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{
"id": "jvasp-43698",
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"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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{
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"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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{
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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-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": "2022-09-04T14:38:08.717584Z",
"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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"density": 7.087387933029623,
"density_atomic": 0.08789481427967721,
"volume": 238.92194519211313,
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"formula_full": "Ti2 Co12 P7",
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{
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"created_at": "2022-09-04T14:35:56.029870Z",
"updated_at": "2022-09-04T14:35:56.029895Z",
"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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},
{
"id": "jvasp-29285",
"created_at": "2022-09-04T14:38:00.260619Z",
"updated_at": "2022-09-04T14:38:00.260637Z",
"structure_string": "Mg2 C4 N4\n1.0\n6.184686 0.000000 0.000000\n-0.000000 6.215593 0.000000\n-0.000000 0.000000 6.215593\nMg C N\n2 4 4\ndirect\n0.245939 0.250000 0.250000 Mg\n0.745940 0.750000 0.750000 Mg\n0.446946 0.047651 0.047651 C\n0.446946 0.452349 0.452349 C\n0.946946 0.547651 0.952349 C\n0.946946 0.952349 0.547651 C\n0.055085 0.060880 0.439120 N\n0.055085 0.439120 0.060880 N\n0.555085 0.560879 0.560879 N\n0.555085 0.939120 0.939120 N\n",
"nsites": 10,
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],
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"formula_full": "Mg2 C4 N4",
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{
"id": "jvasp-64295",
"created_at": "2022-09-04T14:36:10.309656Z",
"updated_at": "2022-09-04T14:36:10.309689Z",
"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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},
{
"id": "jvasp-56662",
"created_at": "2022-09-04T14:38:35.036771Z",
"updated_at": "2022-09-04T14:38:35.036797Z",
"structure_string": "Ca4 Mn2 Sb2 O12\n1.0\n0.000000 5.520622 -0.042725\n7.699176 0.000000 0.000000\n0.000000 -0.318724 -5.619225\nCa Mn Sb O\n4 2 2 12\ndirect\n0.479522 0.750000 0.437316 Ca\n0.520478 0.250000 0.562682 Ca\n0.996254 0.750000 0.959726 Ca\n0.003747 0.250000 0.040272 Ca\n0.500000 0.500000 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.301718 0.548993 0.704875 O\n0.581014 0.750000 0.031890 O\n0.698282 0.048993 0.295124 O\n0.105805 0.250000 0.461896 O\n0.186931 0.949569 0.215896 O\n0.813069 0.050432 0.784103 O\n0.186931 0.550432 0.215896 O\n0.301718 0.951007 0.704875 O\n0.894195 0.750000 0.538102 O\n0.698282 0.451007 0.295124 O\n0.813069 0.449568 0.784103 O\n0.418987 0.250000 0.968108 O\n",
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{
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"created_at": "2022-09-04T14:36:59.214816Z",
"updated_at": "2022-09-04T14:36:59.214827Z",
"structure_string": "Te4 O4 F8\n1.0\n5.328748 -0.111635 0.000000\n-0.716227 5.624634 0.000000\n0.000000 0.000000 7.993949\nTe O F\n4 4 8\ndirect\n0.519616 0.354992 0.137652 Te\n0.115199 0.946150 0.908654 Te\n0.480384 0.645008 0.637652 Te\n0.884801 0.053850 0.408654 Te\n0.697521 0.953400 0.611860 O\n0.377245 0.746194 0.856628 O\n0.302479 0.046601 0.111860 O\n0.622755 0.253806 0.356628 O\n0.637870 0.745369 0.327626 F\n0.362130 0.254631 0.827626 F\n0.968995 0.694111 0.063128 F\n0.778558 0.569782 0.764183 F\n0.031005 0.305889 0.563128 F\n0.191332 0.838033 0.558771 F\n0.221441 0.430218 0.264183 F\n0.808668 0.161967 0.058771 F\n",
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{
"id": "jvasp-25035",
"created_at": "2022-09-04T14:37:55.024693Z",
"updated_at": "2022-09-04T14:37:55.024702Z",
"structure_string": "Te4 O4 F8\n1.0\n0.000000 5.329418 0.100999\n7.993910 0.000000 0.000000\n0.000000 -0.728147 -5.622764\nTe O F\n4 4 8\ndirect\n0.480402 0.137638 0.645044 Te\n0.884830 0.908660 0.053940 Te\n0.519598 0.637638 0.354955 Te\n0.115169 0.408660 0.946059 Te\n0.302437 0.611872 0.046540 O\n0.622742 0.856619 0.253796 O\n0.697563 0.111872 0.953459 O\n0.377258 0.356619 0.746203 O\n0.362015 0.327670 0.254648 F\n0.637984 0.827670 0.745351 F\n0.030991 0.063124 0.306041 F\n0.221438 0.764171 0.430182 F\n0.969009 0.563124 0.693959 F\n0.808580 0.558746 0.161903 F\n0.778562 0.264171 0.569817 F\n0.191419 0.058746 0.838096 F\n",
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"volume": 238.9580949880973,
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"formula_full": "Te4 O4 F8",
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{
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"created_at": "2022-09-04T14:36:45.754861Z",
"updated_at": "2022-09-04T14:36:45.754886Z",
"structure_string": "B2 Br6\n1.0\n3.201310 -5.544831 0.000000\n3.201309 5.544831 0.000000\n0.000000 0.000000 6.731259\nB Br\n2 6\ndirect\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.044689 0.361042 0.250000 Br\n0.683647 0.044689 0.750000 Br\n0.361042 0.316353 0.750000 Br\n0.638958 0.683647 0.250000 Br\n0.316353 0.955311 0.250000 Br\n0.955311 0.638958 0.750000 Br\n",
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"formula_full": "B2 Br6",
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}
]
}