti\n0.418831 0.418831 0.447099 Ti\n0.240699 0.759301 0.000000 Ti\n0.662480 0.662480 0.020037 Si\n0.337520 0.337520 0.979963 Si\n0.625711 0.139598 0.012918 O\n0.421150 0.900949 0.517298 O\n0.655341 0.655341 0.235333 O\n0.755740 0.755740 0.866402 O\n0.472134 0.472134 0.186530 O\n0.344659 0.344659 0.764667 O\n0.975647 0.975647 0.178029 O\n0.277104 0.722896 0.500000 O\n0.900949 0.421150 0.517298 O\n0.374289 0.860402 0.987082 O\n0.139598 0.625711 0.012918 O\n0.527866 0.527866 0.813470 O\n0.244260 0.244260 0.133598 O\n0.578850 0.099051 0.482702 O\n0.024353 0.024353 0.821971 O\n0.722896 0.277104 0.500000 O\n0.099051 0.578850 0.482702 O\n0.860402 0.374289 0.987082 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"La",
"Ti",
"Si",
"O"
],
"chemical_system": "La-O-Si-Ti",
"density": 5.072586719743403,
"density_atomic": 0.07838160022095278,
"volume": 357.226695054321,
"volume_molar": 7.6831051458811315,
"formula_full": "La4 Ti4 Si2 O18",
"formula_reduced": "La2Ti2SiO9",
"formula_anonymous": "AB2C2D9",
"energy": -254.21570531,
"energy_per_atom": -9.0791323325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.84970531,
"band_gap": 2.6015000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.778000Z",
"spacegroup": 12
},
{
"id": "mp-555876",
"created_at": "2022-09-04T14:41:11.696916Z",
"structure_string": "Ba2 Mo4 P8 O32\n1.0\n8.042057 0.000000 0.000000\n0.000000 8.139050 0.000000\n0.000000 7.847234 9.751752\nBa Mo P O\n2 4 8 32\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.775945 0.618307 0.837062 Mo\n0.224055 0.381693 0.162938 Mo\n0.724055 0.618307 0.337062 Mo\n0.275945 0.381693 0.662938 Mo\n0.896861 0.034646 0.290552 P\n0.396861 0.965354 0.209448 P\n0.603139 0.034646 0.790552 P\n0.092257 0.345313 0.433797 P\n0.592257 0.654687 0.066203 P\n0.103139 0.965354 0.709448 P\n0.907743 0.654687 0.566203 P\n0.407743 0.345313 0.933797 P\n0.249412 0.890575 0.677339 O\n0.001121 0.139253 0.563763 O\n0.195386 0.280704 0.361039 O\n0.498879 0.139253 0.063763 O\n0.123258 0.618705 0.080736 O\n0.750588 0.109425 0.322661 O\n0.695386 0.719296 0.138961 O\n0.749412 0.109425 0.822661 O\n0.973322 0.797258 0.808058 O\n0.376742 0.618705 0.580736 O\n0.623258 0.381295 0.419264 O\n0.876742 0.381295 0.919264 O\n0.856943 0.911139 0.236625 O\n0.804614 0.719296 0.638961 O\n0.712689 0.576620 0.011717 O\n0.473322 0.202742 0.691942 O\n0.143057 0.088861 0.763375 O\n0.643057 0.911139 0.736625 O\n0.956876 0.502598 0.339058 O\n0.250588 0.890575 0.177339 O\n0.026678 0.202742 0.191942 O\n0.043124 0.497402 0.660942 O\n0.787311 0.576620 0.511717 O\n0.212689 0.423380 0.488283 O\n0.501121 0.860747 0.936237 O\n0.998879 0.860747 0.436237 O\n0.356943 0.088861 0.263375 O\n0.543124 0.502598 0.839058 O\n0.526678 0.797258 0.308058 O\n0.304614 0.280704 0.861039 O\n0.456876 0.497402 0.160942 O\n0.287311 0.423380 0.988283 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mo-O-P",
"density": 3.6894229225168744,
"density_atomic": 0.07206664763628151,
"volume": 638.2980408934907,
"volume_molar": 8.35634923715834,
"formula_full": "Ba2 Mo4 P8 O32",
"formula_reduced": "BaMo2(PO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -368.98807912,
"energy_per_atom": -8.021479980869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.19607912,
"band_gap": 2.1075,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0022532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.220000Z",
"spacegroup": 14
},
{
"id": "mp-1372293",
"created_at": "2022-09-04T14:42:11.929765Z",
"structure_string": "Ca4 Cu2 Sb2 O12\n1.0\n7.531337 0.000000 0.000000\n0.000000 5.780785 0.000000\n0.000000 1.312107 5.768124\nCa Cu Sb O\n4 2 2 12\ndirect\n0.750000 0.471157 0.573946 Ca\n0.250000 0.528843 0.426054 Ca\n0.750000 0.947984 0.039098 Ca\n0.250000 0.052016 0.960902 Ca\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.460960 0.661061 0.690052 O\n0.053287 0.859902 0.234486 O\n0.960960 0.338939 0.309948 O\n0.553287 0.140098 0.765514 O\n0.446713 0.859902 0.234486 O\n0.946713 0.140098 0.765514 O\n0.250000 0.097589 0.555665 O\n0.039040 0.661061 0.690052 O\n0.750000 0.575896 0.944098 O\n0.539040 0.338939 0.309948 O\n0.750000 0.902411 0.444335 O\n0.250000 0.424104 0.055902 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Sb",
"O"
],
"chemical_system": "Ca-Cu-O-Sb",
"density": 4.7801764557891655,
"density_atomic": 0.07964096417277454,
"volume": 251.12704507961055,
"volume_molar": 7.561612070561401,
"formula_full": "Ca4 Cu2 Sb2 O12",
"formula_reduced": "Ca2CuSbO6",
"formula_anonymous": "ABC2D6",
"energy": -129.50473370999998,
"energy_per_atom": -6.475236685499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.26073371,
"band_gap": 0.3431999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.398000Z",
"spacegroup": 11
},
{
"id": "mp-20557",
"created_at": "2022-09-04T14:42:11.931641Z",
"structure_string": "Y4 Si4 Ni4\n1.0\n4.155267 0.000000 0.000000\n0.000000 6.890202 0.000000\n0.000000 0.000000 7.180169\nY Si Ni\n4 4 4\ndirect\n0.250000 0.491727 0.201481 Y\n0.750000 0.508273 0.798519 Y\n0.250000 0.991727 0.298519 Y\n0.750000 0.008273 0.701481 Y\n0.250000 0.807993 0.911457 Si\n0.750000 0.192007 0.088543 Si\n0.250000 0.307993 0.588543 Si\n0.750000 0.692007 0.411457 Si\n0.750000 0.814242 0.081391 Ni\n0.250000 0.185758 0.918609 Ni\n0.750000 0.314242 0.418609 Ni\n0.250000 0.685758 0.581391 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Y",
"density": 5.676460212477787,
"density_atomic": 0.05837349416479373,
"volume": 205.57275475274614,
"volume_molar": 10.31656721284997,
"formula_full": "Y4 Si4 Ni4",
"formula_reduced": "YSiNi",
"formula_anonymous": "ABC",
"energy": -80.20145101,
"energy_per_atom": -6.683454250833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.48545101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.791000Z",
"spacegroup": 62
},
{
"id": "mp-29519",
"created_at": "2022-09-04T14:42:11.962191Z",
"structure_string": "K4 Au4 I16\n1.0\n7.154877 0.000000 0.000000\n0.000000 10.346374 0.000000\n0.000000 2.872275 13.963516\nK Au I\n4 4 16\ndirect\n0.063639 0.202290 0.316658 K\n0.563639 0.797710 0.183342 K\n0.936361 0.797710 0.683342 K\n0.436361 0.202290 0.816658 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.934396 0.087447 0.812340 I\n0.434396 0.912553 0.687660 I\n0.065604 0.912553 0.187660 I\n0.565604 0.087447 0.312340 I\n0.293772 0.858215 0.958871 I\n0.793772 0.141785 0.541129 I\n0.706228 0.141785 0.041129 I\n0.206228 0.858215 0.458871 I\n0.153596 0.500884 0.828758 I\n0.653596 0.499116 0.671242 I\n0.846404 0.499116 0.171242 I\n0.346404 0.500884 0.328758 I\n0.722875 0.655428 0.915996 I\n0.222875 0.344572 0.584004 I\n0.277125 0.344572 0.084004 I\n0.777125 0.655428 0.415996 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Au",
"I"
],
"chemical_system": "Au-I-K",
"density": 4.778720871612322,
"density_atomic": 0.023218069632709247,
"volume": 1033.6776648386472,
"volume_molar": 25.93730165886015,
"formula_full": "K4 Au4 I16",
"formula_reduced": "KAuI4",
"formula_anonymous": "ABC4",
"energy": -61.25194874,
"energy_per_atom": -2.5521645308333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.18794874,
"band_gap": 0.1381999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0135228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.458000Z",
"spacegroup": 14
},
{
"id": "mp-1002188",
"created_at": "2022-09-04T14:42:11.966964Z",
"structure_string": "Tc1 B1\n1.0\n1.440194 -2.494490 0.000000\n1.440194 2.494490 0.000000\n0.000000 0.000000 2.945552\nTc B\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.500000 B\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tc",
"B"
],
"chemical_system": "B-Tc",
"density": 8.537337390037479,
"density_atomic": 0.09449972428556665,
"volume": 21.16408291262569,
"volume_molar": 6.372654317807134,
"formula_full": "Tc1 B1",
"formula_reduced": "TcB",
"formula_anonymous": "AB",
"energy": -17.60483351,
"energy_per_atom": -8.802416755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.60483351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.488000Z",
"spacegroup": 187
},
{
"id": "mp-28879",
"created_at": "2022-09-04T14:42:11.988273Z",
"structure_string": "Ca5 P8\n1.0\n5.960213 3.466055 0.000000\n-5.960213 3.466055 0.000000\n0.000000 2.344939 7.141590\nCa P\n5 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.824739 0.175261 0.500000 Ca\n0.175261 0.824739 0.500000 Ca\n0.334650 0.665350 0.000000 Ca\n0.665350 0.334650 0.000000 Ca\n0.777732 0.777732 0.758025 P\n0.222268 0.222268 0.241975 P\n0.078827 0.384592 0.760247 P\n0.615408 0.921173 0.239753 P\n0.921173 0.615408 0.239753 P\n0.384592 0.078827 0.760247 P\n0.052419 0.052419 0.836524 P\n0.947581 0.947581 0.163476 P\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ca",
"P"
],
"chemical_system": "Ca-P",
"density": 2.5222000105172193,
"density_atomic": 0.04405763825240096,
"volume": 295.06801807043195,
"volume_molar": 13.66877798918742,
"formula_full": "Ca5 P8",
"formula_reduced": "Ca5P8",
"formula_anonymous": "A5B8",
"energy": -65.08300332,
"energy_per_atom": -5.006384870769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.08300332,
"band_gap": 1.1418000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.111000Z",
"spacegroup": 12
},
{
"id": "mp-1105163",
"created_at": "2022-09-04T14:42:12.008063Z",
"structure_string": "Cu4 Sn4 Pd8\n1.0\n3.965487 0.000000 0.000000\n0.000000 7.949807 0.000000\n0.000000 0.000000 8.051940\nCu Sn Pd\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.248977 0.500000 Cu\n0.500000 0.751023 0.500000 Cu\n0.000000 0.249662 0.751780 Sn\n0.000000 0.750338 0.248220 Sn\n0.000000 0.249662 0.248220 Sn\n0.000000 0.750338 0.751780 Sn\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.746477 Pd\n0.500000 0.000000 0.253523 Pd\n0.500000 0.245319 0.000000 Pd\n0.500000 0.754681 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.729792 Pd\n0.500000 0.500000 0.270208 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Sn",
"Pd"
],
"chemical_system": "Cu-Pd-Sn",
"density": 10.338512944722154,
"density_atomic": 0.0630327618844176,
"volume": 253.83625152486582,
"volume_molar": 9.553985229209417,
"formula_full": "Cu4 Sn4 Pd8",
"formula_reduced": "CuSnPd2",
"formula_anonymous": "ABC2",
"energy": -79.35005816,
"energy_per_atom": -4.959378635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.35005816,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.967000Z",
"spacegroup": 47
},
{
"id": "mp-38099",
"created_at": "2022-09-04T14:42:12.012586Z",
"structure_string": "Rb8 Cl4 O2\n1.0\n-4.672212 4.672212 5.152862\n4.672212 -4.672212 5.152862\n4.672212 4.672212 -5.152862\nRb Cl O\n8 4 2\ndirect\n0.137112 0.417926 0.153988 Rb\n0.167926 0.387112 0.653988 Rb\n0.486061 0.832074 0.219186 Rb\n0.733125 0.513939 0.346012 Rb\n0.582074 0.736061 0.719186 Rb\n0.263939 0.983125 0.846012 Rb\n0.016875 0.862888 0.280814 Rb\n0.612888 0.266875 0.780814 Rb\n0.983037 0.625000 0.858037 Cl\n0.875000 0.016963 0.641963 Cl\n0.766963 0.125000 0.141963 Cl\n0.375000 0.233037 0.358037 Cl\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb",
"density": 3.1648751713643186,
"density_atomic": 0.03111533288770908,
"volume": 449.93894330245666,
"volume_molar": 19.35425464266467,
"formula_full": "Rb8 Cl4 O2",
"formula_reduced": "Rb4Cl2O",
"formula_anonymous": "AB2C4",
"energy": -49.42297213,
"energy_per_atom": -3.5302122949999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59297213,
"band_gap": 1.5163000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.063000Z",
"spacegroup": 122
}
]
}