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{
"id": "jvasp-107770",
"created_at": "2022-09-04T14:35:59.618617Z",
"updated_at": "2022-09-04T14:35:59.618635Z",
"structure_string": "Cd4 Te3 Se1\n1.0\n4.546712 0.004312 14.529158\n2.223859 3.965736 14.529158\n0.007354 0.004312 15.223961\nCd Te Se\n4 3 1\ndirect\n0.003597 0.003597 0.003597 Cd\n0.746299 0.746300 0.746300 Cd\n0.498885 0.498886 0.498886 Cd\n0.251317 0.251317 0.251318 Cd\n0.809878 0.809878 0.809879 Te\n0.562218 0.562218 0.562219 Te\n0.314610 0.314610 0.314611 Te\n0.063193 0.063193 0.063193 Se\n",
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{
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"structure_string": "Pr1 Mg3\n1.0\n4.533433 0.000000 2.617379\n1.511144 4.274162 2.617379\n0.000000 0.000000 5.234758\nPr Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.499999 0.500000 0.500001 Mg\n0.250000 0.250000 0.250000 Mg\n0.749999 0.750000 0.750001 Mg\n",
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{
"id": "jvasp-66381",
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"updated_at": "2022-09-04T14:35:59.305872Z",
"structure_string": "Ba1 Zn1 Pb1\n1.0\n0.000000 3.904490 3.904490\n3.904490 0.000000 3.904490\n3.904490 3.904490 0.000000\nBa Zn Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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"volume": 119.0482293273777,
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"formula_anonymous": "ABC",
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},
{
"id": "jvasp-64565",
"created_at": "2022-09-04T14:36:11.539312Z",
"updated_at": "2022-09-04T14:36:11.539337Z",
"structure_string": "K1 Ba1 Cl1\n1.0\n-0.000000 4.267584 4.267584\n4.267584 0.000000 4.267584\n4.267584 4.267584 0.000000\nK Ba Cl\n1 1 1\ndirect\n0.499999 0.499999 0.499999 K\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.019299454082799553,
"volume": 155.4448113987701,
"volume_molar": 31.203684488501537,
"formula_full": "K1 Ba1 Cl1",
"formula_reduced": "KBaCl",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-64699",
"created_at": "2022-09-04T14:36:07.310453Z",
"updated_at": "2022-09-04T14:36:07.310481Z",
"structure_string": "Ba4 Ga1 Br1\n1.0\n0.000000 5.054454 5.054454\n5.054454 0.000000 5.054454\n5.054454 5.054454 -0.000000\nBa Ga Br\n4 1 1\ndirect\n0.124169 0.625277 0.625277 Ba\n0.625277 0.625277 0.625277 Ba\n0.625277 0.124169 0.625277 Ba\n0.625277 0.625277 0.124169 Ba\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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"elements": [
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"Ga",
"Br"
],
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"density": 4.494000799308091,
"density_atomic": 0.02323263713936638,
"volume": 258.25738008163273,
"volume_molar": 25.921038252673544,
"formula_full": "Ba4 Ga1 Br1",
"formula_reduced": "Ba4GaBr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-65186",
"created_at": "2022-09-04T14:35:43.806085Z",
"updated_at": "2022-09-04T14:35:43.806106Z",
"structure_string": "Be1 In1 Cu4\n1.0\n-0.000000 3.451895 3.451895\n3.451895 -0.000000 3.451895\n3.451895 3.451895 -0.000000\nBe In Cu\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 In\n0.123007 0.625665 0.625665 Cu\n0.625665 0.625665 0.625665 Cu\n0.625665 0.123007 0.625665 Cu\n0.625665 0.625665 0.123007 Cu\n",
"nsites": 6,
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"elements": [
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"density": 7.63052579621655,
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"volume": 82.26265577282749,
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{
"id": "jvasp-65671",
"created_at": "2022-09-04T14:35:41.906267Z",
"updated_at": "2022-09-04T14:35:41.906297Z",
"structure_string": "Ba1 Tl2 Bi1\n1.0\n4.244773 0.000000 0.000000\n0.000000 4.245448 0.000000\n0.000000 0.000000 7.552282\nBa Tl Bi\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.710909 Tl\n0.000000 0.000000 0.289091 Tl\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
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{
"id": "jvasp-94732",
"created_at": "2022-09-04T14:35:43.584720Z",
"updated_at": "2022-09-04T14:35:43.584740Z",
"structure_string": "Ca1 Mg6 V1\n1.0\n6.705870 -1.796059 0.000000\n-4.908367 8.501539 0.000000\n0.000000 0.000000 3.862926\nCa Mg V\n1 6 1\ndirect\n0.249970 0.374984 0.250000 Ca\n0.750081 0.375049 0.250000 Mg\n0.750080 0.875032 0.250000 Mg\n0.250056 0.099333 0.750001 Mg\n0.250056 0.650724 0.750001 Mg\n0.698535 0.099267 0.750001 Mg\n0.801336 0.650669 0.750001 Mg\n0.249884 0.874941 0.250000 V\n",
"nsites": 8,
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"elements": [
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"V"
],
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"density": 2.1125534922538014,
"density_atomic": 0.042971066429199796,
"volume": 186.17178173087697,
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"formula_full": "Ca1 Mg6 V1",
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},
{
"id": "jvasp-66259",
"created_at": "2022-09-04T14:36:00.773190Z",
"updated_at": "2022-09-04T14:36:00.773219Z",
"structure_string": "Ba1 Ca1 Pb1\n1.0\n0.000000 3.956086 3.956086\n3.956086 -0.000000 3.956086\n3.956086 3.956086 0.000000\nBa Ca Pb\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Ca\n0.500001 0.500001 0.500001 Pb\n",
"nsites": 3,
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"elements": [
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"volume": 123.83036917452873,
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"formula_full": "Ba1 Ca1 Pb1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-93062",
"created_at": "2022-09-04T14:36:03.853991Z",
"updated_at": "2022-09-04T14:36:03.854021Z",
"structure_string": "Na1 Mg6 Cr1\n1.0\n6.340252 -0.111555 0.000000\n-3.266736 5.658152 0.000000\n0.000000 0.000000 5.103206\nNa Mg Cr\n1 6 1\ndirect\n0.176472 0.338236 0.250000 Na\n0.672156 0.335353 0.250000 Mg\n0.672156 0.836801 0.250000 Mg\n0.324108 0.148953 0.750001 Mg\n0.324107 0.675155 0.750001 Mg\n0.824498 0.162248 0.750001 Mg\n0.834573 0.667286 0.750001 Mg\n0.171924 0.835962 0.250000 Cr\n",
"nsites": 8,
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"density_atomic": 0.04414688050437305,
"volume": 181.21325694139466,
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"formula_full": "Na1 Mg6 Cr1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-91866",
"created_at": "2022-09-04T14:35:46.169419Z",
"updated_at": "2022-09-04T14:35:46.169451Z",
"structure_string": "Mg7 Cd1\n1.0\n6.332018 0.000000 0.000000\n-3.166009 5.483688 0.000000\n0.000000 -0.000000 5.136831\nMg Cd\n7 1\ndirect\n0.164965 0.832482 0.250000 Mg\n0.667518 0.335036 0.250000 Mg\n0.667518 0.832482 0.250000 Mg\n0.333143 0.166858 0.750000 Mg\n0.333143 0.666287 0.750000 Mg\n0.833713 0.166858 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Cd\n",
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{
"id": "jvasp-49831",
"created_at": "2022-09-04T14:37:08.773748Z",
"updated_at": "2022-09-04T14:37:08.773772Z",
"structure_string": "Ba2 Mg2 Ge2\n1.0\n4.669748 0.000000 -0.000000\n0.000000 4.669748 0.000000\n-0.000000 0.000000 7.883747\nBa Mg Ge\n2 2 2\ndirect\n0.000000 0.500000 0.340920 Ba\n0.500000 0.000000 0.659081 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.792742 Ge\n0.500000 0.000000 0.207259 Ge\n",
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}
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}