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=-formula_anonymous&page=11504",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=11502",
"results": [
{
"id": "mp-1207885",
"created_at": "2022-09-04T14:44:10.101062Z",
"structure_string": "Y6 Mg4 Si6 O26\n1.0\n4.727680 -8.188582 0.000000\n4.727680 8.188582 0.000000\n0.000000 0.000000 6.614463\nY Mg Si O\n6 4 6 26\ndirect\n0.754411 0.759362 0.750000 Y\n0.245589 0.240638 0.250000 Y\n0.004951 0.245589 0.750000 Y\n0.995049 0.754411 0.250000 Y\n0.240638 0.995049 0.750000 Y\n0.759362 0.004951 0.250000 Y\n0.333333 0.666667 0.016790 Mg\n0.666667 0.333333 0.983210 Mg\n0.666667 0.333333 0.516790 Mg\n0.333333 0.666667 0.483210 Mg\n0.597643 0.974948 0.750000 Si\n0.402357 0.025052 0.250000 Si\n0.377305 0.402357 0.750000 Si\n0.622695 0.597643 0.250000 Si\n0.025052 0.622695 0.750000 Si\n0.974948 0.377305 0.250000 Si\n0.398007 0.865168 0.750000 O\n0.601993 0.134832 0.250000 O\n0.467162 0.601993 0.750000 O\n0.532838 0.398007 0.250000 O\n0.134832 0.532838 0.750000 O\n0.865168 0.467162 0.250000 O\n0.669304 0.916594 0.940201 O\n0.330696 0.083406 0.059799 O\n0.247290 0.330696 0.940201 O\n0.330696 0.083406 0.440201 O\n0.752710 0.669304 0.059799 O\n0.669304 0.916594 0.559799 O\n0.083406 0.752710 0.940201 O\n0.752710 0.669304 0.440201 O\n0.916594 0.247290 0.059799 O\n0.247290 0.330696 0.559799 O\n0.916594 0.247290 0.440201 O\n0.083406 0.752710 0.559799 O\n0.828263 0.497986 0.750000 O\n0.171737 0.502014 0.250000 O\n0.669723 0.171737 0.750000 O\n0.330277 0.828263 0.250000 O\n0.502014 0.330277 0.750000 O\n0.497986 0.669723 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Y",
"density": 3.9400208467780455,
"density_atomic": 0.08201021074169051,
"volume": 512.1313507203192,
"volume_molar": 7.343159718206405,
"formula_full": "Y6 Mg4 Si6 O26",
"formula_reduced": "Y3Mg2Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -347.88292055,
"energy_per_atom": -8.282926679761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.02092055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0003772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.978000Z",
"spacegroup": 176
},
{
"id": "mp-559346",
"created_at": "2022-09-04T14:41:47.825271Z",
"structure_string": "K6 Nb6 Si4 O26\n1.0\n4.623291 -8.007775 0.000000\n4.623291 8.007775 0.000000\n0.000000 0.000000 7.966456\nK Nb Si O\n6 6 4 26\ndirect\n0.383831 0.967716 0.250000 K\n0.616169 0.583885 0.750000 K\n0.032284 0.416115 0.250000 K\n0.583885 0.616169 0.250000 K\n0.416115 0.032284 0.750000 K\n0.967716 0.383831 0.750000 K\n0.761800 0.000000 0.500000 Nb\n0.761800 0.000000 0.000000 Nb\n0.238200 0.238200 0.000000 Nb\n0.238200 0.238200 0.500000 Nb\n0.000000 0.761800 0.500000 Nb\n0.000000 0.761800 0.000000 Nb\n0.333333 0.666667 0.955315 Si\n0.666667 0.333333 0.044685 Si\n0.666667 0.333333 0.455315 Si\n0.333333 0.666667 0.544685 Si\n0.488354 0.307437 0.980284 O\n0.988798 0.743080 0.250000 O\n0.011202 0.754281 0.750000 O\n0.743080 0.988798 0.750000 O\n0.754281 0.011202 0.250000 O\n0.511646 0.819083 0.480284 O\n0.180917 0.692563 0.019716 O\n0.245719 0.256920 0.750000 O\n0.819083 0.511646 0.980284 O\n0.692563 0.180917 0.519716 O\n0.824761 0.824761 0.500000 O\n0.824761 0.824761 0.000000 O\n0.692563 0.180917 0.980284 O\n0.256920 0.245719 0.250000 O\n0.819083 0.511646 0.519716 O\n0.307437 0.488354 0.019716 O\n0.511646 0.819083 0.019716 O\n0.307437 0.488354 0.480284 O\n0.175239 0.000000 0.500000 O\n0.180917 0.692563 0.480284 O\n0.666667 0.333333 0.250000 O\n0.000000 0.175239 0.500000 O\n0.488354 0.307437 0.519716 O\n0.000000 0.175239 0.000000 O\n0.175239 0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 3.7169044051624742,
"density_atomic": 0.07120181120888754,
"volume": 589.8726350764163,
"volume_molar": 8.457847711672125,
"formula_full": "K6 Nb6 Si4 O26",
"formula_reduced": "K3Nb3Si2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -343.22382706,
"energy_per_atom": -8.171995882380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.36182706,
"band_gap": 2.0917000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28Z",
"spacegroup": 190
},
{
"id": "mp-16855",
"created_at": "2022-09-04T14:41:32.526145Z",
"structure_string": "K6 Ta6 Si4 O26\n1.0\n4.602647 -7.972018 0.000000\n4.602647 7.972018 0.000000\n0.000000 0.000000 7.892929\nK Ta Si O\n6 6 4 26\ndirect\n0.402516 0.402516 0.500000 K\n0.000000 0.597484 0.500000 K\n0.611194 0.000000 0.000000 K\n0.388806 0.388806 0.000000 K\n0.597484 0.000000 0.500000 K\n0.000000 0.611194 0.000000 K\n0.237411 0.000000 0.250756 Ta\n0.000000 0.237411 0.749244 Ta\n0.000000 0.237411 0.250756 Ta\n0.762589 0.762589 0.250756 Ta\n0.237411 0.000000 0.749244 Ta\n0.762589 0.762589 0.749244 Ta\n0.666667 0.333333 0.209373 Si\n0.666667 0.333333 0.790627 Si\n0.333333 0.666667 0.790627 Si\n0.333333 0.666667 0.209373 Si\n0.000000 0.231841 0.500000 O\n0.768159 0.768159 0.500000 O\n0.231841 0.000000 0.500000 O\n0.514259 0.695629 0.270862 O\n0.304371 0.818630 0.270862 O\n0.181370 0.485741 0.270862 O\n0.485741 0.181370 0.729138 O\n0.181370 0.485741 0.729138 O\n0.514259 0.695629 0.729138 O\n0.304371 0.818630 0.729138 O\n0.695629 0.514259 0.270862 O\n0.818630 0.304371 0.270862 O\n0.818630 0.304371 0.729138 O\n0.695629 0.514259 0.729138 O\n0.485741 0.181370 0.270862 O\n0.824890 0.000000 0.763793 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.267807 0.000000 0.000000 O\n0.732193 0.732193 0.000000 O\n0.000000 0.267807 0.000000 O\n0.824890 0.000000 0.236207 O\n0.175110 0.175110 0.763793 O\n0.000000 0.824890 0.763793 O\n0.000000 0.824890 0.236207 O\n0.175110 0.175110 0.236207 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Ta",
"Si",
"O"
],
"chemical_system": "K-O-Si-Ta",
"density": 5.299668847168907,
"density_atomic": 0.07251121128381889,
"volume": 579.2207750551319,
"volume_molar": 8.305116758329287,
"formula_full": "K6 Ta6 Si4 O26",
"formula_reduced": "K3Ta3Si2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -360.8436536800001,
"energy_per_atom": -8.591515563809526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.9816536800001,
"band_gap": 2.9089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.472000Z",
"spacegroup": 189
},
{
"id": "mp-732235",
"created_at": "2022-09-04T14:41:04.728960Z",
"structure_string": "Ca4 Y6 Si6 O26\n1.0\n6.913782 0.000000 0.000000\n0.000000 9.468575 0.000000\n0.000000 4.726383 8.205275\nCa Y Si O\n4 6 6 26\ndirect\n0.982791 0.330924 0.335873 Ca\n0.482791 0.669076 0.664127 Ca\n0.487342 0.331156 0.334029 Ca\n0.987342 0.668844 0.665971 Ca\n0.232715 0.993402 0.761572 Y\n0.732715 0.006598 0.238428 Y\n0.233363 0.757547 0.246484 Y\n0.733363 0.242453 0.753516 Y\n0.733497 0.754042 0.005589 Y\n0.233497 0.245958 0.994411 Y\n0.234305 0.607653 0.023400 Si\n0.734305 0.392347 0.976600 Si\n0.234015 0.367222 0.610382 Si\n0.734015 0.632778 0.389618 Si\n0.733407 0.977407 0.631856 Si\n0.233407 0.022593 0.368144 Si\n0.733048 0.524773 0.299098 O\n0.233048 0.475227 0.700902 O\n0.236371 0.114135 0.476465 O\n0.736371 0.885865 0.523535 O\n0.236896 0.407945 0.116881 O\n0.736896 0.592055 0.883119 O\n0.233747 0.699292 0.824948 O\n0.733747 0.300708 0.175052 O\n0.237438 0.473874 0.410528 O\n0.737438 0.526126 0.589472 O\n0.732700 0.176283 0.526144 O\n0.232700 0.823717 0.473856 O\n0.047603 0.666933 0.089594 O\n0.547603 0.333067 0.910406 O\n0.419037 0.671749 0.087151 O\n0.919037 0.328251 0.912849 O\n0.047072 0.242232 0.668086 O\n0.547072 0.757768 0.331914 O\n0.418187 0.239031 0.675381 O\n0.918187 0.760969 0.324619 O\n0.546820 0.909727 0.757067 O\n0.046820 0.090273 0.242933 O\n0.918898 0.912390 0.758638 O\n0.418898 0.087610 0.241362 O\n0.230049 0.999489 0.001935 O\n0.730049 0.000511 0.998065 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.951569130139417,
"density_atomic": 0.07819083378628652,
"volume": 537.1473607097685,
"volume_molar": 7.701850035849332,
"formula_full": "Ca4 Y6 Si6 O26",
"formula_reduced": "Ca2Y3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -356.90317797,
"energy_per_atom": -8.497694713571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.0411779699999,
"band_gap": 0.2759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.437000Z",
"spacegroup": 173
},
{
"id": "mp-1199870",
"created_at": "2022-09-04T14:41:17.072027Z",
"structure_string": "Ca4 Y6 Si6 O26\n1.0\n0.000000 0.000000 6.912220\n-4.691848 8.226141 0.000000\n-4.751960 -8.159997 0.000000\nCa Y Si O\n4 6 6 26\ndirect\n0.018045 0.664597 0.333497 Ca\n0.518045 0.335403 0.666503 Ca\n0.512993 0.665928 0.334597 Ca\n0.012993 0.334072 0.665403 Ca\n0.767341 0.240066 0.246904 Y\n0.267341 0.759934 0.753096 Y\n0.766613 0.752105 0.995711 Y\n0.266613 0.247895 0.004289 Y\n0.266526 0.993898 0.241004 Y\n0.766526 0.006102 0.758996 Y\n0.766018 0.976833 0.369055 Si\n0.266018 0.023167 0.630945 Si\n0.766148 0.389364 0.022235 Si\n0.266148 0.610636 0.977765 Si\n0.266990 0.368081 0.390626 Si\n0.766990 0.631919 0.609374 Si\n0.267151 0.700333 0.176359 O\n0.767151 0.299667 0.823641 O\n0.763455 0.524494 0.409311 O\n0.263455 0.475506 0.590689 O\n0.763183 0.883833 0.475672 O\n0.263183 0.116167 0.524328 O\n0.766835 0.174919 0.475758 O\n0.266835 0.825081 0.524242 O\n0.762749 0.588887 0.115652 O\n0.262749 0.411113 0.884348 O\n0.267425 0.474551 0.298576 O\n0.767425 0.525449 0.701424 O\n0.952156 0.909709 0.242663 O\n0.452156 0.090291 0.757337 O\n0.581419 0.912058 0.240934 O\n0.081419 0.087942 0.759066 O\n0.952300 0.330883 0.089555 O\n0.452300 0.669117 0.910445 O\n0.582296 0.324661 0.085825 O\n0.082296 0.675339 0.914175 O\n0.452727 0.242267 0.331889 O\n0.952727 0.757733 0.668111 O\n0.081437 0.240853 0.327963 O\n0.581437 0.759147 0.672037 O\n0.766893 0.998327 0.999359 O\n0.266893 0.001673 0.000641 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.968629515995785,
"density_atomic": 0.07852841254320381,
"volume": 534.8382660466102,
"volume_molar": 7.668741242778609,
"formula_full": "Ca4 Y6 Si6 O26",
"formula_reduced": "Ca2Y3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -356.90262767,
"energy_per_atom": -8.497681611190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04062767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.302000Z",
"spacegroup": 11
},
{
"id": "mp-557381",
"created_at": "2022-09-04T14:46:03.820731Z",
"structure_string": "Rb6 U6 Ge4 O26\n1.0\n4.961868 -8.594208 0.000000\n4.961868 8.594208 0.000000\n0.000000 0.000000 8.525479\nRb U Ge O\n6 6 4 26\ndirect\n0.971383 0.584016 0.750000 Rb\n0.387367 0.415984 0.250000 Rb\n0.584016 0.971383 0.250000 Rb\n0.415984 0.387367 0.750000 Rb\n0.612633 0.028617 0.750000 Rb\n0.028617 0.612633 0.250000 Rb\n0.000000 0.237923 0.500000 U\n0.000000 0.237923 0.000000 U\n0.237923 0.000000 0.500000 U\n0.237923 0.000000 0.000000 U\n0.762077 0.762077 0.000000 U\n0.762077 0.762077 0.500000 U\n0.333333 0.666667 0.957075 Ge\n0.666667 0.333333 0.042925 Ge\n0.666667 0.333333 0.457075 Ge\n0.333333 0.666667 0.542925 Ge\n0.823246 0.312063 0.520833 O\n0.511183 0.687937 0.479167 O\n0.511183 0.687937 0.020833 O\n0.488817 0.176754 0.979167 O\n0.009909 0.250452 0.750000 O\n0.687937 0.511183 0.520833 O\n0.759458 0.749548 0.250000 O\n0.666667 0.333333 0.250000 O\n0.816324 0.000000 0.000000 O\n0.687937 0.511183 0.979167 O\n0.183676 0.183676 0.500000 O\n0.000000 0.816324 0.500000 O\n0.816324 0.000000 0.500000 O\n0.183676 0.183676 0.000000 O\n0.488817 0.176754 0.520833 O\n0.312063 0.823246 0.020833 O\n0.240542 0.990091 0.750000 O\n0.000000 0.816324 0.000000 O\n0.312063 0.823246 0.479167 O\n0.333333 0.666667 0.750000 O\n0.749548 0.759458 0.750000 O\n0.176754 0.488817 0.479167 O\n0.823246 0.312063 0.979167 O\n0.250452 0.009909 0.250000 O\n0.990091 0.240542 0.250000 O\n0.176754 0.488817 0.020833 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Rb",
"U",
"Ge",
"O"
],
"chemical_system": "Ge-O-Rb-U",
"density": 6.046293984976922,
"density_atomic": 0.05776295982040554,
"volume": 727.1095548182581,
"volume_molar": 10.425609731086873,
"formula_full": "Rb6 U6 Ge4 O26",
"formula_reduced": "Rb3U3Ge2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -346.7129619000001,
"energy_per_atom": -8.255070521428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.8509619,
"band_gap": 0.5333999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0003409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.166000Z",
"spacegroup": 190
},
{
"id": "mp-1214310",
"created_at": "2022-09-04T14:41:28.835756Z",
"structure_string": "Ca4 Gd6 Si6 O26\n1.0\n0.000000 0.000000 -6.956824\n-4.758352 -8.241708 0.000000\n-4.758352 8.241708 0.000000\nCa Gd Si O\n4 6 6 26\ndirect\n0.003756 0.666667 0.333333 Ca\n0.996244 0.333333 0.666667 Ca\n0.503756 0.333333 0.666667 Ca\n0.496244 0.666667 0.333333 Ca\n0.750000 0.751924 0.993193 Gd\n0.250000 0.248076 0.006807 Gd\n0.750000 0.241269 0.248076 Gd\n0.250000 0.758731 0.751924 Gd\n0.750000 0.006807 0.758731 Gd\n0.250000 0.993193 0.241269 Gd\n0.750000 0.974174 0.369347 Si\n0.250000 0.025826 0.630653 Si\n0.750000 0.395174 0.025826 Si\n0.250000 0.604826 0.974174 Si\n0.750000 0.630653 0.604826 Si\n0.250000 0.369347 0.395174 Si\n0.750000 0.879976 0.473558 O\n0.250000 0.120024 0.526442 O\n0.750000 0.593582 0.120024 O\n0.250000 0.406418 0.879976 O\n0.750000 0.526442 0.406418 O\n0.250000 0.473558 0.593582 O\n0.934944 0.909795 0.243662 O\n0.065056 0.090205 0.756338 O\n0.934944 0.333867 0.090205 O\n0.434944 0.090205 0.756338 O\n0.065056 0.666133 0.909795 O\n0.565056 0.909795 0.243662 O\n0.934944 0.756338 0.666133 O\n0.434944 0.666133 0.909795 O\n0.065056 0.243662 0.333867 O\n0.565056 0.333867 0.090205 O\n0.434944 0.243662 0.333867 O\n0.565056 0.756338 0.666133 O\n0.750000 0.520692 0.691394 O\n0.250000 0.479308 0.308606 O\n0.750000 0.170702 0.479308 O\n0.250000 0.829298 0.520692 O\n0.750000 0.308606 0.829298 O\n0.250000 0.691394 0.170702 O\n0.750000 0.000000 0.000000 O\n0.250000 0.000000 0.000000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Gd",
"Si",
"O"
],
"chemical_system": "Ca-Gd-O-Si",
"density": 5.1379081300650515,
"density_atomic": 0.07697230443895506,
"volume": 545.6508065613291,
"volume_molar": 7.823776102190131,
"formula_full": "Ca4 Gd6 Si6 O26",
"formula_reduced": "Ca2Gd3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -401.8143186900001,
"energy_per_atom": -9.567007587857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.95231869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0006656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.820000Z",
"spacegroup": 176
},
{
"id": "mp-1214227",
"created_at": "2022-09-04T14:39:25.204271Z",
"structure_string": "Ca4 La6 Si6 O26\n1.0\n4.873970 -8.441963 0.000000\n4.873970 8.441963 0.000000\n0.000000 0.000000 7.136032\nCa La Si O\n4 6 6 26\ndirect\n0.333333 0.666667 0.003389 Ca\n0.666667 0.333333 0.996611 Ca\n0.666667 0.333333 0.503389 Ca\n0.333333 0.666667 0.496611 Ca\n0.759920 0.748255 0.750000 La\n0.240080 0.251745 0.250000 La\n0.988335 0.240080 0.750000 La\n0.011665 0.759920 0.250000 La\n0.251745 0.011665 0.750000 La\n0.748255 0.988335 0.250000 La\n0.597671 0.969680 0.750000 Si\n0.402329 0.030320 0.250000 Si\n0.372009 0.402329 0.750000 Si\n0.627991 0.597671 0.250000 Si\n0.030320 0.627991 0.750000 Si\n0.969680 0.372009 0.250000 Si\n0.403092 0.871016 0.750000 O\n0.596908 0.128984 0.250000 O\n0.467924 0.596908 0.750000 O\n0.532076 0.403092 0.250000 O\n0.128984 0.532076 0.750000 O\n0.871016 0.467924 0.250000 O\n0.660711 0.910613 0.931716 O\n0.339289 0.089387 0.068284 O\n0.249902 0.339289 0.931716 O\n0.339289 0.089387 0.431716 O\n0.750098 0.660711 0.068284 O\n0.660711 0.910613 0.568284 O\n0.089387 0.750098 0.931716 O\n0.750098 0.660711 0.431716 O\n0.910613 0.249902 0.068284 O\n0.249902 0.339289 0.568284 O\n0.910613 0.249902 0.431716 O\n0.089387 0.750098 0.568284 O\n0.838252 0.512157 0.750000 O\n0.161748 0.487843 0.250000 O\n0.673904 0.161748 0.750000 O\n0.326096 0.838252 0.250000 O\n0.487843 0.326096 0.750000 O\n0.512157 0.673904 0.250000 O\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"La",
"Si",
"O"
],
"chemical_system": "Ca-La-O-Si",
"density": 4.4628231166726255,
"density_atomic": 0.07152143339598592,
"volume": 587.2365528171478,
"volume_molar": 8.420050429719138,
"formula_full": "Ca4 La6 Si6 O26",
"formula_reduced": "Ca2La3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -347.8607726900001,
"energy_per_atom": -8.282399349761906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.99877269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0350255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.116000Z",
"spacegroup": 176
},
{
"id": "mp-17059",
"created_at": "2022-09-04T14:48:07.212845Z",
"structure_string": "K6 Nb6 Si4 O26\n1.0\n4.628905 -8.017498 0.000000\n4.628905 8.017498 0.000000\n0.000000 0.000000 7.926753\nK Nb Si O\n6 6 4 26\ndirect\n0.404125 0.404125 0.500000 K\n0.000000 0.595875 0.500000 K\n0.610742 0.000000 0.000000 K\n0.389258 0.389258 0.000000 K\n0.595875 0.000000 0.500000 K\n0.000000 0.610742 0.000000 K\n0.237862 0.000000 0.250423 Nb\n0.000000 0.237862 0.749577 Nb\n0.000000 0.237862 0.250423 Nb\n0.762138 0.762138 0.250423 Nb\n0.237862 0.000000 0.749577 Nb\n0.762138 0.762138 0.749577 Nb\n0.666667 0.333333 0.208906 Si\n0.666667 0.333333 0.791094 Si\n0.333333 0.666667 0.791094 Si\n0.333333 0.666667 0.208906 Si\n0.000000 0.231927 0.500000 O\n0.768073 0.768073 0.500000 O\n0.231927 0.000000 0.500000 O\n0.513377 0.696130 0.270869 O\n0.303870 0.817247 0.270869 O\n0.182753 0.486623 0.270869 O\n0.486623 0.182753 0.729131 O\n0.182753 0.486623 0.729131 O\n0.513377 0.696130 0.729131 O\n0.303870 0.817247 0.729131 O\n0.696130 0.513377 0.270869 O\n0.817247 0.303870 0.270869 O\n0.817247 0.303870 0.729131 O\n0.696130 0.513377 0.729131 O\n0.486623 0.182753 0.270869 O\n0.826083 0.000000 0.765408 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.270101 0.000000 0.000000 O\n0.729899 0.729899 0.000000 O\n0.000000 0.270101 0.000000 O\n0.826083 0.000000 0.234592 O\n0.173917 0.173917 0.765408 O\n0.000000 0.826083 0.765408 O\n0.000000 0.826083 0.234592 O\n0.173917 0.173917 0.234592 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 3.726466243400849,
"density_atomic": 0.07138497981556817,
"volume": 588.3590652895349,
"volume_molar": 8.436145496656211,
"formula_full": "K6 Nb6 Si4 O26",
"formula_reduced": "K3Nb3Si2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -342.93925685000005,
"energy_per_atom": -8.165220401190478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.07725685,
"band_gap": 2.1672,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0036835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.113000Z",
"spacegroup": 189
},
{
"id": "mp-556787",
"created_at": "2022-09-04T14:43:22.357891Z",
"structure_string": "K8 Cu12 S12 O52\n1.0\n4.848411 9.637603 0.000000\n-4.848411 9.637603 0.000000\n0.000000 5.176883 13.525849\nK Cu S O\n8 12 12 52\ndirect\n0.933992 0.455754 0.874434 K\n0.919708 0.427841 0.439879 K\n0.455754 0.933992 0.374434 K\n0.572159 0.080292 0.060121 K\n0.066008 0.544246 0.125566 K\n0.427841 0.919708 0.939879 K\n0.080292 0.572159 0.560121 K\n0.544246 0.066008 0.625566 K\n0.676347 0.167566 0.293810 Cu\n0.960571 0.012500 0.857049 Cu\n0.539064 0.499517 0.840788 Cu\n0.012500 0.960571 0.357049 Cu\n0.323653 0.832434 0.706190 Cu\n0.499517 0.539064 0.340788 Cu\n0.167566 0.676347 0.793810 Cu\n0.500483 0.460936 0.659212 Cu\n0.832434 0.323653 0.206190 Cu\n0.987500 0.039429 0.642951 Cu\n0.039429 0.987500 0.142951 Cu\n0.460936 0.500483 0.159212 Cu\n0.115509 0.181128 0.714412 S\n0.181128 0.115509 0.214412 S\n0.756916 0.258413 0.007882 S\n0.623696 0.669928 0.135942 S\n0.258413 0.756916 0.507882 S\n0.330072 0.376304 0.364058 S\n0.741587 0.243084 0.492118 S\n0.818872 0.884491 0.785588 S\n0.243084 0.741587 0.992118 S\n0.376304 0.330072 0.864058 S\n0.669928 0.623696 0.635942 S\n0.884491 0.818872 0.285588 S\n0.309681 0.447972 0.258415 O\n0.199637 0.031929 0.141113 O\n0.814474 0.112933 0.972243 O\n0.193329 0.374400 0.423194 O\n0.722251 0.373585 0.408821 O\n0.806671 0.625600 0.576806 O\n0.529239 0.790915 0.631640 O\n0.447972 0.309681 0.758415 O\n0.277749 0.626415 0.591179 O\n0.700561 0.398354 0.926852 O\n0.398354 0.700561 0.426852 O\n0.846487 0.962840 0.681531 O\n0.114588 0.758516 0.961098 O\n0.282547 0.041053 0.700244 O\n0.962840 0.846487 0.181531 O\n0.601646 0.299439 0.573148 O\n0.112933 0.814474 0.472243 O\n0.466612 0.355495 0.908489 O\n0.552028 0.690319 0.241585 O\n0.153513 0.037160 0.318469 O\n0.882181 0.680057 0.298538 O\n0.117819 0.319943 0.701462 O\n0.106508 0.893492 0.750000 O\n0.041053 0.282547 0.200244 O\n0.374400 0.193329 0.923194 O\n0.299439 0.601646 0.073148 O\n0.533388 0.644505 0.091511 O\n0.241484 0.885412 0.538902 O\n0.185526 0.887067 0.027757 O\n0.885412 0.241484 0.038902 O\n0.613004 0.386996 0.250000 O\n0.355495 0.466612 0.408489 O\n0.717453 0.958947 0.299756 O\n0.968071 0.800363 0.358887 O\n0.690319 0.552028 0.741585 O\n0.680057 0.882181 0.798538 O\n0.893492 0.106508 0.250000 O\n0.958947 0.717453 0.799756 O\n0.373585 0.722251 0.908821 O\n0.319943 0.117819 0.201462 O\n0.209085 0.470761 0.868360 O\n0.644505 0.533388 0.591511 O\n0.470761 0.209085 0.368360 O\n0.386996 0.613004 0.750000 O\n0.887067 0.185526 0.527757 O\n0.758516 0.114588 0.461098 O\n0.031929 0.199637 0.641113 O\n0.626415 0.277749 0.091179 O\n0.625600 0.806671 0.076806 O\n0.790915 0.529239 0.131640 O\n0.800363 0.968071 0.858887 O\n0.037160 0.153513 0.818469 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-K-O-S",
"density": 3.0110449754506194,
"density_atomic": 0.06645326065178242,
"volume": 1264.0463263369898,
"volume_molar": 9.062220124240772,
"formula_full": "K8 Cu12 S12 O52",
"formula_reduced": "K2Cu3S3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -511.96149101,
"energy_per_atom": -6.094779654880952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.23749101,
"band_gap": 0.1405,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.200036,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.889000Z",
"spacegroup": 15
},
{
"id": "mp-541626",
"created_at": "2022-09-04T14:41:53.727429Z",
"structure_string": "K6 Nb6 Ge4 O26\n1.0\n4.716830 -8.169788 0.000000\n4.716830 8.169788 0.000000\n0.000000 0.000000 7.934144\nK Nb Ge O\n6 6 4 26\ndirect\n0.600205 0.000000 0.500000 K\n0.399795 0.399795 0.500000 K\n0.000000 0.600205 0.500000 K\n0.614903 0.000000 0.000000 K\n0.385097 0.385097 0.000000 K\n0.000000 0.614903 0.000000 K\n0.232285 0.000000 0.251293 Nb\n0.767715 0.767715 0.748707 Nb\n0.000000 0.232285 0.748707 Nb\n0.000000 0.232285 0.251293 Nb\n0.767715 0.767715 0.251293 Nb\n0.232285 0.000000 0.748707 Nb\n0.333333 0.666667 0.222822 Ge\n0.333333 0.666667 0.777178 Ge\n0.666667 0.333333 0.777178 Ge\n0.666667 0.333333 0.222822 Ge\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.270634 0.000000 0.000000 O\n0.729366 0.729366 0.000000 O\n0.000000 0.270634 0.000000 O\n0.828196 0.000000 0.227816 O\n0.171804 0.171804 0.772184 O\n0.000000 0.828196 0.772184 O\n0.000000 0.828196 0.227816 O\n0.171804 0.171804 0.227816 O\n0.828196 0.000000 0.772184 O\n0.474869 0.177541 0.287463 O\n0.702672 0.525131 0.712537 O\n0.822459 0.297328 0.712537 O\n0.822459 0.297328 0.287463 O\n0.702672 0.525131 0.287463 O\n0.297328 0.822459 0.712537 O\n0.525131 0.702672 0.712537 O\n0.177541 0.474869 0.712537 O\n0.474869 0.177541 0.712537 O\n0.177541 0.474869 0.287463 O\n0.297328 0.822459 0.287463 O\n0.525131 0.702672 0.287463 O\n0.213000 0.000000 0.500000 O\n0.787000 0.787000 0.500000 O\n0.000000 0.213000 0.500000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"K",
"Nb",
"Ge",
"O"
],
"chemical_system": "Ge-K-Nb-O",
"density": 4.069450453227156,
"density_atomic": 0.06868441525452595,
"volume": 611.4924301875368,
"volume_molar": 8.767841638723382,
"formula_full": "K6 Nb6 Ge4 O26",
"formula_reduced": "K3Nb3Ge2O13",
"formula_anonymous": "A2B3C3D13",
"energy": -324.68330317000004,
"energy_per_atom": -7.730554837380954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.82130317,
"band_gap": 2.3013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.600000Z",
"spacegroup": 189
},
{
"id": "mp-1214212",
"created_at": "2022-09-04T14:47:44.702868Z",
"structure_string": "Ca4 Al6 Si6 O26\n1.0\n5.655963 0.000000 0.000000\n0.000000 8.918844 0.000000\n0.000000 4.287139 9.293985\nCa Al Si O\n4 6 6 26\ndirect\n0.250000 0.610626 0.149674 Ca\n0.750000 0.389374 0.850326 Ca\n0.250000 0.174678 0.424346 Ca\n0.750000 0.825322 0.575654 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.942214 0.769939 Al\n0.750000 0.057786 0.230061 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.592421 0.731294 Si\n0.750000 0.407579 0.268706 Si\n0.250000 0.868261 0.317030 Si\n0.750000 0.131739 0.682970 Si\n0.250000 0.290589 0.050240 Si\n0.750000 0.709411 0.949760 Si\n0.250000 0.067485 0.872497 O\n0.750000 0.932515 0.127503 O\n0.250000 0.338156 0.183500 O\n0.750000 0.661844 0.816500 O\n0.005073 0.191805 0.044107 O\n0.994927 0.808195 0.955893 O\n0.505073 0.808195 0.955893 O\n0.494927 0.191805 0.044107 O\n0.250000 0.782797 0.704618 O\n0.750000 0.217203 0.295382 O\n0.250000 0.895308 0.144974 O\n0.750000 0.104692 0.855026 O\n0.015871 0.542758 0.662830 O\n0.984129 0.457242 0.337170 O\n0.515871 0.457242 0.337170 O\n0.484129 0.542758 0.662830 O\n0.014788 0.955285 0.352253 O\n0.985212 0.044715 0.647747 O\n0.514788 0.044715 0.647747 O\n0.485212 0.955285 0.352253 O\n0.250000 0.352616 0.553886 O\n0.750000 0.647384 0.446114 O\n0.250000 0.468605 0.904227 O\n0.750000 0.531395 0.095773 O\n0.250000 0.665197 0.407373 O\n0.750000 0.334803 0.592627 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 3.211404141201723,
"density_atomic": 0.08958436006691939,
"volume": 468.8318359212039,
"volume_molar": 6.722312639730272,
"formula_full": "Ca4 Al6 Si6 O26",
"formula_reduced": "Ca2Al3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -329.80882458,
"energy_per_atom": -7.852591061428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.94682458,
"band_gap": 0.0127000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9958174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.836000Z",
"spacegroup": 11
}
]
}