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{
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"structure_string": "P4 Pb4 Se12\n1.0\n7.043924 0.000000 -0.204777\n0.000000 7.700419 0.000000\n-0.040970 0.000000 9.816773\nP Pb Se\n4 4 12\ndirect\n0.836377 0.141125 0.715400 P\n0.336377 0.858875 0.215401 P\n0.716159 0.358849 0.842789 P\n0.216159 0.641151 0.342789 P\n0.312098 0.139989 0.532078 Pb\n0.740467 0.639964 0.526173 Pb\n0.812098 0.860012 0.032078 Pb\n0.240467 0.360036 0.026173 Pb\n0.885938 0.252123 0.511389 Se\n0.441574 0.440620 0.334754 Se\n0.610950 0.940602 0.723428 Se\n0.597930 0.956084 0.324377 Se\n0.666594 0.247851 0.046798 Se\n0.110950 0.059399 0.223428 Se\n0.166594 0.752149 0.546798 Se\n0.454608 0.456069 0.733810 Se\n0.941574 0.559380 0.834754 Se\n0.954608 0.543931 0.233810 Se\n0.097930 0.043916 0.824377 Se\n0.385939 0.747877 0.011389 Se\n",
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{
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"structure_string": "P4 Pb4 Se12\n1.0\n0.000000 7.046857 -0.001882\n7.700721 0.000000 0.000000\n0.000000 -6.723276 -9.809311\nP Pb Se\n4 4 12\ndirect\n0.879020 0.141133 0.715401 P\n0.879020 0.858867 0.215401 P\n0.126641 0.358849 0.842798 P\n0.126641 0.641151 0.342798 P\n0.785715 0.639957 0.526198 Pb\n0.219946 0.139972 0.532016 Pb\n0.219946 0.860028 0.032016 Pb\n0.785715 0.360043 0.026198 Pb\n0.112478 0.059392 0.223432 Se\n0.380192 0.247866 0.046810 Se\n0.726449 0.956052 0.324392 Se\n0.112478 0.940608 0.723432 Se\n0.625470 0.747884 0.011388 Se\n0.893178 0.559377 0.834757 Se\n0.726449 0.043948 0.824392 Se\n0.893178 0.440623 0.334757 Se\n0.380191 0.752134 0.546810 Se\n0.279211 0.543961 0.233807 Se\n0.625469 0.252116 0.511388 Se\n0.279211 0.456039 0.733807 Se\n",
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{
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"structure_string": "As12 H4 O24\n1.0\n11.282963 0.000000 -5.510327\n0.000000 5.189806 0.000000\n-0.610911 0.000000 9.390378\nAs H O\n12 4 24\ndirect\n0.910346 0.113392 0.617498 As\n0.069221 0.536029 0.923357 As\n0.069221 0.963973 0.423357 As\n0.910346 0.386608 0.117498 As\n0.416798 0.606117 0.458961 As\n0.571559 0.356250 0.793826 As\n0.571559 0.143751 0.293826 As\n0.416798 -0.106117 -0.041039 As\n0.236749 0.360689 0.738650 As\n0.760127 0.872421 0.792537 As\n0.760127 0.627580 0.292537 As\n0.236749 0.139312 0.238650 As\n0.599133 0.571460 0.461227 H\n0.599133 0.928541 0.961227 H\n0.066759 0.486249 0.384857 H\n0.066759 0.013752 0.884858 H\n0.645719 0.642358 0.705181 O\n0.279848 0.037322 0.789168 O\n0.198139 0.026906 0.382798 O\n0.772817 0.522242 0.123319 O\n0.772817 -0.022242 0.623319 O\n0.198139 0.473094 0.882798 O\n0.474399 0.211181 0.082102 O\n0.516456 0.544097 0.366381 O\n0.516456 0.955904 0.866381 O\n0.474399 0.288819 0.582102 O\n0.344471 0.949779 0.237873 O\n0.034928 0.584040 0.279002 O\n0.708382 0.144195 0.854431 O\n0.344471 0.550222 0.737873 O\n0.103642 0.181376 0.051917 O\n0.892751 0.714996 0.456117 O\n0.892751 0.785006 0.956117 O\n0.103642 0.318624 0.551917 O\n0.645719 0.857643 0.205181 O\n0.937506 0.114910 0.262869 O\n0.937506 0.385090 0.762870 O\n0.034928 -0.084039 0.779003 O\n0.708382 0.355805 0.354431 O\n0.279848 0.462678 0.289168 O\n",
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{
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"structure_string": "Pr6 Mn2 Bi10\n1.0\n9.710150 0.000000 0.000000\n-4.855075 8.409237 0.000000\n0.000000 -0.000000 6.519412\nPr Mn Bi\n6 2 10\ndirect\n0.619484 0.619485 0.750000 Pr\n0.380516 -0.000000 0.750000 Pr\n0.619484 -0.000000 0.250000 Pr\n-0.000000 0.380516 0.750000 Pr\n0.380516 0.380516 0.250000 Pr\n-0.000000 0.619485 0.250000 Pr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.748130 0.748131 0.250000 Bi\n0.666667 0.333333 0.500000 Bi\n0.251869 0.251869 0.750000 Bi\n0.333333 0.666667 0.000000 Bi\n0.251869 -0.000000 0.250000 Bi\n-0.000000 0.748131 0.750000 Bi\n-0.000000 0.251869 0.250000 Bi\n0.748131 -0.000000 0.750000 Bi\n0.333333 0.666667 0.500000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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{
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"structure_string": "Pr6 Mn2 Bi10\n1.0\n9.710149 0.000000 0.000000\n-4.855075 8.409236 -0.000000\n-0.000000 -0.000000 6.519411\nPr Mn Bi\n6 2 10\ndirect\n0.619485 0.619485 0.750000 Pr\n0.380516 -0.000000 0.750000 Pr\n0.619484 -0.000000 0.250000 Pr\n0.000000 0.380516 0.750000 Pr\n0.380516 0.380516 0.250000 Pr\n0.000000 0.619485 0.250000 Pr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.748131 0.748131 0.250000 Bi\n0.666667 0.333333 0.500000 Bi\n0.251870 0.251869 0.750000 Bi\n0.333334 0.666667 0.000000 Bi\n0.251869 -0.000000 0.250000 Bi\n0.000001 0.748131 0.750000 Bi\n0.000000 0.251869 0.250000 Bi\n0.748131 -0.000000 0.750000 Bi\n0.333334 0.666667 0.500000 Bi\n0.666667 0.333333 0.000000 Bi\n",
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"structure_string": "K10 Th2 F18\n1.0\n7.519690 0.033345 0.000000\n-3.399643 6.707404 0.000000\n0.000000 -0.000000 10.530216\nK Th F\n10 2 18\ndirect\n0.579036 0.420964 0.793778 K\n0.420964 0.579036 0.293778 K\n0.118605 0.399211 0.947773 K\n0.881395 0.600790 0.447773 K\n0.600790 0.881395 0.947773 K\n0.399211 0.118606 0.447773 K\n0.146621 0.348750 0.600922 K\n0.853379 0.651250 0.100921 K\n0.651250 0.853379 0.600922 K\n0.348751 0.146621 0.100921 K\n0.162973 0.837027 0.748669 Th\n0.837028 0.162973 0.248669 Th\n0.648969 0.351032 0.276127 F\n0.351032 0.648968 0.776127 F\n0.801380 0.198621 0.464512 F\n0.053532 0.499170 0.229886 F\n0.043305 0.956695 0.583134 F\n0.251469 0.748531 0.544522 F\n0.748532 0.251469 0.044521 F\n0.521408 0.478593 0.541757 F\n0.478593 0.521408 0.041757 F\n0.211687 0.153327 0.817922 F\n0.788314 0.846673 0.317922 F\n0.846673 0.788314 0.817922 F\n0.153327 0.211686 0.317922 F\n0.499170 0.053533 0.729886 F\n0.500830 0.946468 0.229886 F\n0.946468 0.500830 0.729886 F\n0.956696 0.043305 0.083134 F\n0.198620 0.801379 0.964512 F\n",
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{
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"updated_at": "2022-09-04T14:38:51.445814Z",
"structure_string": "Zr6 Fe1 Cl15\n1.0\n8.336808 -0.000000 -2.947507\n-4.168404 7.219888 -2.947507\n-0.000000 -0.000000 8.842520\nZr Fe Cl\n6 1 15\ndirect\n0.759315 0.759314 -0.000000 Zr\n0.240686 0.000000 0.240686 Zr\n0.000000 0.240686 0.240686 Zr\n0.240686 0.240686 -0.000000 Zr\n0.759314 0.000000 0.759314 Zr\n0.000000 0.759314 0.759314 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 -0.000000 Cl\n0.500143 0.750072 0.750071 Cl\n0.750072 0.500142 0.750071 Cl\n0.750072 0.750072 0.500142 Cl\n0.499858 0.249928 0.249928 Cl\n0.249928 0.000000 0.750072 Cl\n0.750072 0.249928 -0.000000 Cl\n0.000000 0.249928 0.750072 Cl\n0.249929 0.499858 0.249928 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.750072 0.249928 Cl\n0.750072 0.000000 0.249928 Cl\n0.249929 0.249928 0.499858 Cl\n0.249929 0.750072 -0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n",
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"structure_string": "Ba2 Ca2 I8\n1.0\n6.071290 -0.000000 0.000000\n-3.035644 10.861083 -0.000000\n-0.000000 -0.000000 8.071106\nBa Ca I\n2 2 8\ndirect\n0.167844 0.335689 0.918782 Ba\n0.832157 0.664311 0.418782 Ba\n0.409110 0.818217 0.002443 Ca\n0.590891 0.181783 0.502443 Ca\n0.098770 0.197539 0.514457 I\n0.459284 0.918566 0.365449 I\n0.324856 0.649710 0.695477 I\n0.287405 0.574809 0.213100 I\n0.901230 0.802461 0.014456 I\n0.712595 0.425191 0.713101 I\n0.540716 0.081434 0.865450 I\n0.675145 0.350289 0.195477 I\n",
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{
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"structure_string": "Yb8 Br12 O2\n1.0\n4.660734 -8.072628 -0.000000\n4.660734 8.072628 0.000000\n-0.000000 0.000000 7.071402\nYb Br O\n8 12 2\ndirect\n0.797338 0.202661 0.003388 Yb\n0.666667 0.333333 0.411928 Yb\n0.797338 0.594677 0.003388 Yb\n0.405323 0.202662 0.003388 Yb\n0.594677 0.797338 0.503388 Yb\n0.333333 0.666667 0.911928 Yb\n0.202662 0.405323 0.503388 Yb\n0.202661 0.797338 0.503388 Yb\n0.135375 0.864624 0.883743 Br\n0.070954 0.535477 0.204691 Br\n0.464523 0.929045 0.204691 Br\n0.135376 0.270750 0.883743 Br\n0.464523 0.535476 0.204691 Br\n0.270750 0.135376 0.383743 Br\n0.864624 0.729249 0.383743 Br\n0.535476 0.464523 0.704691 Br\n0.535477 0.070954 0.704691 Br\n0.929045 0.464523 0.704691 Br\n0.864624 0.135375 0.383743 Br\n0.729249 0.864624 0.883743 Br\n0.666667 0.333333 0.101920 O\n0.333333 0.666667 0.601920 O\n",
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{
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"created_at": "2022-09-04T14:38:44.936515Z",
"updated_at": "2022-09-04T14:38:44.936542Z",
"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n10.282873 0.000000 0.000000\n-5.141436 8.905229 0.000000\n-0.000000 -0.000000 5.808784\nPr Mg Ge S\n6 1 2 14\ndirect\n0.230275 0.357765 0.241938 Pr\n0.127490 0.769725 0.241938 Pr\n0.642234 0.872510 0.241938 Pr\n0.770955 0.642678 0.750492 Pr\n0.871722 0.229044 0.750492 Pr\n0.357322 0.128278 0.750492 Pr\n0.000000 0.000000 0.481252 Mg\n0.333333 0.666667 0.822349 Ge\n0.666666 0.333333 0.332369 Ge\n0.583731 0.103493 0.484019 S\n0.104063 0.519397 0.977062 S\n0.480603 0.584666 0.977062 S\n0.415334 0.895936 0.977062 S\n0.666666 0.333333 0.953558 S\n0.333333 0.666667 0.444498 S\n0.839872 0.752314 0.240593 S\n0.752333 0.910028 0.718781 S\n0.089972 0.842306 0.718781 S\n0.519761 0.416268 0.484019 S\n0.247686 0.087560 0.240593 S\n0.912440 0.160127 0.240593 S\n0.157694 0.247666 0.718781 S\n0.896506 0.480239 0.484019 S\n",
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"created_at": "2022-09-04T14:35:55.311094Z",
"updated_at": "2022-09-04T14:35:55.311121Z",
"structure_string": "Na4 Li4 H16 C8 O20\n1.0\n6.788233 -0.058049 -0.982119\n-0.640548 7.603407 -2.838634\n0.299767 0.023287 10.252358\nNa Li H C O\n4 4 16 8 20\ndirect\n0.407599 0.139553 0.645664 Na\n0.592401 0.860448 0.354337 Na\n0.902794 0.147780 0.649178 Na\n0.097206 0.852220 0.350823 Na\n0.214417 0.427975 0.856189 Li\n0.785582 0.572026 0.143812 Li\n0.676971 0.872255 0.798725 Li\n0.323029 0.127746 0.201276 Li\n0.305860 0.793148 0.973219 H\n0.694139 0.206852 0.026782 H\n0.862298 0.036328 0.128793 H\n0.137702 0.963672 0.871208 H\n0.672658 0.418859 0.513868 H\n0.327341 0.581142 0.486133 H\n0.967009 0.614034 0.500152 H\n0.032990 0.385967 0.499848 H\n0.131636 0.534276 0.163176 H\n0.932573 0.569917 0.740503 H\n0.868363 0.465725 0.836825 H\n0.562987 0.442086 0.270685 H\n0.437013 0.557915 0.729316 H\n0.447997 0.526803 0.168889 H\n0.552003 0.473198 0.831111 H\n0.067427 0.430084 0.259497 H\n0.798450 0.897840 0.092811 C\n0.296370 0.756626 0.066863 C\n0.703630 0.243375 0.933138 C\n0.201550 0.102160 0.907190 C\n0.903598 0.733666 0.566180 C\n0.376808 0.716619 0.559843 C\n0.096402 0.266334 0.433821 C\n0.623192 0.283382 0.440157 C\n0.564703 0.546426 0.239693 O\n0.435296 0.453575 0.760308 O\n0.267167 0.593410 0.046055 O\n0.732833 0.406591 0.953945 O\n0.316187 0.878938 0.186124 O\n0.683812 0.121063 0.813876 O\n0.714856 0.827021 0.968779 O\n0.285144 0.172980 0.031222 O\n0.817791 0.823424 0.184373 O\n0.182209 0.176577 0.815628 O\n0.436666 0.735485 0.686446 O\n0.631038 0.161101 0.489570 O\n0.368962 0.838900 0.510431 O\n0.874442 0.741406 0.688054 O\n0.125558 0.258595 0.311947 O\n0.867655 0.849042 0.512219 O\n0.132345 0.150959 0.487781 O\n0.960435 0.466536 0.769115 O\n0.563333 0.264516 0.313555 O\n0.039565 0.533465 0.230886 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Li",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-Na-O",
"density": 1.7242435335112647,
"density_atomic": 0.09783039234062818,
"volume": 531.5321625098381,
"volume_molar": 6.155695194425845,
"formula_full": "Na4 Li4 H16 C8 O20",
"formula_reduced": "NaLiH4C2O5",
"formula_anonymous": "ABC2D4E5",
"energy_above_hull": 3.1503305000000004,
"spacegroup": 2
}
]
}