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{
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"structure_string": "K2 B10 H16 O24\n1.0\n11.007103 0.000000 0.000000\n0.000000 5.600404 4.371906\n0.000000 -5.600404 4.371906\nK B H O\n2 10 16 24\ndirect\n0.500000 0.487362 0.487362 K\n0.000000 0.987362 0.987362 K\n0.206978 0.433900 0.547832 B\n0.793022 0.547832 0.433900 B\n0.706977 0.047832 0.933900 B\n0.191630 0.393330 0.203793 B\n0.293022 0.933900 0.047832 B\n0.308369 0.893331 0.703793 B\n0.691630 0.703793 0.893331 B\n0.000000 0.393995 0.393995 B\n0.500000 0.893995 0.893995 B\n0.808369 0.203793 0.393330 B\n0.341956 0.395680 0.050018 H\n0.252351 0.443896 0.824635 H\n0.747649 0.824635 0.443896 H\n0.752350 0.324636 0.943895 H\n0.158044 0.895680 0.550019 H\n0.841955 0.550019 0.895680 H\n0.658044 0.050018 0.395680 H\n0.247649 0.943895 0.324636 H\n0.024131 0.509164 0.799312 H\n0.524131 0.299312 0.009164 H\n0.475869 0.009164 0.299312 H\n0.988067 0.022242 0.501985 H\n0.011933 0.501985 0.022242 H\n0.511932 0.522241 0.001985 H\n0.488067 0.001985 0.522241 H\n0.975869 0.799312 0.509164 H\n0.249589 0.880436 0.531580 O\n0.749589 0.031580 0.380435 O\n0.250411 0.380435 0.031580 O\n0.785534 0.200115 0.961961 O\n0.285534 0.461961 0.700115 O\n0.714465 0.700115 0.461961 O\n0.750411 0.531580 0.880436 O\n0.514342 0.072934 0.425410 O\n0.485658 0.425410 0.072934 O\n0.214465 0.961961 0.200115 O\n0.262110 0.419933 0.369268 O\n0.083320 0.423033 0.562832 O\n0.237890 0.919934 0.869268 O\n0.762110 0.869268 0.919934 O\n0.916679 0.562832 0.423033 O\n0.416680 0.923033 0.062833 O\n0.583320 0.062833 0.923033 O\n0.067723 0.380344 0.210019 O\n0.932277 0.210019 0.380344 O\n0.432277 0.880345 0.710020 O\n0.567723 0.710020 0.880345 O\n0.985658 0.572934 0.925411 O\n0.737890 0.369268 0.419933 O\n0.014342 0.925411 0.572934 O\n",
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{
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"structure_string": "Te2 W3 Se2 S2\n1.0\n3.353219 0.000000 -0.000000\n-1.676610 2.904019 0.001291\n0.000000 -0.002903 20.673307\nTe W Se S\n2 3 2 2\ndirect\n0.666480 0.332957 0.574765 Te\n0.666267 0.332532 0.759570 Te\n0.333378 0.666756 0.032938 W\n0.333040 0.666080 0.667200 W\n0.666894 0.333787 0.340807 W\n0.666813 0.333625 -0.047971 Se\n0.666611 0.333222 0.113881 Se\n0.333490 0.666981 0.414534 S\n0.333631 0.667261 0.267116 S\n",
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{
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"updated_at": "2022-09-04T14:36:35.552469Z",
"structure_string": "Tb2 Yb4 Pr2 S12\n1.0\n0.000000 10.874604 -0.015145\n4.106837 0.000000 0.000000\n0.000000 -2.888869 -11.043965\nTb Yb Pr S\n2 4 2 12\ndirect\n0.170399 0.750001 0.030771 Tb\n0.829601 0.250000 0.969228 Tb\n0.947754 0.750001 0.350948 Yb\n0.052246 0.250000 0.649051 Yb\n0.671506 0.750001 0.584900 Yb\n0.328493 0.250000 0.415099 Yb\n0.528555 0.750001 0.182240 Pr\n0.471445 0.250000 0.817759 Pr\n0.597423 0.250000 0.384717 S\n0.402576 0.750001 0.615282 S\n0.271826 0.750001 0.727586 S\n0.728173 0.250000 0.272413 S\n0.301364 0.750001 0.260433 S\n0.628294 0.750001 0.967239 S\n0.950423 0.750001 0.106327 S\n0.049576 0.250000 0.893672 S\n0.900687 0.750001 0.571041 S\n0.371705 0.250000 0.032760 S\n0.698636 0.250000 0.739566 S\n0.099312 0.250000 0.428958 S\n",
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"structure_string": "Rb2 Mn1 Cl4 O2\n1.0\n5.663518 0.230622 0.475173\n0.853679 5.986423 2.810406\n0.326174 0.412261 6.622972\nRb Mn Cl O\n2 1 4 2\ndirect\n0.782875 0.830795 0.859449 Rb\n0.217125 0.169204 0.140551 Rb\n-0.000000 0.500000 0.500000 Mn\n0.238984 0.131229 0.652096 Cl\n0.761016 0.868770 0.347904 Cl\n0.721816 0.365429 0.812176 Cl\n0.278184 0.634570 0.187824 Cl\n0.142390 0.577283 0.646412 O\n0.857610 0.422716 0.353588 O\n",
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{
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"created_at": "2022-09-04T14:36:34.953967Z",
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"structure_string": "K2 Er1 Cu1 Cl6\n1.0\n6.232472 -0.000000 3.598320\n2.077491 5.876031 3.598320\n-0.000000 -0.000000 7.196639\nK Er Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Cu\n0.745847 0.254153 0.254153 Cl\n0.254152 0.254153 0.745848 Cl\n0.254151 0.745847 0.745848 Cl\n0.254151 0.745847 0.254153 Cl\n0.745847 0.254153 0.745848 Cl\n0.745847 0.745847 0.254153 Cl\n",
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{
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"created_at": "2022-09-04T14:36:16.155515Z",
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"structure_string": "Li4 B4 S8 O32\n1.0\n7.596727 0.000000 -0.354700\n0.000000 9.245400 0.000000\n-0.011403 0.000000 8.533832\nLi B S O\n4 4 8 32\ndirect\n0.237822 0.119106 0.534015 Li\n0.237822 0.880894 0.034015 Li\n0.720360 0.673448 0.869158 Li\n0.720360 0.326552 0.369158 Li\n0.217297 0.404235 0.019393 B\n0.217298 0.595765 0.519393 B\n0.733496 0.851086 0.397229 B\n0.733496 0.148914 0.897229 B\n0.087213 0.835614 0.371920 S\n0.643458 0.946717 0.101695 S\n0.643459 0.053283 0.601695 S\n0.087213 0.164386 0.871920 S\n0.119812 0.379987 0.320377 S\n0.573817 0.618283 0.516878 S\n0.573817 0.381717 0.016878 S\n0.119812 0.620013 0.820377 S\n0.391864 0.560213 0.462052 O\n0.590336 0.256032 0.896653 O\n0.590336 0.743968 0.396653 O\n0.211710 0.451301 0.182925 O\n0.211711 0.548699 0.682925 O\n0.086399 0.513750 0.423004 O\n0.683265 0.962757 0.279659 O\n0.683265 0.037243 0.779659 O\n0.759008 0.926212 0.548719 O\n0.759007 0.073788 0.048719 O\n0.177510 0.247516 0.011211 O\n0.177510 0.752484 0.511211 O\n0.391864 0.439787 0.962052 O\n0.086399 0.486250 0.923004 O\n0.166237 0.204077 0.728098 O\n0.949038 0.675870 0.771571 O\n0.087836 0.013921 0.914866 O\n0.087836 0.986079 0.414867 O\n0.709577 0.811008 0.045559 O\n0.709577 0.188992 0.545559 O\n0.460252 0.978515 0.066254 O\n0.460252 0.021485 0.566254 O\n0.897217 0.774962 0.363381 O\n0.949038 0.324130 0.271571 O\n0.242105 0.718160 0.898596 O\n0.242104 0.281840 0.398596 O\n0.699968 0.507016 0.487550 O\n0.699968 0.492984 0.987550 O\n0.571272 0.675258 0.674163 O\n0.571272 0.324742 0.174163 O\n0.166236 0.795923 0.228098 O\n0.897217 0.225038 0.863381 O\n",
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{
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"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 5.262601 0.187635\n5.955804 0.000000 0.000000\n0.000000 -5.010359 -9.465336\nLi Mn P O\n2 4 4 16\ndirect\n0.069119 0.370417 0.445374 Li\n0.069119 0.629583 0.945375 Li\n0.440238 0.879751 0.667230 Mn\n0.532443 0.356896 0.856060 Mn\n0.440237 0.120249 0.167230 Mn\n0.532443 0.643104 0.356060 Mn\n0.899510 0.603699 0.632283 P\n0.100015 0.110553 0.863550 P\n0.100014 0.889446 0.363550 P\n0.899510 0.396301 0.132283 P\n0.764189 0.879518 0.268825 O\n0.798144 0.818031 0.535664 O\n0.772782 0.420415 0.510230 O\n0.213554 0.919801 0.974391 O\n0.223539 0.331815 0.951148 O\n0.774614 0.388326 0.234818 O\n0.242393 0.589838 0.720011 O\n0.223539 0.668185 0.451148 O\n0.798144 0.181968 0.035664 O\n0.772782 0.579585 0.010230 O\n0.213554 0.080198 0.474391 O\n0.764189 0.120482 0.768825 O\n0.242393 0.410161 0.220010 O\n0.253023 0.894887 0.267794 O\n0.253024 0.105112 0.767794 O\n0.774614 0.611674 0.734818 O\n",
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"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
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"structure_string": "K2 Tl1 Ga1 I6\n1.0\n7.366669 -0.000000 4.253148\n2.455556 6.945361 4.253148\n-0.000000 -0.000000 8.506296\nK Tl Ga I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.766742 0.233258 0.233259 I\n0.233259 0.233258 0.766742 I\n0.233259 0.766741 0.766742 I\n0.233259 0.766741 0.233259 I\n0.766742 0.233258 0.766742 I\n0.766742 0.766741 0.233259 I\n",
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{
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"structure_string": "Na6 Sr2 B10 O20\n1.0\n6.888213 -0.004204 2.430911\n3.407674 6.655151 1.206709\n0.042941 0.058616 9.731463\nNa Sr B O\n6 2 10 20\ndirect\n0.277466 0.017242 0.114304 Na\n0.722532 0.982760 0.885696 Na\n0.849686 0.505133 0.163661 Na\n0.150312 0.494869 0.836339 Na\n0.206024 0.281175 0.446516 Na\n0.793974 0.718826 0.553484 Na\n0.210452 0.948447 0.773753 Sr\n0.789546 0.051554 0.226247 Sr\n0.306578 0.624921 0.285137 B\n0.841375 0.249305 0.454686 B\n0.158624 0.750696 0.545314 B\n0.859006 0.324801 0.921365 B\n0.140993 0.675200 0.078635 B\n0.506721 0.228501 0.622907 B\n0.493278 0.771500 0.377093 B\n0.608923 0.668812 0.864076 B\n0.391075 0.331189 0.135923 B\n0.693421 0.375080 0.714863 B\n0.825579 0.250429 0.814962 O\n0.174420 0.749572 0.185038 O\n0.159289 0.650420 0.436671 O\n0.982521 0.220163 0.320697 O\n0.017478 0.779838 0.679303 O\n0.763089 0.535180 0.936234 O\n0.491091 0.862512 0.894080 O\n0.508908 0.137489 0.105920 O\n0.681366 0.178331 0.490060 O\n0.318632 0.821670 0.509940 O\n0.526847 0.312002 0.730932 O\n0.586086 0.590280 0.753194 O\n0.413912 0.409721 0.246806 O\n0.840709 0.349581 0.563328 O\n0.667698 0.798412 0.357943 O\n0.987505 0.206320 0.002826 O\n0.012493 0.793681 0.997174 O\n0.332300 0.201589 0.642057 O\n0.236909 0.464821 0.063765 O\n0.473151 0.687999 0.269068 O\n",
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"structure_string": "Ho2 P2 Ru4 C2\n1.0\n5.851797 -0.006116 0.000000\n-4.637831 3.568486 -0.000000\n0.000000 0.000000 7.052135\nHo P Ru C\n2 2 4 2\ndirect\n0.543218 0.456782 0.250000 Ho\n0.456783 0.543218 0.750000 Ho\n0.268125 0.731876 0.250000 P\n0.731876 0.268124 0.750000 P\n0.835081 0.164918 0.052798 Ru\n0.164919 0.835082 0.947203 Ru\n0.164919 0.835082 0.552798 Ru\n0.835081 0.164918 0.447203 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"id": "jvasp-91929",
"created_at": "2022-09-04T14:36:16.899750Z",
"updated_at": "2022-09-04T14:36:16.899776Z",
"structure_string": "Sm2 Fe2 As2 O2\n1.0\n-2.793890 -2.793878 -0.000000\n-2.793890 2.793878 0.000000\n0.000000 -0.000000 -8.285860\nSm Fe As O\n2 2 2 2\ndirect\n0.250000 0.750000 0.141834 Sm\n0.750000 0.250000 0.858166 Sm\n0.250000 0.250000 0.500000 Fe\n0.750000 0.750000 0.500000 Fe\n0.250000 0.750000 0.649140 As\n0.750000 0.250000 0.350860 As\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sm",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-O-Sm",
"density": 7.6284345008276295,
"density_atomic": 0.06184515169766366,
"volume": 129.35532989083472,
"volume_molar": 9.737450058235527,
"formula_full": "Sm2 Fe2 As2 O2",
"formula_reduced": "SmFeAsO",
"formula_anonymous": "ABCD",
"energy_above_hull": 1.94498740625,
"spacegroup": 129
}
]
}