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{
"id": "jvasp-61502",
"created_at": "2022-09-04T14:36:00.999254Z",
"updated_at": "2022-09-04T14:36:00.999285Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.549020 4.549020 3.318106\n4.549020 -4.549020 3.318106\n4.549020 4.549020 -3.318106\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.852584 0.852584 0.228176 Cu\n0.624407 0.624407 0.771824 Cu\n0.147417 0.375593 0.000000 Cu\n0.375593 0.147417 0.000000 Cu\n0.950028 0.542074 0.000000 B\n0.457927 0.457927 0.407954 B\n0.542074 0.950028 0.000000 B\n0.049973 0.049973 0.592046 B\n0.830833 0.634476 0.000000 O\n0.634476 0.830833 0.000000 O\n0.169168 0.169168 0.803643 O\n0.923976 0.398867 0.818738 O\n0.580129 0.105239 0.181262 O\n0.601134 0.419872 0.525110 O\n0.894762 0.076024 0.474890 O\n0.076024 0.894762 0.474890 O\n0.419872 0.601134 0.525110 O\n0.398867 0.923976 0.818738 O\n0.105239 0.580129 0.181262 O\n0.365525 0.365525 0.196357 O\n",
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{
"id": "jvasp-16240",
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"structure_string": "Sr1 Cu4 As2\n1.0\n4.084047 0.006444 7.166061\n1.903629 3.613264 7.166061\n0.010660 0.006444 8.248136\nSr Cu As\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.439366 0.439364 0.439366 Cu\n0.145086 0.145086 0.145086 Cu\n0.560636 0.560633 0.560635 Cu\n0.854916 0.854911 0.854915 Cu\n0.249275 0.249274 0.249275 As\n0.750727 0.750723 0.750726 As\n",
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],
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"density": 6.733845820699134,
"density_atomic": 0.05773757519961735,
"volume": 121.23820537663299,
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"formula_full": "Sr1 Cu4 As2",
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{
"id": "jvasp-35544",
"created_at": "2022-09-04T14:37:31.222470Z",
"updated_at": "2022-09-04T14:37:31.222497Z",
"structure_string": "Sr4 Cu4\n1.0\n2.165706 -3.751113 0.000000\n2.165706 3.751113 -0.000000\n0.000000 0.000000 15.220692\nSr Cu\n4 4\ndirect\n0.666668 0.333334 0.380354 Sr\n0.333334 0.666668 0.619646 Sr\n0.333334 0.666668 0.880354 Sr\n0.666668 0.333334 0.119646 Sr\n0.666668 0.333334 0.750000 Cu\n0.333334 0.666668 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.000000 0.000000 0.250000 Cu\n",
"nsites": 8,
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"elements": [
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"density": 4.060122805151291,
"density_atomic": 0.03234937888672948,
"volume": 247.29995676305856,
"volume_molar": 18.61593936961316,
"formula_full": "Sr4 Cu4",
"formula_reduced": "SrCu",
"formula_anonymous": "AB",
"energy_above_hull": 0.0852457142857143,
"spacegroup": 194
},
{
"id": "jvasp-51101",
"created_at": "2022-09-04T14:38:12.899554Z",
"updated_at": "2022-09-04T14:38:12.899579Z",
"structure_string": "Sr1 Cr1 W2\n1.0\n-0.000000 3.262741 3.262741\n3.262741 0.000000 3.262741\n3.262741 3.262741 0.000000\nSr Cr W\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.750000 W\n",
"nsites": 4,
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"elements": [
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"density": 12.126426093124572,
"density_atomic": 0.05758139664292283,
"volume": 69.46688050665108,
"volume_molar": 10.458483314228824,
"formula_full": "Sr1 Cr1 W2",
"formula_reduced": "SrCrW2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-51149",
"created_at": "2022-09-04T14:36:22.491177Z",
"updated_at": "2022-09-04T14:36:22.491206Z",
"structure_string": "Sr1 Cr1 Rh2\n1.0\n-0.000000 3.262872 3.262872\n3.262872 -0.000000 3.262872\n3.262872 3.262872 0.000000\nSr Cr Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 8.25610860219153,
"density_atomic": 0.05757446147036664,
"volume": 69.47524818896977,
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"formula_full": "Sr1 Cr1 Rh2",
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{
"id": "jvasp-51237",
"created_at": "2022-09-04T14:36:34.714715Z",
"updated_at": "2022-09-04T14:36:34.714747Z",
"structure_string": "Sr1 Cr1 Pd2\n1.0\n0.000187 3.411116 3.411053\n3.411161 0.000191 3.411050\n3.411227 3.411179 0.000125\nSr Cr Pd\n1 1 2\ndirect\n0.750000 0.749999 0.750002 Sr\n0.499994 0.500003 0.499997 Cr\n1.000002 0.999996 0.000003 Pd\n0.250002 0.249999 0.250002 Pd\n",
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"elements": [
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"density": 7.373283964396988,
"density_atomic": 0.050392606525912535,
"volume": 79.37672360613352,
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"formula_full": "Sr1 Cr1 Pd2",
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"spacegroup": 216
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{
"id": "jvasp-117076",
"created_at": "2022-09-04T14:38:47.486592Z",
"updated_at": "2022-09-04T14:38:47.486620Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n7.460198 -0.000000 0.000000\n0.000000 6.597525 0.126073\n-0.000000 -0.148323 7.581889\nSr Cr O\n4 4 16\ndirect\n0.000018 0.363592 0.250013 Sr\n0.500018 0.136408 0.749987 Sr\n-0.000018 0.636408 0.749986 Sr\n0.499982 0.863591 0.250013 Sr\n0.499986 0.639232 0.749967 Cr\n0.500014 0.360767 0.250033 Cr\n0.000014 0.139233 0.749967 Cr\n-0.000014 0.860767 0.250033 Cr\n0.678157 0.511091 0.249985 O\n0.321882 0.511111 0.250102 O\n0.678118 0.488889 0.749897 O\n-0.000063 0.709876 0.425036 O\n0.499937 0.790123 0.574963 O\n0.000057 0.709786 0.074977 O\n0.321843 0.488909 0.750015 O\n0.821844 0.011091 0.249985 O\n0.500063 0.209877 0.425037 O\n-0.000057 0.290214 0.925023 O\n0.178157 -0.011090 0.750015 O\n0.178118 0.011111 0.250103 O\n0.500057 0.790213 0.925023 O\n0.499944 0.209786 0.074977 O\n0.821882 -0.011111 0.749898 O\n0.000063 0.290124 0.574963 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-O-Sr",
"density": 3.622804868376708,
"density_atomic": 0.06428950764388833,
"volume": 373.31130505681443,
"volume_molar": 9.36722177646432,
"formula_full": "Sr4 Cr4 O16",
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"spacegroup": 63
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{
"id": "jvasp-26268",
"created_at": "2022-09-04T14:38:36.231292Z",
"updated_at": "2022-09-04T14:38:36.231319Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n0.000000 6.775595 0.014123\n7.425831 0.000000 0.000000\n0.000000 -5.159387 -6.935352\nSr Cr O\n4 4 16\ndirect\n0.331708 0.342259 0.228706 Sr\n0.668291 0.842259 0.271294 Sr\n0.668291 0.657741 0.771294 Sr\n0.331708 0.157741 0.728706 Sr\n0.814478 0.334914 0.198289 Cr\n0.185521 0.834914 0.301712 Cr\n0.185521 0.665086 0.801711 Cr\n0.814477 0.165086 0.698289 Cr\n0.377912 0.659903 0.379975 O\n0.622087 0.159903 0.120025 O\n0.831425 0.101257 0.523211 O\n0.168574 0.601257 0.976789 O\n0.168574 0.898742 0.476789 O\n0.831425 0.398743 0.023212 O\n0.700917 0.003819 0.757997 O\n0.098710 0.219880 0.881360 O\n0.299081 0.996181 0.242003 O\n0.700918 0.496181 0.257997 O\n0.377912 0.840097 0.879975 O\n0.901289 0.719880 0.618640 O\n0.901289 0.780120 0.118640 O\n0.098710 0.280120 0.381360 O\n0.299081 0.503819 0.742003 O\n0.622087 0.340097 0.620025 O\n",
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"density": 3.881763127801224,
"density_atomic": 0.06888492462150218,
"volume": 348.40714614803375,
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"formula_full": "Sr4 Cr4 O16",
"formula_reduced": "SrCrO4",
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"spacegroup": 14
},
{
"id": "jvasp-8619",
"created_at": "2022-09-04T14:36:34.318980Z",
"updated_at": "2022-09-04T14:36:34.319000Z",
"structure_string": "Sr1 Cr1 O3\n1.0\n3.836518 -0.000000 -0.000000\n0.000000 3.836518 -0.000000\n0.000000 0.000000 3.836518\nSr Cr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"elements": [
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"volume": 56.46921109239558,
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"formula_full": "Sr1 Cr1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-107788",
"created_at": "2022-09-04T14:36:03.285232Z",
"updated_at": "2022-09-04T14:36:03.285258Z",
"structure_string": "Sr1 Cr1 O3\n1.0\n3.832796 -0.000000 0.000000\n0.000000 3.832796 0.000000\n-0.000000 -0.000000 3.832796\nSr Cr O\n1 1 3\ndirect\n0.500001 0.500001 0.500001 Sr\n0.000000 0.000000 0.000000 Cr\n0.500001 0.000000 -0.000000 O\n-0.000000 0.500001 -0.000000 O\n0.000000 0.000000 0.500001 O\n",
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"formula_full": "Sr1 Cr1 O3",
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},
{
"id": "jvasp-109689",
"created_at": "2022-09-04T14:38:19.966123Z",
"updated_at": "2022-09-04T14:38:19.966144Z",
"structure_string": "Sr2 Cr2 O4\n1.0\n4.755574 -0.127207 -2.305987\n-2.856931 4.397122 -0.672532\n-0.082571 0.127049 5.284515\nSr Cr O\n2 2 4\ndirect\n0.499999 0.249999 0.750000 Sr\n0.499998 0.749999 0.250000 Sr\n0.000003 0.500002 0.500003 Cr\n0.000002 0.000002 0.000000 Cr\n0.000003 0.250002 0.750002 O\n0.999997 0.749999 0.250002 O\n0.499995 0.749999 0.749996 O\n0.499999 0.249996 0.250000 O\n",
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"volume": 108.98216831456907,
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"formula_full": "Sr2 Cr2 O4",
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},
{
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"created_at": "2022-09-04T14:38:39.862626Z",
"updated_at": "2022-09-04T14:38:39.862641Z",
"structure_string": "Sr2 Cr2 H2 O4\n1.0\n4.770789 -0.037780 -2.411671\n1.788702 4.422941 2.411671\n-0.025261 0.037786 5.345643\nSr Cr H O\n2 2 2 4\ndirect\n0.750000 0.750000 0.499999 Sr\n0.250000 0.250001 0.499999 Sr\n0.500000 0.500000 -0.000001 Cr\n0.000001 -0.000000 0.000001 Cr\n0.249999 0.750000 -0.000001 H\n0.750000 0.250000 0.999999 H\n0.250000 0.749999 0.500000 O\n0.749999 0.250002 0.499999 O\n0.249999 0.250001 0.000000 O\n0.749999 0.750001 -0.000000 O\n",
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"formula_full": "Sr2 Cr2 H2 O4",
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"formula_anonymous": "ABCD2",
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}
]
}