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{
"id": "jvasp-115729",
"created_at": "2022-09-04T14:38:46.886074Z",
"updated_at": "2022-09-04T14:38:46.886092Z",
"structure_string": "Rb1 Se1 Br2\n1.0\n4.523346 -0.000000 -0.000000\n-0.000000 4.523346 -0.000000\n0.000000 0.000000 6.347913\nRb Se Br\n1 1 2\ndirect\n0.500001 0.500001 0.502678 Rb\n0.000000 0.000000 0.002490 Se\n0.000000 0.000000 0.502204 Br\n0.500001 0.500001 0.002628 Br\n",
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{
"id": "jvasp-115727",
"created_at": "2022-09-04T14:38:46.880955Z",
"updated_at": "2022-09-04T14:38:46.880969Z",
"structure_string": "Rb1 Se1 Br1\n1.0\n6.088350 -0.000000 0.000000\n-3.044175 5.272666 -0.000000\n-0.000000 0.000000 2.987245\nRb Se Br\n1 1 1\ndirect\n0.333333 0.666668 0.000000 Rb\n0.666667 0.333334 0.000000 Se\n0.000000 0.000000 0.000000 Br\n",
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{
"id": "jvasp-115728",
"created_at": "2022-09-04T14:38:42.876318Z",
"updated_at": "2022-09-04T14:38:42.876342Z",
"structure_string": "Rb1 Se1 Br1\n1.0\n7.476075 0.000000 0.000000\n0.000000 7.476075 -0.000000\n0.000000 -0.000000 8.527252\nRb Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.658819 Rb\n0.000000 0.000000 0.007928 Se\n0.000000 0.000000 0.286721 Br\n",
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"volume": 476.6025884855106,
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"formula_full": "Rb1 Se1 Br1",
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},
{
"id": "jvasp-123700",
"created_at": "2022-09-04T14:38:55.125410Z",
"updated_at": "2022-09-04T14:38:55.125438Z",
"structure_string": "Rb1 Se2\n1.0\n2.761878 -4.142534 -0.293650\n2.206603 3.821945 -0.000000\n-0.509859 0.294367 5.036924\nRb Se\n1 2\ndirect\n-0.000000 0.333296 0.166667 Rb\n0.727590 0.697148 0.619526 Se\n0.272408 -0.030443 0.713806 Se\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Rb-Se",
"density": 4.105276274371998,
"density_atomic": 0.030473037175446104,
"volume": 98.44768615375412,
"volume_molar": 19.762194117140343,
"formula_full": "Rb1 Se2",
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"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-10480",
"created_at": "2022-09-04T14:37:10.310912Z",
"updated_at": "2022-09-04T14:37:10.310940Z",
"structure_string": "Rb6 Se6\n1.0\n4.647315 -8.049386 0.000000\n4.647315 8.049386 -0.000000\n0.000000 -0.000000 6.183558\nRb Se\n6 6\ndirect\n0.686755 0.000000 0.500000 Rb\n0.313246 0.313246 0.500000 Rb\n0.000000 0.686755 0.500000 Rb\n0.352293 0.000000 0.000000 Rb\n0.647708 0.647708 0.000000 Rb\n0.000000 0.352293 0.000000 Rb\n0.666668 0.333333 0.698608 Se\n0.666668 0.333333 0.301392 Se\n0.333333 0.666668 0.301392 Se\n0.333333 0.666668 0.698608 Se\n0.000000 0.000000 0.197033 Se\n0.000000 0.000000 0.802967 Se\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Rb-Se",
"density": 3.541133461136783,
"density_atomic": 0.02593868452935724,
"volume": 462.6294747684092,
"volume_molar": 23.216831806501904,
"formula_full": "Rb6 Se6",
"formula_reduced": "RbSe",
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"spacegroup": 189
},
{
"id": "jvasp-78470",
"created_at": "2022-09-04T14:37:10.162108Z",
"updated_at": "2022-09-04T14:37:10.162129Z",
"structure_string": "Rb1 Se1\n1.0\n-3.471758 -3.471758 0.000000\n-3.471758 0.000000 -3.471758\n-0.000000 -3.471758 -3.471758\nRb Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
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],
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"density": 3.2624661410301963,
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"volume": 83.6909177696089,
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"formula_full": "Rb1 Se1",
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{
"id": "jvasp-116595",
"created_at": "2022-09-04T14:38:43.287419Z",
"updated_at": "2022-09-04T14:38:43.287441Z",
"structure_string": "Rb1 Sc1 S2 O8\n1.0\n5.271416 0.000000 0.000000\n-2.635707 4.565181 0.000000\n0.000000 0.000000 7.773815\nRb Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666666 0.230022 S\n0.666667 0.333333 0.769979 S\n0.180449 0.361040 0.162211 O\n0.638960 0.819409 0.162211 O\n0.361040 0.180449 0.837789 O\n0.180590 0.819550 0.162211 O\n0.819410 0.638960 0.837789 O\n0.819551 0.180590 0.837789 O\n0.333333 0.666666 0.416816 O\n0.666667 0.333333 0.583185 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"S",
"O"
],
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"density": 2.863025301867331,
"density_atomic": 0.06414484401638236,
"volume": 187.07661050567435,
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"formula_full": "Rb1 Sc1 S2 O8",
"formula_reduced": "RbSc(SO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 164
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{
"id": "jvasp-8162",
"created_at": "2022-09-04T14:37:04.750560Z",
"updated_at": "2022-09-04T14:37:04.750586Z",
"structure_string": "Rb1 Sc1 O2\n1.0\n3.161262 -0.003399 5.889553\n1.478074 2.794438 5.889553\n-0.005651 -0.003399 6.684338\nRb Sc O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.499999 0.500000 0.500000 Sc\n0.777112 0.777114 0.777114 O\n0.222886 0.222886 0.222887 O\n",
"nsites": 4,
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"formula_full": "Rb1 Sc1 O2",
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},
{
"id": "jvasp-2616",
"created_at": "2022-09-04T14:37:00.605702Z",
"updated_at": "2022-09-04T14:37:00.605731Z",
"structure_string": "Rb2 Sc2 O4\n1.0\n1.632111 -2.826898 0.000000\n1.632111 2.826898 0.000000\n0.000000 0.000000 12.805840\nRb Sc O\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Rb\n0.666667 0.333333 0.750000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.584479 O\n0.666667 0.333333 0.084479 O\n0.333333 0.666667 0.915521 O\n0.666667 0.333333 0.415521 O\n",
"nsites": 8,
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"density": 4.564859537619702,
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"formula_full": "Rb2 Sc2 O4",
"formula_reduced": "RbScO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8827030625000001,
"spacegroup": 194
},
{
"id": "jvasp-114808",
"created_at": "2022-09-04T14:38:43.572276Z",
"updated_at": "2022-09-04T14:38:43.572305Z",
"structure_string": "Rb1 S1 Cl2\n1.0\n4.260586 0.000000 0.000000\n0.000000 4.260586 0.000000\n0.000000 0.000000 6.091085\nRb S Cl\n1 1 2\ndirect\n0.500000 0.500000 0.537313 Rb\n-0.000000 0.000000 0.004595 S\n-0.000000 0.000000 0.441022 Cl\n0.500000 0.500000 0.027071 Cl\n",
"nsites": 4,
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"formula_full": "Rb1 S1 Cl2",
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"spacegroup": 99
},
{
"id": "jvasp-114809",
"created_at": "2022-09-04T14:38:42.044698Z",
"updated_at": "2022-09-04T14:38:42.044732Z",
"structure_string": "Rb1 S1 Cl1\n1.0\n7.194880 0.000000 0.000000\n0.000000 7.194880 0.000000\n0.000000 -0.000000 7.979223\nRb S Cl\n1 1 1\ndirect\n0.000000 0.000000 0.367337 Rb\n0.000000 0.000000 0.726653 S\n0.000000 0.000000 -0.013038 Cl\n",
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"formula_full": "Rb1 S1 Cl1",
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},
{
"id": "jvasp-102615",
"created_at": "2022-09-04T14:36:49.523096Z",
"updated_at": "2022-09-04T14:36:49.523107Z",
"structure_string": "Rb2 Sc2 Cl6\n1.0\n7.220611 -0.000000 0.000000\n-3.610305 6.253233 0.000000\n-0.000000 -0.000000 5.848390\nRb Sc Cl\n2 2 6\ndirect\n0.333333 0.666666 0.750000 Rb\n0.666666 0.333333 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.170105 0.340211 0.250000 Cl\n0.829894 0.659789 0.750000 Cl\n0.659788 0.829895 0.250000 Cl\n0.340211 0.170105 0.750000 Cl\n0.170104 0.829895 0.250000 Cl\n0.829895 0.170105 0.750000 Cl\n",
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"formula_full": "Rb2 Sc2 Cl6",
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}
]
}