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=12191",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12189",
"results": [
{
"id": "mp-1079553",
"created_at": "2022-09-04T14:40:10.120718Z",
"structure_string": "Ce3 In3 Rh3\n1.0\n3.788631 -6.562101 0.000000\n3.788631 6.562101 0.000000\n0.000000 0.000000 4.026483\nCe In Rh\n3 3 3\ndirect\n0.413691 0.000000 0.500000 Ce\n0.000000 0.413691 0.500000 Ce\n0.586309 0.586309 0.500000 Ce\n0.750111 0.000000 0.000000 In\n0.000000 0.750111 0.000000 In\n0.249889 0.249889 0.000000 In\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"In",
"Rh"
],
"chemical_system": "Ce-In-Rh",
"density": 8.903844075838535,
"density_atomic": 0.044953284096631387,
"volume": 200.20784200446042,
"volume_molar": 13.396442286741124,
"formula_full": "Ce3 In3 Rh3",
"formula_reduced": "CeInRh",
"formula_anonymous": "ABC",
"energy": -54.46559147,
"energy_per_atom": -6.051732385555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.46559147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4914656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.026000Z",
"spacegroup": 189
},
{
"id": "mp-1192577",
"created_at": "2022-09-04T14:40:10.127231Z",
"structure_string": "Fe2 Bi4 Se4 Cl6 O14\n1.0\n7.242196 0.000000 0.000000\n0.000000 8.715031 0.000000\n0.000000 2.512214 8.389254\nFe Bi Se Cl O\n2 4 4 6 14\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.250000 0.201924 0.755416 Bi\n0.750000 0.798076 0.244584 Bi\n0.250000 0.276878 0.268479 Bi\n0.750000 0.723122 0.731521 Bi\n0.250000 0.735499 0.178045 Se\n0.750000 0.264501 0.821955 Se\n0.250000 0.607000 0.786081 Se\n0.750000 0.393000 0.213919 Se\n0.250000 0.027906 0.523654 Cl\n0.750000 0.972094 0.476346 Cl\n0.015355 0.118067 0.119862 Cl\n0.515355 0.881933 0.880138 Cl\n0.984645 0.881933 0.880138 Cl\n0.484645 0.118067 0.119862 Cl\n0.938416 0.296988 0.684782 O\n0.438416 0.703012 0.315218 O\n0.061584 0.703012 0.315218 O\n0.561584 0.296988 0.684782 O\n0.939405 0.370392 0.344848 O\n0.439405 0.629608 0.655152 O\n0.060595 0.629608 0.655152 O\n0.560595 0.370392 0.344848 O\n0.250000 0.395958 0.520765 O\n0.750000 0.604042 0.479235 O\n0.250000 0.403418 0.875078 O\n0.750000 0.596582 0.124922 O\n0.250000 0.563505 0.126174 O\n0.750000 0.436495 0.873826 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Fe",
"Bi",
"Se",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Fe-O-Se",
"density": 5.331834298965432,
"density_atomic": 0.05665766869952442,
"volume": 529.4958421092222,
"volume_molar": 10.62899497672157,
"formula_full": "Fe2 Bi4 Se4 Cl6 O14",
"formula_reduced": "FeBi2Se2Cl3O7",
"formula_anonymous": "AB2C2D3E7",
"energy": -171.23528231,
"energy_per_atom": -5.707842743666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.42128231,
"band_gap": 1.3914,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0104481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.805000Z",
"spacegroup": 11
},
{
"id": "mp-1192701",
"created_at": "2022-09-04T14:40:05.845124Z",
"structure_string": "Ta2 H12 C4 Se2 Cl10\n1.0\n4.215414 -6.325618 0.000000\n4.215414 6.325618 0.000000\n0.000000 0.000000 11.489943\nTa H C Se Cl\n2 12 4 2 10\ndirect\n0.789401 0.210599 0.693521 Ta\n0.210599 0.789401 0.193521 Ta\n0.456747 0.212682 0.440883 H\n0.787318 0.543253 0.440883 H\n0.543253 0.787318 0.940883 H\n0.212682 0.456747 0.940883 H\n0.281994 0.151309 0.556808 H\n0.848691 0.718006 0.556808 H\n0.718006 0.848691 0.056808 H\n0.151309 0.281994 0.056808 H\n0.317463 0.355812 0.466705 H\n0.644188 0.682537 0.466705 H\n0.682537 0.644188 0.966705 H\n0.355812 0.317463 0.966705 H\n0.385345 0.266955 0.506681 C\n0.733045 0.614655 0.506681 C\n0.614655 0.733045 0.006681 C\n0.266955 0.385345 0.006681 C\n0.572481 0.427519 0.618785 Se\n0.427519 0.572481 0.118785 Se\n0.964626 0.035374 0.749558 Cl\n0.035374 0.964626 0.249558 Cl\n0.492316 0.955313 0.691354 Cl\n0.044687 0.507684 0.691354 Cl\n0.507684 0.044687 0.191354 Cl\n0.955313 0.492316 0.191354 Cl\n0.825102 0.174898 0.493910 Cl\n0.174898 0.825102 0.993910 Cl\n0.720415 0.279585 0.883381 Cl\n0.279585 0.720415 0.383381 Cl\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ta",
"H",
"C",
"Se",
"Cl"
],
"chemical_system": "C-Cl-H-Se-Ta",
"density": 2.532385557161227,
"density_atomic": 0.04895873519574017,
"volume": 612.76092774983,
"volume_molar": 12.300441863792221,
"formula_full": "Ta2 H12 C4 Se2 Cl10",
"formula_reduced": "TaH6C2SeCl5",
"formula_anonymous": "ABC2D5E6",
"energy": -153.13792946,
"energy_per_atom": -5.104597648666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.05392946,
"band_gap": 2.2733,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.249000Z",
"spacegroup": 36
},
{
"id": "mp-30608",
"created_at": "2022-09-04T14:40:10.603093Z",
"structure_string": "Er4 Ni34\n1.0\n4.124091 -7.143134 0.000000\n4.124091 7.143134 0.000000\n0.000000 0.000000 7.993837\nEr Ni\n4 34\ndirect\n0.666667 0.333333 0.250000 Er\n0.333333 0.666667 0.750000 Er\n0.000000 0.000000 0.750000 Er\n0.000000 0.000000 0.250000 Er\n0.165393 0.834607 0.521477 Ni\n0.165393 0.330785 0.521477 Ni\n0.669215 0.834607 0.521477 Ni\n0.330785 0.165393 0.021477 Ni\n0.333333 0.666667 0.101379 Ni\n0.666667 0.333333 0.601379 Ni\n0.666667 0.333333 0.898621 Ni\n0.333333 0.666667 0.398621 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.327606 0.957791 0.250000 Ni\n0.369815 0.327606 0.750000 Ni\n0.957791 0.630185 0.750000 Ni\n0.042209 0.369815 0.250000 Ni\n0.630185 0.672394 0.250000 Ni\n0.369815 0.042209 0.750000 Ni\n0.672394 0.630185 0.750000 Ni\n0.672394 0.042209 0.750000 Ni\n0.957791 0.327606 0.750000 Ni\n0.042209 0.672394 0.250000 Ni\n0.630185 0.957791 0.250000 Ni\n0.327606 0.369815 0.250000 Ni\n0.165393 0.330785 0.978523 Ni\n0.834607 0.165393 0.478523 Ni\n0.330785 0.165393 0.478523 Ni\n0.669215 0.834607 0.978523 Ni\n0.165393 0.834607 0.978523 Ni\n0.834607 0.669215 0.021477 Ni\n0.834607 0.165393 0.021477 Ni\n0.834607 0.669215 0.478523 Ni\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Er",
"Ni"
],
"chemical_system": "Er-Ni",
"density": 9.394651853644401,
"density_atomic": 0.08068285836438344,
"volume": 470.97984343071664,
"volume_molar": 7.463965558585623,
"formula_full": "Er4 Ni34",
"formula_reduced": "Er2Ni17",
"formula_anonymous": "A2B17",
"energy": -222.68543622,
"energy_per_atom": -5.860143058421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.68543622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0559259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.295000Z",
"spacegroup": 194
},
{
"id": "mp-1105804",
"created_at": "2022-09-04T14:40:07.614608Z",
"structure_string": "Na2 Se4 O12\n1.0\n5.249430 0.000000 0.000000\n0.000000 5.960431 0.000000\n0.000000 5.914460 10.408055\nNa Se O\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.323054 0.177855 0.331935 Se\n0.176946 0.177855 0.831935 Se\n0.676946 0.822145 0.668065 Se\n0.823054 0.822145 0.168065 Se\n0.258221 0.220950 0.186330 O\n0.241779 0.220950 0.686330 O\n0.741779 0.779050 0.813670 O\n0.758221 0.779050 0.313670 O\n0.230438 0.899132 0.454770 O\n0.269562 0.899132 0.954770 O\n0.769562 0.100868 0.545230 O\n0.730438 0.100868 0.045230 O\n0.261973 0.430219 0.350241 O\n0.238027 0.430219 0.850241 O\n0.738027 0.569781 0.649759 O\n0.761973 0.569781 0.149759 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 2.823919631417765,
"density_atomic": 0.05527300965839219,
"volume": 325.65623097505835,
"volume_molar": 10.895264790571519,
"formula_full": "Na2 Se4 O12",
"formula_reduced": "Na(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -95.43886137,
"energy_per_atom": -5.302158965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.19486137,
"band_gap": 0.0189,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.996593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.179000Z",
"spacegroup": 14
},
{
"id": "mp-1190700",
"created_at": "2022-09-04T14:40:05.797872Z",
"structure_string": "Nd6 Be2 Cr2 S14\n1.0\n4.990958 -8.644592 0.000000\n4.990958 8.644592 0.000000\n0.000000 0.000000 5.990384\nNd Be Cr S\n6 2 2 14\ndirect\n0.860548 0.250266 0.254110 Nd\n0.749734 0.610282 0.254110 Nd\n0.389718 0.139452 0.254110 Nd\n0.139452 0.749734 0.754110 Nd\n0.250266 0.389718 0.754110 Nd\n0.610282 0.860548 0.754110 Nd\n0.666667 0.333333 0.837975 Be\n0.333333 0.666667 0.337975 Be\n0.000000 0.000000 0.484616 Cr\n0.000000 0.000000 0.984616 Cr\n0.922396 0.142407 0.728030 S\n0.857593 0.779988 0.728030 S\n0.220012 0.077604 0.728030 S\n0.077604 0.857593 0.228030 S\n0.142407 0.220012 0.228030 S\n0.779988 0.922396 0.228030 S\n0.590423 0.109555 0.970280 S\n0.890445 0.480868 0.970280 S\n0.519132 0.409577 0.970280 S\n0.409577 0.890445 0.470280 S\n0.109555 0.519132 0.470280 S\n0.480868 0.590423 0.470280 S\n0.666667 0.333333 0.488132 S\n0.333333 0.666667 0.988132 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Be",
"Cr",
"S"
],
"chemical_system": "Be-Cr-Nd-S",
"density": 4.614290560774917,
"density_atomic": 0.04642994481356594,
"volume": 516.9077864806693,
"volume_molar": 12.97038104219423,
"formula_full": "Nd6 Be2 Cr2 S14",
"formula_reduced": "Nd3BeCrS7",
"formula_anonymous": "ABC3D7",
"energy": -158.15077402,
"energy_per_atom": -6.589615584166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.10877402,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0018635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.255000Z",
"spacegroup": 173
},
{
"id": "mp-1020655",
"created_at": "2022-09-04T14:40:07.628960Z",
"structure_string": "Na4 B4 S16 O56\n1.0\n8.770650 0.000000 0.000000\n0.000000 11.247276 0.000000\n0.000000 4.477929 12.280304\nNa B S O\n4 4 16 56\ndirect\n0.767669 0.299323 0.574710 Na\n0.267669 0.700677 0.925290 Na\n0.232331 0.700677 0.425290 Na\n0.732331 0.299323 0.074710 Na\n0.276270 0.239157 0.830977 B\n0.776270 0.760843 0.669023 B\n0.723730 0.760843 0.169023 B\n0.223730 0.239157 0.330977 B\n0.114147 0.415452 0.676412 S\n0.614147 0.584548 0.823588 S\n0.885853 0.584548 0.323588 S\n0.385853 0.415452 0.176412 S\n0.097833 0.377279 0.906623 S\n0.597833 0.622721 0.593377 S\n0.902167 0.622721 0.093377 S\n0.402167 0.377279 0.406623 S\n0.579279 0.195372 0.851748 S\n0.079279 0.804628 0.648252 S\n0.420721 0.804628 0.148252 S\n0.920721 0.195372 0.351748 S\n0.377246 0.049398 0.769690 S\n0.877246 0.950602 0.730310 S\n0.622754 0.950602 0.230310 S\n0.122754 0.049398 0.269690 S\n0.147981 0.539355 0.603295 O\n0.647981 0.460645 0.896705 O\n0.852019 0.460645 0.396705 O\n0.352019 0.539355 0.103295 O\n0.016925 0.332972 0.643420 O\n0.516925 0.667028 0.856580 O\n0.983075 0.667028 0.356580 O\n0.483075 0.332972 0.143420 O\n0.219964 0.457780 0.914915 O\n0.719964 0.542220 0.585085 O\n0.780036 0.542220 0.085085 O\n0.280036 0.457780 0.414915 O\n0.967974 0.358414 0.975546 O\n0.467974 0.641586 0.524454 O\n0.032026 0.641586 0.024454 O\n0.532026 0.358414 0.475546 O\n0.631947 0.271666 0.746051 O\n0.131947 0.728334 0.753949 O\n0.368053 0.728334 0.253949 O\n0.868053 0.271666 0.246051 O\n0.677197 0.165585 0.944179 O\n0.177197 0.834415 0.555821 O\n0.322803 0.834415 0.055821 O\n0.822803 0.165585 0.444179 O\n0.414099 0.118814 0.659066 O\n0.914099 0.881186 0.840934 O\n0.585901 0.881186 0.340934 O\n0.085901 0.118814 0.159066 O\n0.342012 0.917966 0.804258 O\n0.842012 0.082034 0.695742 O\n0.657988 0.082034 0.195742 O\n0.157988 0.917966 0.304258 O\n0.264872 0.349987 0.726713 O\n0.764872 0.650013 0.773287 O\n0.735128 0.650013 0.273287 O\n0.235128 0.349987 0.226713 O\n0.156743 0.246515 0.907827 O\n0.656743 0.753485 0.592173 O\n0.843257 0.753485 0.092173 O\n0.343257 0.246515 0.407827 O\n0.426291 0.245848 0.879921 O\n0.926291 0.754152 0.620079 O\n0.573709 0.754152 0.120079 O\n0.073709 0.245848 0.379921 O\n0.252861 0.117013 0.814788 O\n0.752861 0.882987 0.685212 O\n0.747139 0.882987 0.185212 O\n0.247139 0.117013 0.314788 O\n0.026900 0.434810 0.782207 O\n0.526900 0.565190 0.717793 O\n0.973100 0.565190 0.217793 O\n0.473100 0.434810 0.282207 O\n0.525534 0.056080 0.847940 O\n0.025534 0.943920 0.652060 O\n0.474466 0.943920 0.152060 O\n0.974466 0.056080 0.347940 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"B",
"S",
"O"
],
"chemical_system": "B-Na-O-S",
"density": 2.116737773825732,
"density_atomic": 0.06603918973048606,
"volume": 1211.4019013026916,
"volume_molar": 9.119040958220545,
"formula_full": "Na4 B4 S16 O56",
"formula_reduced": "NaB(S2O7)2",
"formula_anonymous": "ABC4D14",
"energy": -528.36342066,
"energy_per_atom": -6.60454275825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -489.89142066,
"band_gap": 5.5222,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.099000Z",
"spacegroup": 14
},
{
"id": "mp-696630",
"created_at": "2022-09-04T14:40:05.808033Z",
"structure_string": "K4 Mn2 H4 O2 F10\n1.0\n6.040080 -0.000310 -0.811203\n-0.000480 8.345416 -0.000515\n-0.086699 -0.000386 6.289058\nK Mn H O F\n4 2 4 2 10\ndirect\n0.100216 0.249964 0.520278 K\n0.899298 0.750003 0.479671 K\n0.505966 0.249967 0.103066 K\n0.494095 0.749975 0.896822 K\n0.999979 0.000196 0.000026 Mn\n0.000223 0.499980 0.000148 Mn\n0.637606 0.344716 0.624216 H\n0.362085 0.844646 0.375682 H\n0.362064 0.655328 0.375688 H\n0.637469 0.155424 0.624100 H\n0.566452 0.250129 0.548895 O\n0.433164 0.749952 0.450931 O\n0.952466 0.249991 0.032049 F\n0.047597 0.749979 0.968078 F\n0.205084 0.494786 0.262588 F\n0.795301 0.994961 0.737570 F\n0.795610 0.504980 0.737883 F\n0.204745 0.005175 0.262263 F\n0.236132 0.465050 0.842465 F\n0.764139 0.965154 0.157537 F\n0.764441 0.534746 0.157868 F\n0.235868 0.034900 0.842176 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Mn-O",
"density": 2.5834095598901627,
"density_atomic": 0.06952663795456566,
"volume": 316.4254830555244,
"volume_molar": 8.661630904597104,
"formula_full": "K4 Mn2 H4 O2 F10",
"formula_reduced": "K2MnH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy": -120.81473595,
"energy_per_atom": -5.491578906818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.48473595000002,
"band_gap": 1.3384999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.990000Z",
"spacegroup": 11
},
{
"id": "mp-1190949",
"created_at": "2022-09-04T14:40:07.630327Z",
"structure_string": "Ba4 Zn2 Ge4 O14\n1.0\n8.482955 0.000000 0.000000\n0.000000 8.482955 0.000000\n0.000000 0.000000 5.644818\nBa Zn Ge O\n4 2 4 14\ndirect\n0.334799 0.834799 0.507392 Ba\n0.165201 0.334799 0.492608 Ba\n0.665201 0.165201 0.507392 Ba\n0.834799 0.665201 0.492608 Ba\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.141227 0.641227 0.961154 Ge\n0.358773 0.141227 0.038846 Ge\n0.858773 0.358773 0.961154 Ge\n0.641227 0.858773 0.038846 Ge\n0.500000 0.000000 0.158135 O\n0.000000 0.500000 0.841865 O\n0.138971 0.638971 0.269517 O\n0.361029 0.138971 0.730483 O\n0.861029 0.361029 0.269517 O\n0.638971 0.861029 0.730483 O\n0.316086 0.579571 0.812799 O\n0.183914 0.079571 0.187201 O\n0.683914 0.420429 0.812799 O\n0.816086 0.920429 0.187201 O\n0.579571 0.683914 0.187201 O\n0.920429 0.183914 0.812799 O\n0.420429 0.316086 0.187201 O\n0.079571 0.816086 0.812799 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O-Zn",
"density": 4.883773881701824,
"density_atomic": 0.05908360300543084,
"volume": 406.2040698126343,
"volume_molar": 10.19257535706896,
"formula_full": "Ba4 Zn2 Ge4 O14",
"formula_reduced": "Ba2ZnGe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -159.88240926,
"energy_per_atom": -6.6617670525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.26440926,
"band_gap": 3.1063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.634000Z",
"spacegroup": 113
},
{
"id": "mp-504953",
"created_at": "2022-09-04T14:40:05.823152Z",
"structure_string": "Na4 As8 O22\n1.0\n4.227463 4.621775 0.000000\n-4.227463 4.621775 0.000000\n0.000000 2.672686 11.469109\nNa As O\n4 8 22\ndirect\n0.458120 0.265516 0.465684 Na\n0.734484 0.541880 0.034316 Na\n0.541880 0.734484 0.534316 Na\n0.265516 0.458120 0.965684 Na\n0.533956 0.957183 0.833886 As\n0.042817 0.466044 0.666114 As\n0.466044 0.042817 0.166114 As\n0.957183 0.533956 0.333886 As\n0.916942 0.999078 0.618126 As\n0.000922 0.083058 0.881874 As\n0.083058 0.000922 0.381874 As\n0.999078 0.916942 0.118126 As\n0.528599 0.692512 0.881954 O\n0.307488 0.471401 0.618046 O\n0.471401 0.307488 0.118046 O\n0.692512 0.528599 0.381954 O\n0.302446 0.129038 0.856295 O\n0.870962 0.697554 0.643705 O\n0.697554 0.870962 0.143705 O\n0.129038 0.302446 0.356295 O\n0.697427 0.094362 0.900924 O\n0.905638 0.302573 0.599076 O\n0.302573 0.905638 0.099076 O\n0.094362 0.697427 0.400924 O\n0.619770 0.021056 0.681959 O\n0.978944 0.380230 0.818041 O\n0.380230 0.978944 0.318041 O\n0.021056 0.619770 0.181959 O\n0.814961 0.024119 0.475666 O\n0.975881 0.185039 0.024334 O\n0.185039 0.975881 0.524334 O\n0.024119 0.814961 0.975666 O\n0.043049 0.956951 0.750000 O\n0.956951 0.043049 0.250000 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 3.8656078037807267,
"density_atomic": 0.07586310725763376,
"volume": 448.1756841904038,
"volume_molar": 7.9381678100115245,
"formula_full": "Na4 As8 O22",
"formula_reduced": "Na2As4O11",
"formula_anonymous": "A2B4C11",
"energy": -211.66510574,
"energy_per_atom": -6.225444286470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.55110574,
"band_gap": 2.3031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.437000Z",
"spacegroup": 15
},
{
"id": "mp-705159",
"created_at": "2022-09-04T14:40:10.486919Z",
"structure_string": "K16 Co16 Mo24 O96\n1.0\n8.387938 0.000000 0.000000\n0.000000 14.232453 0.000000\n0.000000 5.443970 19.361644\nK Co Mo O\n16 16 24 96\ndirect\n0.319827 0.987090 0.782517 K\n0.977200 0.289456 0.584438 K\n0.014224 0.898775 0.588155 K\n0.477200 0.710544 0.915562 K\n0.522800 0.289456 0.084438 K\n0.022800 0.710544 0.415562 K\n0.016977 0.498601 0.735553 K\n0.514224 0.101225 0.911845 K\n0.819827 0.012910 0.717483 K\n0.483023 0.498601 0.235553 K\n0.485776 0.898775 0.088155 K\n0.985776 0.101225 0.411845 K\n0.516977 0.501399 0.764447 K\n0.180173 0.987090 0.282517 K\n0.983023 0.501399 0.264447 K\n0.680173 0.012910 0.217483 K\n0.046230 0.710134 0.946721 Co\n0.375638 0.221377 0.429899 Co\n0.953770 0.289866 0.053279 Co\n0.546230 0.289866 0.553279 Co\n0.829024 0.585918 0.876028 Co\n0.067691 0.883184 0.158215 Co\n0.170976 0.414082 0.123972 Co\n0.124362 0.221377 0.929899 Co\n0.329024 0.414082 0.623972 Co\n0.567691 0.116816 0.341785 Co\n0.453770 0.710134 0.446721 Co\n0.875638 0.778623 0.070101 Co\n0.670976 0.585918 0.376028 Co\n0.624362 0.778623 0.570101 Co\n0.932309 0.116816 0.841785 Co\n0.432309 0.883184 0.658215 Co\n0.360518 0.960441 0.450137 Mo\n0.235828 0.257511 0.755885 Mo\n0.626435 0.251121 0.732173 Mo\n0.860518 0.039559 0.049863 Mo\n0.202432 0.120364 0.087662 Mo\n0.764279 0.326900 0.897493 Mo\n0.139482 0.960441 0.950137 Mo\n0.235721 0.673100 0.102507 Mo\n0.126435 0.748879 0.767827 Mo\n0.639482 0.039559 0.549863 Mo\n0.812403 0.534211 0.047060 Mo\n0.764172 0.742489 0.244115 Mo\n0.702432 0.879636 0.412338 Mo\n0.873565 0.251121 0.232173 Mo\n0.297568 0.120364 0.587662 Mo\n0.264279 0.673100 0.602507 Mo\n0.264172 0.257511 0.255885 Mo\n0.373565 0.748879 0.267827 Mo\n0.187597 0.465789 0.952940 Mo\n0.312403 0.465789 0.452940 Mo\n0.735721 0.326900 0.397493 Mo\n0.687597 0.534211 0.547060 Mo\n0.735828 0.742489 0.744115 Mo\n0.797568 0.879636 0.912338 Mo\n0.570631 0.299088 0.875690 O\n0.831660 0.766560 0.888466 O\n0.229711 0.856845 0.711937 O\n0.702550 0.833779 0.997150 O\n0.325644 0.488646 0.886491 O\n0.352962 0.091443 0.401562 O\n0.408318 0.347911 0.459469 O\n0.770289 0.143155 0.288063 O\n0.671610 0.080565 0.066018 O\n0.792496 0.704131 0.167701 O\n0.331660 0.233440 0.611534 O\n0.438242 0.342064 0.711643 O\n0.827388 0.242763 0.145995 O\n0.912522 0.836734 0.240827 O\n0.061758 0.342064 0.211643 O\n0.147038 0.091443 0.901562 O\n0.474623 0.033515 0.635444 O\n0.816597 0.451179 0.853598 O\n0.672612 0.242763 0.645995 O\n0.420251 0.172447 0.775136 O\n0.929369 0.299088 0.375690 O\n0.852962 0.908557 0.098438 O\n0.741837 0.314894 0.489679 O\n0.361071 0.063464 0.140776 O\n0.861071 0.936536 0.359224 O\n0.144968 0.354185 0.684686 O\n0.587478 0.836734 0.740827 O\n0.516422 0.160175 0.523451 O\n0.159570 0.978642 0.036735 O\n0.328390 0.919435 0.933982 O\n0.183403 0.548821 0.146402 O\n0.483578 0.839825 0.476549 O\n0.855032 0.645815 0.315314 O\n0.172612 0.757237 0.854005 O\n0.138929 0.063464 0.640776 O\n0.327388 0.757237 0.354005 O\n0.070631 0.700912 0.624310 O\n0.340430 0.978642 0.536735 O\n0.171610 0.919435 0.433982 O\n0.079749 0.172447 0.275136 O\n0.355032 0.354185 0.184686 O\n0.683403 0.451179 0.353598 O\n0.241837 0.685106 0.010321 O\n0.097153 0.766014 0.118283 O\n0.207504 0.295869 0.832299 O\n0.402847 0.766014 0.618283 O\n0.828390 0.080565 0.566018 O\n0.974623 0.966485 0.864556 O\n0.538668 0.432311 0.566016 O\n0.920251 0.827553 0.724864 O\n0.597153 0.233986 0.381717 O\n0.561758 0.657936 0.288357 O\n0.644968 0.645815 0.815314 O\n0.961332 0.432311 0.066016 O\n0.659570 0.021358 0.463265 O\n0.025377 0.033515 0.135444 O\n0.794746 0.545241 0.467859 O\n0.087478 0.163266 0.759173 O\n0.938242 0.657936 0.788357 O\n0.638929 0.936536 0.859224 O\n0.705254 0.545241 0.967859 O\n0.758163 0.314894 0.989679 O\n0.205254 0.454759 0.532141 O\n0.525377 0.966485 0.364556 O\n0.016422 0.839825 0.976549 O\n0.579749 0.827553 0.224864 O\n0.247827 0.656236 0.752193 O\n0.825644 0.511354 0.613509 O\n0.316597 0.548821 0.646402 O\n0.902847 0.233986 0.881717 O\n0.591682 0.652089 0.540531 O\n0.840430 0.021358 0.963265 O\n0.038668 0.567689 0.933984 O\n0.429369 0.700912 0.124310 O\n0.461332 0.567689 0.433984 O\n0.297450 0.166221 0.002850 O\n0.747827 0.343764 0.747807 O\n0.412522 0.163266 0.259173 O\n0.908318 0.652089 0.040531 O\n0.270289 0.856845 0.211937 O\n0.752173 0.343764 0.247807 O\n0.174356 0.488646 0.386491 O\n0.797450 0.833779 0.497150 O\n0.168340 0.233440 0.111534 O\n0.202550 0.166221 0.502850 O\n0.292496 0.295869 0.332299 O\n0.258163 0.685106 0.510321 O\n0.647038 0.908557 0.598438 O\n0.674356 0.511354 0.113509 O\n0.707504 0.704131 0.667701 O\n0.091682 0.347911 0.959469 O\n0.294746 0.454759 0.032141 O\n0.668340 0.766560 0.388466 O\n0.729711 0.143155 0.788063 O\n0.252173 0.656236 0.252193 O\n0.983578 0.160175 0.023451 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-K-Mo-O",
"density": 3.884443188671591,
"density_atomic": 0.0657606939324256,
"volume": 2311.4111319474855,
"volume_molar": 9.157659993959667,
"formula_full": "K16 Co16 Mo24 O96",
"formula_reduced": "K2Co2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1155.47781577,
"energy_per_atom": -7.601827735328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -986.46981577,
"band_gap": 2.1587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.999428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.649000Z",
"spacegroup": 14
},
{
"id": "mp-1197664",
"created_at": "2022-09-04T14:40:08.362130Z",
"structure_string": "K6 Li6 P12 O38\n1.0\n6.193567 -7.631266 0.000000\n6.193567 7.631266 0.000000\n-3.209129 0.000000 9.289671\nK Li P O\n6 6 12 38\ndirect\n0.529582 0.941041 0.784374 K\n0.784374 0.529582 0.941041 K\n0.941041 0.784374 0.529582 K\n0.470418 0.058959 0.215626 K\n0.215626 0.470418 0.058959 K\n0.058959 0.215626 0.470418 K\n0.018222 0.483649 0.729215 Li\n0.729215 0.018222 0.483649 Li\n0.483649 0.729215 0.018222 Li\n0.981778 0.516351 0.270785 Li\n0.270785 0.981778 0.516351 Li\n0.516351 0.270785 0.981778 Li\n0.196404 0.074415 0.832351 P\n0.832351 0.196404 0.074415 P\n0.074415 0.832351 0.196404 P\n0.803596 0.925585 0.167649 P\n0.167649 0.803596 0.925585 P\n0.925585 0.167649 0.803596 P\n0.268635 0.642335 0.502762 P\n0.502762 0.268635 0.642335 P\n0.642335 0.502762 0.268635 P\n0.731365 0.357665 0.497238 P\n0.497238 0.731365 0.357665 P\n0.357665 0.497238 0.731365 P\n0.087356 0.164824 0.885224 O\n0.885224 0.087356 0.164824 O\n0.164824 0.885224 0.087356 O\n0.912644 0.835176 0.114776 O\n0.114776 0.912644 0.835176 O\n0.835176 0.114776 0.912644 O\n0.193273 0.070232 0.678517 O\n0.678517 0.193273 0.070232 O\n0.070232 0.678517 0.193273 O\n0.806727 0.929768 0.321483 O\n0.321483 0.806727 0.929768 O\n0.929768 0.321483 0.806727 O\n0.948430 0.334622 0.129077 O\n0.129077 0.948430 0.334622 O\n0.334622 0.129077 0.948430 O\n0.051570 0.665378 0.870923 O\n0.870923 0.051570 0.665378 O\n0.665378 0.870923 0.051570 O\n0.374336 0.613425 0.637258 O\n0.637258 0.374336 0.613425 O\n0.613425 0.637258 0.374336 O\n0.625664 0.386575 0.362742 O\n0.362742 0.625664 0.386575 O\n0.386575 0.362742 0.625664 O\n0.133104 0.522907 0.440826 O\n0.440826 0.133104 0.522907 O\n0.522907 0.440826 0.133104 O\n0.866896 0.477093 0.559174 O\n0.559174 0.866896 0.477093 O\n0.477093 0.559174 0.866896 O\n0.448302 0.738465 0.205320 O\n0.205320 0.448302 0.738465 O\n0.738465 0.205320 0.448302 O\n0.551698 0.261535 0.794680 O\n0.794680 0.551698 0.261535 O\n0.261535 0.794680 0.551698 O\n0.744488 0.744488 0.744488 O\n0.255512 0.255512 0.255512 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"K",
"Li",
"P",
"O"
],
"chemical_system": "K-Li-O-P",
"density": 2.374847655005726,
"density_atomic": 0.07060312573807342,
"volume": 878.1480897886919,
"volume_molar": 8.5295667819881,
"formula_full": "K6 Li6 P12 O38",
"formula_reduced": "K3Li3P6O19",
"formula_anonymous": "A3B3C6D19",
"energy": -428.31941262,
"energy_per_atom": -6.908377622903226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.21341262,
"band_gap": 0.0002999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0293888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.614000Z",
"spacegroup": 148
}
]
}