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{
"id": "jvasp-1351",
"created_at": "2022-09-04T14:35:55.503135Z",
"updated_at": "2022-09-04T14:35:55.503172Z",
"structure_string": "Yb1 S1\n1.0\n3.441637 -0.000000 1.987029\n1.147213 3.244806 1.987029\n0.000000 0.000000 3.974060\nYb S\n1 1\ndirect\n0.500000 0.500001 0.500000 Yb\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Mg6 Ga1 Bi1\n1.0\n6.543127 -0.196906 0.000000\n-3.442089 5.568061 0.000000\n0.000000 0.000000 5.196778\nMg Ga Bi\n6 1 1\ndirect\n0.163420 0.828182 0.250000 Mg\n0.671817 0.336579 0.250000 Mg\n0.670462 0.829537 0.250000 Mg\n0.337408 0.652156 0.750000 Mg\n0.847843 0.162592 0.750000 Mg\n0.831093 0.668907 0.750000 Mg\n0.133277 0.366723 0.250000 Ga\n0.344681 0.155319 0.750000 Bi\n",
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{
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"structure_string": "K2 Pd1 Br4\n1.0\n7.373936 0.000000 0.000000\n0.000000 7.373936 0.000000\n0.000000 0.000000 4.230938\nK Pd Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.762620 0.762620 0.000000 Br\n0.237381 0.237381 0.000000 Br\n0.237381 0.762620 0.000000 Br\n0.762620 0.237381 0.000000 Br\n",
"nsites": 7,
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"volume": 230.05696660510597,
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-65715",
"created_at": "2022-09-04T14:35:55.822040Z",
"updated_at": "2022-09-04T14:35:55.822067Z",
"structure_string": "Ba1 Tl2 Br1\n1.0\n4.125387 -0.000000 0.000000\n-0.000000 5.968576 0.000000\n0.000000 0.000000 6.219463\nBa Tl Br\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.754196 Tl\n0.000000 0.000000 0.245804 Tl\n0.500000 0.500000 0.500000 Br\n",
"nsites": 4,
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"volume": 153.13988353573714,
"volume_molar": 23.055748365555388,
"formula_full": "Ba1 Tl2 Br1",
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"formula_anonymous": "ABC2",
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"spacegroup": 47
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{
"id": "jvasp-64512",
"created_at": "2022-09-04T14:35:42.256788Z",
"updated_at": "2022-09-04T14:35:42.256815Z",
"structure_string": "Ba4 Hg1 Sb1\n1.0\n-0.000000 4.998321 4.998321\n4.998321 0.000000 4.998321\n4.998321 4.998321 -0.000000\nBa Hg Sb\n4 1 1\ndirect\n0.120928 0.626357 0.626357 Ba\n0.626357 0.626357 0.626357 Ba\n0.626357 0.120928 0.626357 Ba\n0.626357 0.626357 0.120928 Ba\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"density": 5.795525098522649,
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"volume": 249.7482345617636,
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"formula_full": "Ba4 Hg1 Sb1",
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"spacegroup": 216
},
{
"id": "jvasp-74804",
"created_at": "2022-09-04T14:35:46.376331Z",
"updated_at": "2022-09-04T14:35:46.376364Z",
"structure_string": "Be1 Zn1 In4\n1.0\n0.000000 4.313014 4.313014\n4.313014 -0.000000 4.313014\n4.313014 4.313014 -0.000000\nBe Zn In\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.124685 0.625104 0.625104 In\n0.625104 0.625104 0.625104 In\n0.625104 0.124685 0.625104 In\n0.625104 0.625104 0.124685 In\n",
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{
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"created_at": "2022-09-04T14:35:46.498717Z",
"updated_at": "2022-09-04T14:35:46.498738Z",
"structure_string": "Ca1 Mg6 Sn1\n1.0\n6.725296 -0.070992 0.000000\n-3.424129 5.788782 0.000000\n0.000000 0.000000 5.102224\nCa Mg Sn\n1 6 1\ndirect\n0.180054 0.319946 0.250000 Ca\n0.164607 0.815259 0.250000 Mg\n0.684741 0.335394 0.250000 Mg\n0.659833 0.840167 0.250000 Mg\n0.332338 0.681999 0.749999 Mg\n0.818001 0.167662 0.749999 Mg\n0.820587 0.679413 0.749999 Mg\n0.339843 0.160157 0.749999 Sn\n",
"nsites": 8,
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"volume": 197.39579451101005,
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"formula_full": "Ca1 Mg6 Sn1",
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"spacegroup": 38
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{
"id": "jvasp-94125",
"created_at": "2022-09-04T14:36:00.870609Z",
"updated_at": "2022-09-04T14:36:00.870640Z",
"structure_string": "Li1 Mg6 Co1\n1.0\n6.807990 -1.824753 0.000000\n-4.985454 8.628629 0.000000\n0.000000 0.000000 3.228758\nLi Mg Co\n1 6 1\ndirect\n0.249918 0.874958 0.250000 Li\n0.750077 0.375042 0.250000 Mg\n0.750078 0.875036 0.250000 Mg\n0.250024 0.160855 0.750001 Mg\n0.250075 0.589195 0.750001 Mg\n0.821610 0.160791 0.750001 Mg\n0.678296 0.589162 0.750001 Mg\n0.249929 0.374964 0.250000 Co\n",
"nsites": 8,
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"volume": 160.2962040771279,
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"formula_full": "Li1 Mg6 Co1",
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"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-14840",
"created_at": "2022-09-04T14:35:41.480343Z",
"updated_at": "2022-09-04T14:35:41.480364Z",
"structure_string": "Mg2\n1.0\n1.589411 -2.752940 -0.000000\n1.589411 2.752940 0.000000\n0.000000 0.000000 5.170851\nMg\n2\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
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{
"id": "jvasp-86267",
"created_at": "2022-09-04T14:35:48.456402Z",
"updated_at": "2022-09-04T14:35:48.456437Z",
"structure_string": "Eu2 Cl6\n1.0\n7.338511 0.000001 0.000000\n-3.669256 6.355336 0.000000\n0.000000 0.000000 4.144632\nEu Cl\n2 6\ndirect\n0.333333 0.666667 0.250000 Eu\n0.666667 0.333333 0.750000 Eu\n0.386910 0.300596 0.250000 Cl\n0.913685 0.613091 0.250000 Cl\n0.300595 0.913686 0.750000 Cl\n0.613090 0.699405 0.750000 Cl\n0.086314 0.386910 0.750000 Cl\n0.699405 0.086314 0.250000 Cl\n",
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},
{
"id": "jvasp-94242",
"created_at": "2022-09-04T14:35:47.654445Z",
"updated_at": "2022-09-04T14:35:47.654467Z",
"structure_string": "Ba1 Mg6 Co1\n1.0\n8.097855 -1.110347 0.000000\n-5.010516 6.457774 0.000000\n0.000000 0.000000 4.460337\nBa Mg Co\n1 6 1\ndirect\n0.275853 0.224147 0.750001 Ba\n0.210094 0.796659 0.250000 Mg\n0.703339 0.289905 0.250000 Mg\n0.681376 0.818622 0.250000 Mg\n0.317569 0.661271 0.750001 Mg\n0.838727 0.182429 0.750001 Mg\n0.870650 0.629347 0.750001 Mg\n0.102384 0.397615 0.250000 Co\n",
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{
"id": "jvasp-101608",
"created_at": "2022-09-04T14:36:38.453067Z",
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"structure_string": "Sn2 Hg6\n1.0\n6.495440 0.000000 0.000000\n-3.247720 5.625216 0.000000\n-0.000000 0.000000 5.762851\nSn Hg\n2 6\ndirect\n0.333334 0.666667 0.750000 Sn\n0.666667 0.333334 0.250000 Sn\n0.166420 0.332841 0.250000 Hg\n0.667160 0.833581 0.250000 Hg\n0.166420 0.833581 0.250000 Hg\n0.833580 0.667160 0.750000 Hg\n0.332841 0.166420 0.750000 Hg\n0.833580 0.166420 0.750000 Hg\n",
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