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{
"id": "jvasp-76787",
"created_at": "2022-09-04T14:37:12.585313Z",
"updated_at": "2022-09-04T14:37:12.585333Z",
"structure_string": "Ca2 Cd1 Hg1\n1.0\n-6.481900 6.631795 -9.157163\n-4.437784 2.777107 -1.061201\n-4.219834 6.931617 -4.327510\nCa Cd Hg\n2 1 1\ndirect\n0.749852 -0.000363 0.000362 Ca\n0.250148 0.000364 -0.000364 Ca\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000001 -0.000001 Hg\n",
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{
"id": "jvasp-109927",
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"structure_string": "Ca2 Cd1 Hg1\n1.0\n4.627554 -0.000000 2.671719\n1.542518 4.362899 2.671719\n-0.000000 -0.000000 5.343439\nCa Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-82111",
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"structure_string": "Ca2 Cd1 Ga1\n1.0\n-16.478512 2.203035 -5.916333\n-9.963918 0.465382 -0.802142\n-8.754207 3.886963 -2.897424\nCa Cd Ga\n2 1 1\ndirect\n0.023839 -0.182924 -0.182923 Ca\n-0.023839 0.182924 0.182923 Ca\n0.499999 0.000000 0.000001 Cd\n0.000000 0.000000 0.000000 Ga\n",
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"volume": 127.74297715371371,
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"formula_full": "Ca2 Cd1 Ga1",
"formula_reduced": "Ca2CdGa",
"formula_anonymous": "ABC2",
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"spacegroup": 71
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{
"id": "jvasp-77526",
"created_at": "2022-09-04T14:37:08.457931Z",
"updated_at": "2022-09-04T14:37:08.457958Z",
"structure_string": "Ca2 Cd1 Ga1\n1.0\n-10.774103 0.000000 -6.220432\n-7.138922 0.294544 -0.075888\n-6.104522 3.209674 -1.867521\nCa Cd Ga\n2 1 1\ndirect\n0.757964 -0.000000 -0.000000 Ca\n0.242036 -0.000000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Cd-Ga",
"density": 3.2346268843872195,
"density_atomic": 0.029706627642062965,
"volume": 134.65008711847918,
"volume_molar": 20.27204444934361,
"formula_full": "Ca2 Cd1 Ga1",
"formula_reduced": "Ca2CdGa",
"formula_anonymous": "ABC2",
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"spacegroup": 71
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{
"id": "jvasp-80165",
"created_at": "2022-09-04T14:37:15.487635Z",
"updated_at": "2022-09-04T14:37:15.487663Z",
"structure_string": "Ca2 Cd1 Ag1\n1.0\n-8.732372 -1.930096 -8.193523\n-3.622746 -1.739804 -7.547525\n-4.377570 -3.874808 -6.240110\nCa Cd Ag\n2 1 1\ndirect\n0.750351 0.002017 0.002025 Ca\n0.249648 -0.002018 -0.002023 Ca\n0.500000 -0.000001 0.000001 Cd\n-0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"density": 5.680404303364322,
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"volume": 87.82550676653614,
"volume_molar": 13.222439101660326,
"formula_full": "Ca2 Cd1 Ag1",
"formula_reduced": "Ca2CdAg",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-10723",
"created_at": "2022-09-04T14:38:03.810526Z",
"updated_at": "2022-09-04T14:38:03.810550Z",
"structure_string": "Ca2 C4 S4 N4\n1.0\n5.802483 0.029833 0.076542\n2.249011 5.348986 0.076542\n0.006243 0.004171 7.705466\nCa C S N\n2 4 4 4\ndirect\n0.413714 0.586285 0.750000 Ca\n0.586285 0.413715 0.250000 Ca\n0.747539 0.017607 0.899365 C\n0.017607 0.747540 0.399364 C\n0.252460 0.982393 0.100635 C\n0.982392 0.252460 0.600635 C\n0.860228 0.734331 0.826936 S\n0.265669 0.139771 0.673064 S\n0.139770 0.265669 0.173064 S\n0.734330 0.860230 0.326936 S\n0.659222 0.226972 0.950639 N\n0.226972 0.659223 0.450638 N\n0.773027 0.340777 0.549362 N\n0.340777 0.773028 0.049361 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-Ca-N-S",
"density": 2.174409804405528,
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"volume": 238.63696047480062,
"volume_molar": 10.26503833227004,
"formula_full": "Ca2 C4 S4 N4",
"formula_reduced": "CaC2(SN)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 15
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{
"id": "jvasp-8195",
"created_at": "2022-09-04T14:37:51.446730Z",
"updated_at": "2022-09-04T14:37:51.446753Z",
"structure_string": "Ca2 C4\n1.0\n3.812333 0.000000 0.000000\n-1.906167 3.403787 -1.074783\n0.000000 0.071092 7.414763\nCa C\n2 4\ndirect\n0.797280 0.594562 0.753334 Ca\n0.202719 0.405438 0.246666 Ca\n0.079449 0.158899 0.564612 C\n0.920550 0.841102 0.435388 C\n0.452280 0.904561 0.058886 C\n0.547719 0.095439 0.941114 C\n",
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"density": 2.2058183554175863,
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"volume": 96.50799902376352,
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"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
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"spacegroup": 12
},
{
"id": "jvasp-52602",
"created_at": "2022-09-04T14:37:05.057660Z",
"updated_at": "2022-09-04T14:37:05.057680Z",
"structure_string": "Ca2 C4\n1.0\n3.764497 0.000000 0.000000\n0.000000 4.869180 0.000000\n0.000000 0.000000 5.329022\nCa C\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.871313 0.500002 C\n0.500000 0.628687 0.000002 C\n0.500000 0.371313 -0.000002 C\n0.000000 0.128687 0.499998 C\n",
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"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
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"spacegroup": 71
},
{
"id": "jvasp-7816",
"created_at": "2022-09-04T14:36:39.640245Z",
"updated_at": "2022-09-04T14:36:39.640264Z",
"structure_string": "Ca2 C4\n1.0\n3.764017 0.006832 0.966895\n1.476924 3.462161 0.966895\n-0.043238 -0.028620 7.359972\nCa C\n2 4\ndirect\n0.824850 0.175151 0.249999 Ca\n0.175150 0.824848 0.749999 Ca\n0.141894 0.423071 0.439781 C\n0.576929 0.858105 0.060218 C\n0.423071 0.141894 0.939781 C\n0.858106 0.576928 0.560218 C\n",
"nsites": 6,
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"volume": 96.04593355334136,
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"formula_full": "Ca2 C4",
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"spacegroup": 15
},
{
"id": "jvasp-93915",
"created_at": "2022-09-04T14:36:09.641642Z",
"updated_at": "2022-09-04T14:36:09.641668Z",
"structure_string": "Ca2 C4\n1.0\n3.733321 0.000000 -0.000000\n-1.866661 4.360648 -0.000000\n-0.000000 -0.000000 4.743737\nCa C\n2 4\ndirect\n0.146426 0.292851 0.250000 Ca\n0.853575 0.707149 0.750000 Ca\n0.437859 0.875718 0.397151 C\n0.562141 0.124283 0.602850 C\n0.437859 0.875718 0.102850 C\n0.562141 0.124283 0.897151 C\n",
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{
"id": "jvasp-9573",
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"structure_string": "Ca2 C2 O6\n1.0\n4.584989 -0.037409 4.362468\n1.847305 4.196545 4.362468\n-0.057856 -0.037409 6.328499\nCa C O\n2 2 6\ndirect\n0.499999 0.499999 0.500001 Ca\n0.000000 0.000000 0.000000 Ca\n0.749999 0.749999 0.750002 C\n0.250000 0.250000 0.250001 C\n0.750000 0.492881 0.007119 O\n0.007117 0.749999 0.492884 O\n0.507117 0.992881 0.250002 O\n0.249999 0.507117 0.992884 O\n0.992882 0.249999 0.507119 O\n0.492881 0.007118 0.750001 O\n",
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"formula_full": "Ca2 C2 O6",
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{
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"created_at": "2022-09-04T14:38:13.265961Z",
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"structure_string": "Ca2 C2 O6\n1.0\n4.319036 0.000000 0.000000\n0.000000 4.962645 0.000000\n0.000000 0.000000 4.947644\nCa C O\n2 2 6\ndirect\n0.604681 0.500000 0.000000 Ca\n0.395320 0.000000 0.500000 Ca\n0.989365 0.000000 0.000000 C\n0.010636 0.500000 0.500000 C\n0.131713 0.227773 0.000000 O\n0.131713 0.772228 0.000000 O\n0.313642 0.500000 0.500000 O\n0.686358 0.000000 0.000000 O\n0.868288 0.272227 0.500000 O\n0.868288 0.727774 0.500000 O\n",
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"spacegroup": 59
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