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{
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"results": [
{
"id": "mp-1029252",
"created_at": "2022-09-04T14:39:34.440330Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748289 -3.028125 0.000000\n1.748289 3.028125 0.000000\n0.000000 0.000000 39.630295\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.703780 Te\n0.333333 0.666667 0.047680 Te\n0.333333 0.666667 0.423127 Te\n0.333333 0.666667 0.140178 Te\n0.333333 0.666667 0.516186 Te\n0.000000 0.000000 0.611285 Te\n0.000000 0.000000 0.093922 Mo\n0.333333 0.666667 0.657553 Mo\n0.000000 0.000000 0.469642 W\n0.333333 0.666667 0.281798 W\n0.000000 0.000000 0.322763 Se\n0.000000 0.000000 0.240835 Se\n",
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{
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"created_at": "2022-09-04T14:39:21.119116Z",
"structure_string": "Ba2 La2 Ag2 Te6\n1.0\n2.315773 -7.620681 0.000000\n2.315773 7.620681 0.000000\n0.000000 0.000000 11.888453\nBa La Ag Te\n2 2 2 6\ndirect\n0.249995 0.750005 0.250000 Ba\n0.750005 0.249995 0.750000 Ba\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 La\n0.533001 0.466999 0.250000 Ag\n0.466999 0.533001 0.750000 Ag\n0.642600 0.357400 0.059682 Te\n0.357400 0.642600 0.940318 Te\n0.357400 0.642600 0.559682 Te\n0.642600 0.357400 0.440318 Te\n0.921547 0.078453 0.250000 Te\n0.078453 0.921547 0.750000 Te\n",
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"spacegroup": 63
},
{
"id": "mp-1185098",
"created_at": "2022-09-04T14:40:36.569111Z",
"structure_string": "La5 Mg1\n1.0\n1.865142 -9.423437 0.000000\n1.865142 9.423437 0.000000\n0.000000 0.000000 5.968594\nLa Mg\n5 1\ndirect\n0.994547 0.005453 0.000000 La\n0.326587 0.673413 0.000000 La\n0.667689 0.332311 0.000000 La\n0.443423 0.556577 0.500000 La\n0.121612 0.878388 0.500000 La\n0.779480 0.220520 0.500000 Mg\n",
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"spacegroup": 38
},
{
"id": "mp-1186487",
"created_at": "2022-09-04T14:43:04.338703Z",
"structure_string": "Pr2 Sm6\n1.0\n3.667398 -6.352119 0.000000\n3.667398 6.352119 0.000000\n0.000000 0.000000 6.004412\nPr Sm\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.166052 0.332104 0.250000 Sm\n0.667896 0.833948 0.250000 Sm\n0.166052 0.833948 0.250000 Sm\n0.833948 0.667896 0.750000 Sm\n0.332104 0.166052 0.750000 Sm\n0.833948 0.166052 0.750000 Sm\n",
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"formula_full": "Pr2 Sm6",
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"spacegroup": 194
},
{
"id": "mp-1025876",
"created_at": "2022-09-04T14:42:24.450285Z",
"structure_string": "Te2 Mo3 Se4\n1.0\n1.700620 -2.945561 0.000000\n1.700620 2.945561 0.000000\n0.000000 0.000000 31.414335\nTe Mo Se\n2 3 4\ndirect\n0.333333 0.666667 0.518639 Te\n0.333333 0.666667 0.637980 Te\n0.000000 0.000000 0.115649 Mo\n0.000000 0.000000 0.578328 Mo\n0.333333 0.666667 0.346970 Mo\n0.000000 0.000000 0.399489 Se\n0.333333 0.666667 0.063148 Se\n0.333333 0.666667 0.168163 Se\n0.000000 0.000000 0.294474 Se\n",
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"formula_full": "Te2 Mo3 Se4",
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"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:35:44.896000Z",
"spacegroup": 156
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{
"id": "mp-11118",
"created_at": "2022-09-04T14:42:04.456375Z",
"structure_string": "Cs2 Pr2 Cd2 Se6\n1.0\n2.217149 -8.191190 0.000000\n2.217149 8.191190 0.000000\n0.000000 0.000000 11.553239\nCs Pr Cd Se\n2 2 2 6\ndirect\n0.744935 0.255065 0.250000 Cs\n0.255065 0.744935 0.750000 Cs\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.536653 0.463347 0.750000 Cd\n0.463347 0.536653 0.250000 Cd\n0.619465 0.380535 0.554196 Se\n0.380535 0.619465 0.445804 Se\n0.380535 0.619465 0.054196 Se\n0.938117 0.061883 0.750000 Se\n0.061883 0.938117 0.250000 Se\n0.619465 0.380535 0.945804 Se\n",
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],
"chemical_system": "Cd-Cs-Pr-Se",
"density": 4.931330045748284,
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"volume": 419.63879690257176,
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"formula_full": "Cs2 Pr2 Cd2 Se6",
"formula_reduced": "CsPrCdSe3",
"formula_anonymous": "ABCD3",
"energy": -53.28674275,
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"updated_at": "2021-11-28T01:35:34.915000Z",
"spacegroup": 63
},
{
"id": "mp-1029281",
"created_at": "2022-09-04T14:45:24.681345Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748269 -3.028091 0.000000\n1.748269 3.028091 0.000000\n0.000000 0.000000 39.635050\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.704064 Te\n0.333333 0.666667 0.047683 Te\n0.333333 0.666667 0.423416 Te\n0.333333 0.666667 0.140172 Te\n0.333333 0.666667 0.515895 Te\n0.000000 0.000000 0.611008 Te\n0.000000 0.000000 0.093921 Mo\n0.000000 0.000000 0.469644 Mo\n0.333333 0.666667 0.281797 W\n0.333333 0.666667 0.657552 W\n0.000000 0.000000 0.322761 Se\n0.000000 0.000000 0.240835 Se\n",
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"elements": [
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"W",
"Se"
],
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"density": 5.86849975072053,
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"volume": 419.6493794842127,
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"formula_full": "Te6 Mo2 W2 Se2",
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"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:37:10.957000Z",
"spacegroup": 156
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{
"id": "mp-1196259",
"created_at": "2022-09-04T14:43:14.629029Z",
"structure_string": "Sb4 W20 Br60\n1.0\n9.912876 0.000000 0.000000\n0.275669 15.338856 0.000000\n3.219649 0.514805 19.319368\nSb W Br\n4 20 60\ndirect\n0.649168 0.366581 0.983444 Sb\n0.350832 0.633419 0.016556 Sb\n0.316928 0.070493 0.001818 Sb\n0.683072 0.929507 0.998182 Sb\n0.929676 0.739975 0.788079 W\n0.070324 0.260025 0.211921 W\n0.898896 0.745530 0.655633 W\n0.101104 0.254470 0.344367 W\n0.050854 0.622845 0.701153 W\n0.949146 0.377155 0.298847 W\n0.199742 0.737137 0.749568 W\n0.800258 0.262863 0.250432 W\n0.051785 0.860569 0.702474 W\n0.948215 0.139431 0.297526 W\n0.401569 0.239178 0.750022 W\n0.598431 0.760822 0.249978 W\n0.509906 0.157833 0.636215 W\n0.490094 0.842167 0.363785 W\n0.508431 0.329442 0.636500 W\n0.491569 0.670558 0.363500 W\n0.243004 0.327109 0.675683 W\n0.756996 0.672891 0.324317 W\n0.244091 0.158140 0.676458 W\n0.755909 0.841860 0.323542 W\n0.783806 0.619801 0.740889 Br\n0.216194 0.380199 0.259111 Br\n0.077899 0.611382 0.832172 Br\n0.922101 0.388618 0.167828 Br\n0.081167 0.859074 0.833338 Br\n0.918833 0.140926 0.166662 Br\n0.784857 0.867217 0.740335 Br\n0.215143 0.132783 0.259665 Br\n0.025218 0.632206 0.572294 Br\n0.974782 0.367794 0.427706 Br\n0.310815 0.625977 0.660323 Br\n0.689185 0.374023 0.339677 Br\n0.312233 0.854943 0.663571 Br\n0.687767 0.145057 0.336429 Br\n0.026028 0.862591 0.573737 Br\n0.973972 0.137409 0.426263 Br\n0.765615 0.740994 0.905943 Br\n0.234385 0.259006 0.094057 Br\n0.688416 0.748568 0.597319 Br\n0.311584 0.251432 0.402681 Br\n0.038462 0.446577 0.700346 Br\n0.961538 0.553423 0.299654 Br\n0.401915 0.727671 0.815151 Br\n0.598085 0.272329 0.184849 Br\n0.042006 0.038412 0.703320 Br\n0.957994 0.961588 0.296680 Br\n0.669868 0.239874 0.709578 Br\n0.330132 0.760126 0.290422 Br\n0.393639 0.411344 0.749873 Br\n0.606361 0.588656 0.250127 Br\n0.131485 0.240612 0.788588 Br\n0.868515 0.759388 0.211412 Br\n0.398548 0.066500 0.748921 Br\n0.601452 0.933500 0.251079 Br\n0.605912 0.247299 0.526987 Br\n0.394088 0.752701 0.473013 Br\n0.347280 0.408545 0.563358 Br\n0.652720 0.591455 0.436642 Br\n0.086572 0.245840 0.606247 Br\n0.913428 0.754160 0.393753 Br\n0.350458 0.084817 0.563981 Br\n0.649542 0.915183 0.436019 Br\n0.435561 0.232226 0.878367 Br\n0.564439 0.767774 0.121633 Br\n0.698660 0.043652 0.611558 Br\n0.301340 0.956348 0.388442 Br\n0.690493 0.445871 0.612435 Br\n0.309507 0.554129 0.387565 Br\n0.715182 0.424542 0.859174 Br\n0.284818 0.575458 0.140826 Br\n0.681371 0.508614 0.044181 Br\n0.318629 0.491386 0.955819 Br\n0.879247 0.295665 0.993044 Br\n0.120753 0.704335 0.006956 Br\n0.393386 0.932093 0.929335 Br\n0.606614 0.067907 0.070665 Br\n0.102494 0.089465 0.945841 Br\n0.897506 0.910535 0.054159 Br\n0.223734 0.978842 0.111461 Br\n0.776266 0.021158 0.888539 Br\n",
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"formula_full": "Sb4 W20 Br60",
"formula_reduced": "Sb(WBr3)5",
"formula_anonymous": "AB5C15",
"energy": -448.8402746,
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{
"id": "mp-1028843",
"created_at": "2022-09-04T14:39:20.564281Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.747734 -3.027164 0.000000\n1.747734 3.027164 0.000000\n0.000000 0.000000 39.662101\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328015 Te\n0.000000 0.000000 0.704017 Te\n0.333333 0.666667 0.423430 Te\n0.333333 0.666667 0.515887 Te\n0.000000 0.000000 0.235545 Te\n0.000000 0.000000 0.611077 Te\n0.000000 0.000000 0.469661 Mo\n0.333333 0.666667 0.281772 Mo\n0.000000 0.000000 0.093932 W\n0.333333 0.666667 0.657566 W\n0.333333 0.666667 0.052984 Se\n0.333333 0.666667 0.134861 Se\n",
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"formula_full": "Te6 Mo2 W2 Se2",
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"spacegroup": 156
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{
"id": "mp-1007907",
"created_at": "2022-09-04T14:47:00.984382Z",
"structure_string": "Er1 Tl1 Te2\n1.0\n8.293765 -2.219996 0.000000\n8.293765 2.219996 0.000000\n7.699538 0.000000 3.798952\nEr Tl Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Tl\n0.736647 0.736647 0.736647 Te\n0.263353 0.263353 0.263353 Te\n",
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{
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"structure_string": "K2 Hg1 Au1\n1.0\n0.000000 4.120249 4.120249\n4.120249 0.000000 4.120249\n4.120249 4.120249 0.000000\nK Hg Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Au\n",
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"id": "mp-541875",
"created_at": "2022-09-04T14:43:39.658798Z",
"structure_string": "K12 Sn4 Se12\n1.0\n13.026131 0.000000 0.000000\n0.000000 9.051928 0.000000\n0.000000 4.023392 8.305900\nK Sn Se\n12 4 12\ndirect\n0.931342 0.712072 0.775651 K\n0.431342 0.787928 0.224349 K\n0.068658 0.287928 0.224349 K\n0.568658 0.212072 0.775651 K\n0.835481 0.986388 0.001198 K\n0.335481 0.513612 0.998802 K\n0.164519 0.013612 0.998802 K\n0.664519 0.486388 0.001198 K\n0.787822 0.188544 0.441128 K\n0.287822 0.311456 0.558872 K\n0.212178 0.811456 0.558872 K\n0.712178 0.688544 0.441128 K\n0.991962 0.371151 0.659892 Sn\n0.491962 0.128849 0.340108 Sn\n0.008038 0.628849 0.340108 Sn\n0.508038 0.871151 0.659892 Sn\n0.809094 0.379750 0.758101 Se\n0.309094 0.120250 0.241899 Se\n0.190906 0.620250 0.241899 Se\n0.690906 0.879750 0.758101 Se\n0.028910 0.096024 0.654109 Se\n0.528910 0.403976 0.345891 Se\n0.971090 0.903976 0.345891 Se\n0.471090 0.596024 0.654109 Se\n0.128814 0.430273 0.828090 Se\n0.628814 0.069727 0.171910 Se\n0.871186 0.569727 0.171910 Se\n0.371186 0.930273 0.828090 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Sn",
"Se"
],
"chemical_system": "K-Se-Sn",
"density": 3.2071650084037073,
"density_atomic": 0.028590042501842945,
"volume": 979.3619578633047,
"volume_molar": 21.06376987586432,
"formula_full": "K12 Sn4 Se12",
"formula_reduced": "K3SnSe3",
"formula_anonymous": "AB3C3",
"energy": -105.01248549,
"energy_per_atom": -3.750445910357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.34848549,
"band_gap": 1.5211,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.753000Z",
"spacegroup": 14
}
]
}