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{
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{
"id": "jvasp-94763",
"created_at": "2022-09-04T14:36:18.162670Z",
"updated_at": "2022-09-04T14:36:18.162693Z",
"structure_string": "Na1 Mg6 Al1\n1.0\n6.415825 -0.005889 0.000000\n-3.213012 5.565100 0.000000\n0.000000 0.000000 5.130390\nNa Mg Al\n1 6 1\ndirect\n0.168645 0.834322 0.250000 Na\n0.668651 0.336588 0.250000 Mg\n0.668651 0.832063 0.250000 Mg\n0.329961 0.171340 0.750000 Mg\n0.329961 0.658622 0.750000 Mg\n0.834341 0.167171 0.750000 Mg\n0.827267 0.663632 0.750000 Mg\n0.172528 0.336265 0.250000 Al\n",
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{
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"created_at": "2022-09-04T14:35:53.982430Z",
"updated_at": "2022-09-04T14:35:53.982450Z",
"structure_string": "Rb6 Zn6 F18\n1.0\n2.971187 -5.146247 -0.000000\n2.971187 5.146247 0.000000\n0.000000 -0.000000 14.572833\nRb Zn F\n6 6 18\ndirect\n0.333333 0.666668 0.595900 Rb\n0.666668 0.333333 0.095900 Rb\n0.666668 0.333333 0.404100 Rb\n0.333333 0.666668 0.904100 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666668 0.153662 Zn\n0.666668 0.333333 0.846338 Zn\n0.333333 0.666668 0.346338 Zn\n0.666668 0.333333 0.653662 Zn\n0.669034 0.834517 0.419894 F\n0.969425 0.484712 0.750000 F\n0.030576 0.515289 0.250000 F\n0.484712 0.969425 0.250000 F\n0.515289 0.484712 0.750000 F\n0.834517 0.165484 0.919894 F\n0.165484 0.330967 0.419894 F\n0.330967 0.165484 0.919894 F\n0.330967 0.165484 0.580106 F\n0.165484 0.834517 0.080106 F\n0.165484 0.330967 0.080106 F\n0.165484 0.834517 0.419894 F\n0.669034 0.834517 0.080106 F\n0.515289 0.030576 0.750000 F\n0.834517 0.165484 0.580106 F\n0.834517 0.669034 0.580106 F\n0.834517 0.669034 0.919894 F\n0.484712 0.515289 0.250000 F\n",
"nsites": 30,
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"F"
],
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"density_atomic": 0.06731729523105913,
"volume": 445.6507038351487,
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"formula_full": "Rb6 Zn6 F18",
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"spacegroup": 194
},
{
"id": "jvasp-100151",
"created_at": "2022-09-04T14:36:48.964621Z",
"updated_at": "2022-09-04T14:36:48.964641Z",
"structure_string": "Ca2 Hg1 Ge1\n1.0\n4.519477 0.000000 2.609322\n1.506492 4.261003 2.609322\n-0.000000 -0.000000 5.218642\nCa Hg Ge\n2 1 1\ndirect\n0.750000 0.749999 0.749999 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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"Hg",
"Ge"
],
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"density": 5.8390327606528105,
"density_atomic": 0.039801777318914,
"volume": 100.49802469748455,
"volume_molar": 15.13033127075521,
"formula_full": "Ca2 Hg1 Ge1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-3417",
"created_at": "2022-09-04T14:35:48.315456Z",
"updated_at": "2022-09-04T14:35:48.315473Z",
"structure_string": "Ba1 Pb1 F6\n1.0\n5.064004 -0.018796 -0.623061\n-0.702141 5.015127 -0.623061\n-0.016409 -0.018796 5.102164\nBa Pb F\n1 1 6\ndirect\n0.499999 0.499999 0.500000 Ba\n0.000000 0.000000 0.000000 Pb\n0.702118 0.702119 0.067526 F\n0.702118 0.067525 0.702118 F\n0.297881 0.932474 0.297881 F\n0.297880 0.297880 0.932473 F\n0.932473 0.297880 0.297881 F\n0.067526 0.702119 0.702119 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.884363589373538,
"density_atomic": 0.06182790768089078,
"volume": 129.3914075386473,
"volume_molar": 9.74016586665324,
"formula_full": "Ba1 Pb1 F6",
"formula_reduced": "BaPbF6",
"formula_anonymous": "ABC6",
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"spacegroup": 166
},
{
"id": "jvasp-18473",
"created_at": "2022-09-04T14:36:37.006551Z",
"updated_at": "2022-09-04T14:36:37.006566Z",
"structure_string": "Tb2 Br2\n1.0\n3.771713 0.023202 9.292370\n1.832836 3.296523 9.292370\n0.039170 0.023202 10.028580\nTb Br\n2 2\ndirect\n0.880526 0.880523 0.880525 Tb\n0.119475 0.119475 0.119475 Tb\n0.612690 0.612688 0.612690 Br\n0.387311 0.387310 0.387311 Br\n",
"nsites": 4,
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"elements": [
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"density": 6.4666923390704145,
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"volume": 122.65481180528646,
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"formula_full": "Tb2 Br2",
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},
{
"id": "jvasp-100082",
"created_at": "2022-09-04T14:36:35.882040Z",
"updated_at": "2022-09-04T14:36:35.882061Z",
"structure_string": "K3 Lu1 Cl6\n1.0\n6.674651 -0.000000 3.853611\n2.224884 6.292921 3.853611\n0.000000 0.000000 7.707223\nK Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Lu\n0.765614 0.234385 0.234385 Cl\n0.234385 0.234385 0.765614 Cl\n0.234385 0.765614 0.765614 Cl\n0.234385 0.765614 0.234385 Cl\n0.765614 0.234385 0.765614 Cl\n0.765614 0.765614 0.234385 Cl\n",
"nsites": 10,
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"elements": [
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"Lu",
"Cl"
],
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"density_atomic": 0.030890236458405145,
"volume": 323.72688417148805,
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"formula_full": "K3 Lu1 Cl6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-65633",
"created_at": "2022-09-04T14:35:41.078384Z",
"updated_at": "2022-09-04T14:35:41.078403Z",
"structure_string": "Ba2 Bi1 Cl1\n1.0\n0.000000 4.178392 4.178392\n4.178392 0.000000 4.178392\n4.178392 4.178392 -0.000000\nBa Bi Cl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.027415896487819575,
"volume": 145.90075512493758,
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"formula_full": "Ba2 Bi1 Cl1",
"formula_reduced": "Ba2BiCl",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-69123",
"created_at": "2022-09-04T14:35:46.507818Z",
"updated_at": "2022-09-04T14:35:46.507848Z",
"structure_string": "Ba1 Mg1 Ga2\n1.0\n5.220410 0.000000 0.000000\n-0.000000 5.220410 -0.000000\n0.000000 0.000000 4.135199\nBa Mg Ga\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"Mg",
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],
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"density": 4.436316065856881,
"density_atomic": 0.03549395148589016,
"volume": 112.69525743252656,
"volume_molar": 16.966667581077783,
"formula_full": "Ba1 Mg1 Ga2",
"formula_reduced": "BaMgGa2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-94739",
"created_at": "2022-09-04T14:35:50.648697Z",
"updated_at": "2022-09-04T14:35:50.648707Z",
"structure_string": "Mg6 Al1 Ga1\n1.0\n6.172841 -0.025162 0.000000\n-3.108212 5.333254 0.000000\n0.000000 0.000000 5.131996\nMg Al Ga\n6 1 1\ndirect\n0.165814 0.841956 0.250000 Mg\n0.658043 0.334186 0.250000 Mg\n0.665456 0.834544 0.250000 Mg\n0.334623 0.658324 0.750001 Mg\n0.841676 0.165377 0.750001 Mg\n0.834604 0.665396 0.750001 Mg\n0.161371 0.338629 0.250000 Al\n0.338412 0.161588 0.750001 Ga\n",
"nsites": 8,
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"formula_full": "Mg6 Al1 Ga1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-96916",
"created_at": "2022-09-04T14:36:49.325642Z",
"updated_at": "2022-09-04T14:36:49.325656Z",
"structure_string": "Ca3 Hg33\n1.0\n9.935092 -0.000000 0.000000\n0.000000 9.935092 0.000000\n0.000000 0.000000 9.935092\nCa Hg\n3 33\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.657380 0.000000 0.657380 Hg\n0.342619 0.657380 0.000000 Hg\n0.000000 0.657380 0.657380 Hg\n0.500000 0.263515 0.263515 Hg\n0.500000 0.736485 0.263515 Hg\n0.500000 0.263515 0.736485 Hg\n0.736485 0.263515 0.500000 Hg\n0.342619 0.000000 0.657380 Hg\n0.736485 0.500000 0.263515 Hg\n0.263515 0.500000 0.263515 Hg\n0.736485 0.736485 0.500000 Hg\n0.263515 0.500000 0.736485 Hg\n0.736485 0.500000 0.736485 Hg\n0.263515 0.263515 0.500000 Hg\n0.657380 0.657380 0.000000 Hg\n0.657380 0.000000 0.342619 Hg\n0.263515 0.736485 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.152416 0.152416 0.152416 Hg\n0.152416 0.847584 0.152416 Hg\n0.152416 0.152416 0.847584 Hg\n0.847584 0.152416 0.152416 Hg\n0.847584 0.847584 0.152416 Hg\n0.342619 0.000000 0.342619 Hg\n0.152416 0.847584 0.847584 Hg\n0.847584 0.847584 0.847584 Hg\n0.000000 0.342619 0.342619 Hg\n0.000000 0.657380 0.342619 Hg\n0.000000 0.342619 0.657380 Hg\n0.342619 0.342619 0.000000 Hg\n0.657380 0.342619 0.000000 Hg\n0.847584 0.152416 0.847584 Hg\n0.500000 0.736485 0.736485 Hg\n",
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"elements": [
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"Hg"
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"volume_molar": 16.404540907148387,
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},
{
"id": "jvasp-7745",
"created_at": "2022-09-04T14:37:06.929359Z",
"updated_at": "2022-09-04T14:37:06.929378Z",
"structure_string": "Ba2 Ag4\n1.0\n4.500256 0.000000 1.909998\n2.213718 6.035729 1.040787\n-0.107051 -0.191799 6.508883\nBa Ag\n2 4\ndirect\n0.000014 0.749987 0.249987 Ba\n-0.000013 0.250013 0.750013 Ba\n0.666709 0.833283 0.833301 Ag\n0.333292 0.166717 0.166699 Ag\n0.333292 0.666699 0.666717 Ag\n0.666709 0.333301 0.333283 Ag\n",
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"volume": 178.11789395766678,
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"formula_full": "Ba2 Ag4",
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"spacegroup": 191
},
{
"id": "jvasp-109255",
"created_at": "2022-09-04T14:37:56.838447Z",
"updated_at": "2022-09-04T14:37:56.838467Z",
"structure_string": "Rb2 Li1 Sb1 F6\n1.0\n5.263763 -0.000000 3.039035\n1.754588 4.962723 3.039035\n-0.000000 -0.000000 6.078070\nRb Li Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Sb\n0.742925 0.257074 0.257074 F\n0.257074 0.257074 0.742925 F\n0.257075 0.742925 0.742925 F\n0.257075 0.742925 0.257074 F\n0.742925 0.257074 0.742925 F\n0.742926 0.742925 0.257073 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 158.7749774428521,
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"formula_full": "Rb2 Li1 Sb1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}