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{
"id": "jvasp-14831",
"created_at": "2022-09-04T14:35:55.253967Z",
"updated_at": "2022-09-04T14:35:55.253992Z",
"structure_string": "Si2\n1.0\n2.525271 0.000000 0.981813\n1.262636 3.433069 0.490906\n0.018594 -0.000000 3.690644\nSi\n2\ndirect\n0.374999 0.250000 0.749999 Si\n0.625000 0.750000 0.250000 Si\n",
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{
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"structure_string": "Si2\n1.0\n2.525271 0.000000 0.981813\n1.262636 3.433069 0.490906\n0.018594 -0.000000 3.690644\nSi\n2\ndirect\n0.374999 0.250000 0.749999 Si\n0.625001 0.750000 0.250000 Si\n",
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{
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"created_at": "2022-09-04T14:35:56.680945Z",
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"structure_string": "Na8 Cu4 H16 O16\n1.0\n6.709794 0.000000 0.000000\n0.000000 6.672857 0.000000\n0.000000 0.000000 9.018354\nNa Cu H O\n8 4 16 16\ndirect\n0.998186 0.795000 0.748265 Na\n0.001813 0.205001 0.248265 Na\n0.501813 0.295000 0.248265 Na\n0.498187 0.705001 0.748265 Na\n0.758003 0.494325 0.498184 Na\n0.241996 0.505676 0.998184 Na\n0.741996 0.994325 0.998184 Na\n0.258004 0.005676 0.498184 Na\n0.267880 0.006983 0.998741 Cu\n0.732120 0.993018 0.498741 Cu\n0.232120 0.506983 0.498741 Cu\n0.767879 0.493017 0.998741 Cu\n0.498953 0.260506 0.902359 H\n0.501046 0.739495 0.402359 H\n0.001047 0.760506 0.402359 H\n-0.001047 0.239494 0.902359 H\n0.488187 0.289320 0.599874 H\n0.511813 0.710681 0.099874 H\n0.988186 0.210681 0.599874 H\n0.011813 0.789320 0.099874 H\n0.768581 0.664272 0.238801 H\n0.268581 0.835729 0.238801 H\n0.731418 0.164272 0.738801 H\n0.590762 0.957658 0.254723 H\n0.409237 0.042343 0.754723 H\n0.909237 0.457657 0.754723 H\n0.090763 0.542343 0.254723 H\n0.231419 0.335729 0.738801 H\n0.032295 0.720329 0.503896 O\n0.967705 0.279671 0.003896 O\n0.052277 0.807874 0.996738 O\n0.947723 0.192127 0.496738 O\n0.447723 0.307873 0.496738 O\n0.552276 0.692127 0.996738 O\n0.294500 0.979553 0.221710 O\n0.265645 0.022485 0.774907 O\n0.205500 0.479553 0.721709 O\n0.794500 0.520447 0.221710 O\n0.734354 0.977515 0.274907 O\n0.234355 0.522485 0.274907 O\n0.765645 0.477515 0.774907 O\n0.532295 0.779672 0.503896 O\n0.705499 0.020447 0.721709 O\n0.467705 0.220329 0.003896 O\n",
"nsites": 44,
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"formula_full": "Na8 Cu4 H16 O16",
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{
"id": "jvasp-48932",
"created_at": "2022-09-04T14:35:52.588779Z",
"updated_at": "2022-09-04T14:35:52.588809Z",
"structure_string": "Li3 V1 Cr1 P4 O14\n1.0\n4.942688 -0.007049 0.022689\n-2.258042 6.635253 -0.010769\n-0.021402 -0.078883 8.180230\nLi V Cr P O\n3 1 1 4 14\ndirect\n0.829131 0.341626 0.137896 Li\n0.284692 0.092379 0.335758 Li\n0.167264 0.661842 0.648065 Li\n0.793840 0.277505 0.506680 V\n0.216066 0.727485 0.995185 Cr\n0.596348 0.477959 0.823477 P\n0.797105 0.913662 0.206607 P\n0.210744 0.082384 0.717254 P\n0.394673 0.522671 0.316375 P\n0.196828 0.497371 0.462993 O\n0.234780 0.512102 0.154853 O\n0.381753 0.593897 0.822596 O\n0.613603 0.912981 0.059327 O\n0.621678 0.745639 0.336620 O\n0.417798 0.241374 0.845943 O\n0.799113 0.525551 0.970498 O\n0.562530 0.371183 0.313060 O\n0.753526 0.499619 0.660156 O\n0.139444 0.879961 0.803198 O\n0.876632 0.113389 0.304280 O\n0.952288 0.147123 0.685081 O\n0.383126 0.080125 0.559295 O\n0.082668 0.877266 0.173699 O\n",
"nsites": 23,
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"elements": [
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"density_atomic": 0.08577238858659052,
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"formula_full": "Li3 V1 Cr1 P4 O14",
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{
"id": "jvasp-100893",
"created_at": "2022-09-04T14:36:41.434675Z",
"updated_at": "2022-09-04T14:36:41.434694Z",
"structure_string": "K2 Al1 Tl1 Cl6\n1.0\n6.485222 -0.000000 3.744245\n2.161741 6.114326 3.744245\n-0.000000 -0.000000 7.488490\nK Al Tl Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Tl\n0.779947 0.220052 0.220052 Cl\n0.220052 0.220052 0.779948 Cl\n0.220052 0.779948 0.779947 Cl\n0.220052 0.779948 0.220051 Cl\n0.779947 0.220052 0.779947 Cl\n0.779947 0.779948 0.220051 Cl\n",
"nsites": 10,
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"density_atomic": 0.0336769155655277,
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{
"id": "jvasp-94276",
"created_at": "2022-09-04T14:36:33.292371Z",
"updated_at": "2022-09-04T14:36:33.292389Z",
"structure_string": "Ce1 Mg5\n1.0\n5.804720 0.000000 -0.000000\n-2.902361 5.027036 0.000000\n-0.000000 0.000000 5.098252\nCe Mg\n1 5\ndirect\n0.000000 -0.000000 0.500000 Ce\n0.610274 -0.000000 0.000000 Mg\n0.389726 0.389726 -0.000000 Mg\n0.000000 0.610275 -0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666668 0.500000 Mg\n",
"nsites": 6,
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"volume": 148.76972811294743,
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},
{
"id": "jvasp-52863",
"created_at": "2022-09-04T14:36:59.815030Z",
"updated_at": "2022-09-04T14:36:59.815042Z",
"structure_string": "Rb1 Be2 F5\n1.0\n4.465517 -0.012669 0.050294\n-2.219766 4.151221 -0.147191\n-0.070789 -0.397011 6.108462\nRb Be F\n1 2 5\ndirect\n0.040334 0.015869 0.989132 Rb\n0.280538 0.684382 0.399830 Be\n0.612056 0.347345 0.578409 Be\n0.398704 0.691186 0.168706 F\n0.896392 0.409281 0.406382 F\n0.287415 0.015860 0.489128 F\n0.503007 0.622434 0.571860 F\n0.723551 0.340641 0.809550 F\n",
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"volume": 112.86092318189317,
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"formula_full": "Rb1 Be2 F5",
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"spacegroup": 5
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{
"id": "jvasp-21497",
"created_at": "2022-09-04T14:38:31.085995Z",
"updated_at": "2022-09-04T14:38:31.086020Z",
"structure_string": "Li2 Ca1 Si1 O4\n1.0\n4.307840 -0.012569 -2.194060\n-2.686368 3.994473 -0.446270\n-0.008453 0.012569 4.834389\nLi Ca Si O\n2 1 1 4\ndirect\n0.499999 0.749999 0.250000 Li\n0.500000 0.250000 0.750000 Li\n-0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Si\n0.383935 0.334696 0.334697 O\n0.616064 0.950761 0.950761 O\n-0.000001 0.665303 0.049238 O\n0.000001 0.049239 0.665304 O\n",
"nsites": 8,
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"elements": [
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"formula_full": "Li2 Ca1 Si1 O4",
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},
{
"id": "jvasp-29511",
"created_at": "2022-09-04T14:37:06.457848Z",
"updated_at": "2022-09-04T14:37:06.457874Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.631120 0.000000 0.000000\n0.000000 4.916052 0.000000\n0.000000 0.000000 8.092151\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.501451 0.148287 Cu\n0.000000 0.001451 0.851713 Cu\n0.000000 0.216680 0.669731 C\n0.500000 0.716680 0.330269 C\n0.000000 0.190722 0.120952 Cl\n0.500000 0.690722 0.879048 Cl\n0.000000 0.346546 0.551661 O\n0.500000 0.846546 0.448339 O\n",
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"volume": 144.45116464882352,
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{
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"created_at": "2022-09-04T14:35:55.506908Z",
"updated_at": "2022-09-04T14:35:55.506931Z",
"structure_string": "Ti1 Be2 Cl1\n1.0\n3.292969 -0.000000 0.000000\n0.000000 3.292969 0.000000\n0.000000 0.000000 5.315155\nTi Be Cl\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Cl\n",
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{
"id": "jvasp-120716",
"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
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{
"id": "jvasp-107819",
"created_at": "2022-09-04T14:38:17.881453Z",
"updated_at": "2022-09-04T14:38:17.881478Z",
"structure_string": "K2 Ag1 Sb1 Cl6\n1.0\n6.478854 -0.000000 3.740568\n2.159618 6.108322 3.740568\n-0.000000 -0.000000 7.481136\nK Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Sb\n0.750098 0.249901 0.249902 Cl\n0.249902 0.249901 0.750099 Cl\n0.249902 0.750098 0.750099 Cl\n0.249902 0.750098 0.249902 Cl\n0.750098 0.249901 0.750099 Cl\n0.750098 0.750098 0.249902 Cl\n",
"nsites": 10,
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"volume": 296.0654067603668,
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"formula_full": "K2 Ag1 Sb1 Cl6",
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"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}