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{
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{
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"structure_string": "Li12 Ca34 Hg18\n1.0\n-7.812745 7.812745 7.812745\n7.812745 -7.812745 7.812745\n7.812745 7.812745 -7.812745\nCa Hg Li\n34 18 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.454192 0.190568 0.000000 Ca\n0.190568 0.454192 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.809432 0.545808 0.000000 Ca\n0.545808 0.809432 0.000000 Ca\n0.736376 0.190568 0.190568 Ca\n0.190568 0.736376 0.190568 Ca\n0.454192 0.000000 0.190568 Ca\n0.000000 0.454192 0.190568 Ca\n0.750000 0.500000 0.250000 Ca\n0.500000 0.750000 0.250000 Ca\n0.454192 0.454192 0.263624 Ca\n0.809432 0.809432 0.263624 Ca\n0.190568 0.000000 0.454192 Ca\n0.000000 0.190568 0.454192 Ca\n0.454192 0.263624 0.454192 Ca\n0.263624 0.454192 0.454192 Ca\n0.500000 0.000000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.736376 0.545808 0.545808 Ca\n0.545808 0.736376 0.545808 Ca\n0.809432 0.000000 0.545808 Ca\n0.000000 0.809432 0.545808 Ca\n0.190568 0.190568 0.736376 Ca\n0.545808 0.545808 0.736376 Ca\n0.500000 0.250000 0.750000 Ca\n0.250000 0.500000 0.750000 Ca\n0.545808 0.000000 0.809432 Ca\n0.809432 0.263624 0.809432 Ca\n0.000000 0.545808 0.809432 Ca\n0.263624 0.809432 0.809432 Ca\n0.244507 0.244507 0.000000 Hg\n0.706163 0.293837 0.000000 Hg\n0.293837 0.706163 0.000000 Hg\n0.755493 0.755493 0.000000 Hg\n0.244507 0.000000 0.244507 Hg\n0.000000 0.244507 0.244507 Hg\n0.293837 0.587674 0.293837 Hg\n0.706163 0.000000 0.293837 Hg\n0.000000 0.706163 0.293837 Hg\n0.587674 0.293837 0.293837 Hg\n0.706163 0.706163 0.412326 Hg\n0.293837 0.293837 0.587674 Hg\n0.293837 0.000000 0.706163 Hg\n0.000000 0.293837 0.706163 Hg\n0.706163 0.412326 0.706163 Hg\n0.412326 0.706163 0.706163 Hg\n0.755493 0.000000 0.755493 Hg\n0.000000 0.755493 0.755493 Hg\n0.847493 0.152507 0.000000 Li\n0.152507 0.847493 0.000000 Li\n0.305014 0.152507 0.152507 Li\n0.847493 0.000000 0.152507 Li\n0.000000 0.847493 0.152507 Li\n0.152507 0.305014 0.152507 Li\n0.152507 0.152507 0.305014 Li\n0.847493 0.847493 0.694986 Li\n0.152507 0.000000 0.847493 Li\n0.000000 0.152507 0.847493 Li\n0.847493 0.694986 0.847493 Li\n0.694986 0.847493 0.847493 Li\n",
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{
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"structure_string": "Na4 Nd16 I28 N8\n1.0\n14.290985 0.000000 0.000000\n0.000000 11.053569 0.000000\n0.000000 0.000000 12.064492\nI N Na Nd\n28 8 4 16\ndirect\n0.749412 0.066950 0.038668 I\n0.249412 0.433049 0.038668 I\n0.773523 0.633196 0.096887 I\n0.273523 0.866804 0.096887 I\n0.050081 0.180320 0.114223 I\n0.550080 0.319680 0.114223 I\n0.525438 0.687206 0.292770 I\n0.025437 0.812795 0.292770 I\n0.293759 0.187837 0.297562 I\n0.793759 0.312163 0.297562 I\n0.233225 0.595078 0.337751 I\n0.733225 0.904922 0.337751 I\n0.014513 0.149517 0.461644 I\n0.514513 0.350481 0.461644 I\n0.750589 0.566951 0.538668 I\n0.250588 0.933049 0.538668 I\n0.726476 0.133196 0.596886 I\n0.226476 0.366805 0.596886 I\n0.449920 0.680321 0.614222 I\n0.949920 0.819680 0.614222 I\n0.974563 0.187207 0.792770 I\n0.474563 0.312795 0.792770 I\n0.206241 0.687838 0.797563 I\n0.706241 0.812162 0.797563 I\n0.266774 0.095079 0.837750 I\n0.766774 0.404923 0.837750 I\n0.485487 0.649518 0.961644 I\n0.985487 0.850482 0.961644 I\n0.497116 0.004689 0.197382 N\n0.997117 0.495311 0.197382 N\n0.496536 0.014539 0.448099 N\n0.996536 0.485460 0.448099 N\n0.002884 0.504689 0.697381 N\n0.502883 0.995311 0.697381 N\n0.003464 0.514540 0.948100 N\n0.503464 0.985460 0.948100 N\n0.903599 0.048366 0.252176 Na\n0.403599 0.451633 0.252176 Na\n0.596401 0.548368 0.752176 Na\n0.096401 0.951633 0.752176 Na\n0.412277 0.104656 0.062293 Nd\n0.912277 0.395345 0.062293 Nd\n0.083919 0.624615 0.083895 Nd\n0.583918 0.875386 0.083895 Nd\n0.585528 0.123390 0.319243 Nd\n0.085528 0.376610 0.319243 Nd\n0.898234 0.585672 0.325310 Nd\n0.398234 0.914327 0.325310 Nd\n0.087723 0.604655 0.562293 Nd\n0.587723 0.895344 0.562293 Nd\n0.416081 0.124614 0.583894 Nd\n0.916081 0.375386 0.583894 Nd\n0.914472 0.623390 0.819243 Nd\n0.414472 0.876611 0.819243 Nd\n0.601766 0.085673 0.825310 Nd\n0.101766 0.414328 0.825310 Nd\n",
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{
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"structure_string": "La40 B36 C48\n1.0\n8.659735 0.000000 0.000000\n0.000000 8.659735 0.000000\n0.000000 0.000000 25.400774\nB C La\n36 48 40\ndirect\n0.421431 0.421431 0.000000 B\n0.794587 0.718562 0.024883 B\n0.197499 0.912716 0.092851 B\n0.376249 0.509965 0.107296 B\n0.638232 0.142913 0.116995 B\n0.861769 0.642913 0.133005 B\n0.123751 0.009966 0.142704 B\n0.302500 0.412716 0.157149 B\n0.705413 0.218562 0.225116 B\n0.078569 0.921431 0.250000 B\n0.781438 0.294586 0.274883 B\n0.587284 0.697501 0.342851 B\n0.990035 0.876249 0.357296 B\n0.357087 0.138232 0.366995 B\n0.857086 0.361769 0.383006 B\n0.490035 0.623752 0.392704 B\n0.087284 0.802500 0.407149 B\n0.281439 0.205414 0.475116 B\n0.578569 0.578569 0.500000 B\n0.205414 0.281439 0.524884 B\n0.802500 0.087284 0.592851 B\n0.623752 0.490035 0.607296 B\n0.361769 0.857086 0.616995 B\n0.138232 0.357087 0.633005 B\n0.876249 0.990035 0.642704 B\n0.697501 0.587284 0.657149 B\n0.294586 0.781438 0.725116 B\n0.921431 0.078569 0.750000 B\n0.218562 0.705413 0.774884 B\n0.412716 0.302500 0.842851 B\n0.009966 0.123751 0.857296 B\n0.642913 0.861769 0.866994 B\n0.142913 0.638232 0.883005 B\n0.509965 0.376249 0.892704 B\n0.912716 0.197499 0.907149 B\n0.718562 0.794587 0.975116 B\n0.969798 0.288821 0.010868 C\n0.216933 0.924348 0.034389 C\n0.403607 0.509708 0.049589 C\n0.607620 0.113679 0.061445 C\n0.993757 0.310753 0.063022 C\n0.817246 0.703384 0.081748 C\n0.682754 0.203385 0.168252 C\n0.506243 0.810753 0.186977 C\n0.892380 0.613678 0.188555 C\n0.096393 0.009708 0.200411 C\n0.283068 0.424348 0.215611 C\n0.530202 0.788821 0.239132 C\n0.211180 0.469797 0.260868 C\n0.575652 0.716933 0.284389 C\n0.990291 0.903607 0.299589 C\n0.386321 0.107621 0.311445 C\n0.189246 0.493756 0.313022 C\n0.796616 0.317245 0.331748 C\n0.296615 0.182754 0.418252 C\n0.689246 0.006244 0.436978 C\n0.886320 0.392379 0.438555 C\n0.490291 0.596394 0.450411 C\n0.075652 0.783067 0.465611 C\n0.711180 0.030202 0.489132 C\n0.030202 0.711180 0.510868 C\n0.783067 0.075652 0.534388 C\n0.596394 0.490291 0.549589 C\n0.392379 0.886320 0.561445 C\n0.006244 0.689246 0.563022 C\n0.182754 0.296615 0.581748 C\n0.317245 0.796616 0.668252 C\n0.493756 0.189246 0.686977 C\n0.107621 0.386321 0.688555 C\n0.903607 0.990291 0.700411 C\n0.716933 0.575652 0.715611 C\n0.469797 0.211180 0.739132 C\n0.788821 0.530202 0.760868 C\n0.424348 0.283068 0.784389 C\n0.009708 0.096393 0.799589 C\n0.613678 0.892380 0.811445 C\n0.810753 0.506243 0.813022 C\n0.203385 0.682754 0.831748 C\n0.703384 0.817246 0.918252 C\n0.310753 0.993757 0.936977 C\n0.113679 0.607620 0.938555 C\n0.509708 0.403607 0.950411 C\n0.924348 0.216933 0.965611 C\n0.288821 0.969798 0.989132 C\n0.103147 0.595646 0.041076 La\n0.695191 0.414002 0.054240 La\n0.902188 0.016516 0.060220 La\n0.303417 0.214087 0.071103 La\n0.511382 0.817205 0.082242 La\n0.988618 0.317204 0.167758 La\n0.196583 0.714088 0.178897 La\n0.597813 0.516515 0.189780 La\n0.804810 0.914003 0.195760 La\n0.396853 0.095646 0.208924 La\n0.904353 0.603148 0.291076 La\n0.085997 0.195191 0.304240 La\n0.483485 0.402189 0.310220 La\n0.285912 0.803416 0.321103 La\n0.682796 0.011381 0.332242 La\n0.182797 0.488618 0.417758 La\n0.785912 0.696584 0.428897 La\n0.983485 0.097812 0.439780 La\n0.585997 0.304811 0.445760 La\n0.404353 0.896853 0.458924 La\n0.896853 0.404353 0.541076 La\n0.304811 0.585997 0.554240 La\n0.097812 0.983485 0.560220 La\n0.696584 0.785912 0.571103 La\n0.488618 0.182797 0.582242 La\n0.011381 0.682796 0.667758 La\n0.803416 0.285912 0.678897 La\n0.402189 0.483485 0.689780 La\n0.195191 0.085997 0.695760 La\n0.603148 0.904353 0.708924 La\n0.095646 0.396853 0.791076 La\n0.914003 0.804810 0.804240 La\n0.516515 0.597813 0.810220 La\n0.714088 0.196583 0.821103 La\n0.317204 0.988618 0.832242 La\n0.817205 0.511382 0.917758 La\n0.214087 0.303417 0.928896 La\n0.016516 0.902188 0.939780 La\n0.414002 0.695191 0.945761 La\n0.595646 0.103147 0.958924 La\n",
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{
"id": "oqmd-1202077",
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"structure_string": "Pb32 Se32\n1.0\n8.765175 5.060576 7.156733\n-8.765175 5.060576 7.156733\n0.000000 -10.121153 7.156733\nPb Se\n32 32\ndirect\n0.749284 0.000654 0.000000 Pb\n0.249285 0.499349 0.000000 Pb\n0.000000 0.749284 0.000654 Pb\n0.498994 0.250751 0.000783 Pb\n0.749249 0.500782 0.001006 Pb\n0.251053 0.748950 0.248947 Pb\n0.249067 0.249067 0.249067 Pb\n0.999215 0.998993 0.249249 Pb\n0.499349 0.000000 0.249285 Pb\n0.500653 0.499919 0.250717 Pb\n0.000783 0.498994 0.250751 Pb\n0.750931 0.749069 0.250933 Pb\n0.748950 0.248947 0.251053 Pb\n0.250751 0.000783 0.498994 Pb\n0.501007 0.750751 0.499216 Pb\n0.000000 0.249285 0.499349 Pb\n0.250717 0.500653 0.499919 Pb\n0.750716 0.999349 0.500081 Pb\n0.499919 0.250717 0.500653 Pb\n0.001006 0.749249 0.500782 Pb\n0.750751 0.499216 0.501007 Pb\n0.248947 0.251053 0.748950 Pb\n0.250933 0.750931 0.749069 Pb\n0.500782 0.001006 0.749249 Pb\n0.000654 0.000000 0.749284 Pb\n0.999349 0.500081 0.750716 Pb\n0.499216 0.501007 0.750751 Pb\n0.749069 0.250933 0.750931 Pb\n0.751050 0.751050 0.751050 Pb\n0.249249 0.999215 0.998993 Pb\n0.998993 0.249249 0.999215 Pb\n0.500081 0.750716 0.999349 Pb\n0.999804 0.499804 0.000196 Se\n0.749325 0.250331 0.000399 Se\n0.750030 0.750397 0.000456 Se\n0.499451 0.500550 0.000550 Se\n0.249669 0.999602 0.249326 Se\n0.500456 0.749971 0.249603 Se\n0.999602 0.249326 0.249669 Se\n0.250397 0.499544 0.249971 Se\n0.749602 0.999544 0.250029 Se\n0.000399 0.749325 0.250331 Se\n0.499544 0.249971 0.250397 Se\n0.750332 0.499600 0.250674 Se\n0.500550 0.000550 0.499451 Se\n0.249971 0.250397 0.499544 Se\n0.250674 0.750332 0.499600 Se\n0.000196 0.999804 0.499804 Se\n0.500197 0.500197 0.500197 Se\n0.750674 0.749669 0.500400 Se\n0.749971 0.249603 0.500456 Se\n0.000550 0.499451 0.500550 Se\n0.250331 0.000399 0.749325 Se\n0.999544 0.250029 0.749602 Se\n0.500400 0.750674 0.749669 Se\n0.249603 0.500456 0.749971 Se\n0.750397 0.000456 0.750030 Se\n0.499600 0.250674 0.750332 Se\n0.000456 0.750030 0.750397 Se\n0.749669 0.500400 0.750674 Se\n0.999450 0.999450 0.999450 Se\n0.250029 0.749602 0.999544 Se\n0.249326 0.249669 0.999602 Se\n0.499804 0.000196 0.999804 Se\n",
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{
"id": "oqmd-1343532",
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"formula_full": "Sb8 S8 N8 Cl40",
"formula_reduced": "SbSNCl5",
"formula_anonymous": "ABCD5",
"formation_energy": -0.6579574317128096,
"spacegroup": 122
}
]
}