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=-decomposes_to&page=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12180",
"results": [
{
"id": "mp-1062939",
"created_at": "2022-09-04T14:39:22.653772Z",
"structure_string": "Co4 O8\n1.0\n4.176802 -2.418034 -0.884080\n-1.426395 -2.570226 -4.525132\n2.423499 4.833162 -1.730091\nCo O\n4 8\ndirect\n0.499916 0.000068 0.749143 Co\n0.000082 0.999936 0.500843 Co\n0.499928 0.000062 0.249237 Co\n0.000080 0.999925 0.000755 Co\n0.801511 0.182818 0.796718 O\n0.801489 0.182650 0.296779 O\n0.301418 0.182963 0.544548 O\n0.301378 0.182801 0.044405 O\n0.698527 0.817374 0.953213 O\n0.698472 0.817223 0.453296 O\n0.198555 0.817029 0.705456 O\n0.198642 0.817153 0.205607 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.2237988842574685,
"density_atomic": 0.08391868483162501,
"volume": 142.99556796054273,
"volume_molar": 7.176161985954454,
"formula_full": "Co4 O8",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -80.88494896,
"energy_per_atom": -6.740412413333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.83694896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.914000Z",
"spacegroup": 166
},
{
"id": "mp-1114115",
"created_at": "2022-09-04T14:39:22.663305Z",
"structure_string": "Rb2 Tl1 In1 Br6\n1.0\n0.000000 5.865259 5.865259\n5.865259 0.000000 5.865259\n5.865259 5.865259 0.000000\nRb Tl In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.768630 0.231370 0.231370 Br\n0.231370 0.231370 0.768630 Br\n0.231370 0.768630 0.768630 Br\n0.231370 0.768630 0.231370 Br\n0.768630 0.231370 0.768630 Br\n0.768630 0.768630 0.231370 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"In",
"Br"
],
"chemical_system": "Br-In-Rb-Tl",
"density": 3.9896299107132354,
"density_atomic": 0.02478040617244801,
"volume": 403.5446364522652,
"volume_molar": 24.30202603658568,
"formula_full": "Rb2 Tl1 In1 Br6",
"formula_reduced": "Rb2TlInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.18960074,
"energy_per_atom": -3.2189600740000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.985600739999995,
"band_gap": 1.8665,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.507000Z",
"spacegroup": 225
},
{
"id": "mp-865666",
"created_at": "2022-09-04T14:39:23.129713Z",
"structure_string": "Li2 Tl1 Ag1\n1.0\n0.000000 3.312781 3.312781\n3.312781 0.000000 3.312781\n3.312781 3.312781 0.000000\nLi Tl Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tl",
"Ag"
],
"chemical_system": "Ag-Li-Tl",
"density": 7.4479428075255445,
"density_atomic": 0.05501128829126538,
"volume": 72.71234912408177,
"volume_molar": 10.947100035387079,
"formula_full": "Li2 Tl1 Ag1",
"formula_reduced": "Li2TlAg",
"formula_anonymous": "ABC2",
"energy": -9.91058647,
"energy_per_atom": -2.4776466175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.91058647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.901000Z",
"spacegroup": 225
},
{
"id": "mp-1181233",
"created_at": "2022-09-04T14:39:22.557308Z",
"structure_string": "Mg4 B16 O64\n1.0\n15.282034 0.000000 0.000000\n0.000000 7.153047 0.000000\n0.000000 1.420829 11.293693\nMg B O\n4 16 64\ndirect\n0.657994 0.577207 0.608868 Mg\n0.157994 0.422793 0.891132 Mg\n0.342006 0.422793 0.391132 Mg\n0.842006 0.577207 0.108868 Mg\n0.639595 0.282489 0.844732 B\n0.139595 0.717511 0.655268 B\n0.360405 0.717511 0.155268 B\n0.860405 0.282489 0.344732 B\n0.014076 0.131967 0.819755 B\n0.514076 0.868033 0.680245 B\n0.985924 0.868033 0.180245 B\n0.485924 0.131967 0.319755 B\n0.553731 0.201014 0.667945 B\n0.053731 0.798986 0.832055 B\n0.446269 0.798986 0.332055 B\n0.946269 0.201014 0.167945 B\n0.747386 0.546360 0.864834 B\n0.247386 0.453640 0.635166 B\n0.252614 0.453640 0.135166 B\n0.752614 0.546360 0.364834 B\n0.579891 0.760168 0.661877 O\n0.079891 0.239832 0.838123 O\n0.420109 0.239832 0.338123 O\n0.920109 0.760168 0.161876 O\n0.690512 0.434438 0.802168 O\n0.190512 0.565562 0.697832 O\n0.309488 0.565562 0.197832 O\n0.809488 0.434438 0.302168 O\n0.771670 0.713103 0.670629 O\n0.271670 0.286897 0.829371 O\n0.228330 0.286897 0.329371 O\n0.728330 0.713103 0.170629 O\n0.784506 0.085593 0.087583 O\n0.284506 0.914407 0.412417 O\n0.215494 0.914407 0.912417 O\n0.715494 0.085593 0.587583 O\n0.730526 0.530043 0.474716 O\n0.230526 0.469957 0.025284 O\n0.269474 0.469957 0.525284 O\n0.769474 0.530043 0.974716 O\n0.701628 0.015828 0.495560 O\n0.201628 0.984172 0.004440 O\n0.298372 0.984172 0.504440 O\n0.798372 0.015828 0.995560 O\n0.593189 0.173017 0.781068 O\n0.093189 0.826983 0.718932 O\n0.406811 0.826983 0.218932 O\n0.906811 0.173017 0.281068 O\n0.506881 0.542825 0.845978 O\n0.006881 0.457175 0.654022 O\n0.493119 0.457175 0.154022 O\n0.993119 0.542825 0.345978 O\n0.637350 0.235170 0.972933 O\n0.137350 0.764830 0.527067 O\n0.362650 0.764830 0.027067 O\n0.862650 0.235170 0.472933 O\n0.410087 0.916162 0.989041 O\n0.910087 0.083838 0.510959 O\n0.589913 0.083838 0.010959 O\n0.089913 0.916162 0.489041 O\n0.936089 0.193530 0.750650 O\n0.436089 0.806470 0.749350 O\n0.063911 0.806470 0.249350 O\n0.563911 0.193530 0.250650 O\n0.935299 0.397648 0.709143 O\n0.435299 0.602352 0.790857 O\n0.064701 0.602352 0.290857 O\n0.564701 0.397648 0.209143 O\n0.003108 0.940771 0.863037 O\n0.503108 0.059229 0.636963 O\n0.996892 0.059229 0.136963 O\n0.496892 0.940771 0.363037 O\n0.928376 0.368149 0.100857 O\n0.428376 0.631851 0.399143 O\n0.071624 0.631851 0.899143 O\n0.571624 0.368149 0.600857 O\n0.789398 0.700658 0.787000 O\n0.289398 0.299342 0.713000 O\n0.210602 0.299342 0.213000 O\n0.710602 0.700658 0.287000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 1.7407165015365047,
"density_atomic": 0.0680410595376436,
"volume": 1234.5486765021221,
"volume_molar": 8.850745124961291,
"formula_full": "Mg4 B16 O64",
"formula_reduced": "Mg(BO4)4",
"formula_anonymous": "AB4C16",
"energy": -518.92755416,
"energy_per_atom": -6.177708978095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.92755416,
"band_gap": 0.0464,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9979689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.803000Z",
"spacegroup": 14
},
{
"id": "mp-13322",
"created_at": "2022-09-04T14:39:22.584503Z",
"structure_string": "Li1 Ge1 Rh2\n1.0\n0.000000 2.965382 2.965382\n2.965382 0.000000 2.965382\n2.965382 2.965382 0.000000\nLi Ge Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ge\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ge",
"Rh"
],
"chemical_system": "Ge-Li-Rh",
"density": 9.086967099511025,
"density_atomic": 0.07669870910699028,
"volume": 52.15211633379945,
"volume_molar": 7.851684637350885,
"formula_full": "Li1 Ge1 Rh2",
"formula_reduced": "LiGeRh2",
"formula_anonymous": "ABC2",
"energy": -23.85785775,
"energy_per_atom": -5.9644644375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.85785775,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.238000Z",
"spacegroup": 225
},
{
"id": "mp-1179353",
"created_at": "2022-09-04T14:39:22.596615Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.348909 5.196842 0.000000\n-4.348909 5.196842 0.000000\n0.000000 2.572928 11.151357\nSr H O\n2 32 20\ndirect\n0.961729 0.975055 0.733702 Sr\n0.975055 0.961729 0.233702 Sr\n0.742738 0.627401 0.663119 H\n0.873844 0.707501 0.544651 H\n0.066799 0.409056 0.647550 H\n0.127427 0.318601 0.527165 H\n0.392876 0.945287 0.590083 H\n0.390927 0.705221 0.636243 H\n0.539629 0.090918 0.688250 H\n0.597093 0.308370 0.642977 H\n0.090918 0.539629 0.188250 H\n0.308370 0.597093 0.142977 H\n0.705221 0.390927 0.136243 H\n0.945287 0.392876 0.090083 H\n0.627401 0.742738 0.163119 H\n0.707501 0.873844 0.044651 H\n0.409056 0.066799 0.147550 H\n0.318601 0.127427 0.027165 H\n0.330998 0.415095 0.324480 H\n0.009532 0.289386 0.377646 H\n0.983168 0.537712 0.390893 H\n0.728789 0.663479 0.397789 H\n0.650611 0.286091 0.357248 H\n0.714507 0.148808 0.474759 H\n0.353656 0.717738 0.347134 H\n0.277073 0.851126 0.449017 H\n0.717738 0.353656 0.847134 H\n0.851126 0.277073 0.949017 H\n0.286091 0.650611 0.857248 H\n0.148808 0.714507 0.974759 H\n0.289386 0.009532 0.877646 H\n0.415095 0.330998 0.824480 H\n0.663479 0.728789 0.897789 H\n0.537712 0.983168 0.890893 H\n0.527311 0.516505 0.680113 O\n0.516505 0.527311 0.180113 O\n0.466184 0.470093 0.311600 O\n0.470093 0.466184 0.811600 O\n0.867041 0.694597 0.634475 O\n0.124351 0.281450 0.616412 O\n0.303765 0.842516 0.605022 O\n0.643618 0.155957 0.632135 O\n0.155957 0.643618 0.132135 O\n0.842516 0.303765 0.105022 O\n0.694597 0.867041 0.134475 O\n0.281450 0.124351 0.116412 O\n0.101844 0.385276 0.380041 O\n0.862542 0.695123 0.399913 O\n0.759992 0.178725 0.387343 O\n0.279238 0.852969 0.362035 O\n0.852969 0.279238 0.862035 O\n0.178725 0.759992 0.887343 O\n0.385276 0.101844 0.880041 O\n0.695123 0.862542 0.899913 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.7377178366769366,
"density_atomic": 0.1071312596119608,
"volume": 504.0545606911832,
"volume_molar": 5.621273176300496,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.17363881,
"energy_per_atom": -5.262474792777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.43363881,
"band_gap": 4.0623000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.671000Z",
"spacegroup": 9
},
{
"id": "mp-1245562",
"created_at": "2022-09-04T14:39:22.599149Z",
"structure_string": "Cd2 Si2 N4\n1.0\n5.363095 0.141690 -0.191060\n-2.295195 4.259543 0.000000\n-6.135799 -3.306190 4.458171\nCd Si N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.094076 0.125000 N\n0.500000 0.905924 0.625000 N\n0.311848 0.405924 0.280924 N\n0.688152 0.594076 0.969076 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Si",
"N"
],
"chemical_system": "Cd-N-Si",
"density": 5.778336817852801,
"density_atomic": 0.08260157459668656,
"volume": 96.85045399026701,
"volume_molar": 7.290588332491145,
"formula_full": "Cd2 Si2 N4",
"formula_reduced": "CdSiN2",
"formula_anonymous": "ABC2",
"energy": -51.79924615,
"energy_per_atom": -6.47490576875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.35524615,
"band_gap": 1.7916999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.949000Z",
"spacegroup": 122
},
{
"id": "mp-1042174",
"created_at": "2022-09-04T14:39:22.604216Z",
"structure_string": "Ca2 Te4 O14\n1.0\n7.464194 0.000000 0.000000\n0.000000 7.265103 0.000000\n0.000000 2.223928 7.278371\nCa Te O\n2 4 14\ndirect\n0.898327 0.706313 0.914029 Ca\n0.398327 0.293687 0.085971 Ca\n0.880348 0.166915 0.069398 Te\n0.380348 0.833085 0.930602 Te\n0.307003 0.262118 0.601794 Te\n0.807003 0.737882 0.398206 Te\n0.595266 0.614052 0.416322 O\n0.095266 0.385948 0.583678 O\n0.239531 0.615144 0.982379 O\n0.739531 0.384856 0.017621 O\n0.923779 0.751774 0.604043 O\n0.423779 0.248226 0.395957 O\n0.598585 0.774586 0.856623 O\n0.098585 0.225414 0.143377 O\n0.954535 0.712972 0.214332 O\n0.454535 0.287028 0.785668 O\n0.747809 0.017008 0.282927 O\n0.247809 0.982992 0.717073 O\n0.879875 0.046053 0.890894 O\n0.379875 0.953947 0.109106 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-O-Te",
"density": 3.4269414338223383,
"density_atomic": 0.05067235775511764,
"volume": 394.69250861886536,
"volume_molar": 11.884469219101604,
"formula_full": "Ca2 Te4 O14",
"formula_reduced": "CaTe2O7",
"formula_anonymous": "AB2C7",
"energy": -119.03597961,
"energy_per_atom": -5.9517989805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.41797961,
"band_gap": 1.9045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.193000Z",
"spacegroup": 4
},
{
"id": "mp-680713",
"created_at": "2022-09-04T14:39:22.608951Z",
"structure_string": "Ho16 B48 O96\n1.0\n7.431956 0.000000 0.000000\n0.000000 12.295831 0.000000\n0.000000 0.000000 16.006698\nHo B O\n16 48 96\ndirect\n0.250000 0.934481 0.172165 Ho\n0.750000 0.767313 0.627909 Ho\n0.750000 0.008937 0.120992 Ho\n0.250000 0.588970 0.048276 Ho\n0.750000 0.411030 0.951724 Ho\n0.250000 0.911030 0.548276 Ho\n0.250000 0.508937 0.379008 Ho\n0.750000 0.732687 0.127909 Ho\n0.750000 0.065519 0.827835 Ho\n0.250000 0.267313 0.872091 Ho\n0.750000 0.088970 0.451724 Ho\n0.750000 0.491063 0.620992 Ho\n0.250000 0.232687 0.372091 Ho\n0.250000 0.565519 0.672165 Ho\n0.750000 0.434481 0.327835 Ho\n0.250000 0.991063 0.879008 Ho\n0.568710 0.128696 0.258005 B\n0.577704 0.483064 0.152598 B\n0.422296 0.983064 0.347402 B\n0.422296 0.516936 0.847402 B\n0.423395 0.143052 0.109681 B\n0.070360 0.314611 0.217757 B\n0.929640 0.814611 0.282243 B\n0.570360 0.685389 0.782243 B\n0.439801 0.822365 0.031942 B\n0.560199 0.322365 0.468058 B\n0.060199 0.822365 0.031942 B\n0.922296 0.483064 0.152598 B\n0.923395 0.643052 0.390319 B\n0.922296 0.016936 0.652598 B\n0.939801 0.322365 0.468058 B\n0.423395 0.356948 0.609681 B\n0.926504 0.846018 0.443078 B\n0.576605 0.856948 0.890319 B\n0.577704 0.016936 0.652598 B\n0.429640 0.314611 0.217757 B\n0.068710 0.871304 0.741995 B\n0.939801 0.177635 0.968058 B\n0.568710 0.371304 0.758005 B\n0.931290 0.371304 0.758005 B\n0.070360 0.185389 0.717757 B\n0.926504 0.653982 0.943078 B\n0.576605 0.643052 0.390319 B\n0.426504 0.153982 0.556922 B\n0.073496 0.346018 0.056922 B\n0.931290 0.128696 0.258005 B\n0.426504 0.346018 0.056922 B\n0.923395 0.856948 0.890319 B\n0.076605 0.143052 0.109681 B\n0.429640 0.185389 0.717757 B\n0.929640 0.685389 0.782243 B\n0.076605 0.356948 0.609681 B\n0.573496 0.653982 0.943078 B\n0.439801 0.677635 0.531942 B\n0.573496 0.846018 0.443078 B\n0.068710 0.628696 0.241995 B\n0.431290 0.871304 0.741995 B\n0.560199 0.177635 0.968058 B\n0.431290 0.628696 0.241995 B\n0.077704 0.983064 0.347402 B\n0.060199 0.677635 0.531942 B\n0.570360 0.814611 0.282243 B\n0.077704 0.516936 0.847402 B\n0.073496 0.153982 0.556922 B\n0.565783 0.377308 0.548564 O\n0.521289 0.730353 0.223139 O\n0.750000 0.643392 0.754645 O\n0.434704 0.600766 0.781722 O\n0.565296 0.100766 0.718278 O\n0.074129 0.234546 0.629068 O\n0.065772 0.564862 0.163919 O\n0.465543 0.077091 0.185257 O\n0.934704 0.100766 0.718278 O\n0.021289 0.230353 0.276861 O\n0.021289 0.269647 0.776861 O\n0.940288 0.068579 0.569409 O\n0.934217 0.122692 0.048564 O\n0.434228 0.935138 0.663919 O\n0.750000 0.856608 0.254645 O\n0.976205 0.790500 0.521900 O\n0.065783 0.877308 0.951436 O\n0.559712 0.431421 0.069409 O\n0.425871 0.234546 0.629068 O\n0.250000 0.399007 0.048735 O\n0.034457 0.077091 0.185257 O\n0.750000 0.541568 0.158764 O\n0.523795 0.790500 0.521900 O\n0.925871 0.765454 0.370932 O\n0.250000 0.041568 0.341236 O\n0.434704 0.899234 0.281722 O\n0.565772 0.064862 0.336081 O\n0.040791 0.378215 0.403469 O\n0.425871 0.265454 0.129068 O\n0.959209 0.621785 0.596531 O\n0.934704 0.399234 0.218278 O\n0.750000 0.605240 0.422148 O\n0.750000 0.302116 0.434420 O\n0.459209 0.378215 0.403469 O\n0.040791 0.121785 0.903469 O\n0.434217 0.877308 0.951436 O\n0.250000 0.100993 0.548735 O\n0.250000 0.860571 0.775992 O\n0.023795 0.290500 0.978100 O\n0.750000 0.197884 0.934420 O\n0.925871 0.734546 0.870932 O\n0.476205 0.209500 0.478100 O\n0.459209 0.121785 0.903469 O\n0.440288 0.931421 0.430591 O\n0.559712 0.068579 0.569409 O\n0.059712 0.931421 0.430591 O\n0.934217 0.377308 0.548564 O\n0.523795 0.709500 0.021900 O\n0.250000 0.105240 0.077852 O\n0.065772 0.935138 0.663919 O\n0.574129 0.734546 0.870932 O\n0.750000 0.360571 0.724008 O\n0.440288 0.568579 0.930591 O\n0.565296 0.399234 0.218278 O\n0.565783 0.122692 0.048564 O\n0.750000 0.139429 0.224008 O\n0.965543 0.922909 0.814743 O\n0.250000 0.394760 0.577852 O\n0.250000 0.639429 0.275992 O\n0.750000 0.899007 0.451265 O\n0.250000 0.802116 0.065580 O\n0.074129 0.265454 0.129068 O\n0.534457 0.577091 0.314743 O\n0.940288 0.431421 0.069409 O\n0.750000 0.894760 0.922148 O\n0.059712 0.568579 0.930591 O\n0.978711 0.730353 0.223139 O\n0.034457 0.422909 0.685257 O\n0.434228 0.564862 0.163919 O\n0.521289 0.769647 0.723139 O\n0.565772 0.435138 0.836081 O\n0.250000 0.356608 0.245355 O\n0.965543 0.577091 0.314743 O\n0.976205 0.709500 0.021900 O\n0.023795 0.209500 0.478100 O\n0.065296 0.600766 0.781722 O\n0.250000 0.458432 0.841236 O\n0.959209 0.878215 0.096531 O\n0.750000 0.958432 0.658764 O\n0.978711 0.769647 0.723139 O\n0.934228 0.064862 0.336081 O\n0.065783 0.622692 0.451436 O\n0.540791 0.878215 0.096531 O\n0.465543 0.422909 0.685257 O\n0.934228 0.435138 0.836081 O\n0.540791 0.621785 0.596531 O\n0.250000 0.143392 0.745355 O\n0.534457 0.922909 0.814743 O\n0.250000 0.697884 0.565580 O\n0.065296 0.899234 0.281722 O\n0.478711 0.230353 0.276861 O\n0.434217 0.622692 0.451436 O\n0.750000 0.600993 0.951265 O\n0.574129 0.765454 0.370932 O\n0.476205 0.290500 0.978100 O\n0.478711 0.269647 0.776861 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 5.328522405364373,
"density_atomic": 0.10938486026304958,
"volume": 1462.7252767451614,
"volume_molar": 5.505460943605823,
"formula_full": "Ho16 B48 O96",
"formula_reduced": "Ho(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1380.79944622,
"energy_per_atom": -8.629996538875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.84744622,
"band_gap": 5.5044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.393000Z",
"spacegroup": 62
},
{
"id": "mp-669543",
"created_at": "2022-09-04T14:39:22.611178Z",
"structure_string": "Rb2 Hg2 C6 S6 N6\n1.0\n4.244646 0.000000 0.000000\n0.000000 11.348417 0.000000\n0.000000 5.032061 10.494561\nRb Hg C S N\n2 2 6 6 6\ndirect\n0.250000 0.719863 0.404584 Rb\n0.750000 0.280137 0.595416 Rb\n0.750000 0.722387 0.853914 Hg\n0.250000 0.277613 0.146086 Hg\n0.750000 0.801003 0.089386 C\n0.750000 0.037374 0.360152 C\n0.250000 0.473077 0.275944 C\n0.250000 0.962626 0.639848 C\n0.750000 0.526923 0.724056 C\n0.250000 0.198997 0.910614 C\n0.750000 0.195229 0.324018 S\n0.250000 0.509738 0.121792 S\n0.250000 0.106205 0.066653 S\n0.750000 0.490262 0.878208 S\n0.250000 0.804771 0.675982 S\n0.750000 0.893795 0.933347 S\n0.250000 0.075709 0.613059 N\n0.750000 0.551462 0.614594 N\n0.750000 0.743262 0.201464 N\n0.750000 0.924291 0.386941 N\n0.250000 0.256738 0.798536 N\n0.250000 0.448538 0.385406 N\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Rb",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-N-Rb-S",
"density": 3.024013650989726,
"density_atomic": 0.04351927408997618,
"volume": 505.5231379667537,
"volume_molar": 13.837870428512232,
"formula_full": "Rb2 Hg2 C6 S6 N6",
"formula_reduced": "RbHgC3(SN)3",
"formula_anonymous": "ABC3D3E3",
"energy": -137.64703119,
"energy_per_atom": -6.256683235909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.46303119,
"band_gap": 1.9419,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.769000Z",
"spacegroup": 11
},
{
"id": "mp-21377",
"created_at": "2022-09-04T14:39:22.614306Z",
"structure_string": "Sm1\n1.0\n0.000000 2.577848 2.577848\n2.577848 0.000000 2.577848\n2.577848 2.577848 0.000000\nSm\n1\ndirect\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Sm"
],
"chemical_system": "Sm",
"density": 7.287515653525418,
"density_atomic": 0.02918757985594551,
"volume": 34.26114823275764,
"volume_molar": 20.632545725689173,
"formula_full": "Sm1",
"formula_reduced": "Sm",
"formula_anonymous": "A",
"energy": -4.70806701,
"energy_per_atom": -4.70806701,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.70806701,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.877000Z",
"spacegroup": 225
},
{
"id": "mp-1009734",
"created_at": "2022-09-04T14:39:23.132184Z",
"structure_string": "Rh1 N1\n1.0\n0.000000 2.310869 2.310869\n2.310869 0.000000 2.310869\n2.310869 2.310869 0.000000\nRh N\n1 1\ndirect\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rh",
"N"
],
"chemical_system": "N-Rh",
"density": 7.865982120052272,
"density_atomic": 0.08103525818343693,
"volume": 24.680614893243924,
"volume_molar": 7.431506846523365,
"formula_full": "Rh1 N1",
"formula_reduced": "RhN",
"formula_anonymous": "AB",
"energy": -15.03139511,
"energy_per_atom": -7.515697555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.67039511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.44e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.141000Z",
"spacegroup": 216
}
]
}