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=is_theoretical&page=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=47",
"results": [
{
"id": "mp-23054",
"created_at": "2022-09-04T14:39:17.146729Z",
"structure_string": "Na2 Bi2 O6\n1.0\n5.680190 -2.841120 0.000000\n5.680190 2.841120 0.000000\n4.259117 0.000000 4.711310\nNa Bi O\n2 2 6\ndirect\n0.137985 0.137985 0.137985 Na\n0.862015 0.862015 0.862015 Na\n0.342651 0.342651 0.342651 Bi\n0.657349 0.657349 0.657349 Bi\n0.704232 0.057607 0.461919 O\n0.461919 0.704232 0.057607 O\n0.057607 0.461919 0.704232 O\n0.295768 0.942393 0.538081 O\n0.942393 0.538081 0.295768 O\n0.538081 0.295768 0.942393 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 6.114542155669822,
"density_atomic": 0.06576213172191574,
"volume": 152.06319713427754,
"volume_molar": 9.15745977558248,
"formula_full": "Na2 Bi2 O6",
"formula_reduced": "NaBiO3",
"formula_anonymous": "ABC3",
"energy": -55.95381022,
"energy_per_atom": -5.595381022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.83181022,
"band_gap": 1.0963999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.650000Z",
"spacegroup": 148
},
{
"id": "mp-1194176",
"created_at": "2022-09-04T14:39:18.647789Z",
"structure_string": "Al4 Si4 O18\n1.0\n5.134486 -0.001648 -1.373821\n0.004977 -0.133746 -7.909545\n-0.080094 9.079869 -0.493441\nAl Si O\n4 4 18\ndirect\n0.279479 0.587794 0.479426 Al\n0.332538 0.590861 0.835175 Al\n0.850086 0.576357 0.996208 Al\n0.875438 0.557751 0.306460 Al\n0.036217 0.942096 0.319453 Si\n0.070413 0.926059 0.653295 Si\n0.550920 0.925061 0.828373 Si\n0.555820 0.933533 0.154880 Si\n0.083342 0.727137 0.338663 O\n0.210932 0.707462 0.649947 O\n0.055574 0.007968 0.486346 O\n0.261560 0.990816 0.219772 O\n0.265842 0.005240 0.750359 O\n0.586417 0.712324 0.860097 O\n0.669567 0.718060 0.159061 O\n0.556761 0.012014 0.986012 O\n0.779673 0.961459 0.721079 O\n0.745838 0.020545 0.251872 O\n0.097134 0.699678 0.968506 O\n0.001570 0.435070 0.149270 O\n0.078062 0.442965 0.465169 O\n0.073311 0.476870 0.846161 O\n0.621777 0.632840 0.458110 O\n0.604790 0.383343 0.793261 O\n0.606248 0.402442 0.942752 O\n0.582290 0.470952 0.389292 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 2.286982167501047,
"density_atomic": 0.07045362723423841,
"volume": 369.0370676524197,
"volume_molar": 8.547666027155824,
"formula_full": "Al4 Si4 O18",
"formula_reduced": "Al2Si2O9",
"formula_anonymous": "A2B2C9",
"energy": -184.1087302,
"energy_per_atom": -7.081105007692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.2107302,
"band_gap": 0.0594,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.235000Z",
"spacegroup": 1
},
{
"id": "mp-21429",
"created_at": "2022-09-04T14:39:19.015431Z",
"structure_string": "U1 Co2 Si2\n1.0\n-1.939485 1.939485 4.834957\n1.939485 -1.939485 4.834957\n1.939485 1.939485 -4.834957\nU Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.623584 0.623584 0.000000 Si\n0.376416 0.376416 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Co",
"Si"
],
"chemical_system": "Co-Si-U",
"density": 9.405691671158475,
"density_atomic": 0.0687297155924306,
"volume": 72.74873694589628,
"volume_molar": 8.762062680007997,
"formula_full": "U1 Co2 Si2",
"formula_reduced": "U(CoSi)2",
"formula_anonymous": "AB2C2",
"energy": -39.05603389,
"energy_per_atom": -7.811206778000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.19803389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0479231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.287000Z",
"spacegroup": 139
},
{
"id": "mp-542013",
"created_at": "2022-09-04T14:39:18.069793Z",
"structure_string": "Rb8 Zr6 Se28\n1.0\n4.404939 11.512736 0.000000\n-4.404939 11.512736 0.000000\n0.000000 5.393657 13.535862\nRb Zr Se\n8 6 28\ndirect\n0.021057 0.375385 0.892207 Rb\n0.624614 0.978943 0.607793 Rb\n0.978943 0.624614 0.107793 Rb\n0.375385 0.021057 0.392207 Rb\n0.181805 0.681941 0.649406 Rb\n0.318059 0.818195 0.850594 Rb\n0.818195 0.318059 0.350594 Rb\n0.681941 0.181805 0.149406 Rb\n0.924721 0.410656 0.585935 Zr\n0.589344 0.075279 0.914065 Zr\n0.075279 0.589344 0.414065 Zr\n0.410656 0.924721 0.085935 Zr\n0.761393 0.238607 0.750000 Zr\n0.238607 0.761393 0.250000 Zr\n0.873074 0.199454 0.903055 Se\n0.800546 0.126926 0.596945 Se\n0.126926 0.800546 0.096945 Se\n0.199454 0.873074 0.403055 Se\n0.660924 0.468747 0.578508 Se\n0.531253 0.339076 0.921492 Se\n0.339076 0.531253 0.421492 Se\n0.468747 0.660924 0.078508 Se\n0.072331 0.091111 0.632913 Se\n0.908889 0.927669 0.867087 Se\n0.927669 0.908889 0.367087 Se\n0.091111 0.072331 0.132913 Se\n0.743114 0.455871 0.783883 Se\n0.544129 0.256886 0.716117 Se\n0.256886 0.544129 0.216117 Se\n0.455871 0.743114 0.283883 Se\n0.993255 0.568035 0.604252 Se\n0.431965 0.006745 0.895748 Se\n0.006745 0.431965 0.395748 Se\n0.568035 0.993255 0.104252 Se\n0.848304 0.801911 0.830357 Se\n0.198089 0.151696 0.669643 Se\n0.151696 0.198089 0.169643 Se\n0.801911 0.848304 0.330357 Se\n0.304153 0.403895 0.890616 Se\n0.596105 0.695847 0.609384 Se\n0.695847 0.596105 0.109384 Se\n0.403895 0.304153 0.390616 Se\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Rb",
"Zr",
"Se"
],
"chemical_system": "Rb-Se-Zr",
"density": 4.163143354355218,
"density_atomic": 0.03059249742505584,
"volume": 1372.8856267092858,
"volume_molar": 19.68502497958127,
"formula_full": "Rb8 Zr6 Se28",
"formula_reduced": "Rb4Zr3Se14",
"formula_anonymous": "A3B4C14",
"energy": -213.56035672,
"energy_per_atom": -5.0847703980952375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.34435672,
"band_gap": 1.2338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.442000Z",
"spacegroup": 15
},
{
"id": "mp-36480",
"created_at": "2022-09-04T14:39:18.678379Z",
"structure_string": "La4 Cu2 O8\n1.0\n2.678152 -6.551974 0.000000\n2.678152 6.551974 0.000000\n0.000000 0.000000 5.543392\nLa Cu O\n4 2 8\ndirect\n0.361011 0.638989 0.985346 La\n0.638989 0.361011 0.014654 La\n0.861011 0.138989 0.514654 La\n0.138989 0.861011 0.485346 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.261234 0.238766 0.750000 O\n0.813220 0.186780 0.940211 O\n0.686780 0.313220 0.440211 O\n0.238766 0.261234 0.250000 O\n0.761234 0.738766 0.750000 O\n0.313220 0.686780 0.559789 O\n0.186780 0.813220 0.059789 O\n0.738766 0.761234 0.250000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O",
"density": 6.919921389386846,
"density_atomic": 0.07196396139684656,
"volume": 194.54181965882543,
"volume_molar": 8.368273012085586,
"formula_full": "La4 Cu2 O8",
"formula_reduced": "La2CuO4",
"formula_anonymous": "AB2C4",
"energy": -109.30320738,
"energy_per_atom": -7.807371955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.80720738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.668000Z",
"spacegroup": 64
},
{
"id": "mp-560339",
"created_at": "2022-09-04T14:39:18.695827Z",
"structure_string": "Ca4 Zr2 Si8 O24\n1.0\n13.850420 0.000000 0.000000\n0.000000 5.391672 0.000000\n0.000000 2.431458 7.103778\nCa Zr Si O\n4 2 8 24\ndirect\n0.000000 0.000000 0.500000 Ca\n0.250000 0.165334 0.186302 Ca\n0.750000 0.834666 0.813698 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.639764 0.431882 0.615540 Si\n0.862414 0.433238 0.182179 Si\n0.860236 0.431882 0.615540 Si\n0.137586 0.566762 0.817821 Si\n0.139764 0.568118 0.384460 Si\n0.637586 0.433238 0.182179 Si\n0.362414 0.566762 0.817821 Si\n0.360236 0.568118 0.384460 Si\n0.067970 0.793946 0.842373 O\n0.867387 0.724873 0.621734 O\n0.881170 0.731802 0.045553 O\n0.123078 0.596940 0.594301 O\n0.934727 0.212213 0.743567 O\n0.750000 0.305909 0.687206 O\n0.876922 0.403060 0.405699 O\n0.250000 0.694091 0.312794 O\n0.367387 0.275127 0.378266 O\n0.750000 0.370170 0.137313 O\n0.250000 0.629830 0.862687 O\n0.623078 0.403060 0.405699 O\n0.118830 0.268198 0.954447 O\n0.432030 0.793946 0.842373 O\n0.065273 0.787787 0.256433 O\n0.932030 0.206054 0.157627 O\n0.565273 0.212213 0.743567 O\n0.618830 0.731802 0.045553 O\n0.632613 0.724873 0.621734 O\n0.376922 0.596940 0.594301 O\n0.132613 0.275127 0.378266 O\n0.434727 0.787787 0.256433 O\n0.381170 0.268198 0.954447 O\n0.567970 0.206054 0.157627 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Zr",
"density": 2.978173314760822,
"density_atomic": 0.07163212063023994,
"volume": 530.4882734960951,
"volume_molar": 8.407039617165426,
"formula_full": "Ca4 Zr2 Si8 O24",
"formula_reduced": "Ca2Zr(SiO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -318.33942793,
"energy_per_atom": -8.377353366578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.85142793,
"band_gap": 4.8495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.791000Z",
"spacegroup": 11
},
{
"id": "mp-721182",
"created_at": "2022-09-04T14:39:18.087649Z",
"structure_string": "P4 H44 N8 O16\n1.0\n8.277357 0.000000 0.000000\n0.000000 6.374889 0.000000\n0.000000 1.963585 12.615259\nP H N O\n4 44 8 16\ndirect\n0.066486 0.792791 0.364330 P\n0.566486 0.207209 0.135670 P\n0.933514 0.207209 0.635670 P\n0.433514 0.792791 0.864330 P\n0.063287 0.244836 0.562446 H\n0.563287 0.755164 0.937554 H\n0.936713 0.755164 0.437554 H\n0.436713 0.244836 0.062446 H\n0.793612 0.326240 0.807518 H\n0.293612 0.673760 0.692482 H\n0.206388 0.673760 0.192482 H\n0.706388 0.326240 0.307518 H\n0.707671 0.308901 0.932699 H\n0.207671 0.691099 0.567301 H\n0.292329 0.691099 0.067301 H\n0.792329 0.308901 0.432699 H\n0.615030 0.190056 0.838413 H\n0.115030 0.809944 0.661587 H\n0.384970 0.809944 0.161587 H\n0.884970 0.190056 0.338413 H\n0.616181 0.454627 0.825105 H\n0.116181 0.545373 0.674895 H\n0.383819 0.545373 0.174895 H\n0.883819 0.454627 0.325105 H\n0.782752 0.816079 0.620888 H\n0.282752 0.183921 0.879112 H\n0.217248 0.183921 0.379112 H\n0.717248 0.816079 0.120888 H\n0.599988 0.716490 0.658701 H\n0.099988 0.283510 0.841299 H\n0.400012 0.283510 0.341299 H\n0.900012 0.716490 0.158701 H\n0.728424 0.565178 0.597704 H\n0.228424 0.434822 0.902296 H\n0.271576 0.434822 0.402296 H\n0.771576 0.565178 0.097704 H\n0.641741 0.779548 0.525403 H\n0.141741 0.220452 0.974597 H\n0.358259 0.220452 0.474597 H\n0.858259 0.779548 0.025403 H\n0.067984 0.788893 0.906968 H\n0.567984 0.211107 0.593032 H\n0.932016 0.211107 0.093032 H\n0.432016 0.788893 0.406968 H\n0.934973 0.877086 0.822810 H\n0.434973 0.122914 0.677190 H\n0.065027 0.122914 0.177190 H\n0.565027 0.877086 0.322810 H\n0.314031 0.680531 0.148834 N\n0.814031 0.319469 0.351166 N\n0.685969 0.319469 0.851166 N\n0.185969 0.680531 0.648834 N\n0.811747 0.719939 0.099999 N\n0.311747 0.280061 0.400001 N\n0.188253 0.280061 0.900001 N\n0.688253 0.719939 0.599999 N\n0.219289 0.709600 0.426359 O\n0.719289 0.290400 0.073641 O\n0.780711 0.290400 0.573641 O\n0.280711 0.709600 0.926359 O\n0.068270 0.034430 0.325730 O\n0.568270 0.965570 0.174270 O\n0.931730 0.965570 0.674270 O\n0.431730 0.034430 0.825730 O\n0.027135 0.662728 0.275052 O\n0.527135 0.337272 0.224948 O\n0.972865 0.337272 0.724948 O\n0.472865 0.662728 0.775052 O\n0.951439 0.824089 0.898801 O\n0.451439 0.175911 0.601199 O\n0.048561 0.175911 0.101199 O\n0.548561 0.824089 0.398801 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.3377871560931653,
"density_atomic": 0.10816132810877405,
"volume": 665.6722995079363,
"volume_molar": 5.567739288430099,
"formula_full": "P4 H44 N8 O16",
"formula_reduced": "PH11(NO2)2",
"formula_anonymous": "AB2C4D11",
"energy": -396.42008024,
"energy_per_atom": -5.505834447777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.54008024,
"band_gap": 5.3405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.286000Z",
"spacegroup": 14
},
{
"id": "mp-31110",
"created_at": "2022-09-04T14:39:17.158998Z",
"structure_string": "Sm6 Ga2 O12\n1.0\n4.573705 -5.733235 0.000000\n4.573705 5.733235 0.000000\n0.000000 0.000000 5.567923\nSm Ga O\n6 2 12\ndirect\n0.397220 0.602780 0.922985 Sm\n0.602780 0.397220 0.422985 Sm\n0.299029 0.087456 0.968562 Sm\n0.700971 0.912544 0.468562 Sm\n0.912544 0.700971 0.968562 Sm\n0.087456 0.299029 0.468562 Sm\n0.193028 0.806972 0.501182 Ga\n0.806972 0.193028 0.001182 Ga\n0.215100 0.784900 0.169902 O\n0.784900 0.215100 0.669902 O\n0.041145 0.958855 0.635243 O\n0.958855 0.041145 0.135243 O\n0.354668 0.325789 0.697541 O\n0.645332 0.674211 0.197541 O\n0.674211 0.645332 0.697541 O\n0.325789 0.354668 0.197541 O\n0.893127 0.418126 0.173436 O\n0.106873 0.581874 0.673436 O\n0.581874 0.106873 0.173436 O\n0.418126 0.893127 0.673436 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sm",
"density": 7.015068664526559,
"density_atomic": 0.0684918483277438,
"volume": 292.00555231473663,
"volume_molar": 8.79249269370444,
"formula_full": "Sm6 Ga2 O12",
"formula_reduced": "Sm3GaO6",
"formula_anonymous": "AB3C6",
"energy": -163.8063525,
"energy_per_atom": -8.190317625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.5623525,
"band_gap": 3.6796,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.179000Z",
"spacegroup": 36
},
{
"id": "mp-23979",
"created_at": "2022-09-04T14:39:18.091407Z",
"structure_string": "K6 H2 Se4 O16\n1.0\n3.013063 7.682425 0.000000\n-3.013063 7.682425 0.000000\n0.000000 2.418318 10.058906\nK H Se O\n6 2 4 16\ndirect\n0.757195 0.242805 0.250000 K\n0.242805 0.757195 0.750000 K\n0.538966 0.071692 0.652036 K\n0.928308 0.461034 0.847964 K\n0.071692 0.538966 0.152036 K\n0.461034 0.928308 0.347964 K\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.112368 0.655088 0.461339 Se\n0.344912 0.887632 0.038661 Se\n0.887632 0.344912 0.538661 Se\n0.655088 0.112368 0.961339 Se\n0.411205 0.334427 0.881392 O\n0.665573 0.588795 0.618608 O\n0.588795 0.665573 0.118608 O\n0.334427 0.411205 0.381392 O\n0.594426 0.095591 0.125275 O\n0.904409 0.405574 0.374725 O\n0.405574 0.904409 0.874725 O\n0.095591 0.594426 0.625275 O\n0.850565 0.832208 0.399673 O\n0.167793 0.149435 0.100327 O\n0.149435 0.167793 0.600327 O\n0.832207 0.850565 0.899673 O\n0.169623 0.824896 0.438475 O\n0.175104 0.830377 0.061525 O\n0.830377 0.175104 0.561525 O\n0.824896 0.169623 0.938475 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se",
"density": 2.882753433789032,
"density_atomic": 0.06012716736964623,
"volume": 465.6796790020601,
"volume_molar": 10.015673485792936,
"formula_full": "K6 H2 Se4 O16",
"formula_reduced": "K3H(SeO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -153.02187515,
"energy_per_atom": -5.465066969642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.02987515,
"band_gap": 3.5728,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.424000Z",
"spacegroup": 15
},
{
"id": "mp-31173",
"created_at": "2022-09-04T14:39:17.980574Z",
"structure_string": "Ce1 Cd2 Ag1\n1.0\n0.000000 3.621896 3.621896\n3.621896 0.000000 3.621896\n3.621896 3.621896 0.000000\nCe Cd Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Ce",
"density": 8.262174012056702,
"density_atomic": 0.042094181422675084,
"volume": 95.02500974743506,
"volume_molar": 14.30634961048565,
"formula_full": "Ce1 Cd2 Ag1",
"formula_reduced": "CeCd2Ag",
"formula_anonymous": "ABC2",
"energy": -11.24425667,
"energy_per_atom": -2.8110641675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.24425667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9763369,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.863000Z",
"spacegroup": 225
},
{
"id": "mp-560882",
"created_at": "2022-09-04T14:39:17.164115Z",
"structure_string": "Se4 O8\n1.0\n4.662733 0.000000 0.000000\n0.000000 5.216335 0.000000\n0.000000 0.000000 7.935918\nSe O\n4 8\ndirect\n0.747298 0.500000 0.995665 Se\n0.884617 0.000000 0.371798 Se\n0.252702 0.500000 0.495665 Se\n0.115383 0.000000 0.871798 Se\n0.240976 0.000000 0.677429 O\n0.155406 0.251072 0.341097 O\n0.844594 0.251072 0.841097 O\n0.600898 0.500000 0.462713 O\n0.399102 0.500000 0.962713 O\n0.155406 0.748928 0.341097 O\n0.759024 0.000000 0.177429 O\n0.844594 0.748928 0.841097 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Se",
"O"
],
"chemical_system": "O-Se",
"density": 3.818278889972912,
"density_atomic": 0.062169597033222425,
"volume": 193.0203921635103,
"volume_molar": 9.686633092992166,
"formula_full": "Se4 O8",
"formula_reduced": "SeO2",
"formula_anonymous": "AB2",
"energy": -67.2948021,
"energy_per_atom": -5.607900175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.7988021,
"band_gap": 3.4194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.826000Z",
"spacegroup": 26
},
{
"id": "mp-505201",
"created_at": "2022-09-04T14:39:23.629412Z",
"structure_string": "Mn1 Bi12 O20\n1.0\n-5.152544 5.152544 5.152544\n5.152544 -5.152544 5.152544\n5.152544 5.152544 -5.152544\nMn Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.192678 0.495817 0.333515 Bi\n0.504183 0.696861 0.837698 Bi\n0.303139 0.807322 0.140837 Bi\n0.859163 0.666485 0.162302 Bi\n0.696861 0.837698 0.504183 Bi\n0.140837 0.303139 0.807322 Bi\n0.666485 0.162302 0.859163 Bi\n0.333515 0.192678 0.495817 Bi\n0.495817 0.333515 0.192678 Bi\n0.837698 0.504183 0.696861 Bi\n0.807322 0.140837 0.303139 Bi\n0.162302 0.859163 0.666485 Bi\n0.389263 0.389263 0.389263 O\n0.610737 0.000000 0.000000 O\n0.000000 0.610737 0.000000 O\n0.000000 0.000000 0.610737 O\n0.619848 0.381828 0.739396 O\n0.618172 0.238021 0.357568 O\n0.761979 0.380152 0.119547 O\n0.880453 0.260604 0.642432 O\n0.238021 0.357568 0.618172 O\n0.119547 0.761979 0.380152 O\n0.260604 0.642432 0.880453 O\n0.739396 0.619848 0.381828 O\n0.381828 0.739396 0.619848 O\n0.357568 0.618172 0.238021 O\n0.380152 0.119547 0.761979 O\n0.642432 0.880453 0.260604 O\n0.793751 0.793751 0.793751 O\n0.206249 0.000000 0.000000 O\n0.000000 0.206249 0.000000 O\n0.000000 0.000000 0.206249 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O",
"density": 8.748267368053709,
"density_atomic": 0.060309929557723095,
"volume": 547.1735789115032,
"volume_molar": 9.985322158660729,
"formula_full": "Mn1 Bi12 O20",
"formula_reduced": "Mn(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -208.2814267,
"energy_per_atom": -6.311558384848484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.8734267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.597000Z",
"spacegroup": 197
}
]
}