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=-created_at&page=164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=162",
"results": [
{
"id": "mp-12648",
"created_at": "2022-09-04T14:48:25.517940Z",
"structure_string": "Ti2 Be17\n1.0\n4.157512 -3.668186 0.000000\n4.157512 3.668186 0.000000\n0.921060 0.000000 5.467371\nTi Be\n2 17\ndirect\n0.163839 0.163839 0.163839 Ti\n0.836161 0.836161 0.836161 Ti\n0.401013 0.401013 0.401013 Be\n0.598987 0.598987 0.598987 Be\n0.500000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.795194 0.204806 Be\n0.795194 0.204806 0.500000 Be\n0.204806 0.500000 0.795194 Be\n0.500000 0.204806 0.795194 Be\n0.204806 0.795194 0.500000 Be\n0.795194 0.500000 0.204806 Be\n0.660181 0.153591 0.153591 Be\n0.153591 0.153591 0.660181 Be\n0.153591 0.660181 0.153591 Be\n0.846409 0.339819 0.846409 Be\n0.339819 0.846409 0.846409 Be\n0.846409 0.846409 0.339819 Be\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ti",
"Be"
],
"chemical_system": "Be-Ti",
"density": 2.478861659429401,
"density_atomic": 0.11393579840754905,
"volume": 166.76058153414508,
"volume_molar": 5.285556290621464,
"formula_full": "Ti2 Be17",
"formula_reduced": "Ti2Be17",
"formula_anonymous": "A2B17",
"energy": -83.13460514,
"energy_per_atom": -4.375505533684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.13460514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.019000Z",
"spacegroup": 166
},
{
"id": "mp-1338560",
"created_at": "2022-09-04T14:48:25.511170Z",
"structure_string": "Ca12 Ge12 Bi8 O48\n1.0\n-6.566574 6.566574 6.566574\n6.566574 -6.566574 6.566574\n6.566574 6.566574 -6.566574\nCa Ge Bi O\n12 12 8 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.500000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.406009 0.799411 0.776351 O\n0.870343 0.393403 0.093991 O\n0.106597 0.976940 0.700589 O\n0.523060 0.629657 0.723649 O\n0.700589 0.093991 0.723649 O\n0.629657 0.723649 0.523060 O\n0.629657 0.406009 0.106597 O\n0.723649 0.523060 0.629657 O\n0.799411 0.523060 0.393403 O\n0.976940 0.776351 0.870343 O\n0.776351 0.870343 0.976940 O\n0.723649 0.700589 0.093991 O\n0.406009 0.106597 0.629657 O\n0.393403 0.799411 0.523060 O\n0.093991 0.723649 0.700589 O\n0.106597 0.629657 0.406009 O\n0.523060 0.393403 0.799411 O\n0.093991 0.870343 0.393403 O\n0.976940 0.700589 0.106597 O\n0.200589 0.476940 0.606597 O\n0.700589 0.106597 0.976940 O\n0.776351 0.406009 0.799411 O\n0.393403 0.093991 0.870343 O\n0.870343 0.976940 0.776351 O\n0.593991 0.200589 0.223649 O\n0.129657 0.606597 0.906009 O\n0.893403 0.023060 0.299411 O\n0.476940 0.370343 0.276351 O\n0.299411 0.906009 0.276351 O\n0.370343 0.276351 0.476940 O\n0.370343 0.593991 0.893403 O\n0.276351 0.476940 0.370343 O\n0.129657 0.023060 0.223649 O\n0.606597 0.906009 0.129657 O\n0.223649 0.593991 0.200589 O\n0.200589 0.223649 0.593991 O\n0.299411 0.893403 0.023060 O\n0.023060 0.299411 0.893403 O\n0.906009 0.129657 0.606597 O\n0.476940 0.606597 0.200589 O\n0.893403 0.370343 0.593991 O\n0.906009 0.276351 0.299411 O\n0.606597 0.200589 0.476940 O\n0.593991 0.893403 0.370343 O\n0.276351 0.299411 0.906009 O\n0.223649 0.129657 0.023060 O\n0.023060 0.223649 0.129657 O\n0.799411 0.776351 0.406009 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ge",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Ge-O",
"density": 5.560197229629507,
"density_atomic": 0.07063394572886533,
"volume": 1132.5999018529574,
"volume_molar": 8.525845042150868,
"formula_full": "Ca12 Ge12 Bi8 O48",
"formula_reduced": "Ca3Ge3(BiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -544.78010875,
"energy_per_atom": -6.809751359374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.80410875,
"band_gap": 2.9815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.822000Z",
"spacegroup": 230
},
{
"id": "mp-1046091",
"created_at": "2022-09-04T14:48:25.510741Z",
"structure_string": "Mg8 Ta8 V4 O32\n1.0\n5.229083 0.004099 -0.013550\n-0.009293 5.758540 -1.767844\n0.035554 5.669842 18.454648\nMg Ta V O\n8 8 4 32\ndirect\n0.755475 0.141341 0.272977 Mg\n0.755476 0.641342 0.772976 Mg\n0.745284 0.641197 0.227055 Mg\n0.745284 0.141196 0.727054 Mg\n0.245301 0.354885 0.226918 Mg\n0.245302 0.854885 0.726919 Mg\n0.255470 0.855028 0.272846 Mg\n0.255472 0.355029 0.772845 Mg\n0.745251 0.160993 0.117385 Ta\n0.745251 0.660988 0.617386 Ta\n0.755367 0.661022 0.382560 Ta\n0.755369 0.161023 0.882560 Ta\n0.255364 0.335389 0.382497 Ta\n0.255365 0.835391 0.882499 Ta\n0.245283 0.835283 0.117353 Ta\n0.245284 0.335281 0.617353 Ta\n0.750213 0.642114 0.999945 V\n0.250313 0.854256 0.499964 V\n0.750216 0.142121 0.499947 V\n0.250312 0.354254 0.999964 V\n0.079088 0.108323 0.072700 O\n0.079089 0.608324 0.572701 O\n0.421559 0.608213 0.427245 O\n0.421559 0.108212 0.927246 O\n0.921501 0.387983 0.427196 O\n0.921501 0.887982 0.927194 O\n0.579049 0.888210 0.072639 O\n0.579051 0.388210 0.572637 O\n0.597152 0.371189 0.060537 O\n0.597153 0.871184 0.560537 O\n0.903342 0.871030 0.439469 O\n0.903342 0.371035 0.939469 O\n0.403353 0.125259 0.439391 O\n0.403353 0.625265 0.939391 O\n0.097167 0.625335 0.060455 O\n0.097165 0.125332 0.560455 O\n0.455491 0.101738 0.186548 O\n0.455494 0.601738 0.686547 O\n0.045208 0.601995 0.313388 O\n0.045209 0.101997 0.813387 O\n0.955552 0.894288 0.186532 O\n0.955548 0.394285 0.686533 O\n0.545238 0.394534 0.313352 O\n0.545235 0.894534 0.813353 O\n0.380764 0.644731 0.191823 O\n0.380767 0.144733 0.691824 O\n0.120128 0.144852 0.308019 O\n0.120128 0.644847 0.808019 O\n0.619992 0.851501 0.308063 O\n0.619988 0.351499 0.808062 O\n0.880637 0.351391 0.191884 O\n0.880636 0.851394 0.691884 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"V",
"O"
],
"chemical_system": "Mg-O-Ta-V",
"density": 6.438137952777171,
"density_atomic": 0.08550925377265356,
"volume": 608.1213167671211,
"volume_molar": 7.0426772475541375,
"formula_full": "Mg8 Ta8 V4 O32",
"formula_reduced": "Mg2Ta2VO8",
"formula_anonymous": "AB2C2D8",
"energy": -464.22895713,
"energy_per_atom": -8.927479944807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.44495713,
"band_gap": 1.6662,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0006963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.278000Z",
"spacegroup": 15
},
{
"id": "mp-1187063",
"created_at": "2022-09-04T14:48:25.509742Z",
"structure_string": "Th6 Nb2\n1.0\n3.368688 -5.834739 0.000000\n3.368688 5.834739 0.000000\n0.000000 0.000000 5.821206\nTh Nb\n6 2\ndirect\n0.824620 0.175380 0.750000 Th\n0.350761 0.175380 0.750000 Th\n0.824620 0.649239 0.750000 Th\n0.175380 0.824620 0.250000 Th\n0.649239 0.824620 0.250000 Th\n0.175380 0.350761 0.250000 Th\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Nb"
],
"chemical_system": "Nb-Th",
"density": 11.450968652457927,
"density_atomic": 0.03495946675320097,
"volume": 228.83644239989735,
"volume_molar": 17.226065839372676,
"formula_full": "Th6 Nb2",
"formula_reduced": "Th3Nb",
"formula_anonymous": "AB3",
"energy": -62.58422926,
"energy_per_atom": -7.8230286575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.58422926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.826000Z",
"spacegroup": 194
},
{
"id": "mp-568270",
"created_at": "2022-09-04T14:48:25.506081Z",
"structure_string": "K6 Ti6 Cl18\n1.0\n6.315628 -10.938989 0.000000\n6.315628 10.938989 0.000000\n0.000000 0.000000 5.633525\nK Ti Cl\n6 6 18\ndirect\n0.662103 0.995970 0.676817 K\n0.004030 0.666133 0.676817 K\n0.337897 0.004030 0.176817 K\n0.666133 0.662103 0.176817 K\n0.333867 0.337897 0.676817 K\n0.995970 0.333867 0.176817 K\n0.000000 0.000000 0.512107 Ti\n0.666667 0.333333 0.855619 Ti\n0.666667 0.333333 0.407692 Ti\n0.000000 0.000000 0.012107 Ti\n0.333333 0.666667 0.355619 Ti\n0.333333 0.666667 0.907692 Ti\n0.516209 0.820074 0.132379 Cl\n0.483791 0.179926 0.632379 Cl\n0.839128 0.479038 0.130528 Cl\n0.303865 0.483791 0.132379 Cl\n0.639910 0.160872 0.130528 Cl\n0.180770 0.144647 0.262071 Cl\n0.160872 0.520962 0.630528 Cl\n0.855353 0.036122 0.262071 Cl\n0.144647 0.963878 0.762071 Cl\n0.963878 0.819230 0.262071 Cl\n0.819230 0.855353 0.762071 Cl\n0.820074 0.303865 0.632379 Cl\n0.036122 0.180770 0.762071 Cl\n0.179926 0.696135 0.132379 Cl\n0.696135 0.516209 0.632379 Cl\n0.360090 0.839128 0.630528 Cl\n0.479038 0.639910 0.630528 Cl\n0.520962 0.360090 0.130528 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"K",
"Ti",
"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 2.474473718315038,
"density_atomic": 0.03854049657431433,
"volume": 778.4020100040376,
"volume_molar": 15.62548824037081,
"formula_full": "K6 Ti6 Cl18",
"formula_reduced": "KTiCl3",
"formula_anonymous": "ABC3",
"energy": -147.68128439999998,
"energy_per_atom": -4.922709479999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.6292844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5345734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.127000Z",
"spacegroup": 173
},
{
"id": "mp-2717",
"created_at": "2022-09-04T14:48:25.503817Z",
"structure_string": "Zr2 Ni7\n1.0\n4.115872 2.345614 0.000000\n-4.115872 2.345614 0.000000\n0.000000 1.739334 6.044204\nZr Ni\n2 7\ndirect\n0.607089 0.607089 0.228293 Zr\n0.392911 0.392911 0.771707 Zr\n0.000000 0.000000 0.500000 Ni\n0.292345 0.960625 0.156409 Ni\n0.039375 0.707655 0.843591 Ni\n0.707655 0.039375 0.843591 Ni\n0.960625 0.292345 0.156409 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 8.441842565039996,
"density_atomic": 0.07711786445987345,
"volume": 116.70447649238196,
"volume_molar": 7.809008719547058,
"formula_full": "Zr2 Ni7",
"formula_reduced": "Zr2Ni7",
"formula_anonymous": "A2B7",
"energy": -61.4021126,
"energy_per_atom": -6.822456955555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.4021126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:12.104000Z",
"spacegroup": 12
},
{
"id": "mp-543079",
"created_at": "2022-09-04T14:48:25.502400Z",
"structure_string": "Rb10 Si4 Ni2 O16\n1.0\n5.190429 4.389132 0.000000\n-5.190429 4.389132 0.000000\n0.000000 2.030428 13.783192\nRb Si Ni O\n10 4 2 16\ndirect\n0.914931 0.568217 0.653065 Rb\n0.961651 0.253235 0.913906 Rb\n0.568217 0.914931 0.153065 Rb\n0.253235 0.961651 0.413906 Rb\n0.347964 0.652036 0.750000 Rb\n0.652036 0.347964 0.250000 Rb\n0.746765 0.038349 0.586094 Rb\n0.431783 0.085069 0.846935 Rb\n0.038349 0.746765 0.086094 Rb\n0.085069 0.431783 0.346935 Rb\n0.779922 0.716156 0.873624 Si\n0.716156 0.779922 0.373624 Si\n0.283844 0.220078 0.626376 Si\n0.220078 0.283844 0.126376 Si\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.722076 0.846106 0.780705 O\n0.657814 0.762184 0.979551 O\n0.846106 0.722076 0.280705 O\n0.762184 0.657814 0.479551 O\n0.640713 0.475366 0.884338 O\n0.291870 0.985853 0.618656 O\n0.475366 0.640713 0.384338 O\n0.014147 0.708130 0.881344 O\n0.985853 0.291870 0.118656 O\n0.524634 0.359287 0.615662 O\n0.708130 0.014147 0.381344 O\n0.359287 0.524634 0.115662 O\n0.237816 0.342186 0.520449 O\n0.153894 0.277924 0.719295 O\n0.342186 0.237816 0.020449 O\n0.277924 0.153894 0.219295 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 3.544221950712169,
"density_atomic": 0.05095517293947538,
"volume": 628.0029711214922,
"volume_molar": 11.818507155599505,
"formula_full": "Rb10 Si4 Ni2 O16",
"formula_reduced": "Rb5Si2NiO8",
"formula_anonymous": "AB2C5D8",
"energy": -194.42249914,
"energy_per_atom": -6.075703098125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.34849914,
"band_gap": 0.002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.00119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.806000Z",
"spacegroup": 15
},
{
"id": "mp-1199880",
"created_at": "2022-09-04T14:48:25.500640Z",
"structure_string": "Rb2 V2 H12 Se2 O18\n1.0\n10.230880 0.000000 0.000000\n0.000000 6.473935 0.000000\n0.000000 2.223145 6.543132\nRb V H Se O\n2 2 12 2 18\ndirect\n0.152006 0.313793 0.180320 Rb\n0.652006 0.686207 0.819680 Rb\n0.997811 0.621290 0.604571 V\n0.497811 0.378710 0.395429 V\n0.204481 0.776210 0.308904 H\n0.704481 0.223790 0.691096 H\n0.851844 0.138414 0.075517 H\n0.351844 0.861586 0.924483 H\n0.858484 0.979093 0.299087 H\n0.358484 0.020907 0.700913 H\n0.260286 0.686023 0.728163 H\n0.760286 0.313977 0.271837 H\n0.075086 0.811738 0.182959 H\n0.575086 0.188262 0.817041 H\n0.759822 0.526907 0.346512 H\n0.259822 0.473093 0.653488 H\n0.998632 0.076973 0.731703 Se\n0.498632 0.923027 0.268297 Se\n0.442258 0.461128 0.157882 O\n0.942258 0.538872 0.842118 O\n0.361679 0.313218 0.540494 O\n0.861679 0.686782 0.459506 O\n0.704889 0.436564 0.286318 O\n0.204889 0.563436 0.713682 O\n0.615338 0.285145 0.689725 O\n0.115338 0.714855 0.310275 O\n0.051068 0.928309 0.583235 O\n0.551068 0.071691 0.416765 O\n0.033972 0.330804 0.568920 O\n0.533972 0.669196 0.431080 O\n0.085333 0.019330 0.943374 O\n0.585333 0.980670 0.056626 O\n0.339783 0.948226 0.219544 O\n0.839783 0.051774 0.780456 O\n0.863229 0.135662 0.216852 O\n0.363229 0.864338 0.783148 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Rb",
"V",
"H",
"Se",
"O"
],
"chemical_system": "H-O-Rb-Se-V",
"density": 2.8002341296645947,
"density_atomic": 0.08306833268627216,
"volume": 433.37814586892927,
"volume_molar": 7.249622768695846,
"formula_full": "Rb2 V2 H12 Se2 O18",
"formula_reduced": "RbVH6SeO9",
"formula_anonymous": "ABCD6E9",
"energy": -212.50747932,
"energy_per_atom": -5.902985536666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.74147932,
"band_gap": 2.7238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.065000Z",
"spacegroup": 4
},
{
"id": "mp-17807",
"created_at": "2022-09-04T14:48:25.499852Z",
"structure_string": "Li4 U4 Nb4 O24\n1.0\n6.495315 0.000000 0.000000\n0.000000 7.624484 0.000000\n0.000000 1.932208 10.247193\nLi U Nb O\n4 4 4 24\ndirect\n0.002396 0.179047 0.001827 Li\n0.497604 0.679047 0.001827 Li\n0.997604 0.820953 0.998173 Li\n0.502396 0.320953 0.998173 Li\n0.699066 0.579092 0.693237 U\n0.199066 0.920908 0.306763 U\n0.300934 0.420908 0.306763 U\n0.800934 0.079092 0.693237 U\n0.249129 0.819861 0.724185 Nb\n0.749129 0.680139 0.275815 Nb\n0.750871 0.180139 0.275815 Nb\n0.250871 0.319861 0.724185 Nb\n0.944857 0.784885 0.703422 O\n0.444857 0.715115 0.296578 O\n0.055143 0.215115 0.296578 O\n0.555143 0.284885 0.703422 O\n0.250066 0.775313 0.901234 O\n0.249934 0.275313 0.901234 O\n0.749934 0.224687 0.098766 O\n0.750066 0.724687 0.098766 O\n0.839942 0.033755 0.874585 O\n0.339942 0.466245 0.125415 O\n0.160058 0.966245 0.125415 O\n0.660058 0.533755 0.874585 O\n0.782470 0.124977 0.513277 O\n0.282470 0.375023 0.486723 O\n0.217530 0.875023 0.486723 O\n0.717530 0.624977 0.513277 O\n0.171741 0.079471 0.688209 O\n0.671741 0.420529 0.311791 O\n0.828259 0.920529 0.311791 O\n0.328259 0.579471 0.688209 O\n0.950561 0.370016 0.697156 O\n0.450561 0.129984 0.302844 O\n0.049439 0.629984 0.302844 O\n0.549439 0.870016 0.697156 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"U",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-U",
"density": 5.678790043077705,
"density_atomic": 0.07093930179829203,
"volume": 507.476096992919,
"volume_molar": 8.489145801185474,
"formula_full": "Li4 U4 Nb4 O24",
"formula_reduced": "LiUNbO6",
"formula_anonymous": "ABCD6",
"energy": -327.7044062,
"energy_per_atom": -9.102900172222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.2164062,
"band_gap": 1.5923999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:13.451000Z",
"spacegroup": 14
},
{
"id": "mp-1190797",
"created_at": "2022-09-04T14:48:25.493995Z",
"structure_string": "Na2 Gd6 Ge2 S14\n1.0\n5.013032 -8.682826 0.000000\n5.013032 8.682826 0.000000\n0.000000 0.000000 5.894748\nNa Gd Ge S\n2 6 2 14\ndirect\n0.000000 0.000000 0.466617 Na\n0.000000 0.000000 0.966617 Na\n0.773593 0.135923 0.754655 Gd\n0.362330 0.226407 0.754655 Gd\n0.864077 0.637670 0.754655 Gd\n0.226407 0.864077 0.254655 Gd\n0.637670 0.773593 0.254655 Gd\n0.135923 0.362330 0.254655 Gd\n0.666667 0.333333 0.334031 Ge\n0.333333 0.666667 0.834031 Ge\n0.666667 0.333333 0.958244 S\n0.333333 0.666667 0.458244 S\n0.738057 0.839190 0.711244 S\n0.101132 0.261943 0.711244 S\n0.160810 0.898868 0.711244 S\n0.261943 0.160810 0.211244 S\n0.898868 0.738057 0.211244 S\n0.839190 0.101132 0.211244 S\n0.579888 0.479464 0.494547 S\n0.899576 0.420112 0.494547 S\n0.520536 0.100424 0.494547 S\n0.420112 0.520536 0.994547 S\n0.100424 0.579888 0.994547 S\n0.479464 0.899576 0.994547 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Gd",
"Ge",
"S"
],
"chemical_system": "Gd-Ge-Na-S",
"density": 5.124563115330948,
"density_atomic": 0.04676860621225778,
"volume": 513.1647475461807,
"volume_molar": 12.876459761637353,
"formula_full": "Na2 Gd6 Ge2 S14",
"formula_reduced": "NaGd3GeS7",
"formula_anonymous": "ABC3D7",
"energy": -197.66721228,
"energy_per_atom": -8.236133845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.62521228,
"band_gap": 1.367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.009203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.768000Z",
"spacegroup": 173
},
{
"id": "mp-23471",
"created_at": "2022-09-04T14:48:25.491964Z",
"structure_string": "K2 Ru1 Cl6\n1.0\n0.000000 4.951121 4.951121\n4.951121 0.000000 4.951121\n4.951121 4.951121 0.000000\nK Ru Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ru\n0.762608 0.762608 0.237392 Cl\n0.762608 0.237392 0.762608 Cl\n0.237392 0.762608 0.237392 Cl\n0.237392 0.237392 0.762608 Cl\n0.237392 0.762608 0.762608 Cl\n0.762608 0.237392 0.237392 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Ru",
"Cl"
],
"chemical_system": "Cl-K-Ru",
"density": 2.6814980562030235,
"density_atomic": 0.03707677003874993,
"volume": 242.73959114005504,
"volume_molar": 16.24235539855845,
"formula_full": "K2 Ru1 Cl6",
"formula_reduced": "K2RuCl6",
"formula_anonymous": "AB2C6",
"energy": -37.03163441,
"energy_per_atom": -4.114626045555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.34763441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.873000Z",
"spacegroup": 225
},
{
"id": "mp-756831",
"created_at": "2022-09-04T14:48:25.491336Z",
"structure_string": "Li3 Mn2 Ni1 O6\n1.0\n-0.000211 1.563902 -2.557539\n5.908353 -2.789618 0.050515\n-3.480504 -4.149473 -2.538564\nLi Mn Ni O\n3 2 1 6\ndirect\n0.666637 0.333270 0.833324 Li\n0.003066 0.006096 0.498416 Li\n0.330323 0.660672 0.168265 Li\n0.001809 0.003398 0.005255 Mn\n0.331498 0.663242 0.661358 Mn\n0.666680 0.333354 0.333355 Ni\n0.498394 0.996616 0.228263 O\n0.834943 0.670054 0.438501 O\n0.841508 0.682831 0.903764 O\n0.491812 0.983808 0.762823 O\n0.177967 0.356139 0.583544 O\n0.155366 0.310527 0.083128 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.280395174980013,
"density_atomic": 0.10838743832415829,
"volume": 110.71393683197088,
"volume_molar": 5.55612426413231,
"formula_full": "Li3 Mn2 Ni1 O6",
"formula_reduced": "Li3Mn2NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -83.17073497,
"energy_per_atom": -6.930894580833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.17173497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9981439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.385000Z",
"spacegroup": 12
}
]
}