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=29",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=27",
"results": [
{
"id": "mp-1111847",
"created_at": "2022-09-04T14:39:10.953285Z",
"structure_string": "Cs2 Li1 Mo1 Br6\n1.0\n0.000000 5.466945 5.466945\n5.466945 0.000000 5.466945\n5.466945 5.466945 0.000000\nCs Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.759398 0.240602 0.240602 Br\n0.240602 0.240602 0.759398 Br\n0.240602 0.759398 0.759398 Br\n0.240602 0.759398 0.240602 Br\n0.759398 0.240602 0.759398 Br\n0.759398 0.759398 0.240602 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Li",
"Mo",
"Br"
],
"chemical_system": "Br-Cs-Li-Mo",
"density": 4.309632074683997,
"density_atomic": 0.030601019118074394,
"volume": 326.7865021558557,
"volume_molar": 19.679543144506063,
"formula_full": "Cs2 Li1 Mo1 Br6",
"formula_reduced": "Cs2LiMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -40.07468544,
"energy_per_atom": -4.007468544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.87068544,
"band_gap": 1.2684000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9984781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.306000Z",
"spacegroup": 225
},
{
"id": "mp-1025787",
"created_at": "2022-09-04T14:39:08.240726Z",
"structure_string": "Mo1 W2 Se6\n1.0\n1.661978 -2.878630 0.000000\n1.661978 2.878630 0.000000\n0.000000 0.000000 30.713382\nMo W Se\n1 2 6\ndirect\n0.000000 0.000000 0.115631 Mo\n0.000000 0.000000 0.578336 W\n0.333333 0.666667 0.346999 W\n0.000000 0.000000 0.401718 Se\n0.333333 0.666667 0.061169 Se\n0.333333 0.666667 0.523578 Se\n0.333333 0.666667 0.170111 Se\n0.333333 0.666667 0.633070 Se\n0.000000 0.000000 0.292231 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-W",
"density": 5.296585970386771,
"density_atomic": 0.030624834800102262,
"volume": 293.87913628745343,
"volume_molar": 19.664239168336312,
"formula_full": "Mo1 W2 Se6",
"formula_reduced": "Mo(WSe3)2",
"formula_anonymous": "AB2C6",
"energy": -65.92433593,
"energy_per_atom": -7.324926214444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.09233593,
"band_gap": 1.1669,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.805000Z",
"spacegroup": 156
},
{
"id": "mp-551736",
"created_at": "2022-09-04T14:39:08.257410Z",
"structure_string": "K4 C1 O4\n1.0\n5.411976 0.000000 0.000000\n0.000000 5.411976 0.000000\n0.000000 0.000000 5.411976\nK C O\n4 1 4\ndirect\n0.780842 0.219158 0.219158 K\n0.780842 0.780842 0.780842 K\n0.219158 0.780842 0.219158 K\n0.219158 0.219158 0.780842 K\n0.500000 0.500000 0.500000 C\n0.654900 0.654900 0.345100 O\n0.345100 0.654900 0.654900 O\n0.345100 0.345100 0.345100 O\n0.654900 0.345100 0.654900 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.434559753457738,
"density_atomic": 0.05677732448421379,
"volume": 158.5139856757839,
"volume_molar": 10.606594824091049,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.36536833,
"energy_per_atom": -5.262818703333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.61736833,
"band_gap": 2.0567,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.922000Z",
"spacegroup": 215
},
{
"id": "mp-1034985",
"created_at": "2022-09-04T14:39:11.106583Z",
"structure_string": "Rb1 Mg14 Co1 O16\n1.0\n8.746702 0.000000 0.000000\n0.000000 8.746702 0.000000\n0.000000 0.000000 4.311036\nRb Mg Co O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.247783 0.500000 Mg\n0.000000 0.752217 0.500000 Mg\n0.500000 0.236267 0.500000 Mg\n0.500000 0.763733 0.500000 Mg\n0.247783 0.000000 0.500000 Mg\n0.236267 0.500000 0.500000 Mg\n0.752217 0.000000 0.500000 Mg\n0.763733 0.500000 0.500000 Mg\n0.247317 0.247317 0.000000 Mg\n0.247317 0.752683 0.000000 Mg\n0.752683 0.247317 0.000000 Mg\n0.752683 0.752683 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.240886 0.000000 0.000000 O\n0.220681 0.500000 0.000000 O\n0.759114 0.000000 0.000000 O\n0.779319 0.500000 0.000000 O\n0.250345 0.250345 0.500000 O\n0.250345 0.749655 0.500000 O\n0.749655 0.250345 0.500000 O\n0.749655 0.749655 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240886 0.000000 O\n0.000000 0.759114 0.000000 O\n0.500000 0.220681 0.000000 O\n0.500000 0.779319 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O-Rb",
"density": 3.7290524856237357,
"density_atomic": 0.09702411009063976,
"volume": 329.8149291975536,
"volume_molar": 6.206849776178443,
"formula_full": "Rb1 Mg14 Co1 O16",
"formula_reduced": "RbMg14CoO16",
"formula_anonymous": "ABC14D16",
"energy": -195.22709691,
"energy_per_atom": -6.1008467784375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.59709691,
"band_gap": 2.4425,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.666715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.205000Z",
"spacegroup": 123
},
{
"id": "mp-560885",
"created_at": "2022-09-04T14:39:11.513980Z",
"structure_string": "Ca4 Si4 O12\n1.0\n5.101694 0.000000 0.000000\n0.000000 5.115749 0.000000\n0.000000 0.000000 7.206447\nCa Si O\n4 4 12\ndirect\n0.492800 0.998942 0.250000 Ca\n0.507200 0.001058 0.750000 Ca\n0.992800 0.501058 0.250000 Ca\n0.007200 0.498942 0.750000 Ca\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.737891 0.762110 0.481901 O\n0.262109 0.237890 0.981901 O\n0.998764 0.964568 0.750000 O\n0.762109 0.262110 0.518099 O\n0.001236 0.035432 0.250000 O\n0.501236 0.464568 0.250000 O\n0.762109 0.262110 0.981901 O\n0.498764 0.535432 0.750000 O\n0.262109 0.237890 0.518099 O\n0.237891 0.737890 0.481901 O\n0.737891 0.762110 0.018099 O\n0.237891 0.737890 0.018099 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 4.102298110406588,
"density_atomic": 0.10633718630533077,
"volume": 188.0809592100086,
"volume_molar": 5.663250053192451,
"formula_full": "Ca4 Si4 O12",
"formula_reduced": "CaSiO3",
"formula_anonymous": "ABC3",
"energy": -153.23530981,
"energy_per_atom": -7.6617654905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.99130981,
"band_gap": 5.6854000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.429000Z",
"spacegroup": 62
},
{
"id": "mp-866844",
"created_at": "2022-09-04T14:39:11.605583Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n6.730638 0.000000 0.000000\n0.000000 7.063580 0.000000\n0.000000 0.000000 9.634918\nCa Sn S\n4 4 12\ndirect\n0.468572 0.911964 0.250000 Ca\n0.031428 0.411964 0.250000 Ca\n0.531428 0.088036 0.750000 Ca\n0.968572 0.588036 0.750000 Ca\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.633133 0.548386 0.250000 S\n0.866867 0.048386 0.250000 S\n0.366867 0.451614 0.750000 S\n0.133133 0.951614 0.750000 S\n0.185977 0.691052 0.435077 S\n0.314023 0.191052 0.064923 S\n0.814023 0.308948 0.935077 S\n0.685977 0.808948 0.564923 S\n0.814023 0.308948 0.564923 S\n0.685977 0.808948 0.935077 S\n0.185977 0.691052 0.064923 S\n0.314023 0.191052 0.435077 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.6973553398359327,
"density_atomic": 0.043661723142178636,
"volume": 458.0671251767284,
"volume_molar": 13.79272352671399,
"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -99.23224919999998,
"energy_per_atom": -4.96161246,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.19624919999998,
"band_gap": 0.9076,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.339000Z",
"spacegroup": 62
},
{
"id": "mp-1110808",
"created_at": "2022-09-04T14:39:11.220195Z",
"structure_string": "Rb2 Ag1 Mo1 Br6\n1.0\n0.000000 5.478089 5.478089\n5.478089 0.000000 5.478089\n5.478089 5.478089 0.000000\nRb Ag Mo 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 Ag\n0.000000 0.000000 0.000000 Mo\n0.760469 0.239531 0.239531 Br\n0.239531 0.239531 0.760469 Br\n0.239531 0.760469 0.760469 Br\n0.239531 0.760469 0.239531 Br\n0.760469 0.239531 0.760469 Br\n0.760469 0.760469 0.239531 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Ag",
"Mo",
"Br"
],
"chemical_system": "Ag-Br-Mo-Rb",
"density": 4.313949393215549,
"density_atomic": 0.03041464509249645,
"volume": 328.7889754948048,
"volume_molar": 19.80013490765905,
"formula_full": "Rb2 Ag1 Mo1 Br6",
"formula_reduced": "Rb2AgMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.46380347,
"energy_per_atom": -3.846380347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.25980347,
"band_gap": 0.6687,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.997909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.717000Z",
"spacegroup": 225
},
{
"id": "mp-642316",
"created_at": "2022-09-04T14:39:11.243938Z",
"structure_string": "Cu4 Bi20 Pb4 S36\n1.0\n4.039178 0.000000 0.000000\n0.000000 11.688878 0.000000\n0.000000 0.000000 33.570335\nCu Bi Pb S\n4 20 4 36\ndirect\n0.750000 0.778844 0.737974 Cu\n0.750000 0.278844 0.762026 Cu\n0.250000 0.221156 0.262026 Cu\n0.250000 0.721156 0.237974 Cu\n0.750000 0.149586 0.345321 Bi\n0.250000 0.842475 0.987234 Bi\n0.750000 0.649586 0.154679 Bi\n0.250000 0.342475 0.512766 Bi\n0.250000 0.504763 0.392109 Bi\n0.250000 0.519814 0.056273 Bi\n0.250000 0.004763 0.107891 Bi\n0.750000 0.980186 0.556273 Bi\n0.250000 0.350414 0.845321 Bi\n0.250000 0.523362 0.729053 Bi\n0.750000 0.480186 0.943727 Bi\n0.750000 0.976638 0.229053 Bi\n0.250000 0.019814 0.443727 Bi\n0.250000 0.023362 0.770947 Bi\n0.750000 0.476638 0.270947 Bi\n0.750000 0.657525 0.487234 Bi\n0.750000 0.495237 0.607891 Bi\n0.750000 0.157525 0.012766 Bi\n0.250000 0.850414 0.654679 Bi\n0.750000 0.995237 0.892109 Bi\n0.750000 0.683230 0.834593 Pb\n0.750000 0.183230 0.665407 Pb\n0.250000 0.316770 0.165407 Pb\n0.250000 0.816770 0.334593 Pb\n0.250000 0.550424 0.882020 S\n0.750000 0.460227 0.791206 S\n0.250000 0.212771 0.397031 S\n0.750000 0.273769 0.231670 S\n0.750000 0.627068 0.016861 S\n0.250000 0.551800 0.542345 S\n0.750000 0.948200 0.042345 S\n0.750000 0.449576 0.117980 S\n0.250000 0.372932 0.983139 S\n0.750000 0.448200 0.457655 S\n0.750000 0.787229 0.602969 S\n0.250000 0.870924 0.187334 S\n0.750000 0.127068 0.483139 S\n0.750000 0.793441 0.933672 S\n0.250000 0.893862 0.851143 S\n0.250000 0.726231 0.768330 S\n0.750000 0.106138 0.148857 S\n0.250000 0.712771 0.102969 S\n0.750000 0.960227 0.708794 S\n0.750000 0.606138 0.351143 S\n0.250000 0.039773 0.291206 S\n0.750000 0.773769 0.268330 S\n0.250000 0.206559 0.066328 S\n0.250000 0.539773 0.208794 S\n0.250000 0.050424 0.617980 S\n0.250000 0.872932 0.516861 S\n0.250000 0.393862 0.648857 S\n0.250000 0.226231 0.731670 S\n0.750000 0.949576 0.382020 S\n0.750000 0.293441 0.566328 S\n0.750000 0.129076 0.812666 S\n0.250000 0.706559 0.433672 S\n0.250000 0.370924 0.312666 S\n0.750000 0.629076 0.687334 S\n0.750000 0.287229 0.897031 S\n0.250000 0.051800 0.957655 S\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.722875077738398,
"density_atomic": 0.04037927163351229,
"volume": 1584.9716305155928,
"volume_molar": 14.913941030580641,
"formula_full": "Cu4 Bi20 Pb4 S36",
"formula_reduced": "CuBi5PbS9",
"formula_anonymous": "ABC5D9",
"energy": -298.20896581,
"energy_per_atom": -4.65951509078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.10096581,
"band_gap": 0.6023000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.661000Z",
"spacegroup": 62
},
{
"id": "mp-1177905",
"created_at": "2022-09-04T14:39:07.760975Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n5.163257 -8.943023 0.000000\n5.163257 8.943023 0.000000\n0.000000 0.000000 13.647264\nLi Mn P O\n16 8 16 56\ndirect\n0.164117 0.831783 0.171312 Li\n0.167426 0.834275 0.673959 Li\n0.001336 0.499092 0.378379 Li\n0.666667 0.333333 0.678060 Li\n0.666667 0.333333 0.255433 Li\n0.832057 0.167844 0.880494 Li\n0.497756 0.998664 0.378379 Li\n0.168217 0.332334 0.171312 Li\n0.165725 0.333150 0.673959 Li\n0.333333 0.666667 0.878763 Li\n0.667666 0.835883 0.171312 Li\n0.000000 0.000000 0.379439 Li\n0.666850 0.832574 0.673959 Li\n0.832156 0.664213 0.880494 Li\n0.500908 0.502244 0.378379 Li\n0.335787 0.167943 0.880494 Li\n0.166073 0.833337 0.981405 Mn\n0.166187 0.832112 0.482853 Mn\n0.666667 0.333333 0.995489 Mn\n0.666667 0.333333 0.487265 Mn\n0.166663 0.332736 0.981405 Mn\n0.167888 0.334075 0.482853 Mn\n0.667264 0.833927 0.981405 Mn\n0.665925 0.833813 0.482853 Mn\n0.999547 0.499412 0.857820 P\n0.000268 0.500242 0.622584 P\n0.835462 0.166604 0.118838 P\n0.499864 0.000453 0.857820 P\n0.499974 0.999732 0.622584 P\n0.830931 0.166366 0.354040 P\n0.333333 0.666667 0.121779 P\n0.333333 0.666667 0.357131 P\n0.000000 0.000000 0.856925 P\n0.000000 0.000000 0.621836 P\n0.833396 0.668858 0.118838 P\n0.500588 0.500136 0.857820 P\n0.499758 0.500026 0.622584 P\n0.833634 0.664566 0.354040 P\n0.331142 0.164538 0.118838 P\n0.335434 0.169069 0.354040 P\n0.119072 0.658670 0.593905 O\n0.139764 0.646378 0.887532 O\n0.852727 0.491224 0.887550 O\n0.841124 0.460873 0.594615 O\n0.001175 0.499797 0.740783 O\n0.818640 0.307299 0.377548 O\n0.803119 0.289814 0.092440 O\n0.038440 0.380751 0.592809 O\n0.008187 0.360075 0.886986 O\n0.619749 0.158876 0.594615 O\n0.638497 0.147273 0.887550 O\n0.351889 0.991813 0.886986 O\n0.342311 0.961560 0.592809 O\n0.830591 0.159973 0.238905 O\n0.498622 0.998825 0.740783 O\n0.993870 0.200858 0.094118 O\n0.977709 0.177030 0.387984 O\n0.692253 0.021559 0.387916 O\n0.713821 0.009126 0.090431 O\n0.325499 0.805805 0.387974 O\n0.294024 0.785938 0.094086 O\n0.539597 0.880928 0.593905 O\n0.506615 0.860236 0.887532 O\n0.118846 0.158595 0.593229 O\n0.140579 0.146017 0.886827 O\n0.853983 0.994562 0.886827 O\n0.841405 0.960252 0.593229 O\n0.333333 0.666667 0.241276 O\n0.000000 0.000000 0.740242 O\n0.491914 0.705976 0.094086 O\n0.480305 0.674501 0.387974 O\n0.194195 0.519695 0.387974 O\n0.214062 0.508086 0.094086 O\n0.822970 0.800679 0.387984 O\n0.799142 0.793013 0.094118 O\n0.039748 0.881154 0.593229 O\n0.005438 0.859421 0.886827 O\n0.619249 0.657689 0.592809 O\n0.639925 0.648111 0.886986 O\n0.353622 0.493385 0.887532 O\n0.341330 0.460403 0.593905 O\n0.840027 0.670619 0.238905 O\n0.500203 0.501378 0.740783 O\n0.990874 0.704695 0.090431 O\n0.978441 0.670694 0.387916 O\n0.692701 0.511341 0.377548 O\n0.710186 0.513305 0.092440 O\n0.329306 0.307747 0.387916 O\n0.295305 0.286179 0.090431 O\n0.539127 0.380251 0.594615 O\n0.508776 0.361503 0.887550 O\n0.329381 0.169409 0.238905 O\n0.486695 0.196881 0.092440 O\n0.488659 0.181360 0.377548 O\n0.199321 0.022291 0.387984 O\n0.206987 0.006130 0.094118 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.5588130774587206,
"density_atomic": 0.07617063117777248,
"volume": 1260.3282724013186,
"volume_molar": 7.906119021050378,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -717.1167491900001,
"energy_per_atom": -7.469966137395834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -665.30074919,
"band_gap": 3.7203,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 143
},
{
"id": "mp-775931",
"created_at": "2022-09-04T14:39:11.314093Z",
"structure_string": "Li16 Fe8 S16\n1.0\n6.135989 0.000000 0.000000\n0.000000 8.868692 0.000000\n0.000000 8.235468 13.320368\nLi Fe S\n16 8 16\ndirect\n0.982832 0.648017 0.753330 Li\n0.441954 0.616361 0.837966 Li\n0.876190 0.853559 0.452096 Li\n0.969159 0.081300 0.187735 Li\n0.469159 0.918700 0.312265 Li\n0.376190 0.146441 0.047904 Li\n0.941954 0.383639 0.662034 Li\n0.482832 0.351983 0.746670 Li\n0.517168 0.648017 0.253330 Li\n0.058046 0.616361 0.337966 Li\n0.623810 0.853559 0.952096 Li\n0.530841 0.081300 0.687735 Li\n0.030841 0.918700 0.812265 Li\n0.123810 0.146441 0.547904 Li\n0.558046 0.383639 0.162034 Li\n0.017168 0.351983 0.246670 Li\n0.491494 0.871637 0.589895 Fe\n0.985383 0.371898 0.974873 Fe\n0.485383 0.628102 0.525127 Fe\n0.991494 0.128363 0.910105 Fe\n0.008506 0.871637 0.089895 Fe\n0.514617 0.371898 0.474873 Fe\n0.014617 0.628102 0.025127 Fe\n0.508506 0.128363 0.410105 Fe\n0.205336 0.359382 0.100195 S\n0.740353 0.127383 0.296023 S\n0.270151 0.882399 0.460134 S\n0.717387 0.626878 0.643681 S\n0.217387 0.373122 0.856319 S\n0.770151 0.117601 0.039866 S\n0.294664 0.359382 0.600195 S\n0.240353 0.872617 0.203977 S\n0.759647 0.127383 0.796023 S\n0.705336 0.640618 0.399805 S\n0.229849 0.882399 0.960134 S\n0.782613 0.626878 0.143681 S\n0.282613 0.373122 0.356319 S\n0.729849 0.117601 0.539866 S\n0.259647 0.872617 0.703977 S\n0.794664 0.640618 0.899805 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.4531257074688657,
"density_atomic": 0.05518227779442744,
"volume": 724.8704040274209,
"volume_molar": 10.913179014528001,
"formula_full": "Li16 Fe8 S16",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -207.93514252,
"energy_per_atom": -5.198378563,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.88714252,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.1177899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.768000Z",
"spacegroup": 14
},
{
"id": "mp-1029232",
"created_at": "2022-09-04T14:39:11.417434Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n1.610926 -2.790206 0.000000\n1.610926 2.790206 0.000000\n0.000000 0.000000 36.391372\nMo W Se S\n1 3 2 6\ndirect\n0.666667 0.333333 0.281787 Mo\n0.333333 0.666667 0.093920 W\n0.333333 0.666667 0.469652 W\n0.666667 0.333333 0.657551 W\n0.666667 0.333333 0.422394 Se\n0.666667 0.333333 0.516922 Se\n0.333333 0.666667 0.324527 S\n0.333333 0.666667 0.700465 S\n0.666667 0.333333 0.051004 S\n0.666667 0.333333 0.136839 S\n0.333333 0.666667 0.239042 S\n0.333333 0.666667 0.614645 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.064531247773653,
"density_atomic": 0.03668098267302238,
"volume": 327.1449979126539,
"volume_molar": 16.4176102196659,
"formula_full": "Mo1 W3 Se2 S6",
"formula_reduced": "MoW3(SeS3)2",
"formula_anonymous": "AB2C3D6",
"energy": -94.53612806,
"energy_per_atom": -7.878010671666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.57412806,
"band_gap": 0.5948000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.464000Z",
"spacegroup": 156
},
{
"id": "mp-1202683",
"created_at": "2022-09-04T14:39:15.862297Z",
"structure_string": "Ca2 Al4 Si6 H12 O26\n1.0\n-0.074495 0.000000 6.608396\n9.413345 0.000000 3.101062\n-0.037247 9.516787 3.304198\nCa Al Si H O\n2 4 6 12 26\ndirect\n0.382878 0.439184 0.038156 Ca\n0.171034 0.939184 0.461844 Ca\n0.419172 0.565944 0.316094 Al\n0.485266 0.065944 0.183906 Al\n0.319689 0.403397 0.676899 Al\n0.746587 0.903397 0.823101 Al\n0.753115 0.499899 0.488376 Si\n0.991491 0.999899 0.011624 Si\n0.416502 0.801371 0.087253 Si\n0.253755 0.301371 0.412747 Si\n0.341997 0.165858 0.911323 Si\n0.003320 0.665858 0.588677 Si\n0.874583 0.556766 0.193767 H\n0.818350 0.056766 0.306233 H\n0.976076 0.657994 0.075269 H\n0.801345 0.157994 0.424731 H\n0.896314 0.312043 0.938438 H\n0.584753 0.812043 0.561562 H\n0.835359 0.467339 0.881179 H\n0.466539 0.967339 0.618821 H\n0.304380 0.716215 0.866005 H\n0.920386 0.216215 0.633995 H\n0.455198 0.584818 0.762799 H\n0.967997 0.084818 0.737201 H\n0.678284 0.534456 0.346374 O\n0.774659 0.034456 0.153626 O\n0.554967 0.469560 0.622328 O\n0.927295 0.969560 0.877672 O\n0.419692 0.643976 0.152199 O\n0.321892 0.143976 0.347801 O\n0.309973 0.323498 0.842349 O\n0.902322 0.823498 0.657651 O\n0.216274 0.680350 0.451495 O\n0.417769 0.180350 0.048505 O\n0.344307 0.293271 0.544600 O\n0.638908 0.793271 0.955400 O\n0.355463 0.409612 0.291432 O\n0.396895 0.909612 0.208568 O\n0.070735 0.541983 0.696550 O\n0.517285 0.041983 0.803450 O\n0.975528 0.361469 0.461616 O\n0.187143 0.861469 0.038384 O\n0.812014 0.638968 0.528161 O\n0.090176 0.138968 0.971839 O\n0.000661 0.559986 0.106603 O\n0.857265 0.059986 0.393397 O\n0.770740 0.391301 0.926718 O\n0.447458 0.891301 0.573282 O\n0.378509 0.615163 0.862406 O\n0.990915 0.115163 0.637594 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.1927979644144338,
"density_atomic": 0.0841452881218378,
"volume": 594.2103368592989,
"volume_molar": 7.156836579227428,
"formula_full": "Ca2 Al4 Si6 H12 O26",
"formula_reduced": "CaAl2Si3H6O13",
"formula_anonymous": "AB2C3D6E13",
"energy": -352.09954025,
"energy_per_atom": -7.041990805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.23754025,
"band_gap": 4.8424,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.502000Z",
"spacegroup": 9
}
]
}