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{
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{
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"structure_string": "Ba5 Mg18 Si13\n1.0\n7.286059 -12.619825 0.000000\n7.286059 12.619825 0.000000\n0.000000 0.000000 4.502571\nBa Mg Si\n5 18 13\ndirect\n0.180048 0.000000 0.500000 Ba\n0.819952 0.819952 0.500000 Ba\n0.000000 0.180048 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.195325 0.373020 0.000000 Mg\n0.557823 0.000000 0.000000 Mg\n0.442177 0.442177 0.000000 Mg\n0.000000 0.557823 0.000000 Mg\n0.122209 0.483514 0.500000 Mg\n0.516487 0.638695 0.500000 Mg\n0.638695 0.516487 0.500000 Mg\n0.877792 0.361305 0.500000 Mg\n0.361305 0.877792 0.500000 Mg\n0.721902 0.000000 0.500000 Mg\n0.278098 0.278098 0.500000 Mg\n0.000000 0.721902 0.500000 Mg\n0.177694 0.804675 0.000000 Mg\n0.804675 0.177694 0.000000 Mg\n0.822306 0.626980 0.000000 Mg\n0.373020 0.195325 0.000000 Mg\n0.626980 0.822306 0.000000 Mg\n0.483514 0.122209 0.500000 Mg\n0.629285 0.629285 0.000000 Si\n0.000000 0.370715 0.000000 Si\n0.832692 0.000000 0.000000 Si\n0.167307 0.167307 0.000000 Si\n0.000000 0.832692 0.000000 Si\n0.833271 0.524866 0.500000 Si\n0.524866 0.833271 0.500000 Si\n0.308405 0.475134 0.500000 Si\n0.475134 0.308405 0.500000 Si\n0.166730 0.691595 0.500000 Si\n0.370715 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.691595 0.166730 0.500000 Si\n",
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{
"id": "jvasp-98574",
"created_at": "2022-09-04T14:36:06.815361Z",
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"structure_string": "Ba4 H8 C8 O16\n1.0\n6.359811 0.000000 0.000000\n0.000000 6.638695 0.000000\n0.000000 0.000000 10.951828\nBa H C O\n4 8 8 16\ndirect\n0.441882 0.672938 0.125921 Ba\n0.558117 0.172938 0.374080 Ba\n0.058118 0.327061 0.625921 Ba\n0.941882 0.827061 0.874080 Ba\n0.221034 0.213741 0.043309 H\n0.451025 0.986619 0.783766 H\n0.548975 0.486619 0.716235 H\n0.778966 0.713740 0.456691 H\n0.278966 0.786259 0.543309 H\n0.951025 0.513380 0.216234 H\n0.721034 0.286259 0.956691 H\n0.048975 0.013380 0.283766 H\n-0.033756 -0.078974 0.214580 C\n0.847681 0.801242 0.533079 C\n0.466244 0.578973 0.785421 C\n0.533756 0.078974 0.714580 C\n0.347681 0.698757 0.466921 C\n0.152319 0.301243 0.966921 C\n0.033756 0.421026 0.285421 C\n0.652319 0.198757 0.033079 C\n0.567546 0.622570 0.882600 O\n0.388875 0.515163 0.486620 O\n0.280732 0.633716 0.760812 O\n0.432454 0.122570 0.617400 O\n0.380167 0.793333 0.367135 O\n0.111125 0.484836 0.986620 O\n0.780732 0.866283 0.239188 O\n0.219268 0.366283 0.260812 O\n0.619833 0.293333 0.132865 O\n0.888875 -0.015163 0.513381 O\n0.067546 0.877429 0.117400 O\n0.119833 0.206666 0.867135 O\n0.932453 0.377429 0.382600 O\n0.611124 0.015163 0.013381 O\n0.880167 0.706666 0.632865 O\n0.719268 0.133716 0.739188 O\n",
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{
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"structure_string": "Ba12 B8 N16\n1.0\n4.262086 0.000000 0.000000\n0.000000 11.104663 0.000000\n0.000000 0.000000 14.832829\nBa B N\n12 8 16\ndirect\n0.903291 0.311996 0.386111 Ba\n0.096710 0.811996 0.113889 Ba\n0.596711 0.688004 0.886111 Ba\n0.773053 0.154932 0.092802 Ba\n0.273053 0.345068 0.907198 Ba\n0.226948 0.654932 0.407198 Ba\n0.726948 0.845068 0.592802 Ba\n0.651375 0.962143 0.329335 Ba\n0.151374 0.537857 0.670665 Ba\n0.348626 0.462143 0.170665 Ba\n0.848627 0.037857 0.829336 Ba\n0.403290 0.188004 0.613889 Ba\n0.596026 0.499886 0.520964 B\n0.096026 0.000114 0.479036 B\n0.903975 0.500113 0.020964 B\n0.403975 -0.000114 0.979037 B\n0.232853 0.858641 0.738528 B\n0.732854 0.641359 0.261472 B\n0.767148 0.358641 0.761472 B\n0.267147 0.141359 0.238528 B\n0.429802 0.399859 0.504674 N\n0.348819 0.966978 0.715270 N\n0.848820 0.533022 0.284730 N\n0.929803 0.100141 0.495326 N\n0.651182 0.466978 0.784730 N\n0.410139 0.245738 0.258362 N\n0.089861 0.754262 0.758363 N\n0.589862 0.745738 0.241638 N\n0.215527 0.889145 0.463235 N\n0.715527 0.610855 0.536765 N\n0.151181 0.033022 0.215270 N\n0.784474 0.389145 0.036765 N\n0.570199 0.899859 0.995326 N\n0.070198 0.600141 0.004674 N\n0.910140 0.254262 0.741638 N\n0.284474 0.110855 0.963235 N\n",
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{
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"created_at": "2022-09-04T14:35:53.505541Z",
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"structure_string": "Ba4 Li2 B10 O20\n1.0\n0.000000 4.442765 -0.018776\n14.682084 0.000000 0.000000\n0.000000 -1.657670 -6.506141\nBa Li B O\n4 2 10 20\ndirect\n0.335424 0.910741 0.696595 Ba\n0.664577 0.410741 0.303405 Ba\n0.664577 0.089259 0.303405 Ba\n0.335424 0.589259 0.696595 Ba\n0.988143 0.750000 0.978191 Li\n0.011859 0.250000 0.021810 Li\n0.558362 0.663649 0.175747 B\n0.441639 0.163649 0.824253 B\n0.441639 0.336350 0.824253 B\n0.233121 0.250000 0.496133 B\n0.558362 0.836350 0.175747 B\n0.953157 0.420630 0.823113 B\n0.046844 0.920630 0.176887 B\n0.046844 0.579370 0.176887 B\n0.953157 0.079370 0.823113 B\n0.766880 0.750000 0.503867 B\n0.665696 0.831968 0.403624 O\n0.780894 0.354376 0.894553 O\n0.219108 0.854376 0.105447 O\n0.219108 0.645623 0.105447 O\n0.780894 0.145623 0.894553 O\n0.665696 0.668031 0.403624 O\n0.334306 0.168031 0.596377 O\n0.334306 0.331969 0.596377 O\n0.378159 0.250000 0.917291 O\n0.279053 0.413080 0.897543 O\n0.830724 0.487337 0.692062 O\n0.169277 0.987337 0.307938 O\n0.169277 0.512663 0.307938 O\n0.830724 0.012663 0.692062 O\n0.720948 0.586920 0.102457 O\n0.279053 0.086920 0.897543 O\n0.950838 0.750000 0.695461 O\n0.720948 0.913080 0.102457 O\n0.621843 0.750000 0.082710 O\n0.049164 0.250000 0.304540 O\n",
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{
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"structure_string": "Ti1 H20 C11 O4\n1.0\n4.729766 -0.240666 1.099100\n0.080969 6.353156 1.544591\n-0.251441 -0.335518 10.077601\nTi H C O\n1 20 11 4\ndirect\n0.279233 0.299300 0.822441 Ti\n0.289633 0.357248 0.142082 H\n0.563342 0.221820 0.213009 H\n0.304927 0.893318 0.919762 H\n0.382095 0.518432 0.321775 H\n0.232117 0.711257 0.758859 H\n0.983982 0.643726 0.172403 H\n-0.091173 0.405985 0.293731 H\n0.918682 0.607601 0.724029 H\n0.024953 0.677889 0.412321 H\n0.491657 0.696088 0.163284 H\n0.254277 0.590732 0.611165 H\n0.882094 0.994916 0.264062 H\n0.528851 0.903822 0.307182 H\n-0.050377 0.955187 0.990325 H\n0.503392 0.920327 0.555040 H\n0.554291 0.163964 0.441359 H\n0.234759 0.022838 0.064073 H\n0.067479 0.165445 0.449355 H\n0.026144 0.917596 0.559456 H\n0.672028 0.592833 0.475840 H\n0.509026 0.369467 0.151219 C\n0.544194 0.547581 0.225712 C\n0.831624 0.564484 0.263747 C\n0.817934 0.679057 0.383588 C\n0.722080 0.904657 0.348568 C\n0.688190 0.385618 0.008278 C\n0.912691 0.060319 0.527878 C\n0.836371 0.160364 0.652750 C\n0.144084 0.587866 0.718770 C\n0.170550 0.007456 0.967888 C\n0.657342 0.015357 0.470978 C\n0.581250 0.219938 0.682369 O\n0.551854 0.397729 0.908164 O\n0.017660 0.179126 0.722552 O\n0.950740 0.378812 -0.010906 O\n",
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{
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{
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{
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{
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