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{
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"results": [
{
"id": "mp-755674",
"created_at": "2022-09-04T14:46:16.131327Z",
"structure_string": "Li4 V1 Te3 O12\n1.0\n8.748330 0.000000 0.000000\n0.000000 5.048035 0.000000\n0.000000 0.272823 5.216778\nLi V Te O\n4 1 3 12\ndirect\n0.295649 0.000000 0.000000 Li\n0.148554 0.500000 0.000000 Li\n0.701483 0.000000 0.500000 Li\n0.813120 0.500000 0.500000 Li\n0.897184 0.000000 0.000000 V\n0.600798 0.500000 0.000000 Te\n0.075555 0.000000 0.500000 Te\n0.399087 0.500000 0.500000 Te\n0.750476 0.261367 0.855199 O\n0.438214 0.284714 0.853659 O\n0.060753 0.204145 0.810874 O\n0.584430 0.699333 0.669030 O\n0.905205 0.806510 0.680284 O\n0.224669 0.777829 0.679303 O\n0.224669 0.222171 0.320697 O\n0.905205 0.193490 0.319716 O\n0.584430 0.300667 0.330970 O\n0.060753 0.795855 0.189126 O\n0.438214 0.715286 0.146341 O\n0.750476 0.738633 0.144801 O\n",
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"formula_full": "Li4 V1 Te3 O12",
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"spacegroup": 3
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{
"id": "mp-31406",
"created_at": "2022-09-04T14:46:16.141830Z",
"structure_string": "Bi2 Te1 Se2\n1.0\n10.637359 -2.138533 0.000000\n10.637359 2.138533 0.000000\n10.207429 0.000000 3.679013\nBi Te Se\n2 1 2\ndirect\n0.599374 0.599374 0.599374 Bi\n0.400626 0.400626 0.400626 Bi\n0.000000 0.000000 0.000000 Te\n0.218198 0.218198 0.218198 Se\n0.781802 0.781802 0.781802 Se\n",
"nsites": 5,
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"elements": [
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"Te",
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"chemical_system": "Bi-Se-Te",
"density": 6.9789527076527875,
"density_atomic": 0.029871629458396224,
"volume": 167.38290112240983,
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"formula_full": "Bi2 Te1 Se2",
"formula_reduced": "Bi2TeSe2",
"formula_anonymous": "AB2C2",
"energy": -20.81071285,
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"updated_at": "2021-11-28T01:37:28.495000Z",
"spacegroup": 166
},
{
"id": "mp-989555",
"created_at": "2022-09-04T14:46:16.146447Z",
"structure_string": "Tl2 In1 Ga1 F6\n1.0\n0.000000 4.535597 4.535597\n4.535597 0.000000 4.535597\n4.535597 4.535597 0.000000\nTl In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ga\n0.286546 0.713454 0.713454 F\n0.286546 0.713454 0.286546 F\n0.713454 0.286546 0.713454 F\n0.713454 0.713454 0.286546 F\n0.286546 0.286546 0.713454 F\n0.713454 0.286546 0.286546 F\n",
"nsites": 10,
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"elements": [
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"In",
"Ga",
"F"
],
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"density": 6.293875756726659,
"density_atomic": 0.0535878861769302,
"volume": 186.60933866626448,
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"formula_full": "Tl2 In1 Ga1 F6",
"formula_reduced": "Tl2InGaF6",
"formula_anonymous": "ABC2D6",
"energy": -45.82523317,
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"updated_at": "2021-11-28T01:37:31.448000Z",
"spacegroup": 225
},
{
"id": "mp-1072956",
"created_at": "2022-09-04T14:46:16.150828Z",
"structure_string": "Mg2 F4\n1.0\n3.092330 0.000000 0.000000\n0.000000 4.643975 0.000000\n0.000000 0.000000 4.734953\nMg F\n2 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.785832 0.179816 F\n0.500000 0.214168 0.820184 F\n0.000000 0.285832 0.320184 F\n0.000000 0.714168 0.679816 F\n",
"nsites": 6,
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"elements": [
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"F"
],
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"density": 3.042904711972172,
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"volume": 67.9972547545853,
"volume_molar": 6.824817323761533,
"formula_full": "Mg2 F4",
"formula_reduced": "MgF2",
"formula_anonymous": "AB2",
"energy": -33.80812084,
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"updated_at": "2021-11-28T01:37:32.038000Z",
"spacegroup": 58
},
{
"id": "mp-1037436",
"created_at": "2022-09-04T14:46:16.154998Z",
"structure_string": "Y1 Mg30 Cd1 O32\n1.0\n8.648656 0.000000 0.000000\n0.000000 8.648656 0.000000\n0.000000 0.000000 8.694971\nY Mg Cd O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.258584 0.255085 Mg\n0.000000 0.258584 0.744915 Mg\n0.000000 0.741416 0.255085 Mg\n0.000000 0.741416 0.744915 Mg\n0.500000 0.251031 0.251027 Mg\n0.500000 0.251031 0.748973 Mg\n0.500000 0.748969 0.251027 Mg\n0.500000 0.748969 0.748973 Mg\n0.258584 0.000000 0.255085 Mg\n0.258584 0.000000 0.744915 Mg\n0.251031 0.500000 0.251027 Mg\n0.251031 0.500000 0.748973 Mg\n0.741416 0.000000 0.255085 Mg\n0.741416 0.000000 0.744915 Mg\n0.748969 0.500000 0.251027 Mg\n0.748969 0.500000 0.748973 Mg\n0.256471 0.256471 0.000000 Mg\n0.252772 0.252772 0.500000 Mg\n0.256471 0.743529 0.000000 Mg\n0.252772 0.747228 0.500000 Mg\n0.743529 0.256471 0.000000 Mg\n0.747228 0.252772 0.500000 Mg\n0.743529 0.743529 0.000000 Mg\n0.747228 0.747228 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.259757 0.000000 0.000000 O\n0.267805 0.000000 0.500000 O\n0.251718 0.500000 0.000000 O\n0.252738 0.500000 0.500000 O\n0.740243 0.000000 0.000000 O\n0.732195 0.000000 0.500000 O\n0.748282 0.500000 0.000000 O\n0.747262 0.500000 0.500000 O\n0.249346 0.249346 0.249299 O\n0.249346 0.249346 0.750701 O\n0.249346 0.750654 0.249299 O\n0.249346 0.750654 0.750701 O\n0.750654 0.249346 0.249299 O\n0.750654 0.249346 0.750701 O\n0.750654 0.750654 0.249299 O\n0.750654 0.750654 0.750701 O\n0.000000 0.000000 0.247020 O\n0.000000 0.000000 0.752980 O\n0.000000 0.500000 0.247945 O\n0.000000 0.500000 0.752055 O\n0.500000 0.000000 0.247945 O\n0.500000 0.000000 0.752055 O\n0.500000 0.500000 0.248975 O\n0.500000 0.500000 0.751025 O\n0.000000 0.259757 0.000000 O\n0.000000 0.267805 0.500000 O\n0.000000 0.740243 0.000000 O\n0.000000 0.732195 0.500000 O\n0.500000 0.251718 0.000000 O\n0.500000 0.252738 0.500000 O\n0.500000 0.748282 0.000000 O\n0.500000 0.747262 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-O-Y",
"density": 3.682847817232886,
"density_atomic": 0.09840441623547155,
"volume": 650.3773148438241,
"volume_molar": 6.11978708921929,
"formula_full": "Y1 Mg30 Cd1 O32",
"formula_reduced": "YMg30CdO32",
"formula_anonymous": "ABC30D32",
"energy": -402.99574428,
"energy_per_atom": -6.296808504375,
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"updated_at": "2021-11-28T01:37:31.986000Z",
"spacegroup": 123
},
{
"id": "mp-551456",
"created_at": "2022-09-04T14:46:16.161662Z",
"structure_string": "Ba2 Cu1 Cl1 O2\n1.0\n9.689505 -2.165161 0.000000\n9.689505 2.165161 0.000000\n9.205691 0.000000 3.718830\nBa Cu Cl O\n2 1 1 2\ndirect\n0.745134 0.745134 0.745134 Ba\n0.254866 0.254866 0.254866 Ba\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cl\n0.563016 0.563016 0.563016 O\n0.436984 0.436984 0.436984 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Cu-O",
"density": 4.316923936472801,
"density_atomic": 0.03845237260818744,
"volume": 156.03718556296457,
"volume_molar": 15.661298254240206,
"formula_full": "Ba2 Cu1 Cl1 O2",
"formula_reduced": "Ba2CuClO2",
"formula_anonymous": "ABC2D2",
"energy": -34.38026905,
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"updated_at": "2021-11-28T01:37:31.971000Z",
"spacegroup": 166
},
{
"id": "mp-605166",
"created_at": "2022-09-04T14:46:16.163416Z",
"structure_string": "K4 Dy4 H8 C8 S4 O36\n1.0\n8.651539 0.000000 0.000000\n0.000000 6.597088 0.000000\n0.000000 5.586695 13.792716\nK Dy H C S O\n4 4 8 8 4 36\ndirect\n0.655078 0.036745 0.695808 K\n0.844922 0.036745 0.195808 K\n0.155078 0.963255 0.804192 K\n0.344922 0.963255 0.304192 K\n0.738645 0.334578 0.411146 Dy\n0.238645 0.665422 0.088854 Dy\n0.761355 0.334578 0.911146 Dy\n0.261355 0.665422 0.588854 Dy\n0.544691 0.034826 0.073324 H\n0.044691 0.965174 0.426676 H\n0.468894 0.733250 0.921895 H\n0.455309 0.965174 0.926676 H\n0.968894 0.266750 0.578105 H\n0.955309 0.034826 0.573324 H\n0.531106 0.266750 0.078105 H\n0.031106 0.733250 0.421895 H\n0.970769 0.631579 0.732119 C\n0.029231 0.368421 0.267881 C\n0.966182 0.412099 0.719785 C\n0.033818 0.587901 0.280215 C\n0.466182 0.587901 0.780215 C\n0.529231 0.631579 0.232119 C\n0.533818 0.412099 0.219785 C\n0.470769 0.368421 0.767881 C\n0.162926 0.256563 0.977714 S\n0.662926 0.743437 0.522286 S\n0.337074 0.256563 0.477714 S\n0.837074 0.743437 0.022286 S\n0.770671 0.955343 0.955676 O\n0.443445 0.778791 0.173154 O\n0.767063 0.563473 0.998275 O\n0.732937 0.563473 0.498275 O\n0.892721 0.649387 0.800559 O\n0.056555 0.778791 0.673154 O\n0.444268 0.391939 0.155438 O\n0.906315 0.179852 0.549543 O\n0.943445 0.221209 0.326846 O\n0.107279 0.350613 0.199441 O\n0.695290 0.709776 0.623994 O\n0.123300 0.732471 0.225111 O\n0.392721 0.350613 0.699441 O\n0.991282 0.252515 0.993881 O\n0.593685 0.179852 0.049543 O\n0.376700 0.732471 0.725111 O\n0.623300 0.267529 0.274889 O\n0.804710 0.709776 0.123994 O\n0.093685 0.820148 0.450457 O\n0.304710 0.290224 0.376006 O\n0.944268 0.608061 0.344562 O\n0.607279 0.649387 0.300559 O\n0.267063 0.436527 0.501725 O\n0.729329 0.955343 0.455676 O\n0.055732 0.391939 0.655438 O\n0.555732 0.608061 0.844562 O\n0.232937 0.436527 0.001725 O\n0.270671 0.044657 0.544324 O\n0.876700 0.267529 0.774889 O\n0.508718 0.252515 0.493881 O\n0.008718 0.747485 0.006119 O\n0.229329 0.044657 0.044324 O\n0.195290 0.290224 0.876006 O\n0.406315 0.820148 0.950457 O\n0.556555 0.221209 0.826846 O\n0.491282 0.747485 0.506119 O\n",
"nsites": 64,
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"density": 3.4061769980943186,
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"volume": 787.218770795723,
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"formula_full": "K4 Dy4 H8 C8 S4 O36",
"formula_reduced": "KDyH2C2SO9",
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"energy": -455.89033058,
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"updated_at": "2021-11-28T01:37:26.793000Z",
"spacegroup": 14
},
{
"id": "mp-759115",
"created_at": "2022-09-04T14:46:16.191220Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n5.558423 -3.227072 0.000000\n5.558423 3.227072 0.000000\n3.684871 0.000000 5.266097\nLi Mn O F\n1 5 3 5\ndirect\n0.246755 0.246755 0.246755 Li\n0.016336 0.016336 0.016336 Mn\n0.621513 0.621513 0.110101 Mn\n0.110101 0.621513 0.621513 Mn\n0.631858 0.631858 0.631858 Mn\n0.621513 0.110101 0.621513 Mn\n0.868446 0.868446 0.405110 O\n0.405110 0.868446 0.868446 O\n0.868446 0.405110 0.868446 O\n0.375755 0.375755 0.375755 F\n0.382398 0.844639 0.382398 F\n0.382398 0.382398 0.844639 F\n0.844639 0.382398 0.382398 F\n0.874731 0.874731 0.874731 F\n",
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"elements": [
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],
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"density": 3.7322602395469837,
"density_atomic": 0.0741052431513433,
"volume": 188.92050554922474,
"volume_molar": 8.12647054905566,
"formula_full": "Li1 Mn5 O3 F5",
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{
"id": "mp-1188705",
"created_at": "2022-09-04T14:46:16.164801Z",
"structure_string": "Hg3 C3 N3 Cl9\n1.0\n3.986474 -6.904776 0.000000\n3.986474 6.904776 0.000000\n0.000000 0.000000 9.814927\nHg C N Cl\n3 3 3 9\ndirect\n0.689479 0.018137 0.498567 Hg\n0.981863 0.671342 0.165233 Hg\n0.328658 0.310521 0.831900 Hg\n0.281639 0.276531 0.294946 C\n0.723469 0.005107 0.961613 C\n0.994893 0.718361 0.628279 C\n0.336542 0.388434 0.385557 N\n0.611566 0.948108 0.052224 N\n0.051892 0.663458 0.718890 N\n0.515145 0.747283 0.637201 Cl\n0.252717 0.767863 0.303867 Cl\n0.232137 0.484855 0.970534 Cl\n0.199578 0.974603 0.976927 Cl\n0.025397 0.224975 0.643594 Cl\n0.775025 0.800422 0.310261 Cl\n0.754223 0.268885 0.346005 Cl\n0.731115 0.485338 0.012671 Cl\n0.514662 0.245777 0.679338 Cl\n",
"nsites": 18,
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"elements": [
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"density": 3.06983591889793,
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{
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{
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},
{
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"created_at": "2022-09-04T14:46:16.185321Z",
"structure_string": "Ba2 La4 Se8\n1.0\n-4.669130 4.669130 4.640119\n4.669130 -4.669130 4.640119\n4.669130 4.669130 -4.640119\nBa La Se\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.998651 0.375000 0.123651 La\n0.625000 0.748651 0.623651 La\n0.251349 0.875000 0.876349 La\n0.125000 0.001349 0.376349 La\n0.516426 0.106130 0.746289 Se\n0.893870 0.640159 0.410296 Se\n0.356130 0.266426 0.246289 Se\n0.733574 0.979863 0.089704 Se\n0.890159 0.643870 0.910296 Se\n0.229863 0.483574 0.589704 Se\n0.359841 0.770137 0.253711 Se\n0.020137 0.109841 0.753711 Se\n",
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"formula_full": "Ba2 La4 Se8",
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]
}