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=18",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=16",
"results": [
{
"id": "mp-754175",
"created_at": "2022-09-04T14:39:59.015454Z",
"structure_string": "K2 Ge2 P2 C2 O14\n1.0\n6.241186 0.000000 0.000000\n0.000000 5.129530 0.000000\n0.000000 0.401272 10.428487\nK Ge P C O\n2 2 2 2 14\ndirect\n0.638896 0.765232 0.799647 K\n0.138896 0.234768 0.200353 K\n0.221065 0.219992 0.640610 Ge\n0.721065 0.780008 0.359390 Ge\n0.724847 0.272964 0.553912 P\n0.224847 0.727036 0.446088 P\n0.255434 0.294684 0.861457 C\n0.755434 0.705316 0.138543 C\n0.791321 0.667877 0.024603 O\n0.233348 0.059915 0.809685 O\n0.240396 0.482571 0.767656 O\n0.916867 0.216903 0.644759 O\n0.532045 0.211341 0.642310 O\n0.226613 0.890986 0.566102 O\n0.721318 0.568907 0.512665 O\n0.221318 0.431093 0.487335 O\n0.726613 0.109014 0.433898 O\n0.032045 0.788659 0.357690 O\n0.416867 0.783097 0.355241 O\n0.740396 0.517429 0.232344 O\n0.733348 0.940085 0.190315 O\n0.291321 0.332123 0.975397 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ge",
"P",
"C",
"O"
],
"chemical_system": "C-Ge-K-O-P",
"density": 2.6531776505431153,
"density_atomic": 0.06589563948764897,
"volume": 333.86124136671486,
"volume_molar": 9.138906317357689,
"formula_full": "K2 Ge2 P2 C2 O14",
"formula_reduced": "KGePCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.60562675,
"energy_per_atom": -7.254801215909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.98762675,
"band_gap": 3.2424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.413000Z",
"spacegroup": 4
},
{
"id": "mp-754930",
"created_at": "2022-09-04T14:41:55.903868Z",
"structure_string": "Li2 V2 C2 S2 O14\n1.0\n9.620875 0.000199 0.012546\n0.000139 6.422950 -0.000112\n0.248970 -0.000087 5.277736\nLi V C S O\n2 2 2 2 14\ndirect\n0.111028 0.584015 0.258372 Li\n0.889037 0.084069 0.741615 Li\n0.345686 0.726627 0.780664 V\n0.654126 0.226573 0.219310 V\n0.094624 0.763091 0.733649 C\n0.905377 0.263081 0.266378 C\n0.428398 0.227473 0.727719 S\n0.571603 0.727357 0.272260 S\n0.027194 0.317251 0.298648 O\n0.151353 0.740495 0.955453 O\n0.188539 0.726235 0.543486 O\n0.338895 0.043452 0.780787 O\n0.338676 0.411349 0.787474 O\n0.448077 0.726102 0.114680 O\n0.474497 0.232062 0.455685 O\n0.525530 0.732071 0.544296 O\n0.551923 0.226081 0.885260 O\n0.661404 0.911171 0.212578 O\n0.661081 0.543208 0.219268 O\n0.811472 0.226228 0.456515 O\n0.848661 0.240459 0.044569 O\n0.972818 0.817255 0.701333 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"V",
"C",
"S",
"O"
],
"chemical_system": "C-Li-O-S-V",
"density": 2.1788605969394026,
"density_atomic": 0.06746097636544912,
"volume": 326.1144618011716,
"volume_molar": 8.92685087653772,
"formula_full": "Li2 V2 C2 S2 O14",
"formula_reduced": "LiVCSO7",
"formula_anonymous": "ABCDE7",
"energy": -163.36290146,
"energy_per_atom": -7.425586429999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.34490146,
"band_gap": 2.1325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.964000Z",
"spacegroup": 4
},
{
"id": "mp-772844",
"created_at": "2022-09-04T14:42:10.020314Z",
"structure_string": "K2 Ti2 P2 C2 O14\n1.0\n6.413776 0.000000 0.000000\n0.000000 5.634538 0.000000\n0.000000 0.220134 9.853787\nK Ti P C O\n2 2 2 2 14\ndirect\n0.568502 0.750081 0.770842 K\n0.068502 0.249919 0.229158 K\n0.223694 0.227860 0.653471 Ti\n0.723694 0.772140 0.346529 Ti\n0.729999 0.263516 0.549089 P\n0.229999 0.736484 0.450911 P\n0.264066 0.281660 0.897270 C\n0.764066 0.718340 0.102730 C\n0.795971 0.694199 0.981301 O\n0.250593 0.073233 0.833660 O\n0.241148 0.457294 0.804416 O\n0.924031 0.227041 0.641199 O\n0.539186 0.227432 0.641686 O\n0.234121 0.919654 0.564913 O\n0.730837 0.517942 0.486297 O\n0.230837 0.482058 0.513703 O\n0.734121 0.080346 0.435087 O\n0.039186 0.772568 0.358314 O\n0.424031 0.772959 0.358801 O\n0.741148 0.542706 0.195584 O\n0.750593 0.926767 0.166340 O\n0.295971 0.305801 0.018699 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Ti",
"density": 2.2564280128663707,
"density_atomic": 0.06177992975247344,
"volume": 356.10270338837995,
"volume_molar": 9.74773002191524,
"formula_full": "K2 Ti2 P2 C2 O14",
"formula_reduced": "KTiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -175.31195582,
"energy_per_atom": -7.968725264545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.69395582,
"band_gap": 2.3913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.087000Z",
"spacegroup": 4
},
{
"id": "mp-772152",
"created_at": "2022-09-04T14:42:46.904381Z",
"structure_string": "Na2 Co2 As2 C2 O14\n1.0\n6.234898 0.000000 0.000000\n0.000000 5.331750 0.000000\n0.000000 0.505634 9.231897\nNa Co As C O\n2 2 2 2 14\ndirect\n0.521502 0.764270 0.769872 Na\n0.021502 0.235730 0.230128 Na\n0.241595 0.214003 0.667565 Co\n0.741595 0.785997 0.332435 Co\n0.747593 0.282975 0.561221 As\n0.247593 0.717025 0.438779 As\n0.253687 0.273796 0.918652 C\n0.753687 0.726204 0.081348 C\n0.754070 0.692065 0.951113 O\n0.250019 0.055300 0.859041 O\n0.254979 0.454925 0.813559 O\n0.950269 0.212165 0.686588 O\n0.542853 0.201550 0.681544 O\n0.253890 0.878665 0.592898 O\n0.731692 0.603554 0.521027 O\n0.231692 0.396446 0.478973 O\n0.753890 0.121335 0.407102 O\n0.042853 0.798450 0.318456 O\n0.450269 0.787835 0.313412 O\n0.754979 0.545075 0.186441 O\n0.750019 0.944700 0.140959 O\n0.254070 0.307935 0.048887 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Co",
"As",
"C",
"O"
],
"chemical_system": "As-C-Co-Na-O",
"density": 3.0392406271260546,
"density_atomic": 0.07168571144510849,
"volume": 306.89518952247465,
"volume_molar": 8.400754681232817,
"formula_full": "Na2 Co2 As2 C2 O14",
"formula_reduced": "NaCoAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -149.19923316,
"energy_per_atom": -6.781783325454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.30523316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0027947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.418000Z",
"spacegroup": 4
},
{
"id": "mp-756953",
"created_at": "2022-09-04T14:45:15.386280Z",
"structure_string": "K2 Sb2 P2 C2 O14\n1.0\n6.654382 0.000000 0.000000\n0.000000 5.795271 0.000000\n0.000000 0.235799 10.137556\nK Sb P C O\n2 2 2 2 14\ndirect\n0.435098 0.235962 0.789244 K\n0.935098 0.764038 0.210756 K\n0.774367 0.784549 0.639132 Sb\n0.274367 0.215451 0.360868 Sb\n0.269013 0.725328 0.558378 P\n0.769013 0.274672 0.441622 P\n0.734171 0.717533 0.888358 C\n0.234171 0.282467 0.111642 C\n0.208457 0.308187 0.992138 O\n0.751518 0.925227 0.825543 O\n0.746513 0.544340 0.802090 O\n0.091289 0.798406 0.649925 O\n0.454030 0.804643 0.640617 O\n0.759826 0.147696 0.578126 O\n0.273567 0.461877 0.539951 O\n0.773567 0.538123 0.460049 O\n0.259826 0.852304 0.421874 O\n0.954030 0.195357 0.359383 O\n0.591289 0.201594 0.350075 O\n0.246513 0.455660 0.197910 O\n0.251518 0.074773 0.174457 O\n0.708457 0.691813 0.007862 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Sb",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Sb",
"density": 2.6830545522069635,
"density_atomic": 0.056274019523639286,
"volume": 390.9441725725378,
"volume_molar": 10.70145834787979,
"formula_full": "K2 Sb2 P2 C2 O14",
"formula_reduced": "KSbPCO7",
"formula_anonymous": "ABCDE7",
"energy": -155.99234676,
"energy_per_atom": -7.0905612163636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.37434676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.009651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.202000Z",
"spacegroup": 4
},
{
"id": "mp-1220084",
"created_at": "2022-09-04T14:44:29.483308Z",
"structure_string": "Nd2 Ti2 Cd2 Sb2 O14\n1.0\n-3.631506 3.765681 5.167604\n3.631506 -3.765681 5.167604\n3.631506 3.765681 -5.167604\nNd Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.927025 0.177025 0.750000 O\n0.326954 0.576954 0.750000 O\n0.935642 0.579006 0.760024 O\n0.318981 0.175618 0.739976 O\n0.935642 0.175618 0.356637 O\n0.318981 0.579006 0.143363 O\n0.072975 0.822975 0.250000 O\n0.673046 0.423046 0.250000 O\n0.064358 0.420994 0.239976 O\n0.681019 0.824382 0.260024 O\n0.064358 0.824382 0.643363 O\n0.681019 0.420994 0.856637 O\n0.618534 0.868534 0.750000 O\n0.381466 0.131466 0.250000 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Nd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Nd-O-Sb-Ti",
"density": 6.324183139704786,
"density_atomic": 0.07782930828346846,
"volume": 282.66986415801114,
"volume_molar": 7.737625957134646,
"formula_full": "Nd2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "NdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -165.75856009999998,
"energy_per_atom": -7.534480004545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.1405601,
"band_gap": 2.7143999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.543000Z",
"spacegroup": 74
},
{
"id": "mp-1223559",
"created_at": "2022-09-04T14:42:21.535652Z",
"structure_string": "K1 Cr1 Cd1 C6 N6 O1\n1.0\n0.000000 5.591867 5.591867\n5.591867 0.000000 5.591867\n5.591867 5.591867 0.000000\nK Cr Cd C N O\n1 1 1 6 6 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.813497 0.186503 0.186503 C\n0.186503 0.813497 0.186503 C\n0.186503 0.186503 0.813497 C\n0.186503 0.813497 0.813497 C\n0.813497 0.813497 0.186503 C\n0.813497 0.186503 0.813497 C\n0.708806 0.291194 0.291194 N\n0.291194 0.708806 0.291194 N\n0.291194 0.291194 0.708806 N\n0.291194 0.708806 0.708806 N\n0.708806 0.708806 0.291194 N\n0.708806 0.291194 0.708806 N\n0.250000 0.250000 0.250000 O\n",
"nsites": 16,
"nelements": 6,
"elements": [
"K",
"Cr",
"Cd",
"C",
"N",
"O"
],
"chemical_system": "C-Cd-Cr-K-N-O",
"density": 1.783548086221771,
"density_atomic": 0.045752990634597465,
"volume": 349.7039161392246,
"volume_molar": 13.162288795710289,
"formula_full": "K1 Cr1 Cd1 C6 N6 O1",
"formula_reduced": "KCrCdC6N6O",
"formula_anonymous": "ABCDE6F6",
"energy": -118.62531308,
"energy_per_atom": -7.4140820675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.77331308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.224000Z",
"spacegroup": 216
},
{
"id": "mp-559375",
"created_at": "2022-09-04T14:40:42.442437Z",
"structure_string": "Cs4 K4 Te4 H24 S4 O40\n1.0\n6.708843 0.000000 0.000000\n0.000000 12.714746 0.000000\n0.000000 9.022151 12.398422\nCs K Te H S O\n4 4 4 24 4 40\ndirect\n0.979367 0.003583 0.727087 Cs\n0.476699 0.998774 0.501663 Cs\n0.523301 0.998774 0.001663 Cs\n0.020633 0.003583 0.227087 Cs\n0.959304 0.467291 0.521511 K\n0.040696 0.467291 0.021511 K\n0.462797 0.539082 0.711348 K\n0.537203 0.539082 0.211348 K\n0.493335 0.712643 0.881178 Te\n0.004451 0.290683 0.849755 Te\n0.995549 0.290683 0.349755 Te\n0.506665 0.712643 0.381178 Te\n0.491084 0.951562 0.794147 H\n0.453335 0.476010 0.454157 H\n0.015707 0.053339 0.932889 H\n0.255518 0.251262 0.987303 H\n0.812544 0.706636 0.972899 H\n0.744482 0.251262 0.487303 H\n0.728436 0.313279 0.227714 H\n0.225478 0.256653 0.495134 H\n0.187456 0.706636 0.472899 H\n0.311966 0.297509 0.255919 H\n0.508916 0.951562 0.294147 H\n0.051471 0.525574 0.279460 H\n0.948529 0.525574 0.779460 H\n0.715750 0.745845 0.733411 H\n0.284250 0.745845 0.233411 H\n0.774522 0.256653 0.995134 H\n0.768320 0.692284 0.504524 H\n0.688034 0.297509 0.755919 H\n0.231680 0.692284 0.004524 H\n0.546665 0.476010 0.954157 H\n0.765345 0.748943 0.248518 H\n0.271564 0.313279 0.727714 H\n0.984293 0.053339 0.432889 H\n0.234655 0.748943 0.748518 H\n0.002428 0.776497 0.094942 S\n0.997572 0.776497 0.594942 S\n0.501957 0.226216 0.636672 S\n0.498043 0.226216 0.136672 S\n0.985864 0.768180 0.501328 O\n0.947411 0.910519 0.558768 O\n0.052589 0.910519 0.058768 O\n0.655428 0.633550 0.515811 O\n0.014136 0.768180 0.001328 O\n0.767406 0.362168 0.758720 O\n0.006764 0.131978 0.356989 O\n0.634166 0.804112 0.743440 O\n0.344572 0.633550 0.015811 O\n0.547711 0.092928 0.170855 O\n0.232594 0.362168 0.258720 O\n0.162327 0.373602 0.717335 O\n0.709388 0.261116 0.593212 O\n0.486237 0.233037 0.730975 O\n0.988215 0.447637 0.345114 O\n0.452289 0.092928 0.670855 O\n0.237667 0.764041 0.805803 O\n0.510503 0.873248 0.870695 O\n0.642930 0.321369 0.050828 O\n0.850382 0.682044 0.679770 O\n0.148362 0.197884 0.484055 O\n0.746547 0.234318 0.431069 O\n0.851638 0.197884 0.984055 O\n0.011785 0.447637 0.845114 O\n0.203145 0.741102 0.640850 O\n0.762333 0.764041 0.305803 O\n0.253453 0.234318 0.931069 O\n0.837673 0.373602 0.217335 O\n0.480107 0.553470 0.889395 O\n0.263405 0.643399 0.466891 O\n0.290612 0.261116 0.093212 O\n0.365834 0.804112 0.243440 O\n0.513763 0.233037 0.230975 O\n0.993236 0.131978 0.856989 O\n0.357070 0.321369 0.550828 O\n0.519893 0.553470 0.389395 O\n0.149618 0.682044 0.179770 O\n0.736595 0.643399 0.966891 O\n0.796855 0.741102 0.140850 O\n0.489497 0.873248 0.370695 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Cs",
"K",
"Te",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-K-O-S-Te",
"density": 3.125820721411243,
"density_atomic": 0.07564291478627842,
"volume": 1057.6007049177322,
"volume_molar": 7.96127539111226,
"formula_full": "Cs4 K4 Te4 H24 S4 O40",
"formula_reduced": "CsKTeH6SO10",
"formula_anonymous": "ABCDE6F10",
"energy": -449.19302799,
"energy_per_atom": -5.614912849875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -421.71302799,
"band_gap": 3.1915,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.005000Z",
"spacegroup": 7
},
{
"id": "mp-1521083",
"created_at": "2022-09-04T14:40:27.820275Z",
"structure_string": "K4 Sr4 Ce4 W4 O24\n1.0\n8.420866 0.000000 0.000000\n0.000000 8.470472 0.000000\n0.000000 0.000000 8.480115\nK Sr Ce W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019884 0.225207 0.267209 O\n0.980116 0.774793 0.267209 O\n0.980116 0.225207 0.732791 O\n0.019884 0.774793 0.732791 O\n0.269236 0.010027 0.230749 O\n0.269236 0.989973 0.769251 O\n0.730764 0.989973 0.230749 O\n0.730764 0.010027 0.769251 O\n0.210371 0.267925 0.011225 O\n0.789629 0.267925 0.988775 O\n0.210371 0.732075 0.988775 O\n0.789629 0.732075 0.011225 O\n0.480116 0.274793 0.232791 O\n0.519884 0.725207 0.232791 O\n0.519884 0.274793 0.767209 O\n0.480116 0.725207 0.767209 O\n0.230764 0.489973 0.269251 O\n0.230764 0.510027 0.730749 O\n0.769236 0.510027 0.269251 O\n0.769236 0.489973 0.730749 O\n0.289629 0.232075 0.488775 O\n0.710371 0.232075 0.511225 O\n0.289629 0.767925 0.511225 O\n0.710371 0.767925 0.488775 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ce",
"W",
"O"
],
"chemical_system": "Ce-K-O-Sr-W",
"density": 6.003005991188535,
"density_atomic": 0.06612929332878764,
"volume": 604.8756607926288,
"volume_molar": 9.10661592897806,
"formula_full": "K4 Sr4 Ce4 W4 O24",
"formula_reduced": "KSrCeWO6",
"formula_anonymous": "ABCDE6",
"energy": -322.26596052,
"energy_per_atom": -8.056649013000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.02596052,
"band_gap": 0.6406000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.339000Z",
"spacegroup": 48
},
{
"id": "mp-1516562",
"created_at": "2022-09-04T14:41:01.453857Z",
"structure_string": "Ba4 Sr4 Y4 Bi4 O24\n1.0\n8.627162 0.000000 0.000000\n0.000000 8.631383 0.000000\n0.000000 0.000000 8.622308\nBa Sr Y Bi O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.249589 0.252502 0.248179 Y\n0.750411 0.747498 0.248179 Y\n0.750411 0.252502 0.751821 Y\n0.249589 0.747498 0.751821 Y\n0.750435 0.746679 0.752236 Bi\n0.249565 0.253321 0.752236 Bi\n0.249565 0.746679 0.247764 Bi\n0.750435 0.253321 0.247764 Bi\n0.993920 0.218777 0.274179 O\n0.006080 0.781223 0.274179 O\n0.006080 0.218777 0.725821 O\n0.993920 0.781223 0.725821 O\n0.284037 0.992085 0.210722 O\n0.284037 0.007915 0.789278 O\n0.715963 0.007915 0.210722 O\n0.715963 0.992085 0.789278 O\n0.212358 0.289212 0.994242 O\n0.787642 0.289212 0.005758 O\n0.212358 0.710788 0.005758 O\n0.787642 0.710788 0.994242 O\n0.506890 0.289822 0.213778 O\n0.493110 0.710178 0.213778 O\n0.493110 0.289822 0.786222 O\n0.506890 0.710178 0.786222 O\n0.214551 0.505853 0.288444 O\n0.214551 0.494147 0.711556 O\n0.785449 0.494147 0.288444 O\n0.785449 0.505853 0.711556 O\n0.279756 0.224374 0.507271 O\n0.720244 0.224374 0.492729 O\n0.279756 0.775626 0.492729 O\n0.720244 0.775626 0.507271 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Sr-Y",
"density": 6.401891790475405,
"density_atomic": 0.06230001019804795,
"volume": 642.0544695392895,
"volume_molar": 9.666355977881832,
"formula_full": "Ba4 Sr4 Y4 Bi4 O24",
"formula_reduced": "BaSrYBiO6",
"formula_anonymous": "ABCDE6",
"energy": -287.16146748,
"energy_per_atom": -7.179036687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.67346748,
"band_gap": 1.7909000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.684000Z",
"spacegroup": 16
},
{
"id": "mp-1521559",
"created_at": "2022-09-04T14:41:25.876916Z",
"structure_string": "Na1 La1 Hf1 Sn1 O6\n1.0\n0.000000 -4.089214 -4.089214\n4.089214 0.000000 -4.089214\n4.089214 -4.089214 0.000000\nNa La Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749722 0.250278 0.250278 O\n0.250278 0.749722 0.749722 O\n0.749722 0.250278 0.749722 O\n0.250278 0.749722 0.250278 O\n0.749722 0.749722 0.250278 O\n0.250278 0.250278 0.749722 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-La-Na-O-Sn",
"density": 6.740067888166876,
"density_atomic": 0.07312240843903164,
"volume": 136.75698344014268,
"volume_molar": 8.235698041895283,
"formula_full": "Na1 La1 Hf1 Sn1 O6",
"formula_reduced": "NaLaHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.14838057,
"energy_per_atom": -8.014838057,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.02638057,
"band_gap": 2.6241000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.812000Z",
"spacegroup": 216
},
{
"id": "mp-1518711",
"created_at": "2022-09-04T14:40:14.932193Z",
"structure_string": "K1 La1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.012611 -4.012611\n4.012611 0.000000 -4.012611\n4.012611 -4.012611 -0.000000\nK La Hf Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Hf\n-0.000000 0.000000 -0.000000 Fe\n0.755593 0.244407 0.244407 O\n0.244407 0.755593 0.755593 O\n0.755593 0.244407 0.755593 O\n0.244407 0.755593 0.244407 O\n0.755593 0.755593 0.244407 O\n0.244407 0.244407 0.755593 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Hf",
"Fe",
"O"
],
"chemical_system": "Fe-Hf-K-La-O",
"density": 6.532630312930473,
"density_atomic": 0.07739070914787453,
"volume": 129.2144769069433,
"volume_molar": 7.78147768163382,
"formula_full": "K1 La1 Hf1 Fe1 O6",
"formula_reduced": "KLaHfFeO6",
"formula_anonymous": "ABCDE6",
"energy": -82.31142547000002,
"energy_per_atom": -8.231142547000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.93342547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.236000Z",
"spacegroup": 216
}
]
}