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{
"id": "jvasp-64295",
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"structure_string": "Ba4 Se1 Cl1\n1.0\n0.000000 4.925177 4.925177\n4.925177 0.000000 4.925177\n4.925177 4.925177 -0.000000\nBa Se Cl\n4 1 1\ndirect\n0.122726 0.625758 0.625758 Ba\n0.625758 0.625758 0.625758 Ba\n0.625758 0.122726 0.625758 Ba\n0.625758 0.625758 0.122726 Ba\n0.000000 0.000000 0.000000 Se\n0.250000 0.250000 0.250000 Cl\n",
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"structure_string": "Ba4 Co1 Sn1\n1.0\n-0.000000 4.925049 4.925049\n4.925049 0.000000 4.925049\n4.925049 4.925049 -0.000000\nBa Co Sn\n4 1 1\ndirect\n0.123860 0.625380 0.625380 Ba\n0.625380 0.625380 0.625380 Ba\n0.625380 0.123860 0.625380 Ba\n0.625380 0.625380 0.123860 Ba\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Sn\n",
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{
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"updated_at": "2022-09-04T14:38:08.717612Z",
"structure_string": "Ti2 Co12 P7\n1.0\n0.000000 8.879061 0.001438\n3.499386 0.000000 0.000000\n0.000000 -4.438313 -7.690202\nTi Co P\n2 12 7\ndirect\n0.666663 0.000000 0.333328 Ti\n0.333342 0.500001 0.666663 Ti\n0.768423 0.500001 0.866389 Co\n0.133604 0.500001 0.902031 Co\n0.097967 0.500001 0.231585 Co\n0.882073 0.000000 0.721922 Co\n0.278071 0.000000 0.160147 Co\n0.839849 0.000000 0.117931 Co\n0.944367 0.500001 0.558260 Co\n0.441740 0.500001 0.386105 Co\n0.559461 0.000000 0.625261 Co\n0.374739 0.000000 0.934195 Co\n0.065808 0.000000 0.440546 Co\n0.613893 0.500001 0.055642 Co\n0.121374 0.000000 0.707488 P\n0.410568 0.500001 0.121352 P\n0.710781 0.500001 0.589422 P\n0.878644 0.500001 0.289220 P\n-0.000006 0.000000 -0.000002 P\n0.292517 0.000000 0.413886 P\n0.586116 0.000000 0.878627 P\n",
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{
"id": "jvasp-112034",
"created_at": "2022-09-04T14:38:43.232380Z",
"updated_at": "2022-09-04T14:38:43.232406Z",
"structure_string": "H8 C14 S1 O1\n1.0\n3.761546 -0.055888 -0.529525\n-1.806935 5.941990 -0.131717\n-0.066909 -0.202548 10.760589\nH C S O\n8 14 1 1\ndirect\n0.629211 0.138753 0.168905 H\n0.073059 0.166226 0.590835 H\n0.648202 0.788541 0.401158 H\n0.312997 0.946885 0.781688 H\n0.524371 0.757694 0.169162 H\n0.385440 0.887050 0.559953 H\n0.751528 0.168368 0.401434 H\n0.001869 0.225884 0.810824 H\n0.082503 0.371099 0.756216 C\n0.929470 0.294730 0.351177 C\n0.121517 0.338092 0.631389 C\n0.857358 0.278032 0.220641 C\n0.048935 0.631205 0.936263 C\n0.132073 0.590750 0.810643 C\n0.199833 0.485434 0.419354 C\n0.419146 0.647793 0.350857 C\n0.055845 0.450494 0.153240 C\n0.257286 0.775996 0.738623 C\n0.301754 0.741498 0.614817 C\n0.350223 0.630770 0.219992 C\n0.920295 0.437214 0.015915 C\n0.218872 0.520936 0.556447 C\n0.985400 0.868200 0.987151 S\n0.654922 0.274229 0.963359 O\n",
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{
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"created_at": "2022-09-04T14:36:05.875352Z",
"updated_at": "2022-09-04T14:36:05.875375Z",
"structure_string": "Pb4 S4\n1.0\n0.000000 -4.027969 0.000000\n-5.885917 0.000000 0.688833\n-0.421169 0.000000 -10.027769\nPb S\n4 4\ndirect\n0.250000 0.761821 0.612396 Pb\n0.750000 0.238179 0.387604 Pb\n0.250000 0.234088 0.899660 Pb\n0.750000 0.765913 0.100341 Pb\n0.250000 0.741287 0.907177 S\n0.750000 0.258713 0.092824 S\n0.750000 0.068982 0.658284 S\n0.250000 0.931018 0.341717 S\n",
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"volume": 238.9098423169134,
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"spacegroup": 11
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{
"id": "jvasp-111796",
"created_at": "2022-09-04T14:38:41.877163Z",
"updated_at": "2022-09-04T14:38:41.877188Z",
"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n5.504401 0.000000 0.000000\n0.000000 5.504401 0.000000\n0.000000 0.000000 7.884874\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.247722 Ti\n0.500000 0.000000 0.752277 Ti\n0.500000 0.000000 0.247722 Ti\n0.000000 0.500000 0.752277 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718823 0.281176 0.751265 O\n0.208669 0.791331 0.245042 O\n0.281176 0.718823 0.751265 O\n0.718823 0.718823 0.248734 O\n0.791331 0.791331 0.754958 O\n0.281176 0.281176 0.248734 O\n0.500000 0.000000 0.000000 O\n0.208669 0.208669 0.754958 O\n0.791331 0.208669 0.245042 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Na1 Sr2 La1 Ti4 O12",
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{
"id": "jvasp-43698",
"created_at": "2022-09-04T14:38:15.455624Z",
"updated_at": "2022-09-04T14:38:15.455642Z",
"structure_string": "Li2 Fe4 F14\n1.0\n0.000000 5.225701 -0.089085\n4.972688 0.000000 0.000000\n0.000000 -1.293310 -9.170845\nLi Fe F\n2 4 14\ndirect\n0.500000 0.089007 0.750000 Li\n0.500000 0.910994 0.250000 Li\n0.060852 0.748384 0.931780 Fe\n0.060852 0.251616 0.431780 Fe\n0.939148 0.748384 0.568220 Fe\n0.939148 0.251616 0.068220 Fe\n0.773157 0.429377 0.494310 F\n0.773157 0.570623 0.994310 F\n0.649310 0.106700 0.120315 F\n0.649310 0.893301 0.620315 F\n0.350689 0.106700 0.379685 F\n0.350689 0.893301 0.879685 F\n0.125662 0.923704 0.116069 F\n0.226842 0.570623 0.505690 F\n0.874338 0.076296 0.883931 F\n0.125662 0.076296 0.616070 F\n0.000000 0.419533 0.250000 F\n0.000000 0.580468 0.750000 F\n0.226842 0.429377 0.005690 F\n0.874338 0.923704 0.383930 F\n",
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{
"id": "jvasp-21070",
"created_at": "2022-09-04T14:37:29.877480Z",
"updated_at": "2022-09-04T14:37:29.877490Z",
"structure_string": "Ho4 Co4 Sn4\n1.0\n4.568081 -0.000000 0.000000\n0.000000 7.165350 0.000000\n0.000000 0.000000 7.298091\nHo Co Sn\n4 4 4\ndirect\n0.250000 0.477571 0.700832 Ho\n0.250000 0.977571 0.799168 Ho\n0.750000 0.022429 0.200832 Ho\n0.750000 0.522429 0.299168 Ho\n0.750000 0.835522 0.561666 Co\n0.250000 0.164478 0.438333 Co\n0.750000 0.335522 0.938333 Co\n0.250000 0.664478 0.061667 Co\n0.750000 0.701533 0.894915 Sn\n0.250000 0.798467 0.394915 Sn\n0.250000 0.298467 0.105085 Sn\n0.750000 0.201533 0.605085 Sn\n",
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{
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"structure_string": "U2 Br6\n1.0\n3.975473 -6.885722 0.000000\n3.975473 6.885722 0.000000\n0.000000 -0.000000 4.363226\nU Br\n2 6\ndirect\n0.666667 0.333333 0.750001 U\n0.333333 0.666667 0.250000 U\n0.298415 0.914956 0.750001 Br\n0.383458 0.298415 0.250000 Br\n0.701584 0.085043 0.250000 Br\n0.616541 0.701584 0.750001 Br\n0.085043 0.383458 0.750001 Br\n0.914956 0.616541 0.250000 Br\n",
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{
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"created_at": "2022-09-04T14:38:19.318427Z",
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"structure_string": "Li2 Sc1 Cu1 Cl6\n1.0\n6.031410 -0.000000 3.482236\n2.010470 5.686468 3.482236\n-0.000000 -0.000000 6.964472\nLi Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.749690 0.250310 0.250310 Cl\n0.250310 0.250310 0.749690 Cl\n0.250310 0.749690 0.749690 Cl\n0.250310 0.749690 0.250310 Cl\n0.749690 0.250310 0.749690 Cl\n0.749690 0.749690 0.250311 Cl\n",
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{
"id": "jvasp-22664",
"created_at": "2022-09-04T14:37:07.989677Z",
"updated_at": "2022-09-04T14:37:07.989699Z",
"structure_string": "Se4 Br4\n1.0\n4.075323 -0.077307 -0.000000\n-1.031978 3.943253 -0.000000\n0.000000 0.000000 14.938059\nSe Br\n4 4\ndirect\n0.686847 0.955995 0.550403 Se\n0.455996 0.186848 0.050403 Se\n0.186848 0.455996 0.949597 Se\n0.955995 0.686847 0.449597 Se\n0.932842 0.049511 0.831035 Br\n0.432842 0.549511 0.668965 Br\n0.049511 0.932842 0.168965 Br\n0.549511 0.432842 0.331035 Br\n",
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"formula_full": "Se4 Br4",
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"spacegroup": 41
}
]
}