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{
"id": "jvasp-93407",
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"updated_at": "2022-09-04T14:36:13.487440Z",
"structure_string": "Rb2 Mn2 Sb2\n1.0\n4.726808 0.000000 0.000000\n0.000000 4.726808 -0.000000\n-0.000000 -0.000000 8.443872\nRb Mn Sb\n2 2 2\ndirect\n0.250000 0.250000 0.649507 Rb\n0.750000 0.750000 0.350493 Rb\n0.250000 0.750000 0.000000 Mn\n0.750000 0.250000 0.000000 Mn\n0.250000 0.250000 0.177449 Sb\n0.750000 0.750000 0.822551 Sb\n",
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{
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"structure_string": "Bi4 Mo2 O12\n1.0\n5.440711 0.000000 -0.000000\n0.000000 5.117386 -1.733105\n-0.000000 0.106461 8.736025\nBi Mo O\n4 2 12\ndirect\n0.518994 0.171770 0.343539 Bi\n0.481006 0.828230 0.656460 Bi\n0.018994 0.328230 0.656460 Bi\n0.981006 0.671771 0.343539 Bi\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 -0.000000 Mo\n0.926127 0.110803 0.221607 O\n0.250000 0.768674 0.037346 O\n0.750000 0.731327 0.962653 O\n0.426127 0.389197 0.778392 O\n0.750000 0.231327 0.962653 O\n0.250000 0.498174 0.496347 O\n0.250000 0.268673 0.037346 O\n0.750000 0.001826 0.503652 O\n0.573873 0.610803 0.221607 O\n0.073873 0.889198 0.778392 O\n0.750000 0.501826 0.503652 O\n0.250000 0.998175 0.496347 O\n",
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{
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"created_at": "2022-09-04T14:36:13.480963Z",
"updated_at": "2022-09-04T14:36:13.480979Z",
"structure_string": "Zr2 Nb2 O8\n1.0\n-2.785551 5.278024 2.577078\n2.358486 -5.278024 2.542680\n2.785551 5.278024 -2.577078\nZr Nb O\n2 2 8\ndirect\n0.381918 0.750001 0.131918 Zr\n0.618082 0.250000 0.868082 Zr\n0.852245 0.750001 0.602246 Nb\n0.147754 0.250000 0.397755 Nb\n0.008828 0.717498 0.266629 O\n0.450869 0.217498 0.208670 O\n0.760697 0.806235 0.114305 O\n0.691930 0.306235 0.545537 O\n0.308070 0.693766 0.454463 O\n0.239303 0.193766 0.885695 O\n0.549131 0.782503 0.791331 O\n0.991172 0.282503 0.733372 O\n",
"nsites": 12,
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"volume": 138.92569028623257,
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"formula_full": "Zr2 Nb2 O8",
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"spacegroup": 15
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{
"id": "jvasp-69944",
"created_at": "2022-09-04T14:36:13.480591Z",
"updated_at": "2022-09-04T14:36:13.480619Z",
"structure_string": "Be2 In1 Pd1\n1.0\n3.028633 -0.000000 -0.000000\n-0.000000 3.028633 -0.000000\n0.000000 0.000000 5.965284\nBe In Pd\n2 1 1\ndirect\n0.000000 0.000000 0.005858 Be\n0.499999 0.499999 0.192968 Be\n0.000000 0.000000 0.482752 In\n0.499999 0.499999 0.818421 Pd\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-66356",
"created_at": "2022-09-04T14:36:13.477633Z",
"updated_at": "2022-09-04T14:36:13.477668Z",
"structure_string": "Ba4 Si1 Ru1\n1.0\n0.000000 4.769077 4.769077\n4.769077 0.000000 4.769077\n4.769077 4.769077 0.000000\nBa Si Ru\n4 1 1\ndirect\n0.124660 0.625114 0.625114 Ba\n0.625114 0.625114 0.625114 Ba\n0.625114 0.124660 0.625114 Ba\n0.625114 0.625114 0.124660 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n",
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{
"id": "jvasp-48316",
"created_at": "2022-09-04T14:36:13.477613Z",
"updated_at": "2022-09-04T14:36:13.477628Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n4.912966 0.002430 -0.035763\n-0.804006 4.805929 0.025770\n-2.366585 -2.094056 6.920393\nLi Mn Fe O\n5 3 2 10\ndirect\n0.089251 0.784177 0.585505 Li\n0.710419 0.610804 0.221491 Li\n0.499999 0.500000 0.500000 Li\n0.289580 0.389195 0.778509 Li\n0.910748 0.215822 0.414495 Li\n0.500001 0.000000 0.000000 Mn\n0.114023 0.301977 0.109036 Mn\n0.885976 0.698022 0.890964 Mn\n0.696139 0.099994 0.694241 Fe\n0.303860 0.900005 0.305759 Fe\n0.713126 0.336259 0.947859 O\n0.904890 0.950496 0.140014 O\n0.286873 0.663740 0.052141 O\n0.681013 0.868991 0.454445 O\n0.510004 0.762097 0.758189 O\n0.106176 0.550952 0.335296 O\n0.893823 0.449047 0.664704 O\n0.489995 0.237902 0.241811 O\n0.318986 0.131008 0.545555 O\n0.095109 0.049503 0.859986 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Li5 Mn3 Fe2 O10",
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{
"id": "jvasp-97399",
"created_at": "2022-09-04T14:36:13.477099Z",
"updated_at": "2022-09-04T14:36:13.477130Z",
"structure_string": "Na2 Mo6 P6 O32\n1.0\n6.321393 0.050337 1.225051\n0.673977 7.384349 1.375802\n-0.012348 0.075095 12.881569\nNa Mo P O\n2 6 6 32\ndirect\n0.408679 0.692647 0.675112 Na\n0.591321 0.307353 0.324888 Na\n0.208029 0.214941 0.538236 Mo\n0.791970 0.785059 0.461764 Mo\n0.409678 0.746454 0.162015 Mo\n0.590321 0.253546 0.837985 Mo\n0.064965 0.206240 0.143777 Mo\n0.935035 0.793760 0.856223 Mo\n0.941929 0.515580 0.683935 P\n0.058071 0.484420 0.316065 P\n0.691646 0.148355 0.580320 P\n0.308353 0.851645 0.419680 P\n0.422677 0.837377 0.897876 P\n0.577322 0.162623 0.102124 P\n0.248771 0.806043 0.836369 O\n0.141599 0.977566 0.138516 O\n0.858400 0.022434 0.861484 O\n0.363439 0.235640 0.166134 O\n0.636560 0.764360 0.833866 O\n0.600068 0.576366 0.183154 O\n0.627090 0.173296 0.697532 O\n0.380710 0.728539 0.011903 O\n0.619290 0.271461 0.988097 O\n0.155002 0.610530 0.214122 O\n0.844997 0.389470 0.785877 O\n0.372910 0.826704 0.302468 O\n0.751228 0.193957 0.163630 O\n0.399931 0.423634 0.816845 O\n0.022046 0.673317 0.724651 O\n0.144684 0.417044 0.625162 O\n0.902693 0.683602 0.983156 O\n0.097306 0.316398 0.016843 O\n0.778255 0.586891 0.609778 O\n0.221744 0.413109 0.390222 O\n0.855316 0.582956 0.374838 O\n0.582168 0.958596 0.100194 O\n0.707047 0.942906 0.580466 O\n0.292952 0.057094 0.419534 O\n0.477377 0.745996 0.485653 O\n0.522623 0.254003 0.514346 O\n0.098380 0.772335 0.473327 O\n0.901620 0.227664 0.526673 O\n0.783695 0.969201 0.365408 O\n0.216305 0.030799 0.634591 O\n0.977953 0.326683 0.275349 O\n0.417831 0.041403 0.899806 O\n",
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"density_atomic": 0.07661734011880372,
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"formula_full": "Na2 Mo6 P6 O32",
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{
"id": "jvasp-94237",
"created_at": "2022-09-04T14:36:13.465107Z",
"updated_at": "2022-09-04T14:36:13.465135Z",
"structure_string": "Mg6 Cr1 Fe1\n1.0\n6.057790 0.033571 0.000000\n-2.999823 5.262986 0.000000\n0.000000 0.000000 4.846071\nMg Cr Fe\n6 1 1\ndirect\n0.167245 0.851830 0.250000 Mg\n0.648170 0.332756 0.250000 Mg\n0.662316 0.837685 0.250000 Mg\n0.326779 0.642643 0.750000 Mg\n0.857357 0.173222 0.750000 Mg\n0.835824 0.664176 0.750000 Mg\n0.332484 0.167516 0.750000 Cr\n0.169826 0.330175 0.250000 Fe\n",
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{
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"created_at": "2022-09-04T14:36:13.462854Z",
"updated_at": "2022-09-04T14:36:13.462881Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.465383 0.041546 -1.201994\n-0.784684 6.181577 -1.226413\n-0.032327 0.025497 8.628556\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.941045 0.296699 0.677645 Si\n0.058955 0.703302 0.322357 Si\n0.183473 0.848419 0.480203 H\n0.777419 0.434051 0.986088 H\n0.538102 0.091743 0.254275 H\n0.715013 0.842650 0.657943 H\n0.284987 0.157352 0.342058 H\n0.792495 0.192534 0.068110 H\n0.222581 0.565950 0.013913 H\n0.152344 0.494332 0.275189 H\n0.207505 0.807468 0.931891 H\n0.265226 0.164310 0.131485 H\n0.506674 0.246989 0.947467 H\n0.816527 0.151582 0.519799 H\n0.734774 0.835691 0.868516 H\n0.847656 0.505670 0.724813 H\n0.461898 0.908259 0.745727 H\n0.493326 0.753012 0.052534 H\n0.291812 0.737810 0.035735 C\n0.708188 0.262192 0.964267 C\n0.335715 0.081396 0.230456 C\n0.664285 0.918605 0.769545 C\n0.239560 0.852982 0.185695 N\n0.760440 0.147019 0.814306 N\n0.288797 0.404912 0.636207 Cl\n0.711203 0.595090 0.363794 Cl\n0.036295 0.168885 0.832508 O\n0.963705 0.831116 0.167494 O\n",
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"structure_string": "Li3 Nb1 O4\n1.0\n5.875114 -0.000000 -0.000000\n5.875114 5.143382 0.038740\n2.937557 3.447215 2.437244\nLi Nb O\n3 1 4\ndirect\n0.250000 0.500000 -0.000000 Li\n0.749999 0.500000 -0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.230827 0.000025 0.538296 O\n0.769172 -0.000023 0.461702 O\n0.499999 0.500001 0.499999 O\n-0.000001 0.500001 0.499999 O\n",
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{
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{
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"structure_string": "Dy1 Y1 Fe4\n1.0\n4.414957 -0.000000 2.548976\n-2.943305 4.162460 -0.000000\n0.000000 -0.000000 5.097953\nDy Y Fe\n1 1 4\ndirect\n0.500001 0.750000 0.749999 Dy\n0.000000 0.000000 0.000000 Y\n0.750290 0.375145 0.874566 Fe\n0.249711 0.375145 0.375145 Fe\n0.249712 0.874567 0.375145 Fe\n0.750290 0.375145 0.375145 Fe\n",
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]
}