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{
"id": "jvasp-52354",
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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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{
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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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"created_at": "2022-09-04T14:35:55.281241Z",
"updated_at": "2022-09-04T14:35:55.281258Z",
"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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"formula_full": "Pr6 Mn2 Bi10",
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{
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"created_at": "2022-09-04T14:35:41.052348Z",
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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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{
"id": "jvasp-98588",
"created_at": "2022-09-04T14:35:41.171165Z",
"updated_at": "2022-09-04T14:35:41.171191Z",
"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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{
"id": "jvasp-55527",
"created_at": "2022-09-04T14:37:06.262755Z",
"updated_at": "2022-09-04T14:37:06.262783Z",
"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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"created_at": "2022-09-04T14:37:47.931785Z",
"updated_at": "2022-09-04T14:37:47.931808Z",
"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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"structure_string": "W3 Cl18\n1.0\n5.229574 -9.057889 0.000000\n5.229574 9.057889 -0.000000\n-0.000000 0.000000 5.622163\nW Cl\n3 18\ndirect\n0.666667 0.333333 0.511025 W\n0.333333 0.666667 0.488974 W\n0.000000 0.000000 0.000000 W\n0.770620 0.229379 0.273820 Cl\n0.562694 0.437305 0.748178 Cl\n0.562695 0.125389 0.748178 Cl\n0.874610 0.437305 0.748178 Cl\n0.125389 0.562695 0.251822 Cl\n0.437305 0.874610 0.251822 Cl\n0.437305 0.562694 0.251822 Cl\n0.895992 0.104007 0.763154 Cl\n0.895992 0.791983 0.763154 Cl\n0.208016 0.104007 0.763154 Cl\n0.791983 0.895992 0.236846 Cl\n0.104007 0.208016 0.236846 Cl\n0.104007 0.895992 0.236846 Cl\n0.541241 0.770620 0.726179 Cl\n0.229379 0.458758 0.726179 Cl\n0.229379 0.770620 0.726179 Cl\n0.770620 0.541241 0.273820 Cl\n0.458758 0.229379 0.273820 Cl\n",
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{
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"created_at": "2022-09-04T14:37:45.129034Z",
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"structure_string": "Tl9 Sb1 Te6\n1.0\n8.924735 0.000842 -0.002199\n-0.000881 8.924807 -0.002512\n-4.460291 -4.460910 6.695643\nTl Sb Te\n9 1 6\ndirect\n0.010919 0.803009 0.301438 Tl\n0.482246 0.980238 0.667955 Tl\n0.995111 0.995118 0.990258 Tl\n0.185721 0.687732 0.667944 Tl\n0.290535 0.498451 0.301449 Tl\n0.803019 0.290522 0.301451 Tl\n0.687729 0.482223 0.667943 Tl\n0.980204 0.185700 0.667952 Tl\n0.498412 0.010906 0.301407 Tl\n0.500435 0.500435 0.000881 Sb\n0.725543 0.725544 0.451094 Te\n0.642461 0.815825 0.984952 Te\n0.169127 0.642443 0.984936 Te\n0.250101 0.250097 0.500188 Te\n0.815839 0.342518 0.984985 Te\n0.342502 0.169139 0.984963 Te\n",
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"created_at": "2022-09-04T14:36:21.708373Z",
"updated_at": "2022-09-04T14:36:21.708405Z",
"structure_string": "Rb2 Th6 F26\n1.0\n7.479155 0.000000 0.000000\n0.000000 8.197057 0.000000\n0.000000 0.000000 8.699620\nRb Th F\n2 6 26\ndirect\n0.894868 0.500000 0.306382 Rb\n0.105133 0.500000 0.806382 Rb\n0.602403 0.253250 0.665133 Th\n0.602403 0.746750 0.665133 Th\n0.397598 0.746750 0.165133 Th\n0.397598 0.253250 0.165133 Th\n0.108213 0.000000 0.499610 Th\n0.891788 0.000000 0.999610 Th\n0.302925 0.826204 0.637054 F\n0.227713 0.500000 0.132172 F\n0.824517 0.256735 0.857450 F\n0.175484 0.743266 0.357450 F\n0.175484 0.256735 0.357450 F\n0.403084 0.000000 0.039327 F\n0.697076 0.173796 0.137054 F\n0.637122 0.000000 0.820479 F\n0.596917 0.000000 0.539327 F\n0.115899 0.195720 0.042449 F\n0.302925 0.173796 0.637054 F\n0.547755 0.694759 0.402705 F\n0.968987 0.000000 0.263224 F\n0.772287 0.500000 0.632172 F\n0.452246 0.694759 0.902705 F\n0.547755 0.305241 0.402705 F\n0.434849 0.500000 0.650723 F\n0.884101 0.195720 0.542449 F\n0.031014 0.000000 0.763224 F\n0.362878 0.000000 0.320479 F\n0.824517 0.743266 0.857450 F\n0.115899 0.804280 0.042449 F\n0.565151 0.500000 0.150723 F\n0.697076 0.826204 0.137054 F\n0.452246 0.305241 0.902705 F\n0.884101 0.804280 0.542449 F\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Rb",
"Th",
"F"
],
"chemical_system": "F-Rb-Th",
"density": 6.404695222685523,
"density_atomic": 0.06374823210397924,
"volume": 533.3481239847226,
"volume_molar": 9.446757284464505,
"formula_full": "Rb2 Th6 F26",
"formula_reduced": "RbTh3F13",
"formula_anonymous": "AB3C13",
"energy_above_hull": 0.3782901073529413,
"spacegroup": 26
}
]
}