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=volume&page=11525",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11523",
"results": [
{
"id": "mp-1096194",
"created_at": "2022-09-04T14:43:58.062247Z",
"structure_string": "Tl2 Hg1 Au1\n1.0\n-6.195126 6.199297 8.722559\n6.195126 -6.199297 8.722559\n6.195126 6.199297 -8.722559\nTl Hg Au\n2 1 1\ndirect\n0.772599 0.000000 0.772599 Tl\n0.227401 0.000000 0.227401 Tl\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Au"
],
"chemical_system": "Au-Hg-Tl",
"density": 0.9992214363718285,
"density_atomic": 0.002985131705830984,
"volume": 1339.974377742406,
"volume_molar": 201.73785793895448,
"formula_full": "Tl2 Hg1 Au1",
"formula_reduced": "Tl2HgAu",
"formula_anonymous": "ABC2",
"energy": -5.56815722,
"energy_per_atom": -1.392039305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.56815722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.879000Z",
"spacegroup": 71
},
{
"id": "mp-12156",
"created_at": "2022-09-04T14:41:53.572420Z",
"structure_string": "K12 Sb20 O56\n1.0\n7.276461 0.000000 0.000000\n0.000000 7.458080 0.000000\n0.000000 0.000000 24.691793\nK Sb O\n12 20 56\ndirect\n0.222112 0.500000 0.015272 K\n0.722112 0.500000 0.484728 K\n0.777888 0.500000 0.984728 K\n0.277888 0.500000 0.515272 K\n0.126281 0.000000 0.294038 K\n0.626281 0.000000 0.205962 K\n0.873719 0.000000 0.705962 K\n0.373719 0.000000 0.794038 K\n0.102766 0.500000 0.383329 K\n0.602766 0.500000 0.116671 K\n0.897234 0.500000 0.616671 K\n0.397234 0.500000 0.883329 K\n0.093498 0.000000 0.937788 Sb\n0.593498 0.000000 0.562212 Sb\n0.906502 0.000000 0.062212 Sb\n0.406502 0.000000 0.437788 Sb\n0.082019 0.000000 0.557097 Sb\n0.582019 0.000000 0.942903 Sb\n0.917981 0.000000 0.442903 Sb\n0.417981 0.000000 0.057097 Sb\n0.324960 0.500000 0.256217 Sb\n0.824960 0.500000 0.243783 Sb\n0.675040 0.500000 0.743783 Sb\n0.175040 0.500000 0.756217 Sb\n0.109943 0.735597 0.145332 Sb\n0.609943 0.264403 0.354668 Sb\n0.890057 0.735597 0.854668 Sb\n0.390057 0.264403 0.645332 Sb\n0.890057 0.264403 0.854668 Sb\n0.390057 0.735597 0.645332 Sb\n0.109943 0.264403 0.145332 Sb\n0.609943 0.735597 0.354668 Sb\n0.953717 0.743539 0.073870 O\n0.453717 0.256461 0.426130 O\n0.046283 0.743539 0.926130 O\n0.546283 0.256461 0.573870 O\n0.046283 0.256461 0.926130 O\n0.546283 0.743539 0.573870 O\n0.953717 0.256461 0.073870 O\n0.453717 0.743539 0.426130 O\n0.878143 0.684540 0.185108 O\n0.378143 0.315460 0.314892 O\n0.121857 0.684540 0.814892 O\n0.621857 0.315460 0.685108 O\n0.121857 0.315460 0.814892 O\n0.621857 0.684540 0.685108 O\n0.878143 0.315460 0.185108 O\n0.378143 0.684540 0.314892 O\n0.839237 0.802234 0.396324 O\n0.339237 0.197766 0.103676 O\n0.160763 0.802234 0.603676 O\n0.660763 0.197766 0.896324 O\n0.160763 0.197766 0.603676 O\n0.338553 0.000000 0.906040 O\n0.660763 0.802234 0.896324 O\n0.339237 0.802234 0.103676 O\n0.761187 0.725739 0.288430 O\n0.261187 0.274261 0.211570 O\n0.238813 0.725739 0.711570 O\n0.738813 0.274261 0.788430 O\n0.238813 0.274261 0.711570 O\n0.738813 0.725739 0.788430 O\n0.761187 0.274261 0.288430 O\n0.261187 0.725739 0.211570 O\n0.500000 0.820767 0.000000 O\n0.000000 0.179233 0.500000 O\n0.500000 0.179233 0.000000 O\n0.000000 0.820767 0.500000 O\n0.160580 0.000000 0.017629 O\n0.660580 0.000000 0.482371 O\n0.839420 0.000000 0.982371 O\n0.339420 0.000000 0.517629 O\n0.183174 0.500000 0.119474 O\n0.683174 0.500000 0.380526 O\n0.816826 0.500000 0.880526 O\n0.316826 0.500000 0.619474 O\n0.027568 0.000000 0.142630 O\n0.527568 0.000000 0.357370 O\n0.972432 0.000000 0.857370 O\n0.472432 0.000000 0.642630 O\n0.064895 0.500000 0.281546 O\n0.564895 0.500000 0.218454 O\n0.935105 0.500000 0.718454 O\n0.435105 0.500000 0.781546 O\n0.161447 0.000000 0.406040 O\n0.661447 0.000000 0.093960 O\n0.838553 0.000000 0.593960 O\n0.839237 0.197766 0.396324 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 4.709473580725377,
"density_atomic": 0.06567238688324376,
"volume": 1339.9847969048483,
"volume_molar": 9.16997393547842,
"formula_full": "K12 Sb20 O56",
"formula_reduced": "K3Sb5O14",
"formula_anonymous": "A3B5C14",
"energy": -546.79136321,
"energy_per_atom": -6.213538218295454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.31936321,
"band_gap": 1.5535,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.350000Z",
"spacegroup": 55
},
{
"id": "mp-1224471",
"created_at": "2022-09-04T14:40:40.474458Z",
"structure_string": "Li28 Ce10 Si22 N38 O14 F4\n1.0\n0.000000 7.695203 0.000000\n0.000000 0.000000 10.096084\n17.248509 0.000000 0.000000\nLi Ce Si N O F\n28 10 22 38 14 4\ndirect\n0.750000 0.755754 0.065791 Li\n0.750000 0.750958 0.435930 Li\n0.250000 0.249042 0.935930 Li\n0.250000 0.244246 0.565791 Li\n0.750000 0.456702 0.012490 Li\n0.750000 0.455111 0.487615 Li\n0.250000 0.544889 0.987615 Li\n0.250000 0.543298 0.512490 Li\n0.750000 0.528072 0.851896 Li\n0.750000 0.527636 0.647984 Li\n0.250000 0.472364 0.147984 Li\n0.250000 0.471928 0.351896 Li\n0.411700 0.010558 0.827091 Li\n0.403182 0.013224 0.671419 Li\n0.088300 0.010558 0.827091 Li\n0.096818 0.013224 0.671419 Li\n0.596818 0.986776 0.171419 Li\n0.588300 0.989442 0.327091 Li\n0.903182 0.986776 0.171419 Li\n0.911700 0.989442 0.327091 Li\n0.497847 0.376557 0.884505 Li\n0.496916 0.376052 0.615153 Li\n0.002153 0.376557 0.884505 Li\n0.003083 0.376052 0.615153 Li\n0.503084 0.623948 0.115153 Li\n0.502153 0.623443 0.384505 Li\n0.996916 0.623948 0.115153 Li\n0.997847 0.623443 0.384505 Li\n0.488887 0.272012 0.249958 Ce\n0.011113 0.272012 0.249958 Ce\n0.511113 0.727988 0.749958 Ce\n0.988887 0.727988 0.749958 Ce\n0.250000 0.815399 0.249978 Ce\n0.750000 0.184601 0.749978 Ce\n0.511264 0.997827 0.004308 Ce\n0.488736 0.002173 0.504308 Ce\n0.988736 0.997827 0.004308 Ce\n0.011264 0.002173 0.504308 Ce\n0.454907 0.302907 0.064256 Si\n0.454918 0.302913 0.435761 Si\n0.045093 0.302907 0.064256 Si\n0.045082 0.302913 0.435761 Si\n0.545082 0.697087 0.935761 Si\n0.545093 0.697093 0.564256 Si\n0.954918 0.697087 0.935761 Si\n0.954907 0.697093 0.564256 Si\n0.250000 0.081445 0.148539 Si\n0.250000 0.081669 0.351639 Si\n0.750000 0.918331 0.851639 Si\n0.750000 0.918555 0.648539 Si\n0.250000 0.771131 0.066856 Si\n0.250000 0.771311 0.433085 Si\n0.750000 0.228689 0.933085 Si\n0.750000 0.228869 0.566856 Si\n0.750000 0.478444 0.157889 Si\n0.750000 0.478422 0.342064 Si\n0.250000 0.521578 0.842064 Si\n0.250000 0.521556 0.657889 Si\n0.750000 0.740923 0.250173 Si\n0.250000 0.259077 0.750173 Si\n0.560458 0.424015 0.117824 N\n0.560143 0.423674 0.381743 N\n0.939542 0.424015 0.117824 N\n0.939857 0.423674 0.381743 N\n0.439857 0.576326 0.881743 N\n0.439542 0.575985 0.617824 N\n0.060143 0.576326 0.881743 N\n0.060458 0.575985 0.617824 N\n0.556261 0.254672 0.979082 N\n0.557616 0.256345 0.520706 N\n0.943739 0.254672 0.979082 N\n0.942384 0.256345 0.520706 N\n0.442384 0.743655 0.020706 N\n0.443739 0.745328 0.479082 N\n0.057616 0.743655 0.020706 N\n0.056261 0.745328 0.479082 N\n0.750000 0.647367 0.166180 N\n0.750000 0.647510 0.334368 N\n0.250000 0.352490 0.834368 N\n0.250000 0.352633 0.666180 N\n0.557449 0.843298 0.878377 N\n0.558117 0.842239 0.622405 N\n0.942551 0.843298 0.878377 N\n0.941883 0.842239 0.622405 N\n0.441883 0.157761 0.122405 N\n0.442551 0.156702 0.378377 N\n0.058117 0.157761 0.122405 N\n0.057449 0.156702 0.378377 N\n0.750000 0.934516 0.750101 N\n0.250000 0.065484 0.250101 N\n0.250000 0.361625 0.041111 N\n0.250000 0.361681 0.458533 N\n0.750000 0.638319 0.958533 N\n0.750000 0.638375 0.541111 N\n0.250000 0.927828 0.105227 N\n0.250000 0.927662 0.394441 N\n0.750000 0.072338 0.894441 N\n0.750000 0.072172 0.605227 N\n0.250000 0.589831 0.749931 O\n0.750000 0.410169 0.249931 O\n0.750000 0.334919 0.856619 O\n0.750000 0.334503 0.643630 O\n0.250000 0.665497 0.143630 O\n0.250000 0.665081 0.356619 O\n0.573560 0.842923 0.250489 O\n0.926440 0.842923 0.250489 O\n0.426440 0.157077 0.750489 O\n0.073560 0.157077 0.750489 O\n0.750000 0.951619 0.078608 O\n0.250000 0.048381 0.578608 O\n0.750000 0.609747 0.749906 O\n0.250000 0.390253 0.249906 O\n0.750000 0.946603 0.412247 F\n0.250000 0.053397 0.912247 F\n0.750000 0.093044 0.251013 F\n0.250000 0.906956 0.751013 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"Li",
"Ce",
"Si",
"N",
"O",
"F"
],
"chemical_system": "Ce-F-Li-N-O-Si",
"density": 3.7739963337603846,
"density_atomic": 0.08656321805165328,
"volume": 1340.0610861160621,
"volume_molar": 6.956928006542593,
"formula_full": "Li28 Ce10 Si22 N38 O14 F4",
"formula_reduced": "Li14Ce5Si11N19O7F2",
"formula_anonymous": "A2B5C7D11E14F19",
"energy": -838.16513183,
"energy_per_atom": -7.225561481293103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.98113183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0307271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.800000Z",
"spacegroup": 31
},
{
"id": "mp-29384",
"created_at": "2022-09-04T14:41:20.556019Z",
"structure_string": "Rb12 Tl4 Cl24\n1.0\n8.078530 0.000000 0.000000\n0.000000 12.922393 0.000000\n0.000000 4.185165 12.837844\nRb Tl Cl\n12 4 24\ndirect\n0.564054 0.263020 0.183663 Rb\n0.064054 0.236980 0.816337 Rb\n0.435946 0.736980 0.816337 Rb\n0.935946 0.763020 0.183663 Rb\n0.065124 0.115074 0.180324 Rb\n0.565123 0.384926 0.819676 Rb\n0.934876 0.884926 0.819676 Rb\n0.434876 0.615074 0.180324 Rb\n0.040591 0.358819 0.403994 Rb\n0.540591 0.141181 0.596006 Rb\n0.959409 0.641181 0.596006 Rb\n0.459409 0.858819 0.403994 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.000000 Tl\n0.813572 0.149463 0.371419 Cl\n0.313572 0.350537 0.628581 Cl\n0.186428 0.850537 0.628581 Cl\n0.686428 0.649463 0.371419 Cl\n0.698385 0.006611 0.151161 Cl\n0.198385 0.493389 0.848839 Cl\n0.301615 0.993389 0.848839 Cl\n0.801615 0.506611 0.151161 Cl\n0.001325 0.122278 0.620021 Cl\n0.501325 0.377722 0.379979 Cl\n0.998675 0.877722 0.379979 Cl\n0.498675 0.622278 0.620021 Cl\n0.360236 0.187617 0.999318 Cl\n0.860236 0.312383 0.000682 Cl\n0.639764 0.812383 0.000682 Cl\n0.139764 0.687617 0.999318 Cl\n0.208889 0.394877 0.149517 Cl\n0.708889 0.105123 0.850483 Cl\n0.791111 0.605123 0.850483 Cl\n0.291111 0.894877 0.149517 Cl\n0.226820 0.600879 0.400456 Cl\n0.726820 0.899121 0.599544 Cl\n0.773180 0.399121 0.599544 Cl\n0.273180 0.100879 0.400456 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Tl",
"Cl"
],
"chemical_system": "Cl-Rb-Tl",
"density": 3.337969304373052,
"density_atomic": 0.029846445036598154,
"volume": 1340.1931101325938,
"volume_molar": 20.177078887001652,
"formula_full": "Rb12 Tl4 Cl24",
"formula_reduced": "Rb3TlCl6",
"formula_anonymous": "AB3C6",
"energy": -139.8861976,
"energy_per_atom": -3.49715494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.1501976,
"band_gap": 2.0482,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.019000Z",
"spacegroup": 14
},
{
"id": "mp-1209416",
"created_at": "2022-09-04T14:42:55.639869Z",
"structure_string": "Rb12 Er4 Cl24\n1.0\n4.009674 13.097629 0.000000\n-4.009674 13.097629 0.000000\n0.000000 2.139513 12.760498\nRb Er Cl\n12 4 24\ndirect\n0.303475 0.795755 0.067091 Rb\n0.696525 0.204245 0.932909 Rb\n0.204245 0.696525 0.432909 Rb\n0.795755 0.303475 0.567091 Rb\n0.466377 0.841108 0.355621 Rb\n0.533623 0.158892 0.644379 Rb\n0.158892 0.533623 0.144379 Rb\n0.841108 0.466377 0.855621 Rb\n0.651136 0.025437 0.299510 Rb\n0.348864 0.974563 0.700490 Rb\n0.974563 0.348864 0.200490 Rb\n0.025437 0.651136 0.799510 Rb\n0.783632 0.216368 0.250000 Er\n0.216368 0.783632 0.750000 Er\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.621410 0.724570 0.081450 Cl\n0.378590 0.275430 0.918550 Cl\n0.275430 0.378590 0.418550 Cl\n0.724570 0.621410 0.581450 Cl\n0.496456 0.387321 0.180358 Cl\n0.503544 0.612679 0.819642 Cl\n0.612679 0.503544 0.319642 Cl\n0.387321 0.496456 0.680358 Cl\n0.780577 0.865097 0.035097 Cl\n0.219423 0.134903 0.964903 Cl\n0.134903 0.219423 0.464903 Cl\n0.865097 0.780577 0.535097 Cl\n0.915586 0.967911 0.694670 Cl\n0.084414 0.032089 0.305330 Cl\n0.032089 0.084414 0.805330 Cl\n0.967911 0.915586 0.194670 Cl\n0.716911 0.167211 0.434225 Cl\n0.283089 0.832789 0.565775 Cl\n0.832789 0.283089 0.065775 Cl\n0.167211 0.716911 0.934225 Cl\n0.361398 0.139521 0.185134 Cl\n0.638602 0.860479 0.814866 Cl\n0.860479 0.638602 0.314866 Cl\n0.139521 0.361398 0.685134 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-Rb",
"density": 3.1537445686810006,
"density_atomic": 0.02984424680622754,
"volume": 1340.2918244079551,
"volume_molar": 20.178565065154775,
"formula_full": "Rb12 Er4 Cl24",
"formula_reduced": "Rb3ErCl6",
"formula_anonymous": "AB3C6",
"energy": -174.65642478,
"energy_per_atom": -4.3664106195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.92042478,
"band_gap": 4.9926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.738000Z",
"spacegroup": 15
},
{
"id": "mp-1210820",
"created_at": "2022-09-04T14:42:13.103008Z",
"structure_string": "Nd24 Si16 Ni28\n1.0\n5.945378 0.000000 0.000000\n0.000000 7.517148 0.000000\n0.000000 0.000000 29.989882\nNd Si Ni\n24 16 28\ndirect\n0.113423 0.382807 0.079285 Nd\n0.886577 0.617193 0.920715 Nd\n0.886577 0.617193 0.579285 Nd\n0.886577 0.882807 0.420715 Nd\n0.113423 0.382807 0.420715 Nd\n0.113423 0.117193 0.579285 Nd\n0.113423 0.117193 0.920715 Nd\n0.886577 0.882807 0.079285 Nd\n0.622675 0.250000 0.000000 Nd\n0.377325 0.750000 0.000000 Nd\n0.377325 0.750000 0.500000 Nd\n0.622675 0.250000 0.500000 Nd\n0.126801 0.020214 0.250000 Nd\n0.873199 0.979786 0.750000 Nd\n0.873199 0.520214 0.250000 Nd\n0.126801 0.479786 0.750000 Nd\n0.393523 0.388803 0.181691 Nd\n0.606477 0.611197 0.818309 Nd\n0.606477 0.611197 0.681691 Nd\n0.606477 0.888803 0.318309 Nd\n0.393523 0.388803 0.318309 Nd\n0.393523 0.111197 0.681691 Nd\n0.393523 0.111197 0.818309 Nd\n0.606477 0.888803 0.181691 Nd\n0.111235 0.730844 0.173095 Si\n0.888765 0.269156 0.826905 Si\n0.888765 0.269156 0.673095 Si\n0.888765 0.230844 0.326905 Si\n0.111235 0.730844 0.326905 Si\n0.111235 0.769156 0.673095 Si\n0.111235 0.769156 0.826905 Si\n0.888765 0.230844 0.173095 Si\n0.392063 0.037048 0.082532 Si\n0.607937 0.962952 0.917468 Si\n0.607937 0.962952 0.582532 Si\n0.607937 0.537048 0.417468 Si\n0.392063 0.037048 0.417468 Si\n0.392063 0.462952 0.582532 Si\n0.392063 0.462952 0.917468 Si\n0.607937 0.537048 0.082532 Si\n0.685289 0.175587 0.250000 Ni\n0.314711 0.824413 0.750000 Ni\n0.314711 0.675587 0.250000 Ni\n0.685289 0.324413 0.750000 Ni\n0.646681 0.242753 0.109825 Ni\n0.353319 0.757247 0.890175 Ni\n0.353319 0.757247 0.609825 Ni\n0.353319 0.742753 0.390175 Ni\n0.646681 0.242753 0.390175 Ni\n0.646681 0.257247 0.609825 Ni\n0.646681 0.257247 0.890175 Ni\n0.353319 0.742753 0.109825 Ni\n0.149272 0.094294 0.018358 Ni\n0.850728 0.905706 0.981642 Ni\n0.850728 0.905706 0.518358 Ni\n0.850728 0.594294 0.481642 Ni\n0.149272 0.094294 0.481642 Ni\n0.149272 0.405706 0.518358 Ni\n0.149272 0.405706 0.981642 Ni\n0.850728 0.594294 0.018358 Ni\n0.159222 0.029744 0.148068 Ni\n0.840778 0.970256 0.851932 Ni\n0.840778 0.970256 0.648068 Ni\n0.840778 0.529744 0.351932 Ni\n0.159222 0.029744 0.351932 Ni\n0.159222 0.470256 0.648068 Ni\n0.159222 0.470256 0.851932 Ni\n0.840778 0.529744 0.148068 Ni\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Nd",
"Si",
"Ni"
],
"chemical_system": "Nd-Ni-Si",
"density": 6.881670424917517,
"density_atomic": 0.050734289544891537,
"volume": 1340.3163937051122,
"volume_molar": 11.869961743864357,
"formula_full": "Nd24 Si16 Ni28",
"formula_reduced": "Nd6Si4Ni7",
"formula_anonymous": "A4B6C7",
"energy": -404.79260504,
"energy_per_atom": -5.952832427058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.79260504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1812251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.289000Z",
"spacegroup": 57
},
{
"id": "mp-1215057",
"created_at": "2022-09-04T14:43:12.679928Z",
"structure_string": "Co4 Pd4 N20 Cl20 O4\n1.0\n10.822241 0.000000 0.000000\n0.000000 7.773997 0.000000\n0.000000 2.367181 15.931787\nCo Pd N Cl O\n4 4 20 20 4\ndirect\n0.202020 0.421092 0.321931 Co\n0.797980 0.578908 0.678069 Co\n0.702020 0.578908 0.178069 Co\n0.297980 0.421092 0.821931 Co\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.231378 0.621055 0.265092 N\n0.768622 0.378945 0.734908 N\n0.731378 0.378945 0.234908 N\n0.268622 0.621055 0.765092 N\n0.308752 0.375105 0.423865 N\n0.691248 0.624895 0.576135 N\n0.808752 0.624895 0.076135 N\n0.191248 0.375105 0.923865 N\n0.068297 0.313386 0.350438 N\n0.931703 0.686614 0.649562 N\n0.568297 0.686614 0.149562 N\n0.431703 0.313386 0.850438 N\n0.290354 0.272779 0.242872 N\n0.709646 0.727221 0.757128 N\n0.790354 0.727221 0.257128 N\n0.209646 0.272779 0.742872 N\n0.318110 0.198869 0.191522 N\n0.681890 0.801131 0.808478 N\n0.818110 0.801131 0.308478 N\n0.181890 0.198869 0.691522 N\n0.021676 0.072823 0.133134 Cl\n0.978324 0.927177 0.866866 Cl\n0.521676 0.927177 0.366866 Cl\n0.478324 0.072823 0.633134 Cl\n0.566987 0.260741 0.039097 Cl\n0.433013 0.739259 0.960903 Cl\n0.066987 0.739259 0.460903 Cl\n0.933013 0.260741 0.539097 Cl\n0.454736 0.440363 0.395702 Cl\n0.545264 0.559637 0.604298 Cl\n0.954736 0.559637 0.104298 Cl\n0.045264 0.440363 0.895702 Cl\n0.308760 0.130176 0.460923 Cl\n0.691240 0.869824 0.539077 Cl\n0.808760 0.869824 0.039077 Cl\n0.191240 0.130176 0.960923 Cl\n0.521104 0.886584 0.141055 Cl\n0.478896 0.113416 0.858945 Cl\n0.021104 0.113416 0.358945 Cl\n0.978896 0.886584 0.641055 Cl\n0.210732 0.742585 0.215314 O\n0.789268 0.257415 0.784686 O\n0.710732 0.257415 0.284686 O\n0.289268 0.742585 0.715314 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Co",
"Pd",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-N-O-Pd",
"density": 2.124158722040167,
"density_atomic": 0.03879513633965337,
"volume": 1340.3742042491458,
"volume_molar": 15.52292717127182,
"formula_full": "Co4 Pd4 N20 Cl20 O4",
"formula_reduced": "CoPdN5Cl5O",
"formula_anonymous": "ABCD5E5",
"energy": -270.60348938,
"energy_per_atom": -5.203913257307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.02348938,
"band_gap": 0.4001999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1091773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.876000Z",
"spacegroup": 14
},
{
"id": "mp-1096129",
"created_at": "2022-09-04T14:45:01.535295Z",
"structure_string": "La2 Hg1 Ru1\n1.0\n-5.811984 6.408744 8.997233\n5.811984 -6.408744 8.997233\n5.811984 6.408744 -8.997233\nLa Hg Ru\n2 1 1\ndirect\n0.000000 0.200524 0.200524 La\n0.000000 0.799476 0.799476 La\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Hg",
"Ru"
],
"chemical_system": "Hg-La-Ru",
"density": 0.7178182009579159,
"density_atomic": 0.002983964819876838,
"volume": 1340.498377646791,
"volume_molar": 201.81674796851533,
"formula_full": "La2 Hg1 Ru1",
"formula_reduced": "La2HgRu",
"formula_anonymous": "ABC2",
"energy": -13.5061348,
"energy_per_atom": -3.3765337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.5061348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8860113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.726000Z",
"spacegroup": 71
},
{
"id": "mp-773075",
"created_at": "2022-09-04T14:45:22.573792Z",
"structure_string": "Li8 V8 Si24 O60\n1.0\n7.326461 -8.839434 0.000000\n7.326461 8.839434 0.000000\n0.000000 0.000000 10.349816\nLi V Si O\n8 8 24 60\ndirect\n0.996535 0.503465 0.250000 Li\n0.503465 0.996535 0.750000 Li\n0.395325 0.604675 0.744437 Li\n0.895325 0.104675 0.755563 Li\n0.604675 0.395325 0.255563 Li\n0.104675 0.895325 0.244437 Li\n0.496535 0.003465 0.250000 Li\n0.003465 0.496535 0.750000 Li\n0.241336 0.241336 0.000000 V\n0.340675 0.159325 0.250000 V\n0.159325 0.340675 0.750000 V\n0.258664 0.258664 0.500000 V\n0.741336 0.741336 0.500000 V\n0.659325 0.840675 0.750000 V\n0.840675 0.659325 0.250000 V\n0.758664 0.758664 0.000000 V\n0.033784 0.183235 0.194213 Si\n0.183235 0.033784 0.805787 Si\n0.581550 0.199315 0.459186 Si\n0.699315 0.081550 0.959186 Si\n0.199315 0.581550 0.540814 Si\n0.081550 0.699315 0.040814 Si\n0.466216 0.316765 0.694213 Si\n0.316765 0.466216 0.305787 Si\n0.259445 0.525232 0.012652 Si\n0.759445 0.025232 0.487348 Si\n0.525232 0.259445 0.987348 Si\n0.025232 0.759445 0.512652 Si\n0.474768 0.740555 0.012652 Si\n0.974768 0.240555 0.487348 Si\n0.740555 0.474768 0.987348 Si\n0.240555 0.974768 0.512652 Si\n0.533784 0.683235 0.305787 Si\n0.683235 0.533784 0.694213 Si\n0.800685 0.418450 0.459186 Si\n0.918450 0.300685 0.959186 Si\n0.418450 0.800685 0.540814 Si\n0.300685 0.918450 0.040814 Si\n0.816765 0.966216 0.194213 Si\n0.966216 0.816765 0.805787 Si\n0.244456 0.010439 0.666730 O\n0.010439 0.244456 0.333270 O\n0.166756 0.162151 0.169959 O\n0.162151 0.166756 0.830041 O\n0.089701 0.249957 0.577081 O\n0.249957 0.089701 0.422919 O\n0.410299 0.250043 0.077081 O\n0.250043 0.410299 0.922919 O\n0.333244 0.337849 0.669959 O\n0.337849 0.333244 0.330041 O\n0.513657 0.156880 0.328054 O\n0.656880 0.013657 0.828054 O\n0.156880 0.513657 0.671946 O\n0.013657 0.656880 0.171946 O\n0.497428 0.226252 0.580671 O\n0.726252 0.997428 0.080671 O\n0.997428 0.726252 0.919329 O\n0.226252 0.497428 0.419329 O\n0.097771 0.651799 0.484886 O\n0.651799 0.097771 0.515114 O\n0.597771 0.151799 0.015114 O\n0.151799 0.597771 0.984886 O\n0.255544 0.489561 0.166730 O\n0.489561 0.255544 0.833270 O\n0.054062 0.945938 0.814613 O\n0.384030 0.615970 0.971480 O\n0.674596 0.325404 0.424683 O\n0.945938 0.054062 0.185387 O\n0.825404 0.174596 0.924683 O\n0.884030 0.115970 0.528520 O\n0.615970 0.384030 0.028520 O\n0.554062 0.445938 0.685387 O\n0.445938 0.554062 0.314613 O\n0.115970 0.884030 0.471480 O\n0.325404 0.674596 0.575317 O\n0.174596 0.825404 0.075317 O\n0.510439 0.744456 0.166730 O\n0.744456 0.510439 0.833270 O\n0.402229 0.848201 0.984886 O\n0.848201 0.402229 0.015114 O\n0.902229 0.348201 0.515114 O\n0.348201 0.902229 0.484886 O\n0.273748 0.002572 0.919329 O\n0.773748 0.502572 0.580671 O\n0.002572 0.273748 0.080671 O\n0.502572 0.773748 0.419329 O\n0.986343 0.343120 0.828054 O\n0.843120 0.486343 0.328054 O\n0.486343 0.843120 0.671946 O\n0.343120 0.986343 0.171946 O\n0.666756 0.662151 0.330041 O\n0.662151 0.666756 0.669959 O\n0.589701 0.749957 0.922919 O\n0.749957 0.589701 0.077081 O\n0.750043 0.910299 0.577081 O\n0.910299 0.750043 0.422919 O\n0.837849 0.833244 0.169959 O\n0.833244 0.837849 0.830041 O\n0.989561 0.755544 0.666730 O\n0.755544 0.989561 0.333270 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.5976578246007063,
"density_atomic": 0.07459653856830602,
"volume": 1340.5447748548377,
"volume_molar": 8.072949329258341,
"formula_full": "Li8 V8 Si24 O60",
"formula_reduced": "Li2V2(Si2O5)3",
"formula_anonymous": "A2B2C6D15",
"energy": -798.1351575900001,
"energy_per_atom": -7.981351575900001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -743.31515759,
"band_gap": 0.8683999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.6179316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.692000Z",
"spacegroup": 64
},
{
"id": "mp-867519",
"created_at": "2022-09-04T14:45:54.213245Z",
"structure_string": "Mo4 H72 C20 N16 O16\n1.0\n11.026466 0.000000 0.000000\n0.000000 11.026466 0.000000\n0.000000 0.000000 11.026466\nMo H C N O\n4 72 20 16 16\ndirect\n0.498722 0.998722 0.501278 Mo\n0.998722 0.501278 0.498722 Mo\n0.501278 0.498722 0.998722 Mo\n0.001278 0.001278 0.001278 Mo\n0.335310 0.235103 0.497401 H\n0.502599 0.835310 0.264897 H\n0.735103 0.002599 0.664690 H\n0.835310 0.264897 0.502599 H\n0.002599 0.664690 0.735103 H\n0.235103 0.497401 0.335310 H\n0.664690 0.735103 0.002599 H\n0.497401 0.335310 0.235103 H\n0.264897 0.502599 0.835310 H\n0.164690 0.764897 0.997401 H\n0.997401 0.164690 0.764897 H\n0.764897 0.997401 0.164690 H\n0.230572 0.355535 0.497792 H\n0.502208 0.730572 0.144465 H\n0.855535 0.002208 0.769428 H\n0.730572 0.144465 0.502208 H\n0.002208 0.769428 0.855535 H\n0.355535 0.497792 0.230572 H\n0.769428 0.855535 0.002208 H\n0.497792 0.230572 0.355535 H\n0.144465 0.502208 0.730572 H\n0.269428 0.644465 0.997792 H\n0.997792 0.269428 0.644465 H\n0.644465 0.997792 0.269428 H\n0.753990 0.644836 0.632330 H\n0.367670 0.253990 0.855164 H\n0.144836 0.867670 0.246010 H\n0.253990 0.855164 0.367670 H\n0.867670 0.246010 0.144836 H\n0.644836 0.632330 0.753990 H\n0.246010 0.144836 0.867670 H\n0.632330 0.753990 0.644836 H\n0.855164 0.367670 0.253990 H\n0.746010 0.355164 0.132330 H\n0.132330 0.746010 0.355164 H\n0.355164 0.132330 0.746010 H\n0.394203 0.551752 0.544781 H\n0.455219 0.894203 0.948248 H\n0.051752 0.955219 0.605797 H\n0.894203 0.948248 0.455219 H\n0.955219 0.605797 0.051752 H\n0.551752 0.544781 0.394203 H\n0.605797 0.051752 0.955219 H\n0.544781 0.394203 0.551752 H\n0.948248 0.455219 0.894203 H\n0.105797 0.448248 0.044781 H\n0.044781 0.105797 0.448248 H\n0.448248 0.044781 0.105797 H\n0.437433 0.706696 0.570463 H\n0.429537 0.937433 0.793304 H\n0.206696 0.929537 0.562567 H\n0.937433 0.793304 0.429537 H\n0.929537 0.562567 0.206696 H\n0.706696 0.570463 0.437433 H\n0.562567 0.206696 0.929537 H\n0.570463 0.437433 0.706696 H\n0.793304 0.429537 0.937433 H\n0.062567 0.293304 0.070463 H\n0.070463 0.062567 0.293304 H\n0.293304 0.070463 0.062567 H\n0.429451 0.598761 0.696362 H\n0.303638 0.929451 0.901239 H\n0.098761 0.803638 0.570549 H\n0.929451 0.901239 0.303638 H\n0.803638 0.570549 0.098761 H\n0.598761 0.696362 0.429451 H\n0.570549 0.098761 0.803638 H\n0.696362 0.429451 0.598761 H\n0.901239 0.303638 0.929451 H\n0.070549 0.401239 0.196362 H\n0.196362 0.070549 0.401239 H\n0.401239 0.196362 0.070549 H\n0.362031 0.362031 0.362031 C\n0.637969 0.862031 0.137969 C\n0.862031 0.137969 0.637969 C\n0.137969 0.637969 0.862031 C\n0.659096 0.659096 0.659096 C\n0.340904 0.159096 0.840904 C\n0.159096 0.840904 0.340904 C\n0.840904 0.340904 0.159096 C\n0.449904 0.612606 0.600091 C\n0.399909 0.949904 0.887394 C\n0.112606 0.899909 0.550096 C\n0.949904 0.887394 0.399909 C\n0.899909 0.550096 0.112606 C\n0.612606 0.600091 0.449904 C\n0.550096 0.112606 0.899909 C\n0.600091 0.449904 0.612606 C\n0.887394 0.399909 0.949904 C\n0.050096 0.387394 0.100091 C\n0.100091 0.050096 0.387394 C\n0.387394 0.100091 0.050096 C\n0.308768 0.318338 0.462410 N\n0.537590 0.808768 0.181662 N\n0.818338 0.037590 0.691232 N\n0.808768 0.181662 0.537590 N\n0.037590 0.691232 0.818338 N\n0.318338 0.462410 0.308768 N\n0.691232 0.818338 0.037590 N\n0.462410 0.308768 0.318338 N\n0.181662 0.537590 0.808768 N\n0.191232 0.681662 0.962410 N\n0.962410 0.191232 0.681662 N\n0.681662 0.962410 0.191232 N\n0.580349 0.580349 0.580349 N\n0.419651 0.080349 0.919651 N\n0.080349 0.919651 0.419651 N\n0.919651 0.419651 0.080349 N\n0.593573 0.093573 0.406427 O\n0.093573 0.406427 0.593573 O\n0.406427 0.593573 0.093573 O\n0.906427 0.906427 0.906427 O\n0.366064 0.082869 0.544567 O\n0.455433 0.866064 0.417131 O\n0.582869 0.955433 0.633936 O\n0.866064 0.417131 0.455433 O\n0.955433 0.633936 0.582869 O\n0.082869 0.544567 0.366064 O\n0.633936 0.582869 0.955433 O\n0.544567 0.366064 0.082869 O\n0.417131 0.455433 0.866064 O\n0.133936 0.917131 0.044567 O\n0.044567 0.133936 0.917131 O\n0.917131 0.044567 0.133936 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O",
"density": 1.4574205479945763,
"density_atomic": 0.09547747863441768,
"volume": 1340.630291360235,
"volume_molar": 6.307394001321208,
"formula_full": "Mo4 H72 C20 N16 O16",
"formula_reduced": "MoH18C5(NO)4",
"formula_anonymous": "AB4C4D5E18",
"energy": -757.63187481,
"energy_per_atom": -5.918999021953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.05587481,
"band_gap": 4.346500000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.309000Z",
"spacegroup": 198
},
{
"id": "mp-1212595",
"created_at": "2022-09-04T14:40:09.848605Z",
"structure_string": "Ho4 Hf4 Mo14 O56\n1.0\n4.969103 10.505053 0.000000\n-4.969103 10.505053 0.000000\n0.000000 5.527259 12.841778\nHo Hf Mo O\n4 4 14 56\ndirect\n0.148969 0.124252 0.063503 Ho\n0.851031 0.875748 0.936497 Ho\n0.875748 0.851031 0.436497 Ho\n0.124252 0.148969 0.563503 Ho\n0.420513 0.348557 0.187193 Hf\n0.579487 0.651443 0.812807 Hf\n0.651443 0.579487 0.312807 Hf\n0.348557 0.420513 0.687193 Hf\n0.499287 0.988020 0.172748 Mo\n0.500713 0.011980 0.827252 Mo\n0.011980 0.500713 0.327252 Mo\n0.988020 0.499287 0.672748 Mo\n0.456552 0.226635 0.477360 Mo\n0.543448 0.773365 0.522640 Mo\n0.773365 0.543448 0.022640 Mo\n0.226635 0.456552 0.977360 Mo\n0.812611 0.065739 0.147093 Mo\n0.187389 0.934261 0.852907 Mo\n0.934261 0.187389 0.352907 Mo\n0.065739 0.812611 0.647093 Mo\n0.295446 0.704554 0.250000 Mo\n0.704554 0.295446 0.750000 Mo\n0.487620 0.125332 0.218307 O\n0.512380 0.874668 0.781693 O\n0.874668 0.512380 0.281693 O\n0.125332 0.487620 0.718307 O\n0.643549 0.069600 0.495282 O\n0.356451 0.930400 0.504718 O\n0.930400 0.356451 0.004718 O\n0.069600 0.643549 0.995282 O\n0.315813 0.060181 0.165189 O\n0.684187 0.939819 0.834811 O\n0.939819 0.684187 0.334811 O\n0.060181 0.315813 0.665189 O\n0.934918 0.024354 0.398334 O\n0.065082 0.975646 0.601666 O\n0.975646 0.065082 0.101666 O\n0.024354 0.934918 0.898334 O\n0.797816 0.995533 0.283631 O\n0.202184 0.004467 0.716369 O\n0.004467 0.202184 0.216369 O\n0.995533 0.797816 0.783631 O\n0.575598 0.806090 0.261330 O\n0.424402 0.193910 0.738670 O\n0.193910 0.424402 0.238670 O\n0.806090 0.575598 0.761330 O\n0.666777 0.829697 0.470294 O\n0.333223 0.170303 0.529706 O\n0.170303 0.333223 0.029706 O\n0.829697 0.666777 0.970294 O\n0.829927 0.946409 0.082617 O\n0.170073 0.053591 0.917383 O\n0.053591 0.170073 0.417383 O\n0.946409 0.829927 0.582617 O\n0.612607 0.960089 0.047512 O\n0.387393 0.039911 0.952488 O\n0.039911 0.387393 0.452488 O\n0.960089 0.612607 0.547512 O\n0.375488 0.390206 0.043141 O\n0.624512 0.609794 0.956859 O\n0.609794 0.624512 0.456859 O\n0.390206 0.375488 0.543141 O\n0.259079 0.869319 0.156857 O\n0.740921 0.130681 0.843143 O\n0.130681 0.740921 0.343143 O\n0.869319 0.259079 0.656857 O\n0.438963 0.639189 0.319940 O\n0.561037 0.360811 0.680060 O\n0.360811 0.561037 0.180060 O\n0.639189 0.438963 0.819940 O\n0.643378 0.263568 0.124809 O\n0.356622 0.736432 0.875191 O\n0.736432 0.356622 0.375191 O\n0.263568 0.643378 0.624809 O\n0.448867 0.303172 0.339409 O\n0.551133 0.696828 0.660591 O\n0.696828 0.551133 0.160591 O\n0.303172 0.448867 0.839409 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Ho",
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Ho-Mo-O",
"density": 4.474685746958153,
"density_atomic": 0.05817859144587207,
"volume": 1340.6993545481293,
"volume_molar": 10.35112849991023,
"formula_full": "Ho4 Hf4 Mo14 O56",
"formula_reduced": "Ho2Hf2(MoO4)7",
"formula_anonymous": "A2B2C7D28",
"energy": -688.85391744,
"energy_per_atom": -8.83146048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.55391744,
"band_gap": 3.1817,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.667000Z",
"spacegroup": 15
},
{
"id": "mp-557989",
"created_at": "2022-09-04T14:42:38.097419Z",
"structure_string": "K12 Sb20 O56\n1.0\n7.277959 0.000000 0.000000\n0.000000 7.461433 0.000000\n0.000000 0.000000 24.689668\nK Sb O\n12 20 56\ndirect\n0.103504 0.010745 0.383159 K\n0.722831 0.969804 0.484823 K\n0.616032 0.496137 0.205807 K\n0.396496 0.010745 0.883159 K\n0.883968 0.496137 0.705807 K\n0.896496 0.010745 0.616841 K\n0.603504 0.010745 0.116841 K\n0.222831 0.969804 0.015177 K\n0.777169 0.969804 0.984823 K\n0.277169 0.969804 0.515177 K\n0.383968 0.496137 0.794193 K\n0.116032 0.496137 0.294193 K\n0.175161 0.986607 0.756138 Sb\n0.582553 0.487335 0.942947 Sb\n0.824839 0.986607 0.243862 Sb\n0.390379 0.752008 0.645166 Sb\n0.082553 0.487335 0.557053 Sb\n0.609621 0.752008 0.354834 Sb\n0.675161 0.986607 0.743862 Sb\n0.109621 0.752008 0.145166 Sb\n0.890379 0.752008 0.854834 Sb\n0.109003 0.223140 0.145436 Sb\n0.405895 0.486635 0.437722 Sb\n0.890997 0.223140 0.854564 Sb\n0.917447 0.487335 0.442947 Sb\n0.390997 0.223140 0.645436 Sb\n0.417447 0.487335 0.057053 Sb\n0.905895 0.486635 0.062278 Sb\n0.324839 0.986607 0.256138 Sb\n0.094105 0.486635 0.937722 Sb\n0.594105 0.486635 0.562278 Sb\n0.609003 0.223140 0.354564 Sb\n0.660771 0.484786 0.094008 O\n0.739007 0.211891 0.788461 O\n0.622367 0.172012 0.685365 O\n0.239007 0.211891 0.711539 O\n0.839229 0.484786 0.594008 O\n0.953216 0.230614 0.074112 O\n0.435071 0.984857 0.781538 O\n0.837913 0.687135 0.397248 O\n0.453216 0.230614 0.425888 O\n0.660406 0.487279 0.482373 O\n0.160900 0.292179 0.604605 O\n0.761703 0.760754 0.288710 O\n0.027248 0.487683 0.142578 O\n0.935071 0.984857 0.718462 O\n0.377633 0.172012 0.314635 O\n0.238297 0.760754 0.711290 O\n0.839100 0.292179 0.395395 O\n0.046784 0.230614 0.925888 O\n0.339100 0.292179 0.104605 O\n0.047463 0.743313 0.926313 O\n0.160771 0.484786 0.405992 O\n0.472752 0.487683 0.642578 O\n0.682115 0.987824 0.380677 O\n0.546784 0.230614 0.574112 O\n0.839594 0.487279 0.982373 O\n0.527248 0.487683 0.357422 O\n0.260993 0.211891 0.211539 O\n0.339229 0.484786 0.905992 O\n0.621629 0.802594 0.685185 O\n0.122367 0.172012 0.814635 O\n0.121629 0.802594 0.814815 O\n0.452537 0.743313 0.426313 O\n0.000000 0.308165 0.500000 O\n0.878371 0.802594 0.185185 O\n0.160406 0.487279 0.017627 O\n0.500000 0.666381 0.000000 O\n0.564929 0.984857 0.218462 O\n0.162087 0.687135 0.602752 O\n0.972752 0.487683 0.857422 O\n0.378371 0.802594 0.314815 O\n0.660900 0.292179 0.895395 O\n0.547463 0.743313 0.573687 O\n0.182115 0.987824 0.119323 O\n0.000000 0.666381 0.500000 O\n0.877633 0.172012 0.185365 O\n0.500000 0.308165 0.000000 O\n0.738297 0.760754 0.788710 O\n0.952537 0.743313 0.073687 O\n0.339594 0.487279 0.517627 O\n0.064929 0.984857 0.281538 O\n0.317885 0.987824 0.619323 O\n0.662087 0.687135 0.897248 O\n0.760993 0.211891 0.288461 O\n0.337913 0.687135 0.102752 O\n0.261703 0.760754 0.211290 O\n0.817885 0.987824 0.880677 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 4.706793419683795,
"density_atomic": 0.06563501273307279,
"volume": 1340.7478163809014,
"volume_molar": 9.175195538532298,
"formula_full": "K12 Sb20 O56",
"formula_reduced": "K3Sb5O14",
"formula_anonymous": "A3B5C14",
"energy": -546.78244577,
"energy_per_atom": -6.21343688375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.31044577,
"band_gap": 1.3527,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.109000Z",
"spacegroup": 32
}
]
}