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{
"id": "jvasp-24338",
"created_at": "2022-09-04T14:38:19.377394Z",
"updated_at": "2022-09-04T14:38:19.377414Z",
"structure_string": "Ba10 Al4 In4 Ir2 Cl2 O26\n1.0\n2.954675 -5.117648 0.000000\n2.954675 5.117648 0.000000\n-0.000000 -0.000000 25.475164\nBa Al In Ir Cl O\n10 4 4 2 2 26\ndirect\n0.000000 0.000000 0.750000 Ba\n0.666668 0.333334 0.039819 Ba\n0.333334 0.666668 0.539819 Ba\n0.333334 0.666668 0.368888 Ba\n0.666668 0.333334 0.631112 Ba\n0.666668 0.333334 0.868888 Ba\n0.333334 0.666668 0.960181 Ba\n0.333334 0.666668 0.131112 Ba\n0.666668 0.333334 0.460181 Ba\n0.000000 0.000000 0.250000 Ba\n0.333334 0.666668 0.681827 Al\n0.666668 0.333334 0.181828 Al\n0.666668 0.333334 0.318172 Al\n0.333334 0.666668 0.818172 Al\n0.000000 0.000000 0.612157 In\n0.000000 0.000000 0.387842 In\n0.000000 0.000000 0.887842 In\n0.000000 0.000000 0.112158 In\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666668 0.333334 0.750000 Cl\n0.333334 0.666668 0.250000 Cl\n0.666668 0.333334 0.250000 O\n0.173037 0.346074 0.844530 O\n0.173037 0.346074 0.655469 O\n0.826964 0.653927 0.344530 O\n0.687899 0.843950 0.047621 O\n0.826964 0.173038 0.155469 O\n0.843950 0.156052 0.547621 O\n0.653927 0.826964 0.655469 O\n0.346074 0.173037 0.155469 O\n0.843950 0.687899 0.952379 O\n0.312102 0.156051 0.952379 O\n0.687899 0.843950 0.452379 O\n0.333334 0.666668 0.750000 O\n0.312102 0.156051 0.547621 O\n0.843950 0.156052 0.952379 O\n0.156051 0.312102 0.452379 O\n0.346074 0.173037 0.344530 O\n0.156052 0.843950 0.047621 O\n0.156052 0.843950 0.452379 O\n0.826964 0.173038 0.344530 O\n0.173038 0.826964 0.844530 O\n0.843950 0.687899 0.547621 O\n0.156051 0.312102 0.047621 O\n0.826964 0.653927 0.155469 O\n0.173038 0.826964 0.655469 O\n0.653927 0.826964 0.844530 O\n",
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"volume": 770.4192271777862,
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"formula_full": "Ba10 Al4 In4 Ir2 Cl2 O26",
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{
"id": "jvasp-38877",
"created_at": "2022-09-04T14:37:54.669996Z",
"updated_at": "2022-09-04T14:37:54.670021Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n-0.000001 5.068541 0.000021\n6.426169 0.000000 -0.039771\n-3.136918 -2.534306 -8.713843\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.686651 0.737192 0.000525 Na\n0.686131 0.262811 0.999480 Na\n0.122652 0.457368 0.912833 H\n0.014062 0.109570 0.667371 H\n0.573962 0.538515 0.637977 H\n0.906086 0.667362 0.530178 H\n0.539198 0.883237 0.513147 H\n0.204230 0.953460 0.911093 H\n0.375924 0.332640 0.469826 H\n0.935979 0.461488 0.362030 H\n0.346675 0.890427 0.332622 H\n0.293137 0.046533 0.088905 H\n0.209828 0.542641 0.087163 H\n0.026065 0.116759 0.486850 H\n0.639374 0.668535 0.325498 C\n0.313894 0.331459 0.674503 C\n0.105669 0.169810 0.603339 N\n0.438250 0.400099 0.586477 N\n0.502306 0.830181 0.396657 N\n0.851755 0.599897 0.413527 N\n0.025712 0.107791 0.235887 Cl\n0.789815 0.892220 0.764113 Cl\n0.572750 0.584318 0.180233 O\n0.370002 -0.000004 -0.000000 O\n0.040024 0.500008 -0.000000 O\n0.392531 0.415678 0.819767 O\n",
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"elements": [
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"density_atomic": 0.09140343499704986,
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"volume_molar": 6.588527838362278,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
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{
"id": "jvasp-40242",
"created_at": "2022-09-04T14:37:54.596586Z",
"updated_at": "2022-09-04T14:37:54.596613Z",
"structure_string": "Rb2 Zn2 H4 Se4 Cl2 O12\n1.0\n0.000000 6.454022 -0.002285\n6.022929 0.000000 0.000000\n0.000000 -2.459622 -10.571489\nRb Zn H Se Cl O\n2 2 4 4 2 12\ndirect\n0.000000 0.835713 0.250000 Rb\n0.000000 0.164287 0.750000 Rb\n0.500000 0.441026 0.250000 Zn\n0.500000 0.558974 0.750000 Zn\n0.072495 0.343043 0.090406 H\n0.927505 0.343043 0.409593 H\n0.072495 0.656957 0.590406 H\n0.927505 0.656957 0.909593 H\n0.704087 0.306842 0.011601 Se\n0.295912 0.306842 0.488398 Se\n0.704088 0.693158 0.511601 Se\n0.295912 0.693158 0.988398 Se\n0.500000 0.944169 0.750000 Cl\n0.500000 0.055831 0.250000 Cl\n0.969329 0.212300 0.076777 O\n0.683105 0.516880 0.114288 O\n0.243201 0.548217 0.116163 O\n0.756799 0.548217 0.383837 O\n0.316895 0.516880 0.385712 O\n0.030671 0.212300 0.423222 O\n0.969329 0.787700 0.576777 O\n0.683105 0.483120 0.614288 O\n0.243201 0.451783 0.616163 O\n0.756799 0.451783 0.883837 O\n0.316895 0.483120 0.885712 O\n0.030671 0.787700 0.923222 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Rb2 Zn2 H4 Se4 Cl2 O12",
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{
"id": "jvasp-51693",
"created_at": "2022-09-04T14:37:35.608639Z",
"updated_at": "2022-09-04T14:37:35.608663Z",
"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n4.584763 -0.039240 3.191494\n-3.677356 6.875089 0.000000\n-4.584763 0.039240 3.191494\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.500000 Cu\n0.499999 0.500000 0.000000 Cu\n0.566557 0.764147 0.433442 P\n0.433441 0.235853 0.566557 P\n-0.000000 0.500000 0.000000 H\n0.199461 0.713743 0.800537 H\n0.800537 0.286257 0.199462 H\n0.151614 0.570711 0.848385 O\n0.848384 0.429289 0.151614 O\n0.331339 0.267664 0.265130 O\n0.734869 0.267664 0.668659 O\n0.687456 0.684399 0.312543 O\n0.265129 0.732336 0.331340 O\n0.312543 0.315601 0.687456 O\n0.668659 0.732336 0.734869 O\n0.686886 0.001207 0.313112 F\n0.313112 -0.001207 0.686886 F\n",
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"elements": [
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],
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"density_atomic": 0.08987646817986046,
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"formula_full": "K1 Cu2 P2 H3 O8 F2",
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{
"id": "jvasp-57178",
"created_at": "2022-09-04T14:37:35.148702Z",
"updated_at": "2022-09-04T14:37:35.148720Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n5.279737 0.008903 -0.491698\n-2.679157 4.549486 -0.491698\n-0.056589 -0.099192 10.203134\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 -0.000000 K\n0.000000 0.000000 0.500000 Na\n0.333808 0.666193 0.500000 Mg\n0.666192 0.333808 0.500000 Mg\n0.748680 0.088541 0.777028 Si\n0.911459 0.251320 0.222971 Si\n0.088541 0.748681 0.777028 Si\n0.251320 0.911459 0.222971 Si\n0.936882 0.443850 0.843951 O\n0.322423 0.959668 0.382694 O\n0.063118 0.556150 0.156048 O\n0.677577 0.040333 0.617305 O\n0.050975 0.050975 0.165575 O\n0.949025 0.949026 0.834424 O\n0.556150 0.063118 0.156048 O\n0.443850 0.936883 0.843951 O\n0.040333 0.677577 0.617305 O\n0.959667 0.322423 0.382694 O\n0.593442 0.593442 0.389203 F\n0.406558 0.406558 0.610796 F\n",
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"volume": 244.80904756137545,
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"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
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{
"id": "jvasp-61109",
"created_at": "2022-09-04T14:36:22.327729Z",
"updated_at": "2022-09-04T14:36:22.327759Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335948 4.335948 4.469422\n4.335948 -4.335948 4.469422\n4.335948 4.335948 -4.469422\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.665778 0.622904 0.650903 Na\n0.972001 0.014875 0.349098 Na\n0.985125 0.334222 0.957127 Na\n0.377096 0.027999 0.042874 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.518282 0.758391 0.267962 Si\n0.490429 0.250319 0.732038 Si\n0.241610 0.509572 0.759891 Si\n0.749681 0.481718 0.240110 Si\n0.000000 0.000000 0.000000 Cl\n0.571441 0.288382 0.982199 O\n0.711618 0.693817 0.283058 O\n0.698865 0.392234 0.389157 O\n0.607765 0.996923 0.306631 O\n0.690292 0.301135 0.693370 O\n0.443359 0.716274 0.433451 O\n0.282825 0.009910 0.566550 O\n0.990090 0.556640 0.272915 O\n0.283726 0.717175 0.727085 O\n0.410759 0.428560 0.716942 O\n0.306183 0.589241 0.017801 O\n0.003077 0.309708 0.610843 O\n",
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
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{
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"created_at": "2022-09-04T14:36:31.335260Z",
"updated_at": "2022-09-04T14:36:31.335286Z",
"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.390664 -0.046922 -0.837358\n-3.389738 5.832191 -0.290671\n-0.009356 0.001844 8.860151\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.274984 0.615077 0.641591 Na\n0.725014 0.384923 0.358408 Na\n0.221931 0.881763 0.357154 Na\n0.778067 0.118237 0.642846 Na\n-0.000000 0.500000 0.000000 Al\n0.240771 0.237793 0.505803 H\n0.759227 0.762206 0.494196 H\n0.712327 0.887855 0.299714 C\n0.287671 0.112145 0.700286 C\n0.795621 0.610258 0.714472 C\n0.204377 0.389742 0.285527 C\n0.286647 0.260353 0.339413 O\n0.153679 0.507864 0.373499 O\n0.846319 0.492135 0.626500 O\n0.175853 0.392498 0.135665 O\n0.824145 0.607501 0.864335 O\n0.713351 0.739647 0.660586 O\n0.648720 0.008867 0.372691 O\n0.708205 0.867803 0.156632 O\n0.205739 0.233770 0.617935 O\n0.794259 0.766229 0.382065 O\n0.351279 0.991132 0.627309 O\n0.291793 0.132196 0.843368 O\n0.154003 0.788523 0.107351 F\n0.250444 0.609729 0.891080 F\n0.749555 0.390270 0.108919 F\n0.845995 0.211477 0.892649 F\n",
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{
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"created_at": "2022-09-04T14:36:12.966899Z",
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"structure_string": "Li2 Mg2 Mn1 Fe1 P4 O16\n1.0\n4.783543 -0.008854 0.002133\n-0.068369 5.900800 -0.000052\n-0.123612 -0.012911 10.010835\nLi Mg Mn Fe P O\n2 2 1 1 4 16\ndirect\n-0.000975 0.539382 -0.008305 Li\n0.489820 0.958365 0.492966 Li\n0.028803 0.748985 0.277966 Mg\n0.472820 0.749592 0.776293 Mg\n0.554867 0.250114 0.218681 Mn\n0.968372 0.247530 0.723763 Fe\n0.919337 0.747868 0.595258 P\n0.572951 0.751973 0.094436 P\n0.093550 0.251710 0.400844 P\n0.415154 0.249300 0.907039 P\n0.679675 0.751023 0.951432 O\n0.789494 0.545087 0.676405 O\n0.770006 0.241594 0.380558 O\n0.732684 0.262682 0.890468 O\n0.709261 0.953199 0.176503 O\n0.726641 0.545768 0.166381 O\n0.337378 0.247108 0.057653 O\n0.228608 0.452682 0.326373 O\n0.273845 0.049734 0.829750 O\n0.257509 0.738735 0.105671 O\n0.236117 0.761499 0.607679 O\n0.771410 0.956555 0.666929 O\n0.237807 0.039342 0.339647 O\n0.161909 0.252085 0.551895 O\n0.260764 0.457552 0.842657 O\n0.812188 0.750545 0.451052 O\n",
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{
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"created_at": "2022-09-04T14:36:17.828182Z",
"updated_at": "2022-09-04T14:36:17.828208Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335747 4.335747 4.469991\n4.335747 -4.335747 4.469991\n4.335747 4.335747 -4.469991\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971952 0.014792 0.349069 Na\n0.665724 0.622883 0.650932 Na\n0.377117 0.028048 0.042840 Na\n0.985208 0.334276 0.957161 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490436 0.250312 0.732035 Si\n0.518277 0.758403 0.267966 Si\n0.749689 0.481723 0.240125 Si\n0.241597 0.509564 0.759876 Si\n0.000000 0.000000 0.000000 Cl\n0.306182 0.589261 0.017795 O\n0.410739 0.428534 0.716922 O\n0.003079 0.309719 0.610821 O\n0.690281 0.301101 0.693360 O\n0.607741 0.996921 0.306641 O\n0.282831 0.009918 0.566573 O\n0.443346 0.716259 0.433428 O\n0.283742 0.717170 0.727088 O\n0.990082 0.556654 0.272913 O\n0.711613 0.693818 0.283079 O\n0.571467 0.288388 0.982206 O\n0.698899 0.392259 0.389180 O\n",
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{
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