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{
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{
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"structure_string": "Ba1 C2\n1.0\n4.901971 0.000000 -0.134168\n0.000000 4.161803 0.000000\n-0.407103 0.000000 4.046417\nBa C\n1 2\ndirect\n0.466663 0.000000 -0.199989 Ba\n-0.146891 0.000000 -0.643984 C\n0.080228 0.000000 0.243972 C\n",
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{
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"structure_string": "Ba1 C2\n1.0\n2.607734 1.505576 2.473178\n-2.607734 1.505576 2.473178\n-0.000000 -3.011151 2.473178\nBa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.585007 0.585007 0.585005 C\n0.414995 0.414995 0.414994 C\n",
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{
"id": "jvasp-117549",
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"updated_at": "2022-09-04T14:38:53.130386Z",
"structure_string": "Ba1 C2\n1.0\n4.411148 0.000000 0.000000\n0.000000 4.457786 0.000000\n0.000000 0.000000 4.565016\nBa C\n1 2\ndirect\n0.466644 0.000000 0.000000 Ba\n-0.033322 0.000000 0.637830 C\n-0.033322 0.000000 0.362171 C\n",
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"elements": [
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"volume": 89.76626371262809,
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{
"id": "jvasp-10713",
"created_at": "2022-09-04T14:37:19.897757Z",
"updated_at": "2022-09-04T14:37:19.897783Z",
"structure_string": "Ba2 C4 S4 N4\n1.0\n6.179946 0.027562 0.240697\n2.335749 5.721606 0.240697\n0.067762 0.045748 8.377307\nBa C S N\n2 4 4 4\ndirect\n0.900875 0.099125 0.750001 Ba\n0.099125 0.900875 0.250000 Ba\n0.753830 0.492835 0.100701 C\n0.492835 0.753830 0.600701 C\n0.246170 0.507166 0.899300 C\n0.507166 0.246170 0.399300 C\n0.345381 0.239439 0.838998 S\n0.760562 0.654619 0.661004 S\n0.654619 0.760562 0.161003 S\n0.239438 0.345382 0.338997 S\n0.827874 0.297250 0.057032 N\n0.297250 0.827874 0.557032 N\n0.702750 0.172127 0.442969 N\n0.172127 0.702751 0.942969 N\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ba-C-N-S",
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"density_atomic": 0.047370834979533184,
"volume": 295.5404946112682,
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"formula_full": "Ba2 C4 S4 N4",
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{
"id": "jvasp-117552",
"created_at": "2022-09-04T14:38:46.032385Z",
"updated_at": "2022-09-04T14:38:46.032407Z",
"structure_string": "Ba1 C3\n1.0\n4.186457 -0.105652 0.373247\n-0.119437 -2.783974 0.546230\n-0.616807 0.477687 -5.047158\nBa C\n1 3\ndirect\n0.709483 -0.009459 0.018256 Ba\n0.332557 0.656889 0.350454 C\n0.149688 0.755316 0.547410 C\n0.075745 0.314870 0.667403 C\n",
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"elements": [
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"density": 5.035390382674473,
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"volume": 57.16926319975183,
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"formula_full": "Ba1 C3",
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{
"id": "jvasp-110285",
"created_at": "2022-09-04T14:37:54.908080Z",
"updated_at": "2022-09-04T14:37:54.908100Z",
"structure_string": "Ba1 Ca1\n1.0\n4.639116 0.115442 0.000000\n-0.116901 4.639079 0.000000\n0.000000 0.000000 4.656281\nBa Ca\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.500000 0.500000 Ca\n",
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"elements": [
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"density": 2.9378967200929837,
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"spacegroup": 221
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{
"id": "jvasp-69061",
"created_at": "2022-09-04T14:36:18.287834Z",
"updated_at": "2022-09-04T14:36:18.287853Z",
"structure_string": "Ba1 Ca2 Bi1\n1.0\n4.226853 0.000000 -0.000000\n0.000000 4.226853 -0.000000\n-0.000000 -0.000000 8.837476\nBa Ca Bi\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.680406 Ca\n0.000000 0.000000 0.319595 Ca\n0.500000 0.500000 0.500000 Bi\n",
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"elements": [
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"density": 4.485060713545422,
"density_atomic": 0.025333631860038196,
"volume": 157.89287624052375,
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"formula_full": "Ba1 Ca2 Bi1",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
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{
"id": "jvasp-68952",
"created_at": "2022-09-04T14:36:10.978539Z",
"updated_at": "2022-09-04T14:36:10.978553Z",
"structure_string": "Ba1 Ca2 Ga1\n1.0\n3.761145 0.000000 0.000000\n0.000000 3.761145 0.000000\n0.000000 0.000000 10.146749\nBa Ca Ga\n1 2 1\ndirect\n0.500001 0.500001 0.500000 Ba\n0.000000 0.000000 0.828617 Ca\n0.000000 0.000000 0.171383 Ca\n0.500001 0.500001 0.000000 Ga\n",
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"elements": [
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"volume": 143.5380595326312,
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"formula_full": "Ba1 Ca2 Ga1",
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{
"id": "jvasp-50615",
"created_at": "2022-09-04T14:37:17.380911Z",
"updated_at": "2022-09-04T14:37:17.380920Z",
"structure_string": "Ba1 Ca2 I6\n1.0\n7.977286 -0.000003 -0.000112\n-3.988645 6.908590 0.000072\n-0.000072 0.000012 7.354651\nBa Ca I\n1 2 6\ndirect\n-0.000023 -0.000000 0.999982 Ba\n0.333326 0.666667 0.499996 Ca\n0.666659 0.333334 0.499996 Ca\n-0.000012 0.638680 0.743657 I\n0.000002 0.361306 0.256354 I\n0.361307 0.361320 0.743658 I\n0.638697 0.638694 0.256354 I\n0.361273 -0.000000 0.256364 I\n0.638674 0.000001 0.743638 I\n",
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"density": 4.010377230260453,
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"formula_full": "Ba1 Ca2 I6",
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{
"id": "jvasp-42943",
"created_at": "2022-09-04T14:36:06.959185Z",
"updated_at": "2022-09-04T14:36:06.959218Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n-0.000000 7.663398 0.000000\n-12.150897 3.831699 -0.103170\n-0.205393 0.000000 8.165693\nBa Ca I\n2 4 12\ndirect\n0.780958 -0.000000 0.750000 Ba\n0.219042 -0.000000 0.250000 Ba\n0.407456 0.658799 0.844833 Ca\n0.933746 0.658799 0.344833 Ca\n0.066254 0.341201 0.655166 Ca\n0.592545 0.341201 0.155167 Ca\n0.823854 0.216321 0.460804 I\n0.959827 0.216321 0.960804 I\n0.196557 0.423735 0.318456 I\n0.379708 0.423735 0.818456 I\n0.620292 0.576264 0.181544 I\n0.176146 0.783680 0.539196 I\n0.040173 0.783680 0.039196 I\n0.348026 0.127789 0.588462 I\n0.651974 0.872211 0.411538 I\n0.475815 0.872211 0.911538 I\n0.803443 0.576264 0.681543 I\n0.524185 0.127789 0.088462 I\n",
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"formula_full": "Ba2 Ca4 I12",
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{
"id": "jvasp-49852",
"created_at": "2022-09-04T14:37:11.981952Z",
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"structure_string": "Ba2 Ca4 I12\n1.0\n7.590095 -0.000000 0.000000\n-0.000000 7.590095 0.000000\n0.000000 0.000000 14.435256\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332528 Ca\n0.000000 0.000000 0.667472 Ca\n0.500000 0.500000 0.167472 Ca\n0.500000 0.500000 0.832528 Ca\n0.815641 0.184358 0.500000 I\n0.684358 0.684358 0.000000 I\n0.707897 0.707897 0.680251 I\n0.707897 0.707897 0.319749 I\n0.292102 0.292102 0.680251 I\n0.184358 0.815641 0.500000 I\n0.315641 0.315641 0.000000 I\n0.792102 0.207898 0.180251 I\n0.207898 0.792102 0.819749 I\n0.207898 0.792102 0.180251 I\n0.292102 0.292102 0.319749 I\n0.792102 0.207898 0.819749 I\n",
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