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{
"id": "jvasp-36590",
"created_at": "2022-09-04T14:37:17.493812Z",
"updated_at": "2022-09-04T14:37:17.493827Z",
"structure_string": "Cd1 Ir1 O3\n1.0\n3.945439 -0.000000 -0.000000\n-0.000000 3.945439 -0.000000\n0.000000 -0.000000 3.945439\nCd Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Cd1 Ir1 Ru1\n1.0\n0.000000 3.033675 3.033675\n3.033675 0.000000 3.033675\n3.033675 3.033675 -0.000000\nCd Ir Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.499999 0.499999 0.499999 Ir\n0.749999 0.749999 0.749999 Ru\n",
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{
"id": "jvasp-114188",
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"updated_at": "2022-09-04T14:38:39.902713Z",
"structure_string": "Cd1 Mo1 O1\n1.0\n2.831028 0.000000 -0.000000\n0.000000 2.831028 0.000000\n-0.000000 -0.000000 6.884123\nCd Mo O\n1 1 1\ndirect\n0.000000 0.000000 0.435117 Cd\n0.000000 0.000000 0.853006 Mo\n0.000000 0.000000 0.102961 O\n",
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"elements": [
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"density": 6.752102008343651,
"density_atomic": 0.054373126235802725,
"volume": 55.174315101724076,
"volume_molar": 11.075583062639204,
"formula_full": "Cd1 Mo1 O1",
"formula_reduced": "CdMoO",
"formula_anonymous": "ABC",
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"spacegroup": 99
},
{
"id": "jvasp-119575",
"created_at": "2022-09-04T14:38:51.686877Z",
"updated_at": "2022-09-04T14:38:51.686890Z",
"structure_string": "Cd1 Mo6 S8\n1.0\n6.537221 0.027397 -0.258082\n-0.269549 6.531719 -0.258082\n0.026179 0.027397 6.542261\nCd Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.777309 0.587574 0.445680 Mo\n0.445679 0.777310 0.587573 Mo\n0.587573 0.445680 0.777309 Mo\n0.222691 0.412427 0.554321 Mo\n0.554321 0.222692 0.412427 Mo\n0.412427 0.554321 0.222691 Mo\n0.772453 0.772454 0.772453 S\n0.227547 0.227548 0.227547 S\n0.266749 0.623113 0.870360 S\n0.870360 0.266750 0.623113 S\n0.623113 0.870361 0.266750 S\n0.733251 0.376888 0.129640 S\n0.129640 0.733251 0.376887 S\n0.376887 0.129640 0.733251 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
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],
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"density": 5.611991175419039,
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"volume": 279.4902909946773,
"volume_molar": 11.220865822822047,
"formula_full": "Cd1 Mo6 S8",
"formula_reduced": "Cd(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy_above_hull": 4.023611010000001,
"spacegroup": 148
},
{
"id": "jvasp-36279",
"created_at": "2022-09-04T14:37:11.526912Z",
"updated_at": "2022-09-04T14:37:11.526927Z",
"structure_string": "Cd1 N1\n1.0\n1.651962 -2.861283 -0.000000\n1.651962 2.861283 0.000000\n0.000000 -0.000000 2.978898\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666666 0.500000 N\n",
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"elements": [
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"density": 7.45436211656225,
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"volume": 28.16089777733107,
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"formula_full": "Cd1 N1",
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"formula_anonymous": "AB",
"energy_above_hull": 1.6116965,
"spacegroup": 187
},
{
"id": "jvasp-36267",
"created_at": "2022-09-04T14:37:58.042841Z",
"updated_at": "2022-09-04T14:37:58.042863Z",
"structure_string": "Cd1 N1\n1.0\n2.372891 2.372891 0.000000\n2.372891 -0.000000 -2.372891\n0.000000 2.372891 -2.372891\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 N\n",
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"elements": [
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"density": 7.855857898558899,
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"volume": 26.72165564479309,
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"formula_full": "Cd1 N1",
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"spacegroup": 225
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{
"id": "jvasp-78362",
"created_at": "2022-09-04T14:37:51.305683Z",
"updated_at": "2022-09-04T14:37:51.305708Z",
"structure_string": "Cd1 N1\n1.0\n-2.551772 -2.551772 0.000000\n-2.551772 0.000000 -2.551772\n0.000000 -2.551772 -2.551772\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.749999 0.749999 N\n",
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"elements": [
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"density": 6.316861913471727,
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"volume": 33.23193263288331,
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"formula_full": "Cd1 N1",
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{
"id": "jvasp-36269",
"created_at": "2022-09-04T14:36:52.101657Z",
"updated_at": "2022-09-04T14:36:52.101684Z",
"structure_string": "Cd1 N1\n1.0\n2.551903 2.551903 -0.000000\n2.551903 0.000000 -2.551903\n-0.000000 2.551903 -2.551903\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.749999 0.749999 0.749999 N\n",
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"density": 6.315889149500861,
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"formula_full": "Cd1 N1",
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"spacegroup": 216
},
{
"id": "jvasp-36184",
"created_at": "2022-09-04T14:37:16.469791Z",
"updated_at": "2022-09-04T14:37:16.469809Z",
"structure_string": "Cd1 N1\n1.0\n2.975695 0.000000 0.000000\n0.000000 2.975695 0.000000\n-0.000000 0.000000 2.975695\nCd N\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500001 0.500001 0.500001 N\n",
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"elements": [
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"volume": 26.349067239458826,
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"formula_full": "Cd1 N1",
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},
{
"id": "jvasp-113580",
"created_at": "2022-09-04T14:38:50.252642Z",
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"structure_string": "Cd1 N1 O1\n1.0\n6.350127 -0.000000 0.000000\n-0.000000 6.350127 0.000000\n0.000000 0.000000 4.762595\nCd N O\n1 1 1\ndirect\n0.399750 -0.036110 0.000000 Cd\n0.000700 0.358938 0.000000 N\n-0.136538 -0.177692 0.000000 O\n",
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"volume": 192.04741855379137,
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"formula_full": "Cd1 N1 O1",
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"formula_anonymous": "ABC",
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"spacegroup": 6
},
{
"id": "jvasp-113578",
"created_at": "2022-09-04T14:38:49.357511Z",
"updated_at": "2022-09-04T14:38:49.357536Z",
"structure_string": "Cd1 N1 O2\n1.0\n3.567543 -2.151514 0.755875\n3.567543 2.151514 0.755875\n0.475614 0.000000 3.149047\nCd N O\n1 1 2\ndirect\n0.042063 0.957937 0.500000 Cd\n0.611685 0.388315 -0.000001 N\n0.266811 0.420498 0.162145 O\n0.579502 0.733189 0.837854 O\n",
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{
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"created_at": "2022-09-04T14:38:47.733906Z",
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"structure_string": "Cd1 N1 O2\n1.0\n4.009676 0.000000 0.000000\n0.000000 4.009676 0.000000\n0.000000 0.000000 3.655678\nCd N O\n1 1 2\ndirect\n0.500000 0.500000 0.649185 Cd\n0.000000 0.000000 0.939025 N\n0.000000 0.000000 0.272368 O\n0.500000 0.500000 0.149423 O\n",
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