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{
"id": "jvasp-47445",
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"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.219873 -2.436344 -0.006364\n-4.217872 2.432878 -0.003182\n1.395631 0.805767 -9.448169\nLi Si Ni O\n7 2 3 12\ndirect\n0.673448 0.666668 0.996837 Li\n0.916665 0.666668 0.750000 Li\n0.835128 0.342764 0.502816 Li\n0.322108 0.342764 0.997184 Li\n0.159882 0.666668 0.503162 Li\n0.511223 0.990572 0.502816 Li\n0.998202 0.990573 0.997183 Li\n0.583388 0.333222 0.750000 Si\n0.249943 0.000112 0.750000 Si\n0.751375 -0.002751 0.250000 Ni\n0.081957 0.336085 0.250000 Ni\n0.416666 0.666667 0.250000 Ni\n0.252868 0.295519 0.644390 O\n0.795245 0.666668 0.370448 O\n0.712025 0.338357 0.138164 O\n0.951609 0.295520 0.855610 O\n0.511365 0.666668 0.644576 O\n0.881721 0.037815 0.644390 O\n0.449617 0.338357 0.361835 O\n0.321965 0.666668 0.855423 O\n0.038086 0.666667 0.129552 O\n0.580463 0.037815 0.855610 O\n0.383715 -0.005023 0.138164 O\n0.121307 -0.005023 0.361836 O\n",
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{
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{
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"structure_string": "H16 C30 S4 O2\n1.0\n3.814037 0.031908 -0.059447\n-0.009299 10.319767 4.876155\n-0.254566 -0.012311 13.382197\nH C S O\n16 30 4 2\ndirect\n0.508198 0.714557 0.450652 H\n0.817773 0.624184 0.631416 H\n0.016496 0.837063 0.449949 H\n0.511709 0.336629 0.450744 H\n0.309841 0.745989 0.632034 H\n0.805044 0.245627 0.632829 H\n0.684139 0.907184 0.308111 H\n0.183027 0.407130 0.308254 H\n0.313440 0.123833 0.632108 H\n0.442843 0.123989 0.962933 H\n0.378879 0.045567 0.119802 H\n0.878114 0.545571 0.119873 H\n0.638515 0.673997 0.774506 H\n0.137383 0.173905 0.774651 H\n0.003855 0.214217 0.451344 H\n0.943610 0.624065 0.962863 H\n0.410972 0.333187 0.041365 C\n0.574618 0.400463 0.490126 C\n0.077269 0.900693 0.489694 C\n0.744299 0.349002 0.593080 C\n0.246954 0.849205 0.592648 C\n0.484792 0.533400 0.435184 C\n0.575867 0.611535 0.489617 C\n0.836575 0.427209 0.647621 C\n0.336824 0.927206 0.647582 C\n0.073702 0.111376 0.489963 C\n0.747916 0.559959 0.592801 C\n0.245754 0.059773 0.593147 C\n0.910965 0.833160 0.041366 C\n0.985038 0.033443 0.435145 C\n0.531684 0.219759 0.140041 C\n0.790161 0.818407 0.942697 C\n0.516092 0.869623 0.755607 C\n0.309908 0.215670 0.913418 C\n0.810424 0.715703 0.913358 C\n0.169638 0.512116 0.273464 C\n0.670361 0.012161 0.273370 C\n0.031677 0.719732 0.140041 C\n0.652002 0.744202 0.809289 C\n0.151270 0.244152 0.809384 C\n0.511825 0.087723 0.169323 C\n0.290164 0.318436 0.942695 C\n0.305580 0.583845 0.327151 C\n0.805841 0.083894 0.327113 C\n0.015828 0.369634 0.755645 C\n0.011309 0.587694 0.169383 C\n0.087416 0.452944 0.836590 S\n0.587100 0.952872 0.836632 S\n0.234724 0.748117 0.246114 S\n0.734418 0.248149 0.246154 S\n0.911029 0.943337 0.041364 O\n0.411036 0.443365 0.041363 O\n",
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{
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"created_at": "2022-09-04T14:36:56.018551Z",
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"structure_string": "Na2 Pd1 Au1 F6\n1.0\n5.302344 -0.000000 3.061310\n1.767448 4.999098 3.061310\n-0.000000 -0.000000 6.122620\nNa Pd Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Au\n0.759872 0.240128 0.240128 F\n0.240128 0.240128 0.759872 F\n0.240128 0.759872 0.759872 F\n0.240128 0.759872 0.240128 F\n0.759872 0.240128 0.759872 F\n0.759872 0.759872 0.240128 F\n",
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{
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"created_at": "2022-09-04T14:36:50.939653Z",
"updated_at": "2022-09-04T14:36:50.939680Z",
"structure_string": "K2 Nd1 Cu1 Cl6\n1.0\n6.370659 -0.000000 3.678102\n2.123553 6.006315 3.678102\n-0.000000 -0.000000 7.356204\nK Nd Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750001 0.749999 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.499999 Cu\n0.259823 0.740177 0.740176 Cl\n0.740176 0.740177 0.259823 Cl\n0.740176 0.259824 0.259823 Cl\n0.740176 0.259824 0.740176 Cl\n0.259823 0.740177 0.259823 Cl\n0.259823 0.259824 0.740176 Cl\n",
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{
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"created_at": "2022-09-04T14:37:06.673149Z",
"updated_at": "2022-09-04T14:37:06.673185Z",
"structure_string": "Ba1 Y1 Co2 O5\n1.0\n3.865864 -0.000000 -0.000000\n0.000000 3.865864 -0.000000\n-0.000000 0.000000 7.367003\nBa Y Co O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.499999 0.499999 0.267327 Co\n0.499999 0.499999 0.732672 Co\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.692306 O\n0.499999 0.000000 0.307694 O\n0.000000 0.499999 0.307694 O\n0.000000 0.499999 0.692306 O\n",
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{
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"created_at": "2022-09-04T14:36:51.612018Z",
"updated_at": "2022-09-04T14:36:51.612037Z",
"structure_string": "Ba2 Na2 B2 O6\n1.0\n5.528362 0.002760 0.755211\n2.684356 4.832911 0.755211\n0.013624 0.008022 6.169039\nBa Na B O\n2 2 2 6\ndirect\n0.833867 0.833866 0.242816 Ba\n0.166133 0.166133 0.757184 Ba\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.832006 0.832006 0.751375 B\n0.167994 0.167994 0.248625 B\n0.888635 0.316331 0.210560 O\n0.683668 0.111364 0.789440 O\n0.111365 0.683668 0.789440 O\n0.316332 0.888635 0.210560 O\n0.701687 0.701687 0.680635 O\n0.298313 0.298313 0.319365 O\n",
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{
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"updated_at": "2022-09-04T14:37:04.745163Z",
"structure_string": "Na8 Li4 Ga4 As8\n1.0\n5.886641 -0.000000 -0.000000\n0.000000 9.169418 -1.388351\n0.000000 0.013724 9.273918\nNa Li Ga As\n8 4 4 8\ndirect\n0.750000 0.572234 0.927766 Na\n0.223193 0.823613 0.176387 Na\n0.276807 0.323613 0.676387 Na\n0.776807 0.176387 0.823613 Na\n0.750000 0.072234 0.427766 Na\n0.250000 0.427766 0.072234 Na\n0.250000 0.927766 0.572234 Na\n0.723193 0.676387 0.323613 Na\n0.500000 0.380665 0.380665 Li\n0.500000 0.619335 0.619335 Li\n0.000000 0.119335 0.119335 Li\n0.000000 0.880665 0.880665 Li\n0.500000 0.868299 0.868299 Ga\n0.500000 0.131701 0.131701 Ga\n0.000000 0.631701 0.631701 Ga\n0.000000 0.368299 0.368299 Ga\n0.250000 0.641514 0.858486 As\n0.721772 0.892669 0.107331 As\n0.778228 0.392669 0.607332 As\n0.278228 0.107331 0.892669 As\n0.221772 0.607331 0.392669 As\n0.750000 0.358486 0.141514 As\n0.250000 0.141514 0.358486 As\n0.750000 0.858486 0.641514 As\n",
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{
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"structure_string": "Ta1 Ti1 C1 N1\n1.0\n2.961111 -0.002859 4.490125\n1.345136 2.637953 4.490125\n-0.004673 -0.002859 5.378603\nTa Ti C N\n1 1 1 1\ndirect\n0.747207 0.747204 0.747203 Ta\n0.253993 0.253992 0.253992 Ti\n0.997942 0.997937 0.997936 C\n0.500863 0.500861 0.500860 N\n",
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{
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"structure_string": "Mo1 W3 Se4 S4\n1.0\n3.258501 -0.000000 0.000000\n-1.629251 2.821938 -0.000692\n0.000000 -0.008846 33.718248\nMo W Se S\n1 3 4 4\ndirect\n0.666342 0.332684 0.276982 Mo\n0.332573 0.665148 0.093176 W\n0.333504 0.667009 0.467348 W\n0.667578 0.335155 0.665412 W\n0.334404 0.668809 0.716023 Se\n0.666678 0.333359 0.416690 Se\n0.666997 0.333993 0.518017 Se\n0.334087 0.668173 0.614736 Se\n0.333154 0.666308 0.322831 S\n0.665770 0.331539 0.047146 S\n0.666037 0.332073 0.139236 S\n0.332873 0.665747 0.231149 S\n",
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{
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"created_at": "2022-09-04T14:36:59.919641Z",
"updated_at": "2022-09-04T14:36:59.919667Z",
"structure_string": "Mg2 Mn2 Ge4 O12\n1.0\n5.160757 -0.235039 0.900311\n1.045920 6.601814 0.573197\n-0.327658 -0.088912 6.700089\nMg Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.272505 0.727495 Mg\n0.250000 0.727495 0.272505 Mg\n0.750001 0.906036 0.093964 Mn\n0.250000 0.093964 0.906037 Mn\n0.787453 0.396634 0.207826 Ge\n0.712548 0.792173 0.603366 Ge\n0.212548 0.603366 0.792174 Ge\n0.287452 0.207826 0.396634 Ge\n0.638363 0.976992 0.785503 O\n0.861637 0.214498 0.023007 O\n0.611087 0.624066 0.146132 O\n0.888913 0.853868 0.375934 O\n0.388913 0.375934 0.853869 O\n0.899422 0.567553 0.709637 O\n0.100578 0.432447 0.290364 O\n0.399422 0.709636 0.567554 O\n0.138363 0.785502 0.976993 O\n0.600578 0.290363 0.432447 O\n0.111087 0.146132 0.624066 O\n0.361637 0.023007 0.214498 O\n",
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}