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{
"id": "jvasp-110076",
"created_at": "2022-09-04T14:37:54.951557Z",
"updated_at": "2022-09-04T14:37:54.951582Z",
"structure_string": "Rb2 Na1 Pd1 F6\n1.0\n5.217612 0.003039 -3.189938\n-1.638870 4.953543 -3.189938\n-0.002194 -0.003039 6.115486\nRb Na Pd F\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.749999 0.500000 Rb\n0.500000 0.500000 -0.000001 Na\n0.000000 0.000000 0.000000 Pd\n0.234763 0.234763 0.469527 F\n0.765237 0.765236 0.530473 F\n0.234763 0.765236 -0.000001 F\n0.765236 0.234763 -0.000000 F\n0.247864 0.247864 -0.000000 F\n0.752135 0.752135 -0.000001 F\n",
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{
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"structure_string": "Li5 Mn2 Co3 O10\n1.0\n4.994936 -0.013288 0.037037\n0.828838 4.933557 0.011903\n2.438711 2.096201 6.894657\nLi Mn Co O\n5 2 3 10\ndirect\n0.499178 0.780330 0.408626 Li\n0.511944 0.588493 0.788049 Li\n0.000294 0.500832 0.499330 Li\n0.497873 0.215397 0.588707 Li\n0.498322 0.397354 0.213348 Li\n0.001513 0.900669 0.694533 Mn\n0.995010 0.104738 0.302349 Mn\n0.996461 0.306766 0.895853 Co\n0.013841 0.702620 0.105714 Co\n0.491039 0.986386 0.001062 Co\n0.223782 0.134792 0.454851 O\n0.226469 0.973632 0.843327 O\n0.772322 0.870197 0.542391 O\n0.767834 0.653275 0.930754 O\n0.247969 0.769188 0.254528 O\n0.224386 0.563677 0.666471 O\n0.765652 0.432751 0.343317 O\n0.764873 0.226779 0.762579 O\n0.227316 0.335443 0.052346 O\n0.770883 0.063476 0.141959 O\n",
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"formula_full": "Li5 Mn2 Co3 O10",
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{
"id": "jvasp-32419",
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"updated_at": "2022-09-04T14:37:56.985611Z",
"structure_string": "H24 C10 N4 O2\n1.0\n5.399529 0.000000 0.000000\n0.000000 6.762062 0.000000\n0.000000 0.000000 8.615557\nH C N O\n24 10 4 2\ndirect\n0.785147 0.321854 0.044493 H\n0.443090 0.688502 0.432238 H\n0.214854 0.178146 0.544493 H\n0.233153 0.633058 0.072197 H\n0.214854 0.821854 0.544493 H\n0.556910 0.811498 0.932238 H\n0.754768 0.866069 0.288479 H\n0.754768 0.133931 0.288479 H\n0.233153 0.366941 0.072197 H\n0.797479 0.322554 0.834394 H\n0.797479 0.677445 0.834394 H\n0.556910 0.188502 0.932238 H\n0.443090 0.311498 0.432238 H\n0.513125 0.000000 0.189748 H\n0.766848 0.866941 0.572197 H\n0.531082 0.000000 0.677594 H\n0.245232 0.633931 0.788479 H\n0.245232 0.366069 0.788479 H\n0.486875 0.500000 0.689748 H\n0.202521 0.822554 0.334394 H\n0.468918 0.500000 0.177594 H\n0.785147 0.678145 0.044493 H\n0.202521 0.177445 0.334394 H\n0.766848 0.133059 0.572197 H\n0.359957 0.500000 0.789186 C\n0.640044 0.000000 0.289186 C\n0.676890 0.319352 0.936765 C\n0.323110 0.180648 0.436765 C\n0.349171 0.500000 0.074602 C\n0.875298 0.500000 0.438985 C\n0.650829 0.000000 0.574603 C\n0.676890 0.680648 0.936765 C\n0.323110 0.819352 0.436765 C\n0.124702 0.000000 0.938986 C\n0.485207 0.000000 0.434126 N\n0.142228 0.000000 0.800501 N\n0.857772 0.500000 0.300501 N\n0.514793 0.500000 0.934126 N\n0.109060 0.000000 0.081328 O\n0.890940 0.500000 0.581328 O\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.12715738991760975,
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"formula_full": "H24 C10 N4 O2",
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},
{
"id": "jvasp-11231",
"created_at": "2022-09-04T14:38:02.635653Z",
"updated_at": "2022-09-04T14:38:02.635674Z",
"structure_string": "Ca1 La2 Sn1 O6\n1.0\n5.131999 -0.026128 2.837562\n1.661528 4.855659 2.837562\n-0.036753 -0.026128 5.864113\nCa La Sn O\n1 2 1 6\ndirect\n0.500001 0.500000 0.499999 Ca\n0.763751 0.763749 0.763748 La\n0.236251 0.236250 0.236250 La\n0.000000 0.000000 0.000000 Sn\n0.343909 0.784056 0.130113 O\n0.784056 0.130113 0.343908 O\n0.130114 0.343908 0.784055 O\n0.656093 0.215944 0.869886 O\n0.869887 0.656092 0.215943 O\n0.215945 0.869886 0.656091 O\n",
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"elements": [
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],
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"density_atomic": 0.06795776727903124,
"volume": 147.15021402837579,
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"formula_full": "Ca1 La2 Sn1 O6",
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},
{
"id": "jvasp-46920",
"created_at": "2022-09-04T14:38:01.807857Z",
"updated_at": "2022-09-04T14:38:01.807871Z",
"structure_string": "Li4 V2 O6 F2\n1.0\n5.010989 -0.026979 -0.009070\n-1.937450 4.788662 -0.049315\n-0.139462 -0.226766 5.710526\nLi V O F\n4 2 6 2\ndirect\n0.821223 0.474227 0.874602 Li\n0.763154 0.488040 0.377157 Li\n0.276981 0.526532 0.600047 Li\n0.233919 0.010761 0.376736 Li\n0.696460 0.925958 0.134819 V\n0.271384 0.071410 0.871935 V\n0.967405 0.783566 0.111770 O\n0.517805 0.220123 0.119133 O\n0.471364 0.254310 0.649855 O\n0.507846 0.754946 0.357600 O\n0.465658 0.783227 0.890147 O\n0.018742 0.217950 0.891826 O\n0.978230 0.240196 0.364760 F\n0.025108 0.744107 0.632840 F\n",
"nsites": 14,
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"elements": [
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},
{
"id": "jvasp-101974",
"created_at": "2022-09-04T14:37:56.116145Z",
"updated_at": "2022-09-04T14:37:56.116165Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.210319 -0.131787 -0.002001\n-2.111169 4.316970 -0.001730\n0.008685 0.009265 19.706980\nSn H C F\n2 24 12 4\ndirect\n0.094879 0.017716 0.526459 Sn\n0.514091 0.913513 0.026446 Sn\n0.165281 0.682063 0.910619 H\n0.481120 0.540567 0.926554 H\n0.988156 0.079062 0.891264 H\n0.665582 0.201176 0.870212 H\n0.620767 0.852205 0.391251 H\n0.443647 0.249178 0.410651 H\n0.127806 0.390662 0.426599 H\n0.213744 0.167646 0.283924 H\n0.892240 0.290821 0.305662 H\n0.716715 0.640432 0.247247 H\n0.395216 0.763618 0.268982 H\n-0.056680 0.730057 0.370201 H\n0.395227 0.763600 0.783898 H\n0.716746 0.640449 0.805639 H\n0.620803 0.852189 0.661647 H\n-0.056615 0.730079 0.682700 H\n0.127831 0.390671 0.626347 H\n0.988219 0.079056 0.161660 H\n0.443680 0.249190 0.642288 H\n0.665672 0.201214 0.182707 H\n0.165336 0.682102 0.142256 H\n0.481164 0.540600 0.126313 H\n0.892226 0.290823 0.747268 H\n0.213751 0.167679 0.769010 H\n0.935310 0.080886 0.302240 C\n0.709672 0.991925 0.873268 C\n0.161819 0.177346 0.423408 C\n0.899255 0.939320 0.373270 C\n0.447110 0.753886 0.923384 C\n0.673655 0.850374 0.250670 C\n0.709726 0.991944 0.179638 C\n0.899293 0.939332 0.679641 C\n0.935319 0.080897 0.750681 C\n0.447162 0.753921 0.129499 C\n0.161850 0.177358 0.629521 C\n0.673654 0.850374 0.802228 C\n0.081940 0.030782 0.026445 F\n0.527028 0.900453 0.526442 F\n0.830239 0.538261 0.526464 F\n0.778751 0.392977 0.026446 F\n",
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"formula_full": "Sn2 H24 C12 F4",
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},
{
"id": "jvasp-46959",
"created_at": "2022-09-04T14:38:02.206860Z",
"updated_at": "2022-09-04T14:38:02.206880Z",
"structure_string": "Li4 Co3 O2 F6\n1.0\n-5.021002 -0.017938 0.001793\n0.896732 5.186222 -0.036170\n-0.072901 -1.767044 -5.509315\nLi Co O F\n4 3 2 6\ndirect\n0.256893 0.974251 0.866078 Li\n0.761007 -0.003277 0.633068 Li\n0.238993 0.003277 0.366933 Li\n0.743107 0.025750 0.133923 Li\n0.501617 0.495754 0.778912 Co\n0.498383 0.504246 0.221089 Co\n0.000000 0.500000 -0.000000 Co\n0.642269 0.254955 0.937170 O\n0.357731 0.745046 0.062831 O\n0.134084 0.207013 0.687748 F\n0.872105 0.771716 0.826577 F\n0.401265 0.744937 0.564562 F\n0.598735 0.255063 0.435439 F\n0.865916 0.792987 0.312254 F\n0.127895 0.228284 0.173424 F\n",
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],
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{
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"updated_at": "2022-09-04T14:37:56.987818Z",
"structure_string": "K4 Zn2 Si4 O12\n1.0\n5.745253 -0.032216 -0.000000\n-2.293833 5.267572 -0.000000\n0.000000 -0.000000 10.542996\nK Zn Si O\n4 2 4 12\ndirect\n0.286486 0.943650 0.574002 K\n0.056350 0.713513 0.925999 K\n0.713513 0.056349 0.074001 K\n0.943649 0.286485 0.425999 K\n0.195024 0.804976 0.250000 Zn\n0.804976 0.195023 0.750000 Zn\n0.362186 0.330865 0.863475 Si\n0.330866 0.362186 0.136525 Si\n0.669134 0.637813 0.636525 Si\n0.637813 0.669134 0.363475 Si\n0.217078 0.054843 0.121083 O\n0.117572 0.473808 0.164646 O\n0.449870 0.550129 0.750000 O\n0.945157 0.782921 0.378917 O\n0.054843 0.217078 0.878917 O\n0.550129 0.449870 0.250000 O\n0.882427 0.526191 0.664646 O\n0.512007 0.512007 0.500000 O\n0.526191 0.882427 0.335354 O\n0.782922 0.945156 0.621084 O\n0.473808 0.117572 0.835354 O\n0.487993 0.487992 0.000000 O\n",
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{
"id": "jvasp-31334",
"created_at": "2022-09-04T14:38:03.339121Z",
"updated_at": "2022-09-04T14:38:03.339151Z",
"structure_string": "Mg1 H12 Se1 O9\n1.0\n5.872169 -0.059136 -0.801670\n-0.910597 5.801437 -0.801670\n-0.051096 -0.059136 5.926417\nMg H Se O\n1 12 1 9\ndirect\n-0.000090 -0.000090 -0.000090 Mg\n0.382201 0.189323 0.815585 H\n0.284024 0.085121 0.421290 H\n0.085121 0.421290 0.284025 H\n0.421289 0.284025 0.085121 H\n0.740809 0.136460 0.630260 H\n0.136460 0.630260 0.740810 H\n0.630260 0.740809 0.136461 H\n0.954376 0.027639 0.536271 H\n0.027639 0.536271 0.954377 H\n0.815584 0.382201 0.189323 H\n0.536271 0.954377 0.027640 H\n0.189323 0.815585 0.382201 H\n0.542009 0.542009 0.542010 Se\n0.964212 0.339528 0.146570 O\n0.339528 0.146569 0.964213 O\n0.874932 0.056211 0.671834 O\n0.056211 0.671834 0.874933 O\n0.671834 0.874933 0.056212 O\n0.501593 0.257185 0.587847 O\n0.257185 0.587847 0.501594 O\n0.587846 0.501594 0.257186 O\n0.146569 0.964212 0.339528 O\n",
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},
{
"id": "jvasp-56854",
"created_at": "2022-09-04T14:37:55.019276Z",
"updated_at": "2022-09-04T14:37:55.019301Z",
"structure_string": "Rb2 Li1 Dy1 Br6\n1.0\n6.676258 -0.000000 -3.820785\n-2.186613 6.308023 -3.820785\n-0.029230 -0.041068 7.692206\nRb Li Dy Br\n2 1 1 6\ndirect\n0.750000 0.250000 0.500001 Rb\n0.250000 0.750000 0.500001 Rb\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Dy\n0.254107 0.745893 0.000001 Br\n0.254107 0.254107 0.508213 Br\n0.745894 0.745893 0.000001 Br\n0.254107 0.254106 0.000000 Br\n0.745893 0.745893 0.491788 Br\n0.745894 0.254106 0.000001 Br\n",
"nsites": 10,
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],
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},
{
"id": "jvasp-26397",
"created_at": "2022-09-04T14:37:56.140257Z",
"updated_at": "2022-09-04T14:37:56.140282Z",
"structure_string": "Dy1 Bi2 Cl1 O4\n1.0\n3.889735 0.000000 0.000000\n0.000000 3.889735 -0.000000\n0.000000 -0.000000 8.964440\nDy Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500001 0.500001 0.280385 Bi\n0.500001 0.500001 0.719615 Bi\n0.000000 0.000000 0.500000 Cl\n0.500001 0.000000 0.846244 O\n0.000000 0.500001 0.846244 O\n0.000000 0.500001 0.153756 O\n0.500001 0.000000 0.153756 O\n",
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{
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"created_at": "2022-09-04T14:37:47.987724Z",
"updated_at": "2022-09-04T14:37:47.987756Z",
"structure_string": "Zn2 Ga1 Ag1 Se4\n1.0\n5.320239 -0.011771 -4.575674\n-1.127997 5.199299 -4.575674\n0.009513 0.011771 7.017238\nZn Ga Ag Se\n2 1 1 4\ndirect\n0.249999 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ag\n0.892481 0.364958 0.000001 Se\n0.364957 0.892481 0.000001 Se\n0.635042 0.635042 0.527524 Se\n0.107519 0.107519 0.472477 Se\n",
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}
]
}