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{
"id": "jvasp-36412",
"created_at": "2022-09-04T14:37:19.812939Z",
"updated_at": "2022-09-04T14:37:19.812957Z",
"structure_string": "Ba1 Si2\n1.0\n4.813375 0.000000 -0.000000\n-0.000000 4.813375 0.000000\n-2.406688 -2.406688 4.430977\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.623608 0.623608 0.247214 Si\n0.376393 0.376393 0.752787 Si\n",
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{
"id": "jvasp-14901",
"created_at": "2022-09-04T14:36:47.417918Z",
"updated_at": "2022-09-04T14:36:47.417928Z",
"structure_string": "Ba1 Si2\n1.0\n2.049029 -3.549022 -0.000000\n2.049029 3.549022 0.000000\n0.000000 -0.000000 5.376213\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.566689 Si\n0.333333 0.666667 0.433310 Si\n",
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{
"id": "jvasp-14905",
"created_at": "2022-09-04T14:36:53.522730Z",
"updated_at": "2022-09-04T14:36:53.522740Z",
"structure_string": "Ba1 Si2\n1.0\n2.106769 -3.649031 -0.000000\n2.106769 3.649031 -0.000000\n-0.000000 0.000000 5.050501\nBa Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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"elements": [
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"volume": 77.6531234881955,
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"formula_full": "Ba1 Si2",
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},
{
"id": "jvasp-119966",
"created_at": "2022-09-04T14:38:49.411866Z",
"updated_at": "2022-09-04T14:38:49.411889Z",
"structure_string": "Ba1 Se2\n1.0\n4.873952 0.000000 -1.867244\n0.000000 5.209251 0.000000\n-0.801502 0.000000 5.974838\nBa Se\n1 2\ndirect\n0.466730 0.000000 0.133345 Ba\n-0.263452 0.000000 -0.277091 Se\n0.196722 0.000000 0.543746 Se\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.020847402743427855,
"volume": 143.90281786759985,
"volume_molar": 28.88676749864431,
"formula_full": "Ba1 Se2",
"formula_reduced": "BaSe2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.9360377888888888,
"spacegroup": 10
},
{
"id": "jvasp-119960",
"created_at": "2022-09-04T14:38:53.692375Z",
"updated_at": "2022-09-04T14:38:53.692392Z",
"structure_string": "Ba1 Se1\n1.0\n7.408481 0.000000 0.000000\n0.000000 7.408481 0.000000\n0.000000 0.000000 10.583545\nBa Se\n1 1\ndirect\n0.000000 0.000000 0.869643 Ba\n0.000000 0.000000 0.130356 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"chemical_system": "Ba-Se",
"density": 0.6182868512939949,
"density_atomic": 0.0034430275049691906,
"volume": 580.8841193146079,
"volume_molar": 174.90829658806018,
"formula_full": "Ba1 Se1",
"formula_reduced": "BaSe",
"formula_anonymous": "AB",
"energy_above_hull": 1.254725,
"spacegroup": 99
},
{
"id": "jvasp-119967",
"created_at": "2022-09-04T14:38:54.053044Z",
"updated_at": "2022-09-04T14:38:54.053066Z",
"structure_string": "Ba2 Se1\n1.0\n4.604289 0.576321 0.454824\n-3.715804 -8.460516 0.544500\n0.120741 2.255434 -4.080668\nBa Se\n2 1\ndirect\n0.522301 0.603729 0.521611 Ba\n0.522388 0.103692 0.521861 Ba\n0.022455 0.103730 0.021891 Se\n",
"nsites": 3,
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"elements": [
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"density": 4.156843546540877,
"density_atomic": 0.021237646385508784,
"volume": 141.25859078466476,
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"formula_full": "Ba2 Se1",
"formula_reduced": "Ba2Se",
"formula_anonymous": "AB2",
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"spacegroup": 123
},
{
"id": "jvasp-119965",
"created_at": "2022-09-04T14:38:53.693055Z",
"updated_at": "2022-09-04T14:38:53.693091Z",
"structure_string": "Ba2 Se1\n1.0\n4.375748 0.000000 0.000000\n0.000000 4.350010 0.000000\n0.000000 0.000000 8.590403\nBa Se\n2 1\ndirect\n-0.033328 0.000000 0.740880 Ba\n-0.033328 0.000000 0.259120 Ba\n0.466657 0.000000 0.000000 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.591058266523012,
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"volume": 163.51443444141887,
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"formula_full": "Ba2 Se1",
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"spacegroup": 47
},
{
"id": "jvasp-119963",
"created_at": "2022-09-04T14:38:49.356193Z",
"updated_at": "2022-09-04T14:38:49.356222Z",
"structure_string": "Ba2 Se2\n1.0\n8.677699 -2.497922 -3.330053\n7.304342 -6.870340 -3.610766\n0.237539 -2.223701 -4.004335\nBa Se\n2 2\ndirect\n-0.025272 0.070838 -0.203570 Ba\n0.143337 0.409189 0.119823 Ba\n0.559701 0.241716 0.454659 Se\n0.391739 -0.095615 0.129129 Se\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.02724926613738993,
"volume": 146.7929440680027,
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"formula_full": "Ba2 Se2",
"formula_reduced": "BaSe",
"formula_anonymous": "AB",
"energy_above_hull": 0.03966,
"spacegroup": 160
},
{
"id": "jvasp-119962",
"created_at": "2022-09-04T14:38:54.044445Z",
"updated_at": "2022-09-04T14:38:54.044468Z",
"structure_string": "Ba2 Se1\n1.0\n4.383440 0.000000 -0.552875\n0.000000 4.330845 0.000000\n-1.132864 0.000000 8.549292\nBa Se\n2 1\ndirect\n-0.165553 0.000000 -0.132436 Ba\n0.098886 0.000000 0.399102 Ba\n0.466667 0.000000 0.133334 Se\n",
"nsites": 3,
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"elements": [
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"density": 3.679429448746125,
"density_atomic": 0.018798499548515372,
"volume": 159.5872049392861,
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"formula_full": "Ba2 Se1",
"formula_reduced": "Ba2Se",
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"energy_above_hull": 0.4139686566666666,
"spacegroup": 65
},
{
"id": "jvasp-119968",
"created_at": "2022-09-04T14:38:54.413994Z",
"updated_at": "2022-09-04T14:38:54.414019Z",
"structure_string": "Ba1 Se1\n1.0\n4.524387 -0.000000 0.000000\n-0.000000 4.524387 0.000000\n0.000000 -0.000000 5.342754\nBa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Se\n",
"nsites": 2,
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"elements": [
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"volume": 109.36658964966323,
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"formula_full": "Ba1 Se1",
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"spacegroup": 123
},
{
"id": "jvasp-7670",
"created_at": "2022-09-04T14:37:07.624157Z",
"updated_at": "2022-09-04T14:37:07.624180Z",
"structure_string": "Ba1 Se1\n1.0\n3.983533 -0.000000 0.000000\n0.000000 3.983533 0.000000\n0.000000 0.000000 3.983533\nBa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
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"density": 5.681647116993188,
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"formula_full": "Ba1 Se1",
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"spacegroup": 221
},
{
"id": "jvasp-117626",
"created_at": "2022-09-04T14:38:36.268600Z",
"updated_at": "2022-09-04T14:38:36.268626Z",
"structure_string": "Ba1 Se3\n1.0\n8.468024 0.238100 -1.257789\n-5.177769 -4.399643 0.879580\n2.570880 2.622245 -3.851745\nBa Se\n1 3\ndirect\n0.688427 0.076908 0.456243 Ba\n0.185925 0.073817 -0.029375 Se\n0.673351 0.561488 0.458440 Se\n0.120269 0.150823 0.666846 Se\n",
"nsites": 4,
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"formula_full": "Ba1 Se3",
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"formula_anonymous": "AB3",
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]
}