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{
"id": "mp-1062805",
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{
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{
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"formula_full": "Ba4 S6",
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"energy": -51.69715571,
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"spacegroup": 109
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{
"id": "mp-1500",
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"structure_string": "Ba1 S1\n1.0\n0.000000 3.228611 3.228611\n3.228611 0.000000 3.228611\n3.228611 3.228611 0.000000\nBa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 S\n",
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"updated_at": "2021-11-28T01:37:06.997000Z",
"spacegroup": 225
},
{
"id": "mp-239",
"created_at": "2022-09-04T14:43:09.057737Z",
"structure_string": "Ba2 S6\n1.0\n6.983660 0.000000 0.000000\n0.000000 6.983660 0.000000\n0.000000 0.000000 4.234239\nBa S\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.821567 0.678433 0.474238 S\n0.321567 0.821567 0.525762 S\n0.000000 0.500000 0.210461 S\n0.500000 0.000000 0.789539 S\n0.178433 0.321567 0.474238 S\n0.678433 0.178433 0.525762 S\n",
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"elements": [
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"formula_full": "Ba2 S6",
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"updated_at": "2021-11-28T01:36:00.036000Z",
"spacegroup": 113
},
{
"id": "mp-556296",
"created_at": "2022-09-04T14:43:19.643302Z",
"structure_string": "Ba4 S12\n1.0\n5.107188 0.000000 0.000000\n0.000000 8.610283 0.000000\n0.000000 0.000000 10.125092\nBa S\n4 12\ndirect\n0.007386 0.500000 0.000000 Ba\n0.992614 0.000000 0.500000 Ba\n0.022972 0.000000 0.000000 Ba\n0.977028 0.500000 0.500000 Ba\n0.469599 0.246084 0.490597 S\n0.406157 0.187163 0.291663 S\n0.530401 0.253916 0.990597 S\n0.406157 0.812837 0.708337 S\n0.593843 0.687163 0.208337 S\n0.983544 0.749187 0.248735 S\n0.016456 0.249187 0.251265 S\n0.983544 0.250813 0.751265 S\n0.530401 0.746084 0.009403 S\n0.016456 0.750813 0.748735 S\n0.469599 0.753916 0.509403 S\n0.593843 0.312837 0.791663 S\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-S",
"density": 3.4836830977511983,
"density_atomic": 0.03593533797268014,
"volume": 445.2441775325449,
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"formula_full": "Ba4 S12",
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"updated_at": "2021-11-28T01:36:14.842000Z",
"spacegroup": 18
},
{
"id": "mp-1190471",
"created_at": "2022-09-04T14:46:24.720137Z",
"structure_string": "Ba2 Sn12 Ru6\n1.0\n4.117378 -13.260424 0.000000\n4.117378 13.260424 0.000000\n0.000000 0.000000 4.478935\nBa Sn Ru\n2 12 6\ndirect\n0.411697 0.588303 0.250000 Ba\n0.588303 0.411697 0.750000 Ba\n0.865053 0.134947 0.250000 Sn\n0.134947 0.865053 0.750000 Sn\n0.239311 0.147455 0.250000 Sn\n0.147455 0.239311 0.750000 Sn\n0.760689 0.852545 0.750000 Sn\n0.852545 0.760689 0.250000 Sn\n0.249787 0.750213 0.250000 Sn\n0.750213 0.249787 0.750000 Sn\n0.486314 0.132927 0.250000 Sn\n0.132927 0.486314 0.750000 Sn\n0.513686 0.867073 0.750000 Sn\n0.867073 0.513686 0.250000 Sn\n0.596309 0.026609 0.250000 Ru\n0.026609 0.596309 0.750000 Ru\n0.403691 0.973391 0.750000 Ru\n0.973391 0.403691 0.250000 Ru\n0.961980 0.038020 0.250000 Ru\n0.038020 0.961980 0.750000 Ru\n",
"nsites": 20,
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"density": 7.8279676961782,
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"formula_full": "Ba2 Sn12 Ru6",
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"updated_at": "2021-11-28T01:37:31.233000Z",
"spacegroup": 63
},
{
"id": "mp-1069937",
"created_at": "2022-09-04T14:42:46.697505Z",
"structure_string": "Ba1 Sb2 Ru2\n1.0\n-2.248946 2.248946 6.187659\n2.248946 -2.248946 6.187659\n2.248946 2.248946 -6.187659\nBa Sb Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.643802 0.643802 0.000000 Sb\n0.356198 0.356198 0.000000 Sb\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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{
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"structure_string": "Ba1 Sb12 Ru4\n1.0\n-4.719093 4.719093 4.719093\n4.719093 -4.719093 4.719093\n4.719093 4.719093 -4.719093\nBa Sb Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.160424 0.816509 0.656085 Sb\n0.160424 0.504339 0.343915 Sb\n0.495661 0.656085 0.839576 Sb\n0.343915 0.839576 0.183491 Sb\n0.816509 0.656085 0.160424 Sb\n0.656085 0.839576 0.495661 Sb\n0.183491 0.343915 0.839576 Sb\n0.656085 0.160424 0.816509 Sb\n0.343915 0.160424 0.504339 Sb\n0.504339 0.343915 0.160424 Sb\n0.839576 0.495661 0.656085 Sb\n0.839576 0.183491 0.343915 Sb\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n",
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{
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"structure_string": "Ba4 Si8 Rh8\n1.0\n6.774611 0.000000 0.000000\n0.000000 7.749130 0.000000\n0.000000 0.180394 7.981301\nBa Si Rh\n4 8 8\ndirect\n0.382856 0.002837 0.237156 Ba\n0.882856 0.497163 0.762844 Ba\n0.617144 0.997163 0.762844 Ba\n0.117144 0.502837 0.237156 Ba\n0.421720 0.372426 0.925256 Si\n0.921720 0.127574 0.074744 Si\n0.578280 0.627574 0.074744 Si\n0.078280 0.872426 0.925256 Si\n0.649742 0.314632 0.435614 Si\n0.149742 0.185368 0.564386 Si\n0.350258 0.685368 0.564386 Si\n0.850258 0.814632 0.435614 Si\n0.103816 0.886388 0.621537 Rh\n0.603816 0.613612 0.378463 Rh\n0.896184 0.113612 0.378463 Rh\n0.396184 0.386388 0.621537 Rh\n0.832006 0.828700 0.138279 Rh\n0.332006 0.671300 0.861721 Rh\n0.167994 0.171300 0.861721 Rh\n0.667994 0.328700 0.138279 Rh\n",
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"elements": [
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"density": 6.330050696499065,
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"volume": 418.99708292175274,
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"formula_full": "Ba4 Si8 Rh8",
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{
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"structure_string": "Ba2 Si18 Rh4\n1.0\n10.769062 3.131525 0.000000\n-10.769062 3.131525 0.000000\n0.000000 0.031597 6.278370\nBa Si Rh\n2 18 4\ndirect\n0.686937 0.313063 0.750000 Ba\n0.313063 0.686937 0.250000 Ba\n0.160117 0.839497 0.524073 Si\n0.160503 0.839883 0.975927 Si\n0.839883 0.160503 0.475927 Si\n0.839497 0.160117 0.024073 Si\n0.114011 0.432179 0.752874 Si\n0.567821 0.885989 0.747126 Si\n0.885989 0.567821 0.247126 Si\n0.432179 0.114011 0.252874 Si\n0.083913 0.172844 0.611023 Si\n0.827156 0.916087 0.888977 Si\n0.916087 0.827156 0.388977 Si\n0.172844 0.083913 0.111023 Si\n0.672039 0.583492 0.888576 Si\n0.416508 0.327961 0.611424 Si\n0.327961 0.416508 0.111424 Si\n0.583492 0.672039 0.388576 Si\n0.250507 0.749493 0.750000 Si\n0.749493 0.250507 0.250000 Si\n0.069607 0.930393 0.750000 Rh\n0.930393 0.069607 0.250000 Rh\n0.431801 0.568199 0.750000 Rh\n0.568199 0.431801 0.250000 Rh\n",
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{
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"structure_string": "Ba2 Rh4\n1.0\n0.000000 3.985475 3.985475\n3.985475 0.000000 3.985475\n3.985475 3.985475 0.000000\nBa Rh\n2 4\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n",
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]
}