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{
"id": "jvasp-19077",
"created_at": "2022-09-04T14:37:09.569612Z",
"updated_at": "2022-09-04T14:37:09.569638Z",
"structure_string": "Mg4 Al8 S16\n1.0\n5.952668 0.000000 0.000000\n-0.000000 7.255276 0.000000\n0.000000 0.000000 12.554974\nMg Al S\n4 8 16\ndirect\n0.002348 0.750000 0.266200 Mg\n0.502348 0.250000 0.233800 Mg\n0.997653 0.250000 0.733800 Mg\n0.497653 0.750000 0.766199 Mg\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.411368 0.250000 0.914172 Al\n0.088633 0.250000 0.414172 Al\n0.588633 0.750000 0.085827 Al\n0.911368 0.750000 0.585827 Al\n0.760646 0.995725 0.158869 S\n0.739355 0.995725 0.658869 S\n0.239355 0.004275 0.841130 S\n0.739355 0.504275 0.658869 S\n0.239355 0.495725 0.841130 S\n0.260645 0.004275 0.341131 S\n0.770176 0.750000 0.925816 S\n0.711977 0.250000 0.415219 S\n0.229825 0.250000 0.074184 S\n0.729825 0.750000 0.425816 S\n0.288023 0.750000 0.584780 S\n0.788023 0.250000 0.915219 S\n0.760646 0.504275 0.158869 S\n0.211977 0.750000 0.084780 S\n0.270176 0.250000 0.574184 S\n0.260645 0.495725 0.341131 S\n",
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{
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"structure_string": "Ba1 Na1 Cl1\n1.0\n0.000000 4.005112 4.005112\n4.005112 -0.000000 4.005112\n4.005112 4.005112 0.000000\nBa Na Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-28361",
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"updated_at": "2022-09-04T14:35:46.477799Z",
"structure_string": "C6 N2\n1.0\n-1.215427 -2.105251 0.000000\n-1.215427 2.105251 -0.000000\n0.000000 -0.000000 -12.834041\nC N\n6 2\ndirect\n0.006204 0.993799 0.750000 C\n0.993799 0.006204 0.250000 C\n0.666663 0.333340 0.000137 C\n0.333340 0.666663 0.999863 C\n0.333340 0.666663 0.500137 C\n0.666663 0.333340 0.499863 C\n0.672862 0.327141 0.750000 N\n0.327141 0.672862 0.250000 N\n",
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{
"id": "jvasp-98251",
"created_at": "2022-09-04T14:35:42.091519Z",
"updated_at": "2022-09-04T14:35:42.091546Z",
"structure_string": "Ti8 S16 Cl12 O2\n1.0\n8.686912 -0.000000 2.835099\n4.343457 8.054018 1.417549\n-0.072145 0.000000 12.670986\nTi S Cl O\n8 16 12 2\ndirect\n0.863564 0.377838 0.856737 Ti\n0.212191 0.937955 0.211279 Ti\n0.150146 0.062045 0.711279 Ti\n0.136435 0.622162 0.143264 Ti\n0.241403 0.622162 0.356736 Ti\n0.849854 0.937955 0.288721 Ti\n0.787808 0.062045 0.788722 Ti\n0.758596 0.377838 0.643264 Ti\n0.470282 0.691017 0.264331 S\n0.161298 0.308984 0.764331 S\n0.287190 0.863275 0.386145 S\n0.595365 0.577864 0.792462 S\n0.173230 0.422136 0.292462 S\n0.082474 0.859845 0.828427 S\n0.404634 0.422136 0.207538 S\n0.838701 0.691017 0.235669 S\n0.942319 0.140155 0.328427 S\n0.826770 0.577864 0.707538 S\n0.849536 0.863275 0.113856 S\n0.057680 0.859845 0.671574 S\n0.529718 0.308984 0.735670 S\n0.917525 0.140155 0.171574 S\n0.150464 0.136726 0.886145 S\n0.712810 0.136726 0.613856 S\n0.295849 0.782884 0.034431 Cl\n0.565519 0.077589 0.370087 Cl\n0.791694 0.525946 0.005699 Cl\n0.356892 0.077589 0.129913 Cl\n0.078733 0.217116 0.534431 Cl\n0.434480 0.922411 0.629913 Cl\n0.682360 0.525946 0.494301 Cl\n0.643108 0.922411 0.870088 Cl\n0.208306 0.474055 -0.005699 Cl\n0.921266 0.782884 0.465570 Cl\n0.704150 0.217116 0.965570 Cl\n0.317640 0.474055 0.505699 Cl\n0.109700 0.780600 0.250000 O\n0.890299 0.219401 0.750000 O\n",
"nsites": 38,
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"elements": [
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{
"id": "jvasp-70987",
"created_at": "2022-09-04T14:36:12.779179Z",
"updated_at": "2022-09-04T14:36:12.779195Z",
"structure_string": "Sr1 Ca1 Be2\n1.0\n5.145759 -0.000000 -0.000000\n0.000000 5.145759 -0.000000\n-0.000000 0.000000 3.611368\nSr Ca Be\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n",
"nsites": 4,
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"elements": [
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"volume": 95.62481987397096,
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"formula_full": "Sr1 Ca1 Be2",
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{
"id": "jvasp-90055",
"created_at": "2022-09-04T14:35:47.532601Z",
"updated_at": "2022-09-04T14:35:47.532620Z",
"structure_string": "Se1 N2 Cl6\n1.0\n-4.715871 -4.715871 0.000000\n-4.715871 -0.000000 -4.715871\n-0.000000 -4.715871 -4.715871\nSe N Cl\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Se\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.751167 0.248832 0.248832 Cl\n0.751167 0.248832 0.751167 Cl\n0.751167 0.751167 0.248832 Cl\n0.248832 0.751167 0.751167 Cl\n0.248832 0.751167 0.248832 Cl\n0.248832 0.248832 0.751167 Cl\n",
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"elements": [
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"density_atomic": 0.04290686300407852,
"volume": 209.7566535951254,
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"formula_full": "Se1 N2 Cl6",
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"formula_anonymous": "AB2C6",
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{
"id": "jvasp-113657",
"created_at": "2022-09-04T14:38:48.095141Z",
"updated_at": "2022-09-04T14:38:48.095163Z",
"structure_string": "K1 Zn1\n1.0\n3.369300 -1.861223 -0.277971\n3.703029 -8.864144 -1.033822\n1.671391 -4.437697 -3.497895\nK Zn\n1 1\ndirect\n0.163979 0.884663 0.156687 K\n0.664051 0.384615 0.156732 Zn\n",
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"elements": [
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{
"id": "jvasp-47705",
"created_at": "2022-09-04T14:37:29.028216Z",
"updated_at": "2022-09-04T14:37:29.028242Z",
"structure_string": "Li2 V2 H4 O2 F10\n1.0\n5.581600 0.120319 -0.016920\n-2.007528 5.209470 0.016919\n-0.608753 0.408221 7.650482\nLi V H O F\n2 2 4 2 10\ndirect\n0.260119 0.711756 0.494524 Li\n0.711756 0.260119 0.005476 Li\n0.237769 0.237769 0.250000 V\n0.764922 0.764922 0.750000 V\n0.122355 0.205412 0.839773 H\n0.205412 0.122355 0.660227 H\n0.799454 0.874245 0.343535 H\n0.874245 0.799454 0.156465 H\n0.923844 0.923845 0.250000 O\n0.077894 0.077894 0.750000 O\n0.844252 0.641566 0.976621 F\n0.077133 0.417667 0.365352 F\n0.088987 0.315010 0.036038 F\n0.630771 0.978217 0.846129 F\n0.481341 0.481341 0.750000 F\n0.315011 0.088987 0.463962 F\n0.641566 0.844251 0.523379 F\n0.516808 0.516808 0.250000 F\n0.417667 0.077133 0.134648 F\n0.978217 0.630771 0.653871 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li2 V2 H4 O2 F10",
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{
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"created_at": "2022-09-04T14:38:36.214018Z",
"updated_at": "2022-09-04T14:38:36.214044Z",
"structure_string": "Gd1 H9 C5 N2 O8\n1.0\n6.475040 0.109364 1.831058\n2.503610 5.972440 1.831058\n0.132487 0.089742 6.587188\nGd H C N O\n1 9 5 2 8\ndirect\n0.052329 0.947671 0.000000 Gd\n0.969312 0.030688 0.500001 H\n0.618407 0.754018 0.101328 H\n0.245982 0.381592 0.898673 H\n0.844369 0.594925 0.396919 H\n0.405075 0.155631 0.603082 H\n0.552933 0.696830 0.524013 H\n0.303170 0.447067 0.475988 H\n0.604268 0.425190 0.820333 H\n0.574810 0.395732 0.179668 H\n0.574364 0.243027 0.300760 C\n0.756973 0.425635 0.699241 C\n0.115384 0.405536 0.048056 C\n0.594464 0.884616 0.951945 C\n0.124380 0.875620 0.500000 C\n0.716962 0.586332 0.526680 N\n0.413668 0.283038 0.473321 N\n0.214719 0.795829 0.666953 O\n0.204171 0.785281 0.333048 O\n0.950737 0.281895 0.729158 O\n0.718104 0.049263 0.270843 O\n0.420703 0.935516 0.874915 O\n0.064484 0.579297 0.125086 O\n0.737440 0.971848 0.868632 O\n0.028151 0.262560 0.131369 O\n",
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"formula_full": "Gd1 H9 C5 N2 O8",
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{
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"created_at": "2022-09-04T14:38:42.066105Z",
"updated_at": "2022-09-04T14:38:42.066130Z",
"structure_string": "B1 Br2\n1.0\n6.622026 0.000000 2.801613\n0.000000 3.937885 0.000000\n1.768174 0.000000 5.040142\nB Br\n1 2\ndirect\n0.003307 0.000000 0.207666 B\n-0.122471 0.000000 -0.009639 Br\n0.346260 0.000000 -0.009805 Br\n",
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{
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"created_at": "2022-09-04T14:36:19.355261Z",
"updated_at": "2022-09-04T14:36:19.355290Z",
"structure_string": "Sb1 Cl6 O2\n1.0\n6.567670 0.000000 -0.000000\n3.283835 -4.649442 3.935150\n3.283835 -4.649442 -3.935150\nSb Cl O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Sb\n-0.000001 0.693544 0.306456 Cl\n-0.000001 0.306456 0.693544 Cl\n0.441336 0.815115 0.815115 Cl\n0.071568 0.184884 0.184884 Cl\n0.928431 0.815115 0.815115 Cl\n0.558663 0.184884 0.184884 Cl\n0.500000 0.577122 0.422878 O\n0.500000 0.422878 0.577122 O\n",
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"volume": 240.3274866251238,
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"formula_full": "Sb1 Cl6 O2",
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{
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"created_at": "2022-09-04T14:37:27.924083Z",
"updated_at": "2022-09-04T14:37:27.924120Z",
"structure_string": "H4 Br1 N1\n1.0\n4.004667 0.000000 -0.000000\n0.000000 4.004667 0.000000\n-0.000000 0.000000 4.004667\nH Br N\n4 1 1\ndirect\n0.150637 0.150637 0.849364 H\n0.150637 0.849364 0.150637 H\n0.849364 0.150637 0.150637 H\n0.849364 0.849364 0.849364 H\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
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"volume": 64.22427747231943,
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"formula_full": "H4 Br1 N1",
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}
]
}