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"structure_string": "Te6 Mo4 Se2\n1.0\n3.505187 0.000000 0.000000\n-1.752594 3.035605 -0.000022\n0.000000 -0.000231 37.318851\nTe Mo Se\n6 4 2\ndirect\n0.333395 0.666790 0.325867 Te\n0.333183 0.666365 0.711243 Te\n0.666622 0.333240 0.420225 Te\n0.666621 0.333240 0.518603 Te\n0.333393 0.666784 0.227502 Te\n0.333181 0.666361 0.612924 Te\n0.333474 0.666946 0.094692 Mo\n0.333287 0.666573 0.469418 Mo\n0.666728 0.333452 0.276682 Mo\n0.666512 0.333023 0.662129 Mo\n0.666789 0.333576 0.051409 Se\n0.666832 0.333660 0.138054 Se\n",
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"structure_string": "Sb4 S4 I4\n1.0\n4.104378 0.000127 -0.000409\n0.000326 9.418547 0.000045\n0.001629 0.000459 10.268657\nSb S I\n4 4 4\ndirect\n0.755392 0.336408 0.135835 Sb\n0.744531 0.663590 0.635841 Sb\n0.255485 0.163586 0.864164 Sb\n0.244596 0.836408 0.364159 Sb\n0.755764 0.094922 0.026362 S\n0.744226 0.905080 0.526348 S\n0.255729 0.405083 0.973640 S\n0.244285 0.594925 0.473649 S\n0.755917 0.297665 0.666769 I\n0.744195 0.702328 0.166772 I\n0.255815 0.202336 0.333232 I\n0.244077 0.797673 0.833226 I\n",
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{
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"structure_string": "H28 C20\n1.0\n7.997795 0.000000 -2.895670\n0.000000 5.986366 0.000000\n-0.059517 0.000000 8.309598\nH C\n28 20\ndirect\n0.277604 0.134815 0.079460 H\n0.273591 0.779016 0.884869 H\n0.726408 0.220985 0.115131 H\n0.726408 0.279016 0.615131 H\n0.273591 0.720985 0.384869 H\n0.508982 0.857651 0.153343 H\n0.508981 0.642350 0.653343 H\n0.491018 0.357651 0.346657 H\n0.180219 0.058248 0.724095 H\n0.819781 0.941753 0.275904 H\n0.819780 0.558248 0.775904 H\n0.180219 0.441752 0.224095 H\n0.005651 0.189613 0.569836 H\n-0.005652 0.810388 0.430164 H\n0.491018 0.142349 0.846657 H\n0.005651 0.310387 0.069836 H\n-0.005652 0.689613 0.930164 H\n0.722395 0.865186 0.920539 H\n0.722395 0.634815 0.420539 H\n0.149134 0.939735 0.135309 H\n0.850865 0.060266 0.864691 H\n0.277604 0.365185 0.579460 H\n0.149134 0.560266 0.635309 H\n0.055284 0.250666 0.291679 H\n0.944715 0.749335 0.708321 H\n0.944715 0.750666 0.208321 H\n0.055284 0.249334 0.791679 H\n0.850865 0.439735 0.364691 H\n0.890647 0.715304 0.808227 C\n0.627363 0.344747 0.064930 C\n0.109352 0.284697 0.191773 C\n0.223778 0.407561 0.678641 C\n0.776221 0.592440 0.321359 C\n0.776220 0.907561 0.821359 C\n0.223779 0.092439 0.178641 C\n0.372636 0.655254 0.935070 C\n0.627363 0.155254 0.564930 C\n0.494142 0.299682 0.913698 C\n0.364630 0.454800 0.845609 C\n0.635369 0.545201 0.154391 C\n0.635369 0.954800 0.654391 C\n0.364630 0.045201 0.345609 C\n0.505857 0.700318 0.086302 C\n0.505857 0.799683 0.586302 C\n0.494142 0.200318 0.413698 C\n0.890647 0.784697 0.308227 C\n0.372636 0.844747 0.435070 C\n0.109352 0.215303 0.691773 C\n",
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"structure_string": "H16 C24 O4\n1.0\n3.803022 0.044288 0.009771\n1.635938 8.376629 0.705293\n-0.053831 0.124021 12.494047\nH C O\n16 24 4\ndirect\n0.019350 0.992500 0.955028 H\n0.346789 0.414141 0.755517 H\n0.846785 0.414142 0.255517 H\n0.262156 0.705361 0.013500 H\n-0.019093 0.232670 0.413495 H\n0.480904 0.232670 0.913495 H\n0.065502 0.941468 0.155524 H\n0.565505 0.941467 0.655524 H\n0.762158 0.705361 0.513500 H\n0.470214 0.062795 0.085625 H\n0.308337 0.654332 0.214001 H\n0.808337 0.654331 0.714001 H\n0.357495 0.584010 0.583387 H\n0.857492 0.584010 0.083387 H\n0.519350 0.992500 0.455028 H\n0.970216 0.062796 0.585625 H\n0.659509 0.229033 0.180697 C\n0.159512 0.229033 0.680697 C\n0.195532 0.917450 0.903156 C\n0.695532 0.917450 0.403156 C\n0.769991 0.470622 0.083845 C\n0.831635 0.756445 0.435513 C\n0.331634 0.756445 0.935513 C\n0.765424 0.375715 0.180350 C\n0.265426 0.375714 0.680350 C\n0.051581 0.661996 0.366531 C\n0.269994 0.470621 0.583844 C\n0.551581 0.661996 0.866531 C\n0.132142 0.729380 0.265871 C\n0.668154 0.417785 0.988316 C\n0.776079 0.984834 0.302493 C\n0.276080 0.984834 0.802493 C\n0.057695 0.176192 0.585168 C\n0.557692 0.176192 0.085169 C\n0.632142 0.729380 0.765871 C\n0.062257 0.271099 0.488662 C\n0.562255 0.271099 0.988662 C\n0.996030 0.890386 0.233512 C\n0.496032 0.890386 0.733512 C\n0.168156 0.417784 0.488316 C\n0.694001 0.499381 0.887861 O\n0.633630 0.147448 0.281156 O\n0.133633 0.147448 0.781155 O\n0.194003 0.499381 0.387860 O\n",
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"structure_string": "Sr6 Zr6 N10\n1.0\n5.908171 0.008828 -1.194319\n-2.515188 7.449002 -2.904621\n0.028110 -0.035135 9.021639\nSr Zr N\n6 6 10\ndirect\n0.746612 0.438958 0.591817 Sr\n0.253387 0.561042 0.408184 Sr\n0.645801 0.800642 0.898589 Sr\n0.354199 0.199358 0.101412 Sr\n0.728857 0.687080 0.253361 Sr\n0.271142 0.312921 0.746640 Sr\n0.891442 0.132783 0.297614 Zr\n0.332124 0.013292 0.358981 Zr\n0.108557 0.867218 0.702387 Zr\n0.123589 0.684122 0.005614 Zr\n0.876410 0.315879 0.994387 Zr\n0.667876 0.986708 0.641019 Zr\n0.180700 0.666295 0.776528 N\n0.995282 0.093601 0.843779 N\n0.004717 0.906399 0.156222 N\n0.731040 0.737493 0.562928 N\n0.268960 0.262508 0.437072 N\n0.763872 0.502117 0.913325 N\n0.236128 0.497884 0.086675 N\n0.271320 0.899055 0.524413 N\n0.728680 0.100945 0.475587 N\n0.819300 0.333705 0.223472 N\n",
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"structure_string": "K6 Sm2 P4 O16\n1.0\n5.645358 0.000000 0.000000\n0.000000 7.392253 -0.103147\n0.000000 0.013352 9.502261\nK Sm P O\n6 2 4 16\ndirect\n0.250000 0.800324 0.917787 K\n0.750000 0.199676 0.082213 K\n0.750000 0.634596 0.408255 K\n0.250000 0.365403 0.591745 K\n0.750000 0.493047 0.808845 K\n0.250000 0.506953 0.191155 K\n0.750000 0.993148 0.708625 Sm\n0.250000 0.006851 0.291375 Sm\n0.250000 0.806048 0.574258 P\n0.250000 0.234785 0.912597 P\n0.750000 0.765214 0.087403 P\n0.750000 0.193951 0.425741 P\n0.025872 0.154781 0.838394 O\n0.250000 0.441430 0.898974 O\n0.750000 0.558569 0.101025 O\n0.474925 0.749277 0.657392 O\n0.974925 0.250723 0.342608 O\n0.525075 0.250723 0.342608 O\n0.025075 0.749277 0.657392 O\n0.250000 0.013305 0.550471 O\n0.750000 0.986695 0.449528 O\n0.250000 0.715112 0.425163 O\n0.750000 0.284887 0.574837 O\n0.525872 0.845218 0.161605 O\n0.974128 0.845218 0.161605 O\n0.474128 0.154781 0.838394 O\n0.250000 0.176196 0.069487 O\n0.750000 0.823803 0.930513 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P-Sm",
"density": 3.8322962469654986,
"density_atomic": 0.07060805546864031,
"volume": 396.55531956174394,
"volume_molar": 8.528971262598583,
"formula_full": "K6 Sm2 P4 O16",
"formula_reduced": "K3Sm(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 1.919725133928572,
"spacegroup": 11
},
{
"id": "jvasp-11430",
"created_at": "2022-09-04T14:37:15.228675Z",
"updated_at": "2022-09-04T14:37:15.228691Z",
"structure_string": "Ba4 Ca4 Ge4\n1.0\n5.074501 0.000000 0.000000\n-0.000000 8.583408 0.000000\n0.000000 0.000000 9.102159\nBa Ca Ge\n4 4 4\ndirect\n0.250000 0.027827 0.175195 Ba\n0.750000 0.972173 0.824806 Ba\n0.250000 0.527827 0.324805 Ba\n0.750000 0.472173 0.675195 Ba\n0.750000 0.858425 0.424094 Ca\n0.250000 0.641575 0.924094 Ca\n0.750000 0.358425 0.075907 Ca\n0.250000 0.141575 0.575907 Ca\n0.250000 0.283082 0.891911 Ge\n0.750000 0.216918 0.391911 Ge\n0.250000 0.783082 0.608089 Ge\n0.750000 0.716918 0.108089 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Ca",
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],
"chemical_system": "Ba-Ca-Ge",
"density": 4.1891869963311885,
"density_atomic": 0.030268000284652246,
"volume": 396.45830207305585,
"volume_molar": 19.896064171287854,
"formula_full": "Ba4 Ca4 Ge4",
"formula_reduced": "BaCaGe",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
}
]
}