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{
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"results": [
{
"id": "mp-1184024",
"created_at": "2022-09-04T14:42:54.055241Z",
"structure_string": "Ga2 Hg6\n1.0\n3.322291 -5.754377 0.000000\n3.322291 5.754377 0.000000\n0.000000 0.000000 5.299607\nGa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.169082 0.338164 0.250000 Hg\n0.661836 0.830918 0.250000 Hg\n0.169082 0.830918 0.250000 Hg\n0.830918 0.661836 0.750000 Hg\n0.338164 0.169082 0.750000 Hg\n0.830918 0.169082 0.750000 Hg\n",
"nsites": 8,
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"elements": [
"Ga",
"Hg"
],
"chemical_system": "Ga-Hg",
"density": 11.005529467702244,
"density_atomic": 0.03948029100272655,
"volume": 202.63275160376887,
"volume_molar": 15.253536909300147,
"formula_full": "Ga2 Hg6",
"formula_reduced": "GaHg3",
"formula_anonymous": "AB3",
"energy": -7.35765227,
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"spacegroup": 194
},
{
"id": "mp-1016332",
"created_at": "2022-09-04T14:39:40.940890Z",
"structure_string": "Sr2 Mg12 Ga2\n1.0\n5.068709 0.000000 0.000000\n0.000000 6.843617 0.000000\n0.000000 0.000000 11.683176\nSr Mg Ga\n2 12 2\ndirect\n0.000000 0.500000 0.326798 Sr\n0.000000 0.000000 0.826798 Sr\n0.000000 0.261544 0.079635 Mg\n0.000000 0.738456 0.079635 Mg\n0.000000 0.500000 0.836946 Mg\n0.500000 0.273764 0.926923 Mg\n0.500000 0.726236 0.926923 Mg\n0.500000 0.500000 0.666885 Mg\n0.000000 0.761544 0.579635 Mg\n0.000000 0.238456 0.579635 Mg\n0.000000 0.000000 0.336946 Mg\n0.500000 0.773764 0.426923 Mg\n0.500000 0.226236 0.426923 Mg\n0.500000 0.000000 0.166885 Mg\n0.500000 0.500000 0.156254 Ga\n0.500000 0.000000 0.656254 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Sr",
"density": 2.4844235664915577,
"density_atomic": 0.039479896771925656,
"volume": 405.26955003027456,
"volume_molar": 15.253689225151097,
"formula_full": "Sr2 Mg12 Ga2",
"formula_reduced": "SrMg6Ga",
"formula_anonymous": "ABC6",
"energy": -28.51188944,
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"energy_uncorrected": -28.51188944,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.749000Z",
"spacegroup": 38
},
{
"id": "mp-1207399",
"created_at": "2022-09-04T14:45:26.933660Z",
"structure_string": "Zr3 Tl2 Cu2 Se8\n1.0\n1.929294 7.443185 0.000000\n-1.929294 7.443185 0.000000\n0.000000 6.019014 13.229257\nZr Tl Cu Se\n3 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.845509 0.845509 0.380237 Zr\n0.154491 0.154491 0.619763 Zr\n0.831598 0.831598 0.801557 Tl\n0.168402 0.168402 0.198443 Tl\n0.457287 0.457287 0.197955 Cu\n0.542713 0.542713 0.802045 Cu\n0.855097 0.855097 0.190710 Se\n0.144903 0.144903 0.809290 Se\n0.796264 0.796264 0.581483 Se\n0.203736 0.203736 0.418517 Se\n0.482906 0.482906 0.352888 Se\n0.517094 0.517094 0.647112 Se\n0.607345 0.607345 0.042111 Se\n0.392655 0.392655 0.957889 Se\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zr",
"Tl",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tl-Zr",
"density": 6.298742712303581,
"density_atomic": 0.039479221743468455,
"volume": 379.94669949342756,
"volume_molar": 15.253950037645609,
"formula_full": "Zr3 Tl2 Cu2 Se8",
"formula_reduced": "Zr3Tl2(CuSe4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -84.67012387,
"energy_per_atom": -5.644674924666666,
"energy_above_hull": null,
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"energy_uncorrected": -80.89412387,
"band_gap": 0.3181999999999996,
"is_gap_direct": false,
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"total_magnetization": 0.0023859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.002000Z",
"spacegroup": 12
},
{
"id": "mp-1018821",
"created_at": "2022-09-04T14:43:21.757339Z",
"structure_string": "Nd2 Tl2 Zn2\n1.0\n2.394791 -4.147899 0.000000\n2.394791 4.147899 0.000000\n0.000000 0.000000 7.650069\nNd Tl Zn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Tl",
"Zn"
],
"chemical_system": "Nd-Tl-Zn",
"density": 9.047410090328718,
"density_atomic": 0.03947845173423987,
"volume": 151.98164407233247,
"volume_molar": 15.254247558996765,
"formula_full": "Nd2 Tl2 Zn2",
"formula_reduced": "NdTlZn",
"formula_anonymous": "ABC",
"energy": -18.82103164,
"energy_per_atom": -3.1368386066666667,
"energy_above_hull": null,
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"energy_uncorrected": -18.82103164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.401000Z",
"spacegroup": 194
},
{
"id": "mp-583278",
"created_at": "2022-09-04T14:46:10.064675Z",
"structure_string": "Cs6 Mo30 Se34\n1.0\n4.923452 -8.527669 0.000000\n4.923452 8.527669 0.000000\n0.000000 0.000000 21.115878\nCs Mo Se\n6 30 34\ndirect\n0.000000 0.000000 0.137591 Cs\n0.000000 0.000000 0.637591 Cs\n0.000000 0.000000 0.362409 Cs\n0.000000 0.000000 0.862409 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.644698 0.166644 0.034159 Mo\n0.355302 0.833356 0.534159 Mo\n0.647042 0.168045 0.250000 Mo\n0.500952 0.185458 0.357336 Mo\n0.478054 0.644698 0.534159 Mo\n0.352958 0.831955 0.750000 Mo\n0.478997 0.647042 0.750000 Mo\n0.166644 0.521946 0.534159 Mo\n0.500952 0.185458 0.142664 Mo\n0.684506 0.499048 0.357336 Mo\n0.521946 0.355302 0.034159 Mo\n0.315494 0.500952 0.642664 Mo\n0.185458 0.684506 0.857336 Mo\n0.499048 0.814542 0.642664 Mo\n0.684506 0.499048 0.142664 Mo\n0.168045 0.521003 0.750000 Mo\n0.499048 0.814542 0.857336 Mo\n0.185458 0.684506 0.642664 Mo\n0.315494 0.500952 0.857336 Mo\n0.814542 0.315494 0.357336 Mo\n0.166644 0.521946 0.965841 Mo\n0.833356 0.478054 0.034159 Mo\n0.521946 0.355302 0.465841 Mo\n0.521003 0.352958 0.250000 Mo\n0.644698 0.166644 0.465841 Mo\n0.833356 0.478054 0.465841 Mo\n0.478054 0.644698 0.965841 Mo\n0.355302 0.833356 0.965841 Mo\n0.814542 0.315494 0.142664 Mo\n0.831955 0.478997 0.250000 Mo\n0.989654 0.619073 0.141764 Se\n0.380927 0.370581 0.141764 Se\n0.658202 0.953419 0.541796 Se\n0.292708 0.339069 0.750000 Se\n0.953419 0.295217 0.458204 Se\n0.370581 0.989654 0.641764 Se\n0.380927 0.370581 0.358236 Se\n0.046581 0.704783 0.958204 Se\n0.046581 0.704783 0.541796 Se\n0.010346 0.380927 0.858236 Se\n0.707292 0.660931 0.250000 Se\n0.341798 0.046581 0.041796 Se\n0.333333 0.666667 0.061831 Se\n0.953639 0.292708 0.250000 Se\n0.333333 0.666667 0.438169 Se\n0.619073 0.629419 0.858236 Se\n0.295217 0.341798 0.541796 Se\n0.629419 0.010346 0.358236 Se\n0.704783 0.658202 0.458204 Se\n0.046361 0.707292 0.750000 Se\n0.010346 0.380927 0.641764 Se\n0.339069 0.046361 0.250000 Se\n0.629419 0.010346 0.141764 Se\n0.704783 0.658202 0.041796 Se\n0.370581 0.989654 0.858236 Se\n0.660931 0.953639 0.750000 Se\n0.341798 0.046581 0.458204 Se\n0.989654 0.619073 0.358236 Se\n0.658202 0.953419 0.958204 Se\n0.666667 0.333333 0.561831 Se\n0.666667 0.333333 0.938169 Se\n0.295217 0.341798 0.958204 Se\n0.953419 0.295217 0.041796 Se\n0.619073 0.629419 0.641764 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Cs",
"Mo",
"Se"
],
"chemical_system": "Cs-Mo-Se",
"density": 5.956424645603699,
"density_atomic": 0.03947833763980426,
"volume": 1773.1243052499276,
"volume_molar": 15.254291644560386,
"formula_full": "Cs6 Mo30 Se34",
"formula_reduced": "Cs3Mo15Se17",
"formula_anonymous": "A3B15C17",
"energy": -511.82698345,
"energy_per_atom": -7.311814049285714,
"energy_above_hull": null,
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"energy_uncorrected": -495.77898345,
"band_gap": 0.0,
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"total_magnetization": 0.0886777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.844000Z",
"spacegroup": 176
},
{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
"structure_string": "Ag16 Sb48 Pb16 S96\n1.0\n0.026455 0.000000 -13.257310\n0.000000 -17.279359 0.000000\n-19.461453 0.000000 0.041630\nAg Sb Pb S\n16 48 16 96\ndirect\n0.650674 0.313672 0.643943 Ag\n0.849326 0.813672 0.356057 Ag\n0.349326 0.686328 0.356057 Ag\n0.150674 0.186328 0.643943 Ag\n0.165795 0.678039 0.856868 Ag\n0.334205 0.178039 0.143132 Ag\n0.834205 0.321961 0.143132 Ag\n0.665795 0.821961 0.856868 Ag\n0.674598 0.552343 0.644394 Ag\n0.825402 0.052343 0.355606 Ag\n0.325402 0.447657 0.355606 Ag\n0.174598 0.947657 0.644394 Ag\n0.165591 0.432818 0.866921 Ag\n0.334409 0.932818 0.133079 Ag\n0.834409 0.567182 0.133079 Ag\n0.665591 0.067182 0.866921 Ag\n0.153570 0.189828 0.876968 Sb\n0.346430 0.689828 0.123032 Sb\n0.846430 0.810172 0.123032 Sb\n0.653570 0.310172 0.876968 Sb\n0.114128 0.800423 0.044213 Sb\n0.385872 0.300423 0.955787 Sb\n0.885872 0.199577 0.955787 Sb\n0.614128 0.699577 0.044213 Sb\n0.375961 0.316597 0.553925 Sb\n0.124039 0.816597 0.446075 Sb\n0.624039 0.683403 0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 Sb\n0.881248 0.436731 0.954767 Sb\n0.619842 0.447138 0.454627 Sb\n0.880158 0.947138 0.545373 Sb\n0.380158 0.552862 0.545373 Sb\n0.119842 0.052862 0.454627 Sb\n0.927519 0.325126 0.756575 Pb\n0.572481 0.825126 0.243425 Pb\n0.072481 0.674874 0.243425 Pb\n0.427519 0.174874 0.756575 Pb\n0.897458 0.807662 0.750249 Pb\n0.602542 0.307662 0.249751 Pb\n0.102542 0.192338 0.249751 Pb\n0.397458 0.692338 0.750249 Pb\n0.912629 0.567960 0.743843 Pb\n0.587371 0.067960 0.256157 Pb\n0.087371 0.432040 0.256157 Pb\n0.412629 0.932040 0.743843 Pb\n0.412640 0.437420 0.749857 Pb\n0.087360 0.937420 0.250143 Pb\n0.587360 0.562580 0.250143 Pb\n0.912640 0.062580 0.749857 Pb\n0.474345 0.200276 0.600264 S\n0.025655 0.700276 0.399736 S\n0.525655 0.799724 0.399736 S\n0.974345 0.299724 0.600264 S\n0.208125 0.699103 0.983787 S\n0.291875 0.199103 0.016213 S\n0.791875 0.300897 0.016213 S\n0.708125 0.800897 0.983787 S\n0.492682 0.669599 0.893646 S\n0.007318 0.169599 0.106354 S\n0.507318 0.330401 0.106354 S\n0.992682 0.830401 0.893646 S\n0.281574 0.293145 0.845779 S\n0.218426 0.793145 0.154221 S\n0.718426 0.706855 0.154221 S\n0.781574 0.206855 0.845779 S\n0.510061 0.148758 0.905934 S\n0.989939 0.648758 0.094066 S\n0.489939 0.851242 0.094066 S\n0.010061 0.351242 0.905934 S\n0.734369 0.335443 0.504076 S\n0.765631 0.835443 0.495924 S\n0.265631 0.664557 0.495924 S\n0.234369 0.164557 0.504076 S\n0.280398 0.813235 0.828884 S\n0.219602 0.313235 0.171116 S\n0.719602 0.186765 0.171116 S\n0.780398 0.686765 0.828884 S\n0.065520 0.190045 0.765875 S\n0.434480 0.690045 0.234125 S\n0.934480 0.809955 0.234125 S\n0.565520 0.309955 0.765875 S\n0.996196 0.788445 0.591970 S\n0.503804 0.288445 0.408030 S\n0.003804 0.211555 0.408030 S\n0.496196 0.711555 0.591970 S\n0.772629 0.687507 0.658437 S\n0.727371 0.187507 0.341563 S\n0.227371 0.312493 0.341563 S\n0.272629 0.812493 0.658437 S\n0.050933 0.694643 0.755474 S\n0.449067 0.194643 0.244526 S\n0.949067 0.305357 0.244526 S\n0.550933 0.805357 0.755474 S\n0.259698 0.321028 0.658788 S\n0.240302 0.821028 0.341212 S\n0.740302 0.678972 0.341212 S\n0.759698 0.178972 0.658788 S\n0.498692 0.462316 0.901990 S\n0.001308 0.962316 0.098010 S\n0.501308 0.537684 0.098010 S\n0.998692 0.037684 0.901990 S\n0.227003 0.909535 0.997241 S\n0.272997 0.409535 0.002759 S\n0.772997 0.090465 0.002759 S\n0.727003 0.590465 0.997241 S\n0.273235 0.540940 0.655838 S\n0.226765 0.040940 0.344162 S\n0.726765 0.459060 0.344162 S\n0.773235 0.959060 0.655838 S\n0.471107 0.942254 0.902417 S\n0.028893 0.442254 0.097583 S\n0.528893 0.057746 0.097583 S\n0.971107 0.557746 0.902417 S\n0.266492 0.076315 0.847814 S\n0.233508 0.576315 0.152186 S\n0.733508 0.923685 0.152186 S\n0.766492 0.423685 0.847814 S\n0.721445 0.543012 0.516619 S\n0.778555 0.043012 0.483381 S\n0.278555 0.456988 0.483381 S\n0.221445 0.956988 0.516619 S\n0.072777 0.444794 0.742552 S\n0.427223 0.944794 0.257448 S\n0.927223 0.555206 0.257448 S\n0.572777 0.055206 0.742552 S\n0.497282 0.411781 0.598911 S\n0.002718 0.911781 0.401089 S\n0.502718 0.588219 0.401089 S\n0.997282 0.088219 0.598911 S\n0.992677 0.582009 0.597127 S\n0.507323 0.082009 0.402873 S\n0.007323 0.417991 0.402873 S\n0.492677 0.917991 0.597127 S\n0.271882 0.552159 0.836711 S\n0.228118 0.052159 0.163289 S\n0.728118 0.447841 0.163289 S\n0.771882 0.947841 0.836711 S\n0.541904 0.563933 0.733412 S\n0.958096 0.063933 0.266588 S\n0.458096 0.436067 0.266588 S\n0.041904 0.936067 0.733412 S\n0.786266 0.428446 0.671489 S\n0.713734 0.928446 0.328511 S\n0.213734 0.571554 0.328511 S\n0.286266 0.071554 0.671489 S\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
"volume_molar": 15.254384251039498,
"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -796.58884941,
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"energy_uncorrected": -748.30084941,
"band_gap": 1.1056,
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"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
},
{
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