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_gap_direct&page=117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=115",
"results": [
{
"id": "mp-23481",
"created_at": "2022-09-04T14:40:00.557753Z",
"structure_string": "Cs12 Cu8 I20\n1.0\n10.419579 0.000000 0.000000\n0.000000 11.839414 0.000000\n0.000000 0.000000 14.592535\nCs Cu I\n12 8 20\ndirect\n0.552638 0.987314 0.823878 Cs\n0.052638 0.512686 0.676122 Cs\n0.447362 0.487314 0.176122 Cs\n0.947362 0.012686 0.323878 Cs\n0.447362 0.012686 0.176122 Cs\n0.947362 0.487314 0.323878 Cs\n0.552638 0.512686 0.823878 Cs\n0.052638 0.987314 0.676122 Cs\n0.906625 0.750000 0.048417 Cs\n0.406625 0.750000 0.451583 Cs\n0.093375 0.250000 0.951583 Cs\n0.593375 0.250000 0.548417 Cs\n0.740716 0.250000 0.126695 Cu\n0.286811 0.750000 0.044185 Cu\n0.786811 0.750000 0.455815 Cu\n0.713189 0.250000 0.955815 Cu\n0.213189 0.250000 0.544185 Cu\n0.259284 0.750000 0.873305 Cu\n0.759284 0.750000 0.626695 Cu\n0.240716 0.250000 0.373305 Cu\n0.338941 0.750000 0.709536 I\n0.838941 0.750000 0.790464 I\n0.661059 0.250000 0.290464 I\n0.161059 0.250000 0.209536 I\n0.967199 0.250000 0.513038 I\n0.203353 0.750000 0.210690 I\n0.467199 0.250000 0.986962 I\n0.032801 0.750000 0.486962 I\n0.532801 0.750000 0.013038 I\n0.296647 0.250000 0.710690 I\n0.796647 0.250000 0.789310 I\n0.703353 0.750000 0.289310 I\n0.691899 0.562583 0.550664 I\n0.191899 0.937417 0.949336 I\n0.308101 0.062583 0.449336 I\n0.808101 0.437417 0.050664 I\n0.308101 0.437417 0.449336 I\n0.808101 0.062583 0.050664 I\n0.691899 0.937417 0.550664 I\n0.191899 0.562583 0.949336 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"Cu",
"I"
],
"chemical_system": "Cs-Cu-I",
"density": 4.281340323505602,
"density_atomic": 0.0222202463072547,
"volume": 1800.1600633445894,
"volume_molar": 27.102043229979085,
"formula_full": "Cs12 Cu8 I20",
"formula_reduced": "Cs3Cu2I5",
"formula_anonymous": "A2B3C5",
"energy": -122.15776858,
"energy_per_atom": -3.0539442145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.57776858,
"band_gap": 2.4429,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0294246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.221000Z",
"spacegroup": 62
},
{
"id": "mp-1111634",
"created_at": "2022-09-04T14:40:02.822713Z",
"structure_string": "Rb2 In1 Ag1 Cl6\n1.0\n0.000000 5.282861 5.282861\n5.282861 0.000000 5.282861\n5.282861 5.282861 0.000000\nRb In Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.757979 0.242021 0.242021 Cl\n0.242021 0.242021 0.757979 Cl\n0.242021 0.757979 0.757979 Cl\n0.242021 0.757979 0.242021 Cl\n0.757979 0.242021 0.757979 Cl\n0.757979 0.757979 0.242021 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-In-Rb",
"density": 3.4145040035012793,
"density_atomic": 0.03391270660737468,
"volume": 294.8747239722056,
"volume_molar": 17.757770943267683,
"formula_full": "Rb2 In1 Ag1 Cl6",
"formula_reduced": "Rb2InAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.761866049999995,
"energy_per_atom": -3.5761866049999993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.07786605,
"band_gap": 1.293,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.838000Z",
"spacegroup": 225
},
{
"id": "mp-1233530",
"created_at": "2022-09-04T14:39:49.463973Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.262485 0.137013 2.903945\n-0.096009 0.094476 -7.265027\n0.389893 -14.729705 0.176659\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.117708 0.446059 0.426607 Sm\n0.865803 0.547108 0.962034 Sm\n0.959665 0.347948 0.651848 Mg\n0.600431 0.787727 0.273320 Mo\n0.391967 0.203188 0.769323 Mo\n0.479465 0.746607 0.038269 I\n0.511160 0.258060 0.527953 I\n0.735609 0.286183 0.194230 I\n0.304136 0.733767 0.676128 I\n0.159312 0.948541 0.317742 I\n0.830566 0.037737 0.825126 I\n0.791406 0.883778 0.542449 I\n0.197909 0.122549 0.057311 I\n0.374612 0.696891 0.152312 O\n0.645638 0.298548 0.647530 O\n0.231839 0.635919 0.968656 O\n0.748613 0.363206 0.464941 O\n0.549157 0.526019 0.026058 O\n0.447349 0.479888 0.527833 O\n0.745821 0.033957 0.180414 O\n0.254436 0.965947 0.665237 O\n0.893386 0.394986 0.097254 O\n0.120019 0.590066 0.577932 O\n0.940117 0.384095 0.285628 O\n0.093914 0.597859 0.752706 O\n0.438746 0.990649 0.296788 O\n0.543367 0.995623 0.791169 O\n0.243449 0.185075 0.387569 O\n0.753702 0.799321 0.878307 O\n0.117181 0.773311 0.410019 O\n0.872168 0.215401 0.920973 O\n0.537313 0.907207 0.530069 O\n0.440759 0.080927 0.042485 O\n0.784383 0.844748 0.664009 O\n0.226152 0.174123 0.179042 O\n0.973067 0.157770 0.548937 O\n0.994732 0.861757 0.046265 O\n0.801681 0.933889 0.361564 O\n0.201928 0.083634 0.851873 O\n0.405253 0.604869 0.336638 O\n0.607684 0.391954 0.832703 O\n0.738553 0.656448 0.223378 O\n0.246513 0.322957 0.708868 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Sm",
"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.959720913994724,
"density_atomic": 0.06382960013049584,
"volume": 673.6686413840764,
"volume_molar": 9.434714846541558,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -257.66272542,
"energy_per_atom": -5.99215640511628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.64872542,
"band_gap": 2.7782,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.207000Z",
"spacegroup": 1
},
{
"id": "mp-1114123",
"created_at": "2022-09-04T14:40:00.358748Z",
"structure_string": "K1 Rb2 La1 Cl6\n1.0\n0.000000 5.774563 5.774563\n5.774563 0.000000 5.774563\n5.774563 5.774563 0.000000\nK Rb La Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.760284 0.239716 0.239716 Cl\n0.239716 0.239716 0.760284 Cl\n0.239716 0.760284 0.760284 Cl\n0.239716 0.760284 0.239716 Cl\n0.760284 0.239716 0.760284 Cl\n0.760284 0.760284 0.239716 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"La",
"Cl"
],
"chemical_system": "Cl-K-La-Rb",
"density": 2.421771658022996,
"density_atomic": 0.02596645321013605,
"volume": 385.11228002815886,
"volume_molar": 23.19200358734109,
"formula_full": "K1 Rb2 La1 Cl6",
"formula_reduced": "KRb2LaCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.84217045,
"energy_per_atom": -4.384217045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.15817045,
"band_gap": 4.7565,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.483000Z",
"spacegroup": 225
},
{
"id": "mp-1101362",
"created_at": "2022-09-04T14:40:02.273790Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n7.352526 4.306715 0.000000\n-7.352526 4.306715 0.000000\n0.000000 0.944343 11.832717\nSr Ca I\n2 4 12\ndirect\n0.019010 0.980990 0.750000 Sr\n0.980990 0.019010 0.250000 Sr\n0.414921 0.707626 0.434517 Ca\n0.292374 0.585079 0.065483 Ca\n0.707626 0.414921 0.934517 Ca\n0.585079 0.292374 0.565483 Ca\n0.596236 0.707538 0.871286 I\n0.439163 0.081405 0.804881 I\n0.243743 0.972059 0.462719 I\n0.027941 0.756257 0.037281 I\n0.918595 0.560837 0.695119 I\n0.292462 0.403764 0.628714 I\n0.707538 0.596236 0.371286 I\n0.081405 0.439163 0.304881 I\n0.972059 0.243743 0.962719 I\n0.756257 0.027941 0.537281 I\n0.560837 0.918595 0.195119 I\n0.403764 0.292462 0.128714 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.118057790718037,
"density_atomic": 0.02402012868824478,
"volume": 749.371505607671,
"volume_molar": 25.07122604612513,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -62.96161046,
"energy_per_atom": -3.497867247777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.41361046,
"band_gap": 3.5691,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.929000Z",
"spacegroup": 15
},
{
"id": "mp-639705",
"created_at": "2022-09-04T14:40:05.670390Z",
"structure_string": "Si10 O20\n1.0\n-6.957686 6.957686 3.244608\n6.957686 -6.957686 3.244608\n6.957686 6.957686 -3.244608\nSi O\n10 20\ndirect\n0.119888 0.985279 0.865391 Si\n0.504497 0.869888 0.634609 Si\n0.235279 0.869888 0.365391 Si\n0.130112 0.764721 0.634609 Si\n0.130112 0.495503 0.365391 Si\n0.119888 0.254497 0.134609 Si\n0.745503 0.880112 0.865391 Si\n0.014721 0.880112 0.134609 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.125000 0.875000 0.750000 O\n0.625000 0.875000 0.750000 O\n0.125000 0.875000 0.250000 O\n0.125000 0.375000 0.250000 O\n0.095999 0.904001 0.000000 O\n0.345999 0.845999 0.691998 O\n0.154001 0.654001 0.308002 O\n0.904001 0.095999 0.000000 O\n0.154001 0.845999 0.500000 O\n0.904001 0.904001 0.808002 O\n0.095999 0.095999 0.191998 O\n0.345999 0.654001 0.500000 O\n0.356665 0.260740 0.904075 O\n0.702590 0.106665 0.595925 O\n0.510740 0.106665 0.404075 O\n0.893335 0.489260 0.595925 O\n0.893335 0.297410 0.404075 O\n0.356665 0.452590 0.095925 O\n0.547410 0.643335 0.904075 O\n0.739260 0.643335 0.095925 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.588028261127746,
"density_atomic": 0.04774956048089536,
"volume": 628.2780343497199,
"volume_molar": 12.611929197567092,
"formula_full": "Si10 O20",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -250.46625177000004,
"energy_per_atom": -8.348875059000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.72625177,
"band_gap": 5.4988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.952000Z",
"spacegroup": 141
},
{
"id": "mp-676",
"created_at": "2022-09-04T14:40:04.572076Z",
"structure_string": "Ca2 N12\n1.0\n0.000000 5.569997 5.766863\n2.992967 0.000000 5.766863\n2.992967 5.569997 0.000000\nCa N\n2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.786996 0.962625 0.845759 N\n0.404620 0.845759 0.962625 N\n0.623628 0.623628 0.876372 N\n0.876372 0.876372 0.623628 N\n0.626372 0.626372 0.373628 N\n0.373628 0.373628 0.626372 N\n0.287375 0.463004 0.845380 N\n0.404241 0.845380 0.463004 N\n0.845380 0.404241 0.287375 N\n0.463004 0.287375 0.404241 N\n0.962625 0.786996 0.404620 N\n0.845759 0.404620 0.786996 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Ca",
"N"
],
"chemical_system": "Ca-N",
"density": 2.1438186377455075,
"density_atomic": 0.07281175785189853,
"volume": 192.2766379089,
"volume_molar": 8.270835559621057,
"formula_full": "Ca2 N12",
"formula_reduced": "CaN6",
"formula_anonymous": "AB6",
"energy": -110.52860226,
"energy_per_atom": -7.894900161428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.19660226,
"band_gap": 3.4205,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.851000Z",
"spacegroup": 70
},
{
"id": "mp-1196387",
"created_at": "2022-09-04T14:39:49.539724Z",
"structure_string": "W24 I64\n1.0\n14.462604 0.000000 0.000000\n0.000000 15.888361 0.000000\n0.000000 4.200626 16.170577\nW I\n24 64\ndirect\n0.776316 0.633483 0.095733 W\n0.276316 0.366517 0.404267 W\n0.223684 0.366517 0.904267 W\n0.723684 0.633483 0.595733 W\n0.643125 0.539645 0.156034 W\n0.143125 0.460355 0.343966 W\n0.356875 0.460355 0.843966 W\n0.856875 0.539645 0.656034 W\n0.624142 0.698681 0.118861 W\n0.124142 0.301319 0.381139 W\n0.375858 0.301319 0.881139 W\n0.875858 0.698681 0.618861 W\n0.664965 0.207444 0.284651 W\n0.164965 0.792556 0.215349 W\n0.335035 0.792556 0.715349 W\n0.835035 0.207444 0.784651 W\n0.670292 0.045890 0.328174 W\n0.170292 0.954110 0.171826 W\n0.329708 0.954110 0.671826 W\n0.829708 0.045890 0.828174 W\n0.808211 0.135374 0.342251 W\n0.308211 0.864626 0.157749 W\n0.191789 0.864626 0.657749 W\n0.691789 0.135374 0.842251 W\n0.806850 0.509325 0.245638 I\n0.306850 0.490675 0.254362 I\n0.193150 0.490675 0.754362 I\n0.693150 0.509325 0.745638 I\n0.573122 0.611490 0.279479 I\n0.073122 0.388510 0.220521 I\n0.426878 0.388510 0.720521 I\n0.926878 0.611490 0.779479 I\n0.779689 0.761081 0.184567 I\n0.279689 0.238919 0.315433 I\n0.220311 0.238919 0.815433 I\n0.720311 0.761081 0.684567 I\n0.729390 0.501193 0.019397 I\n0.229390 0.498807 0.480603 I\n0.270610 0.498807 0.980603 I\n0.770610 0.501193 0.519397 I\n0.493168 0.605847 0.054035 I\n0.993168 0.394153 0.445965 I\n0.506832 0.394153 0.945965 I\n0.006832 0.605847 0.554035 I\n0.700459 0.753846 0.961019 I\n0.200459 0.246154 0.538981 I\n0.299541 0.246154 0.038981 I\n0.799541 0.753846 0.461019 I\n0.958399 0.642859 0.041054 I\n0.458399 0.357141 0.458946 I\n0.041601 0.357141 0.958946 I\n0.541601 0.642859 0.541054 I\n0.558848 0.366683 0.212858 I\n0.058848 0.633317 0.287142 I\n0.441152 0.633317 0.787142 I\n0.941152 0.366683 0.712858 I\n0.503077 0.855740 0.101491 I\n0.003077 0.144260 0.398509 I\n0.496923 0.144260 0.898509 I\n0.996923 0.855740 0.601491 I\n0.526928 0.125738 0.393899 I\n0.026928 0.874262 0.106101 I\n0.473072 0.874262 0.606101 I\n0.973072 0.125738 0.893899 I\n0.754646 0.009515 0.483492 I\n0.254646 0.990485 0.016508 I\n0.245354 0.990485 0.516508 I\n0.745354 0.009515 0.983492 I\n0.740857 0.261969 0.416541 I\n0.240857 0.738031 0.083459 I\n0.259143 0.738031 0.583459 I\n0.759143 0.261969 0.916541 I\n0.604789 0.121916 0.167584 I\n0.104789 0.878084 0.332416 I\n0.395211 0.878084 0.832416 I\n0.895211 0.121916 0.667584 I\n0.837150 0.005459 0.260305 I\n0.337150 0.994541 0.239695 I\n0.162850 0.994541 0.739695 I\n0.662850 0.005459 0.760305 I\n0.825001 0.256194 0.190239 I\n0.325001 0.743806 0.309761 I\n0.174999 0.743806 0.809761 I\n0.674999 0.256194 0.690239 I\n0.583813 0.885362 0.345487 I\n0.083813 0.114638 0.154513 I\n0.416187 0.114638 0.654513 I\n0.916187 0.885362 0.845487 I\n",
"nsites": 88,
"nelements": 2,
"elements": [
"W",
"I"
],
"chemical_system": "I-W",
"density": 5.601305677879843,
"density_atomic": 0.023682718975930432,
"volume": 3715.7895632438763,
"volume_molar": 25.428417936810845,
"formula_full": "W24 I64",
"formula_reduced": "W3I8",
"formula_anonymous": "A3B8",
"energy": -443.12578853,
"energy_per_atom": -5.035520324204546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.86978853,
"band_gap": 1.064,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0226043,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.166000Z",
"spacegroup": 14
},
{
"id": "mp-1114124",
"created_at": "2022-09-04T14:40:06.598946Z",
"structure_string": "K1 Rb2 As1 Br6\n1.0\n0.000000 5.800749 5.800749\n5.800749 0.000000 5.800749\n5.800749 5.800749 0.000000\nK Rb As Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 As\n0.770435 0.229565 0.229565 Br\n0.229565 0.229565 0.770435 Br\n0.229565 0.770435 0.770435 Br\n0.229565 0.770435 0.229565 Br\n0.770435 0.229565 0.770435 Br\n0.770435 0.770435 0.229565 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"As",
"Br"
],
"chemical_system": "As-Br-K-Rb",
"density": 3.2514412518765763,
"density_atomic": 0.02561638152048558,
"volume": 390.37519768367514,
"volume_molar": 23.50894389663918,
"formula_full": "K1 Rb2 As1 Br6",
"formula_reduced": "KRb2AsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.8943967,
"energy_per_atom": -3.28943967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.6903967,
"band_gap": 3.0145,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.039000Z",
"spacegroup": 225
},
{
"id": "mp-560008",
"created_at": "2022-09-04T14:40:09.060469Z",
"structure_string": "P2 N2 F4\n1.0\n2.793489 -4.502988 0.000000\n2.793489 4.502988 0.000000\n0.000000 0.000000 4.989135\nP N F\n2 2 4\ndirect\n0.866844 0.866844 0.504698 P\n0.133156 0.133156 0.004698 P\n0.911857 0.911857 0.195375 N\n0.088143 0.088143 0.695375 N\n0.174678 0.438121 0.069464 F\n0.825322 0.561879 0.569464 F\n0.438121 0.174678 0.069464 F\n0.561879 0.825322 0.569464 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"P",
"N",
"F"
],
"chemical_system": "F-N-P",
"density": 2.1955089938164303,
"density_atomic": 0.06373631940468956,
"volume": 125.5171317503373,
"volume_molar": 9.448522939899956,
"formula_full": "P2 N2 F4",
"formula_reduced": "PNF2",
"formula_anonymous": "ABC2",
"energy": -51.61349632,
"energy_per_atom": -6.45168704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.04349632,
"band_gap": 5.6175,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.323000Z",
"spacegroup": 36
},
{
"id": "mp-770711",
"created_at": "2022-09-04T14:40:07.531589Z",
"structure_string": "Ge4 W4 O16\n1.0\n5.055129 0.000000 0.000000\n0.000000 5.584921 0.000000\n0.000000 0.000000 11.703427\nGe W O\n4 4 16\ndirect\n0.170431 0.250000 0.000000 Ge\n0.329569 0.250000 0.500000 Ge\n0.829569 0.750000 0.000000 Ge\n0.670431 0.750000 0.500000 Ge\n0.750000 0.141127 0.250000 W\n0.750000 0.358873 0.750000 W\n0.250000 0.641127 0.250000 W\n0.250000 0.858873 0.750000 W\n0.899864 0.101085 0.098504 O\n0.600136 0.101085 0.401496 O\n0.499069 0.129635 0.796202 O\n0.000931 0.129635 0.703798 O\n0.499069 0.370365 0.203798 O\n0.000931 0.370365 0.296202 O\n0.600136 0.398915 0.598504 O\n0.899864 0.398915 0.901496 O\n0.100136 0.601085 0.098504 O\n0.399864 0.601085 0.401496 O\n0.999069 0.629635 0.703798 O\n0.500931 0.629635 0.796202 O\n0.500931 0.870365 0.203798 O\n0.999069 0.870365 0.296202 O\n0.399864 0.898915 0.598504 O\n0.100136 0.898915 0.901496 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ge",
"W",
"O"
],
"chemical_system": "Ge-O-W",
"density": 6.4423518599171485,
"density_atomic": 0.0726354972814503,
"volume": 330.4169572489336,
"volume_molar": 8.29090594184992,
"formula_full": "Ge4 W4 O16",
"formula_reduced": "GeWO4",
"formula_anonymous": "ABC4",
"energy": -196.40191129,
"energy_per_atom": -8.183412970416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.65791129,
"band_gap": 1.0688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.273000Z",
"spacegroup": 52
},
{
"id": "mp-1203240",
"created_at": "2022-09-04T14:40:09.093541Z",
"structure_string": "K4 Sm4 H8 S8 O36\n1.0\n8.552889 0.000000 0.000000\n0.000000 10.129935 0.000000\n0.000000 5.006548 9.183733\nK Sm H S O\n4 4 8 8 36\ndirect\n0.815003 0.213905 0.307598 K\n0.315003 0.786095 0.192402 K\n0.184997 0.786095 0.692402 K\n0.684997 0.213905 0.807598 K\n0.846691 0.738908 0.032262 Sm\n0.346691 0.261092 0.467738 Sm\n0.153309 0.261092 0.967738 Sm\n0.653309 0.738908 0.532262 Sm\n0.514261 0.714173 0.946893 H\n0.014261 0.285827 0.553107 H\n0.485739 0.285827 0.053107 H\n0.985739 0.714173 0.446893 H\n0.519408 0.592111 0.110926 H\n0.019408 0.407889 0.389074 H\n0.480592 0.407889 0.889074 H\n0.980592 0.592111 0.610926 H\n0.186852 0.484638 0.110068 S\n0.686852 0.515362 0.389932 S\n0.813148 0.515362 0.889932 S\n0.313148 0.484638 0.610068 S\n0.867711 0.949664 0.177638 S\n0.367711 0.050336 0.322362 S\n0.132289 0.050336 0.822362 S\n0.632289 0.949664 0.677638 S\n0.314889 0.458584 0.217261 O\n0.814889 0.541416 0.282739 O\n0.685111 0.541416 0.782739 O\n0.185111 0.458584 0.717261 O\n0.079166 0.596324 0.117060 O\n0.579166 0.403676 0.382940 O\n0.920834 0.403676 0.882940 O\n0.420834 0.596324 0.617060 O\n0.103393 0.339470 0.152574 O\n0.603393 0.660530 0.347426 O\n0.896607 0.660530 0.847426 O\n0.396607 0.339470 0.652574 O\n0.251742 0.538004 0.962258 O\n0.751742 0.461996 0.537742 O\n0.748258 0.461996 0.037742 O\n0.248258 0.538004 0.462258 O\n0.786778 0.928934 0.311469 O\n0.286778 0.071066 0.188531 O\n0.213222 0.071066 0.688531 O\n0.713222 0.928934 0.811469 O\n0.946404 0.098705 0.112333 O\n0.446404 0.901295 0.387667 O\n0.053596 0.901295 0.887667 O\n0.553596 0.098705 0.612333 O\n0.753786 0.945829 0.070392 O\n0.253786 0.054171 0.429608 O\n0.246214 0.054171 0.929608 O\n0.746214 0.945829 0.570392 O\n0.981255 0.824713 0.211333 O\n0.481255 0.175287 0.288667 O\n0.018745 0.175287 0.788667 O\n0.518745 0.824713 0.711333 O\n0.553912 0.694763 0.042332 O\n0.053912 0.305237 0.457668 O\n0.446088 0.305237 0.957668 O\n0.946088 0.694763 0.542332 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"Sm",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-Sm",
"density": 3.335757714402913,
"density_atomic": 0.07540714652957277,
"volume": 795.6805523262908,
"volume_molar": 7.986167143505782,
"formula_full": "K4 Sm4 H8 S8 O36",
"formula_reduced": "KSmH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -399.04611582,
"energy_per_atom": -6.650768597,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.31411582,
"band_gap": 5.5172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.933000Z",
"spacegroup": 14
}
]
}