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{
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{
"id": "jvasp-101074",
"created_at": "2022-09-04T14:36:41.902561Z",
"updated_at": "2022-09-04T14:36:41.902580Z",
"structure_string": "Zn1 Cd1 Te2\n1.0\n4.328544 0.010095 6.552393\n1.976364 3.851023 6.552393\n0.016484 0.010095 7.853017\nZn Cd Te\n1 1 2\ndirect\n0.499402 0.499401 0.499405 Zn\n0.001599 0.001599 0.001599 Cd\n0.129512 0.129512 0.129513 Te\n0.619485 0.619483 0.619487 Te\n",
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{
"id": "jvasp-105070",
"created_at": "2022-09-04T14:36:51.984184Z",
"updated_at": "2022-09-04T14:36:51.984210Z",
"structure_string": "Na2 Al1 Hg1 Br6\n1.0\n6.654774 -0.000000 3.842136\n2.218258 6.274181 3.842136\n-0.000000 -0.000000 7.684271\nNa Al Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500001 Hg\n0.767789 0.232211 0.232212 Br\n0.232211 0.232211 0.767789 Br\n0.232211 0.767789 0.767789 Br\n0.232211 0.767789 0.232212 Br\n0.767789 0.232211 0.767790 Br\n0.767789 0.767789 0.232212 Br\n",
"nsites": 10,
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"elements": [
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"formula_full": "Na2 Al1 Hg1 Br6",
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{
"id": "jvasp-101567",
"created_at": "2022-09-04T14:36:40.160910Z",
"updated_at": "2022-09-04T14:36:40.160934Z",
"structure_string": "Ho2 Br4\n1.0\n7.197213 -0.000000 0.000000\n0.000000 7.197213 0.000000\n-0.000000 -0.000000 3.611928\nHo Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.280208 0.280208 -0.000000 Br\n0.719792 0.719792 -0.000000 Br\n0.219792 0.780208 0.500000 Br\n0.780208 0.219792 0.500000 Br\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.764276923392705,
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"volume": 187.09741879113915,
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"formula_full": "Ho2 Br4",
"formula_reduced": "HoBr2",
"formula_anonymous": "AB2",
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"spacegroup": 136
},
{
"id": "jvasp-102418",
"created_at": "2022-09-04T14:36:41.912178Z",
"updated_at": "2022-09-04T14:36:41.912188Z",
"structure_string": "Rb2 In2 Cl6\n1.0\n6.674939 -0.000000 3.853778\n2.224980 6.293192 3.853778\n0.000000 -0.000000 7.707555\nRb In Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 In\n0.000000 0.000000 0.000000 In\n0.766257 0.233743 0.233744 Cl\n0.233743 0.233743 0.766257 Cl\n0.233743 0.766257 0.766258 Cl\n0.233743 0.766257 0.233744 Cl\n0.766257 0.233743 0.766258 Cl\n0.766257 0.766257 0.233744 Cl\n",
"nsites": 10,
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"elements": [
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"In",
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],
"chemical_system": "Cl-In-Rb",
"density": 3.1454282428028524,
"density_atomic": 0.03088624303295581,
"volume": 323.76874032008163,
"volume_molar": 19.497809278954186,
"formula_full": "Rb2 In2 Cl6",
"formula_reduced": "RbInCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-2676",
"created_at": "2022-09-04T14:36:51.977787Z",
"updated_at": "2022-09-04T14:36:51.977806Z",
"structure_string": "Mg1 Pd1 F6\n1.0\n4.420844 0.027285 3.069558\n1.620109 4.113375 3.069558\n0.039808 0.027286 5.381865\nMg Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pd\n0.392889 0.096589 0.757547 F\n0.096589 0.757549 0.392888 F\n0.242452 0.607113 0.903410 F\n0.903411 0.242452 0.607111 F\n0.607111 0.903412 0.242452 F\n0.757547 0.392888 0.096590 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.193803042759478,
"density_atomic": 0.08256340310555044,
"volume": 96.89523080550188,
"volume_molar": 7.293958986042757,
"formula_full": "Mg1 Pd1 F6",
"formula_reduced": "MgPdF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-99594",
"created_at": "2022-09-04T14:36:47.115450Z",
"updated_at": "2022-09-04T14:36:47.115460Z",
"structure_string": "Na2 Y1 Cu1 Br6\n1.0\n6.586736 -0.000000 3.802854\n2.195579 6.210034 3.802854\n-0.000000 -0.000000 7.605707\nNa Y Cu Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Y\n0.500001 0.500000 0.500000 Cu\n0.743888 0.256113 0.256112 Br\n0.256113 0.256113 0.743887 Br\n0.256114 0.743886 0.743887 Br\n0.256114 0.743886 0.256113 Br\n0.743888 0.256113 0.743887 Br\n0.743888 0.743886 0.256112 Br\n",
"nsites": 10,
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"elements": [
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"Y",
"Cu",
"Br"
],
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"density": 3.6181146495376626,
"density_atomic": 0.0321437228066455,
"volume": 311.1027325662654,
"volume_molar": 18.73504446334686,
"formula_full": "Na2 Y1 Cu1 Br6",
"formula_reduced": "Na2YCuBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-100891",
"created_at": "2022-09-04T14:37:02.882376Z",
"updated_at": "2022-09-04T14:37:02.882402Z",
"structure_string": "Na2 Cu1 Bi1 Cl6\n1.0\n6.314300 -0.000000 3.645563\n2.104767 5.953179 3.645563\n-0.000000 -0.000000 7.291125\nNa Cu Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738012 0.261988 0.261988 Cl\n0.261988 0.261988 0.738012 Cl\n0.261989 0.738012 0.738012 Cl\n0.261989 0.738012 0.261988 Cl\n0.738012 0.261988 0.738012 Cl\n0.738012 0.738012 0.261988 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl-Cu-Na",
"density": 3.2185335308332643,
"density_atomic": 0.03648642420500916,
"volume": 274.0745419121427,
"volume_molar": 16.505154701274428,
"formula_full": "Na2 Cu1 Bi1 Cl6",
"formula_reduced": "Na2CuBiCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-104514",
"created_at": "2022-09-04T14:36:40.105095Z",
"updated_at": "2022-09-04T14:36:40.105115Z",
"structure_string": "K2 Tb1 Ag1 Cl6\n1.0\n6.485946 -0.000000 3.744663\n2.161982 6.115008 3.744663\n-0.000000 -0.000000 7.489325\nTb K Ag Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.752522 0.247478 0.247478 Cl\n0.247478 0.247478 0.752522 Cl\n0.247478 0.752522 0.752522 Cl\n0.247478 0.752522 0.247478 Cl\n0.752522 0.247478 0.752522 Cl\n0.752522 0.752522 0.247478 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 3.117762672740554,
"density_atomic": 0.033665646948149996,
"volume": 297.038699877102,
"volume_molar": 17.88808861827303,
"formula_full": "K2 Tb1 Ag1 Cl6",
"formula_reduced": "K2TbAgCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-2769",
"created_at": "2022-09-04T14:36:41.956184Z",
"updated_at": "2022-09-04T14:36:41.956192Z",
"structure_string": "Sn2 F6\n1.0\n5.362497 -0.000000 3.096039\n1.787499 5.055810 3.096039\n-0.000000 -0.000000 6.192078\nSn F\n2 6\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.270924 0.729077 0.729077 F\n0.270924 0.729077 0.270923 F\n0.729077 0.270923 0.270923 F\n0.729077 0.729077 0.270923 F\n0.270923 0.270923 0.729077 F\n0.729077 0.270923 0.729077 F\n",
"nsites": 8,
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"density_atomic": 0.04765360512649911,
"volume": 167.87816952701817,
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"formula_full": "Sn2 F6",
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"spacegroup": 225
},
{
"id": "jvasp-100420",
"created_at": "2022-09-04T14:36:41.965227Z",
"updated_at": "2022-09-04T14:36:41.965256Z",
"structure_string": "Cd5 Te1 S4\n1.0\n4.240210 -0.004975 -14.698876\n-0.089502 4.239268 -14.698876\n0.004876 0.004975 15.298246\nCd Te S\n5 1 4\ndirect\n0.810176 0.810177 0.000001 Cd\n0.189825 0.189825 0.000000 Cd\n0.594488 0.594489 0.000001 Cd\n0.000000 0.000000 0.000000 Cd\n0.405513 0.405513 0.000001 Cd\n0.750001 0.250000 0.500001 Te\n0.141962 0.641961 0.500001 S\n0.547267 0.047266 0.500000 S\n0.952734 0.452734 0.500001 S\n0.358039 0.858039 0.500001 S\n",
"nsites": 10,
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],
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"volume": 275.60588439335265,
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"formula_full": "Cd5 Te1 S4",
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},
{
"id": "jvasp-104585",
"created_at": "2022-09-04T14:36:46.070750Z",
"updated_at": "2022-09-04T14:36:46.070777Z",
"structure_string": "K3 Rb1\n1.0\n5.916436 -0.260388 -5.491160\n-1.301173 5.777454 -5.491160\n0.217826 0.260388 8.069052\nK Rb\n3 1\ndirect\n0.750001 0.250000 0.500000 K\n0.250001 0.750000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Rb\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.013763493469572776,
"volume": 290.62388911963944,
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},
{
"id": "jvasp-100895",
"created_at": "2022-09-04T14:36:41.979147Z",
"updated_at": "2022-09-04T14:36:41.979166Z",
"structure_string": "K2 Na1 Sc1 Br6\n1.0\n6.664718 -0.000000 3.847877\n2.221573 6.283556 3.847877\n-0.000000 -0.000000 7.695753\nK Na Sc Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.758060 0.241940 0.241940 Br\n0.241940 0.241940 0.758060 Br\n0.241940 0.758060 0.758060 Br\n0.241940 0.758060 0.241941 Br\n0.758060 0.241940 0.758060 Br\n0.758059 0.758060 0.241941 Br\n",
"nsites": 10,
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}