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=67",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=65",
"results": [
{
"id": "mp-1095944",
"created_at": "2022-09-04T14:46:41.574147Z",
"structure_string": "Ta2 Cr1 W1\n1.0\n-4.925489 5.467717 7.748035\n4.925489 -5.467717 7.748035\n4.925489 5.467717 -7.748035\nTa Cr W\n2 1 1\ndirect\n0.000000 0.265428 0.265428 Ta\n0.000000 0.734572 0.734572 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"W"
],
"chemical_system": "Cr-Ta-W",
"density": 1.1891826263090137,
"density_atomic": 0.004792399834570769,
"volume": 834.6548990226855,
"volume_molar": 125.66023219845499,
"formula_full": "Ta2 Cr1 W1",
"formula_reduced": "Ta2CrW",
"formula_anonymous": "ABC2",
"energy": -26.84947369,
"energy_per_atom": -6.7123684225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.84947369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9980217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.525000Z",
"spacegroup": 71
},
{
"id": "mp-1205884",
"created_at": "2022-09-04T14:46:41.590020Z",
"structure_string": "Pr3 Ga2 Ni4\n1.0\n0.000000 -4.101037 0.000000\n-4.915600 2.050519 0.779092\n-0.008856 0.000000 -8.084003\nPr Ga Ni\n3 2 4\ndirect\n0.623085 0.246170 0.879558 Pr\n0.376915 0.753830 0.120442 Pr\n0.000000 0.000000 0.500000 Pr\n0.322459 0.644918 0.715010 Ga\n0.677541 0.355082 0.284990 Ga\n0.915347 0.830694 0.862405 Ni\n0.084653 0.169306 0.137595 Ni\n0.738792 0.477584 0.586090 Ni\n0.261208 0.522416 0.413910 Ni\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Pr",
"density": 8.11902771079791,
"density_atomic": 0.05521669655246299,
"volume": 162.9941767966658,
"volume_molar": 10.906376396998303,
"formula_full": "Pr3 Ga2 Ni4",
"formula_reduced": "Pr3(GaNi2)2",
"formula_anonymous": "A2B3C4",
"energy": -47.49640296,
"energy_per_atom": -5.277378106666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.49640296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.503000Z",
"spacegroup": 12
},
{
"id": "mp-1232364",
"created_at": "2022-09-04T14:46:41.600615Z",
"structure_string": "La8 Mg4 S16\n1.0\n8.382696 0.000000 0.000000\n0.000000 7.165182 0.000000\n0.000000 0.000000 11.908744\nLa Mg S\n8 4 16\ndirect\n0.022977 0.750000 0.314747 La\n0.977023 0.250000 0.685253 La\n0.477023 0.250000 0.814747 La\n0.522977 0.750000 0.185253 La\n0.094948 0.250000 0.041234 La\n0.905052 0.750000 0.958766 La\n0.405052 0.750000 0.541234 La\n0.594948 0.250000 0.458766 La\n0.196191 0.250000 0.418270 Mg\n0.803809 0.750000 0.581730 Mg\n0.303809 0.750000 0.918270 Mg\n0.696191 0.250000 0.081730 Mg\n0.149418 0.491564 0.847558 S\n0.850582 0.508436 0.152442 S\n0.350582 0.508436 0.347558 S\n0.649418 0.491564 0.652442 S\n0.649418 0.008436 0.652442 S\n0.350582 0.991564 0.347558 S\n0.850582 0.991564 0.152442 S\n0.149418 0.008436 0.847558 S\n0.919867 0.250000 0.442473 S\n0.080133 0.750000 0.557527 S\n0.580133 0.750000 0.942473 S\n0.419867 0.250000 0.057527 S\n0.196303 0.750000 0.106900 S\n0.803697 0.250000 0.893100 S\n0.303697 0.250000 0.606900 S\n0.696303 0.750000 0.393100 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 3.9965032525523507,
"density_atomic": 0.03914543550015763,
"volume": 715.2813512545351,
"volume_molar": 15.384017786635049,
"formula_full": "La8 Mg4 S16",
"formula_reduced": "La2MgS4",
"formula_anonymous": "AB2C4",
"energy": -170.58061777,
"energy_per_atom": -6.092164920357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.53261777,
"band_gap": 1.9643999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.921000Z",
"spacegroup": 62
},
{
"id": "mp-1227125",
"created_at": "2022-09-04T14:46:41.822482Z",
"structure_string": "Ca7 Ni1 Ir2 O12\n1.0\n4.668915 2.695844 3.719977\n-4.672618 2.700186 3.721480\n0.001908 -5.392460 3.718142\nCa Ni Ir O\n7 1 2 12\ndirect\n0.605893 0.894015 0.249862 Ca\n0.894005 0.250382 0.605881 Ca\n0.250039 0.605592 0.894282 Ca\n0.113892 0.749595 0.386091 Ca\n0.749936 0.386424 0.113695 Ca\n0.386269 0.114055 0.750162 Ca\n0.749843 0.749774 0.750108 Ca\n0.250210 0.250044 0.250070 Ni\n0.498178 0.498299 0.498162 Ir\n0.001803 0.001798 0.001662 Ir\n0.539406 0.201990 0.415905 O\n0.201749 0.416119 0.539382 O\n0.416046 0.539307 0.201766 O\n0.055893 0.927052 0.704346 O\n0.926933 0.703916 0.055969 O\n0.704125 0.055842 0.926970 O\n0.444059 0.795979 0.573124 O\n0.796093 0.573029 0.444185 O\n0.573059 0.444080 0.796089 O\n0.960617 0.083892 0.297712 O\n0.083940 0.298206 0.960683 O\n0.298012 0.960613 0.083893 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Ni-O",
"density": 5.408376575475377,
"density_atomic": 0.07825341928104473,
"volume": 281.1378748957625,
"volume_molar": 7.695690252679781,
"formula_full": "Ca7 Ni1 Ir2 O12",
"formula_reduced": "Ca7Ni(IrO6)2",
"formula_anonymous": "AB2C7D12",
"energy": -152.48325849,
"energy_per_atom": -6.931057204090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.69825849,
"band_gap": 0.0866000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0152864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.271000Z",
"spacegroup": 155
},
{
"id": "mp-1219576",
"created_at": "2022-09-04T14:46:41.822321Z",
"structure_string": "Rb2 Nb2 Te2 O12\n1.0\n-3.657956 3.720768 5.226240\n3.657956 -3.720768 5.226240\n3.657956 3.720768 -5.226240\nRb Nb Te O\n2 2 2 12\ndirect\n0.624565 0.874565 0.750000 Rb\n0.375435 0.125435 0.250000 Rb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.072320 0.822320 0.250000 O\n0.686557 0.436557 0.250000 O\n0.064754 0.823923 0.633030 O\n0.690893 0.431724 0.866970 O\n0.690893 0.823923 0.259170 O\n0.064754 0.431724 0.240830 O\n0.927680 0.177680 0.750000 O\n0.313443 0.563443 0.750000 O\n0.935246 0.176077 0.366970 O\n0.309107 0.568276 0.133030 O\n0.309107 0.176077 0.740830 O\n0.935246 0.568276 0.759170 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Nb",
"Te",
"O"
],
"chemical_system": "Nb-O-Rb-Te",
"density": 4.691945426510151,
"density_atomic": 0.06326333689844216,
"volume": 284.52498528327305,
"volume_molar": 9.519163950626659,
"formula_full": "Rb2 Nb2 Te2 O12",
"formula_reduced": "RbNbTeO6",
"formula_anonymous": "ABCD6",
"energy": -129.01246448,
"energy_per_atom": -7.167359137777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.76846448,
"band_gap": 2.2745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.580000Z",
"spacegroup": 74
},
{
"id": "mp-1246858",
"created_at": "2022-09-04T14:46:41.841309Z",
"structure_string": "Ni4 Ge8 N8\n1.0\n6.720475 0.000000 0.000000\n0.000000 3.069566 0.000000\n0.000000 0.000000 12.025863\nNi Ge N\n4 8 8\ndirect\n0.778407 0.250000 0.373188 Ni\n0.278407 0.250000 0.126812 Ni\n0.221593 0.750000 0.626812 Ni\n0.721593 0.750000 0.873188 Ni\n0.631488 0.250000 0.095045 Ge\n0.131488 0.250000 0.404955 Ge\n0.368512 0.750000 0.904955 Ge\n0.868512 0.750000 0.595045 Ge\n0.014066 0.250000 0.849081 Ge\n0.514066 0.250000 0.650919 Ge\n0.985934 0.750000 0.150919 Ge\n0.485934 0.750000 0.349081 Ge\n0.727132 0.250000 0.532314 N\n0.227132 0.250000 0.967686 N\n0.272868 0.750000 0.467686 N\n0.772868 0.750000 0.032314 N\n0.832879 0.250000 0.217375 N\n0.332879 0.250000 0.282625 N\n0.167121 0.750000 0.782625 N\n0.667121 0.750000 0.717375 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ni",
"Ge",
"N"
],
"chemical_system": "Ge-N-Ni",
"density": 6.211252227307749,
"density_atomic": 0.080618886983305,
"volume": 248.08082508186587,
"volume_molar": 7.469888242499674,
"formula_full": "Ni4 Ge8 N8",
"formula_reduced": "Ni(GeN)2",
"formula_anonymous": "AB2C2",
"energy": -126.16466702,
"energy_per_atom": -6.308233351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.27666702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.203000Z",
"spacegroup": 62
},
{
"id": "mp-763517",
"created_at": "2022-09-04T14:46:42.013873Z",
"structure_string": "Li4 Ti3 Co3 Ni2 O16\n1.0\n2.905953 4.978558 0.000000\n-2.905953 4.978558 0.000000\n0.000000 0.032076 9.645031\nLi Ti Co Ni O\n4 3 3 2 16\ndirect\n0.326066 0.326066 0.890231 Li\n0.013864 0.013864 0.996008 Li\n0.010912 0.010912 0.499173 Li\n0.659111 0.659111 0.396813 Li\n0.166107 0.659073 0.215261 Ti\n0.659073 0.166107 0.215261 Ti\n0.827741 0.827741 0.714606 Ti\n0.169232 0.169232 0.212967 Co\n0.336279 0.829357 0.713679 Co\n0.829357 0.336279 0.713679 Co\n0.334929 0.334929 0.491406 Ni\n0.667306 0.667306 0.986696 Ni\n0.164166 0.683324 0.605892 O\n0.480080 0.480080 0.332145 O\n0.334574 0.334574 0.100411 O\n0.003957 0.003957 0.313808 O\n0.003107 0.003107 0.811398 O\n0.683324 0.164166 0.605892 O\n0.030923 0.473513 0.332782 O\n0.473513 0.030923 0.332782 O\n0.840961 0.840961 0.101851 O\n0.161203 0.161203 0.616075 O\n0.508923 0.961404 0.832267 O\n0.961404 0.508923 0.832267 O\n0.662440 0.662440 0.605290 O\n0.322662 0.849965 0.108762 O\n0.515321 0.515321 0.822051 O\n0.849965 0.322662 0.108762 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O-Ti",
"density": 4.2932364068247155,
"density_atomic": 0.10033033236877817,
"volume": 279.0781146531249,
"volume_molar": 6.002313176701916,
"formula_full": "Li4 Ti3 Co3 Ni2 O16",
"formula_reduced": "Li4Ti3Co3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -203.45324737,
"energy_per_atom": -7.266187406071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.46524737,
"band_gap": 0.7469000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9934838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.906000Z",
"spacegroup": 8
},
{
"id": "mp-974455",
"created_at": "2022-09-04T14:46:42.112650Z",
"structure_string": "Re3 Ru1\n1.0\n-1.383124 2.412899 4.440174\n1.383124 -2.412899 4.440174\n1.383124 2.412899 -4.440174\nRe Ru\n3 1\ndirect\n0.827707 0.500000 0.327707 Re\n0.253493 0.251617 0.001875 Re\n0.750258 0.748383 0.001875 Re\n0.335141 0.000000 0.335141 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"Ru"
],
"chemical_system": "Re-Ru",
"density": 18.481168009142017,
"density_atomic": 0.06748383421858038,
"volume": 59.27345484022122,
"volume_molar": 8.923827209482889,
"formula_full": "Re3 Ru1",
"formula_reduced": "Re3Ru",
"formula_anonymous": "AB3",
"energy": -46.85982406,
"energy_per_atom": -11.714956015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.85982406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.589000Z",
"spacegroup": 44
},
{
"id": "mp-1214355",
"created_at": "2022-09-04T14:46:42.239330Z",
"structure_string": "Ca2 Si16 O32\n1.0\n14.067002 0.000000 0.000000\n0.000000 6.754157 0.000000\n0.000000 3.623870 9.430073\nCa Si O\n2 16 32\ndirect\n0.722254 0.509269 0.637141 Ca\n0.277746 0.509269 0.137141 Ca\n0.648663 0.825754 0.053075 Si\n0.351337 0.825754 0.553075 Si\n0.872591 0.824253 0.090464 Si\n0.127409 0.824253 0.590464 Si\n0.627902 0.875068 0.352392 Si\n0.372098 0.875068 0.852392 Si\n0.471230 0.191687 0.353868 Si\n0.528770 0.191687 0.853868 Si\n0.504202 0.486156 0.039175 Si\n0.495798 0.486156 0.539175 Si\n0.996440 0.212632 0.416820 Si\n0.003560 0.212632 0.916820 Si\n0.973176 0.500463 0.602714 Si\n0.026824 0.500463 0.102714 Si\n0.854606 0.872644 0.391433 Si\n0.145394 0.872644 0.891433 Si\n0.885841 0.676404 0.540315 O\n0.114159 0.676404 0.040315 O\n0.920801 0.039969 0.983767 O\n0.079199 0.039969 0.483767 O\n0.901191 0.097268 0.383307 O\n0.098809 0.097268 0.883307 O\n0.617140 0.881935 0.191690 O\n0.382860 0.881935 0.691690 O\n0.884745 0.817377 0.253502 O\n0.115255 0.817377 0.753502 O\n0.388641 0.012651 0.408873 O\n0.611359 0.012651 0.908873 O\n0.449742 0.338885 0.187000 O\n0.550258 0.338885 0.687000 O\n0.924938 0.620738 0.071771 O\n0.075062 0.620738 0.571771 O\n0.582986 0.654120 0.466843 O\n0.417014 0.654120 0.966843 O\n0.575203 0.080462 0.365806 O\n0.424797 0.080462 0.865806 O\n0.738094 0.869744 0.407520 O\n0.261906 0.869744 0.907520 O\n0.959387 0.389554 0.773450 O\n0.040613 0.389554 0.273450 O\n0.470299 0.344725 0.445525 O\n0.529701 0.344725 0.945525 O\n0.600031 0.598470 0.067388 O\n0.399969 0.598470 0.567388 O\n0.967095 0.324906 0.528489 O\n0.032905 0.324906 0.028489 O\n0.762589 0.812868 0.048674 O\n0.237411 0.812868 0.548674 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 1.9302902534526842,
"density_atomic": 0.0558061739992236,
"volume": 895.958214241593,
"volume_molar": 10.791172962482221,
"formula_full": "Ca2 Si16 O32",
"formula_reduced": "Ca(SiO2)8",
"formula_anonymous": "AB8C16",
"energy": -401.19371959,
"energy_per_atom": -8.0238743918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.20971959,
"band_gap": 0.5343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.782000Z",
"spacegroup": 7
},
{
"id": "mp-35482",
"created_at": "2022-09-04T14:46:41.667522Z",
"structure_string": "Ti1 Fe4 O8\n1.0\n2.945407 5.021464 0.000000\n-2.945407 5.021464 0.000000\n0.000000 3.243964 4.794588\nTi Fe O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.116143 0.116143 0.145295 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.883857 0.883857 0.854705 Fe\n0.245177 0.722285 0.281161 O\n0.722285 0.245177 0.281161 O\n0.242269 0.242269 0.292247 O\n0.258237 0.258237 0.731640 O\n0.741763 0.741763 0.268360 O\n0.757731 0.757731 0.707753 O\n0.277715 0.754823 0.718839 O\n0.754823 0.277715 0.718839 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.67442912939989,
"density_atomic": 0.09166138063437178,
"volume": 141.82636034968445,
"volume_molar": 6.5699869654175584,
"formula_full": "Ti1 Fe4 O8",
"formula_reduced": "Ti(FeO2)4",
"formula_anonymous": "AB4C8",
"energy": -106.11074016,
"energy_per_atom": -8.162364627692309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.59074016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.476000Z",
"spacegroup": 12
},
{
"id": "mp-569337",
"created_at": "2022-09-04T14:46:41.670672Z",
"structure_string": "Na32 Si16 Te40\n1.0\n12.967561 0.000000 0.000000\n0.000000 14.248392 0.000000\n0.000000 0.550114 15.057978\nNa Si Te\n32 16 40\ndirect\n0.088984 0.803124 0.139282 Na\n0.122769 0.095139 0.048184 Na\n0.911016 0.196876 0.860718 Na\n0.877231 0.904861 0.951816 Na\n0.907239 0.507518 0.729632 Na\n0.878155 0.096927 0.559963 Na\n0.635223 0.577651 0.572424 Na\n0.588984 0.196876 0.360718 Na\n0.634948 0.382149 0.965968 Na\n0.407239 0.492482 0.770368 Na\n0.135223 0.422349 0.927576 Na\n0.411016 0.803124 0.639282 Na\n0.365052 0.617851 0.034032 Na\n0.121845 0.903073 0.440037 Na\n0.865052 0.382149 0.465968 Na\n0.843787 0.987278 0.234869 Na\n0.857229 0.710401 0.348143 Na\n0.621845 0.096927 0.059963 Na\n0.142771 0.289599 0.651857 Na\n0.378155 0.903073 0.940037 Na\n0.156213 0.012722 0.765131 Na\n0.364777 0.422349 0.427576 Na\n0.592761 0.507518 0.229632 Na\n0.656213 0.987278 0.734869 Na\n0.622769 0.904861 0.451816 Na\n0.357229 0.289599 0.151857 Na\n0.377231 0.095139 0.548184 Na\n0.092761 0.492482 0.270368 Na\n0.642771 0.710401 0.848143 Na\n0.864777 0.577651 0.072424 Na\n0.134948 0.617851 0.534032 Na\n0.343787 0.012722 0.265131 Na\n0.591477 0.277825 0.590850 Si\n0.340369 0.221257 0.913194 Si\n0.057865 0.175809 0.291034 Si\n0.807213 0.318843 0.213699 Si\n0.307213 0.681157 0.286301 Si\n0.408523 0.722175 0.409150 Si\n0.908523 0.277825 0.090850 Si\n0.091477 0.722175 0.909150 Si\n0.659631 0.778743 0.086806 Si\n0.159631 0.221257 0.413194 Si\n0.192787 0.681157 0.786301 Si\n0.557865 0.824191 0.208966 Si\n0.942135 0.824191 0.708966 Si\n0.442135 0.175809 0.791034 Si\n0.840369 0.778743 0.586806 Si\n0.692787 0.318843 0.713699 Si\n0.127645 0.103402 0.538906 Te\n0.622426 0.292124 0.170437 Te\n0.372355 0.103402 0.038906 Te\n0.595562 0.989983 0.247969 Te\n0.365194 0.807300 0.166001 Te\n0.408323 0.293795 0.659779 Te\n0.122426 0.707876 0.329563 Te\n0.841549 0.480964 0.265336 Te\n0.158451 0.519036 0.734664 Te\n0.128325 0.888419 0.949081 Te\n0.591677 0.706205 0.340221 Te\n0.627645 0.896598 0.961094 Te\n0.115321 0.384489 0.460436 Te\n0.872355 0.896598 0.461094 Te\n0.658340 0.786161 0.647377 Te\n0.634806 0.192700 0.833999 Te\n0.883891 0.390538 0.962158 Te\n0.384679 0.384489 0.960436 Te\n0.404438 0.010017 0.752031 Te\n0.841660 0.786161 0.147377 Te\n0.383891 0.609462 0.537842 Te\n0.884679 0.615511 0.539564 Te\n0.616109 0.390538 0.462158 Te\n0.658451 0.480964 0.765336 Te\n0.091677 0.293795 0.159779 Te\n0.134806 0.807300 0.666001 Te\n0.377574 0.707876 0.829563 Te\n0.371675 0.888419 0.449081 Te\n0.095562 0.010017 0.252031 Te\n0.341660 0.213839 0.352623 Te\n0.871675 0.111581 0.050919 Te\n0.628325 0.111581 0.550919 Te\n0.615321 0.615511 0.039564 Te\n0.116109 0.609462 0.037842 Te\n0.904438 0.989983 0.747969 Te\n0.865194 0.192700 0.333999 Te\n0.877574 0.292124 0.670437 Te\n0.341549 0.519036 0.234664 Te\n0.158340 0.213839 0.852623 Te\n0.908323 0.706205 0.840221 Te\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Si",
"Te"
],
"chemical_system": "Na-Si-Te",
"density": 3.753554139075565,
"density_atomic": 0.03162946596962511,
"volume": 2782.215801066938,
"volume_molar": 19.03965361218325,
"formula_full": "Na32 Si16 Te40",
"formula_reduced": "Na4Si2Te5",
"formula_anonymous": "A2B4C5",
"energy": -324.91188595,
"energy_per_atom": -3.692180522159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.03188595,
"band_gap": 1.7071999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.666000Z",
"spacegroup": 14
},
{
"id": "mp-1020106",
"created_at": "2022-09-04T14:46:41.673725Z",
"structure_string": "Li4 B4 S8 O32\n1.0\n9.554102 0.000000 0.000000\n0.000000 7.792671 0.000000\n0.000000 0.348021 8.573364\nLi B S O\n4 4 8 32\ndirect\n0.876391 0.237587 0.465855 Li\n0.123609 0.237587 0.965855 Li\n0.331829 0.721914 0.131122 Li\n0.668171 0.721914 0.631122 Li\n0.602361 0.218555 0.982622 B\n0.397639 0.218555 0.482622 B\n0.146621 0.733250 0.603044 B\n0.853379 0.733250 0.103044 B\n0.623743 0.572275 0.985951 S\n0.376257 0.572275 0.485951 S\n0.612038 0.120892 0.678715 S\n0.387962 0.120892 0.178715 S\n0.941570 0.645710 0.402625 S\n0.058430 0.645710 0.902625 S\n0.161808 0.084377 0.621132 S\n0.838192 0.084377 0.121132 S\n0.676709 0.574571 0.828250 O\n0.323291 0.574571 0.328250 O\n0.510653 0.687257 0.018987 O\n0.489347 0.687257 0.518987 O\n0.708362 0.234129 0.595545 O\n0.291638 0.234129 0.095545 O\n0.661062 0.951197 0.724068 O\n0.338938 0.951197 0.224068 O\n0.965887 0.465059 0.435653 O\n0.034113 0.465059 0.935653 O\n0.813506 0.717780 0.461028 O\n0.186494 0.717780 0.961028 O\n0.017624 0.089934 0.571577 O\n0.982376 0.089934 0.071577 O\n0.196316 0.160344 0.766347 O\n0.803684 0.160344 0.266347 O\n0.575028 0.391311 0.039755 O\n0.424972 0.391311 0.539755 O\n0.745552 0.597314 0.103443 O\n0.254448 0.597314 0.603443 O\n0.553073 0.213372 0.820260 O\n0.446927 0.213372 0.320260 O\n0.477580 0.095721 0.582850 O\n0.522420 0.095721 0.082850 O\n0.043638 0.684817 0.725639 O\n0.956362 0.684817 0.225639 O\n0.069612 0.750751 0.454353 O\n0.930388 0.750751 0.954353 O\n0.752006 0.170958 0.987139 O\n0.247994 0.170958 0.487139 O\n0.217590 0.897786 0.629109 O\n0.782410 0.897786 0.129109 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"B",
"S",
"O"
],
"chemical_system": "B-Li-O-S",
"density": 2.1839710277658058,
"density_atomic": 0.07519929339354249,
"volume": 638.3038700749528,
"volume_molar": 8.008241152591912,
"formula_full": "Li4 B4 S8 O32",
"formula_reduced": "LiB(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -327.58981346,
"energy_per_atom": -6.824787780416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.60581346,
"band_gap": 6.3874,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.669000Z",
"spacegroup": 7
}
]
}