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{
"id": "mp-5259",
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"structure_string": "Rb2 Al2 F8\n1.0\n5.214932 0.000000 0.000000\n0.000000 5.214932 0.000000\n0.000000 0.000000 6.409506\nRb Al F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.278503 F\n0.000000 0.000000 0.721497 F\n0.500000 0.500000 0.721497 F\n0.000000 0.000000 0.278503 F\n0.215170 0.715170 0.000000 F\n0.284830 0.215170 0.000000 F\n0.715170 0.784830 0.000000 F\n0.784830 0.284830 0.000000 F\n",
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{
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"structure_string": "Re12 S16 Br4\n1.0\n11.666838 0.000000 0.000000\n0.000000 6.456478 0.000000\n0.000000 4.700562 10.041715\nRe S Br\n12 16 4\ndirect\n0.524104 0.311191 0.436829 Re\n0.440884 0.041916 0.335387 Re\n0.352903 0.036047 0.553543 Re\n0.475896 0.688809 0.563171 Re\n0.024104 0.688809 0.063171 Re\n0.975896 0.311191 0.936829 Re\n0.559116 0.958084 0.664613 Re\n0.059116 0.041916 0.835387 Re\n0.647097 0.963953 0.446457 Re\n0.940884 0.958084 0.164613 Re\n0.852903 0.963953 0.946457 Re\n0.147097 0.036047 0.053543 Re\n0.664007 0.641753 0.661739 S\n0.563867 0.732824 0.344483 S\n0.936133 0.732824 0.844483 S\n0.290104 0.784143 0.459101 S\n0.790104 0.215857 0.040899 S\n0.897942 0.294496 0.741308 S\n0.102058 0.705504 0.258692 S\n0.709896 0.215857 0.540899 S\n0.063867 0.267176 0.155517 S\n0.436133 0.267176 0.655517 S\n0.397942 0.705504 0.758692 S\n0.335993 0.358247 0.338261 S\n0.164007 0.358247 0.838261 S\n0.602058 0.294496 0.241308 S\n0.835993 0.641753 0.161739 S\n0.209896 0.784143 0.959101 S\n0.635317 0.891191 0.902475 Br\n0.864683 0.891191 0.402475 Br\n0.364683 0.108809 0.097525 Br\n0.135317 0.108809 0.597525 Br\n",
"nsites": 32,
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"formula_full": "Re12 S16 Br4",
"formula_reduced": "Re3S4Br",
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"energy": -250.42841257,
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{
"id": "mp-8491",
"created_at": "2022-09-04T14:46:59.029469Z",
"structure_string": "Li2 In2 P4 O14\n1.0\n8.612938 0.000000 0.000000\n0.000000 4.992702 0.000000\n0.000000 2.345068 6.753637\nLi In P O\n2 2 4 14\ndirect\n0.391209 0.809110 0.668254 Li\n0.891209 0.190890 0.331746 Li\n0.248376 0.214317 0.268135 In\n0.748376 0.785683 0.731865 In\n0.067038 0.600297 0.531096 P\n0.567038 0.399703 0.468904 P\n0.460815 0.789251 0.079254 P\n0.960815 0.210749 0.920746 P\n0.210755 0.793257 0.495947 O\n0.710755 0.206743 0.504053 O\n0.414176 0.232187 0.496205 O\n0.914176 0.767813 0.503795 O\n0.083395 0.411144 0.762465 O\n0.583395 0.588856 0.237535 O\n0.931818 0.946001 0.865603 O\n0.431818 0.053999 0.134397 O\n0.543552 0.857734 0.878991 O\n0.043552 0.142266 0.121009 O\n0.812005 0.377292 0.923546 O\n0.312005 0.622708 0.076454 O\n0.566561 0.601637 0.590665 O\n0.066561 0.398363 0.409335 O\n",
"nsites": 22,
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{
"id": "mp-1235504",
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"structure_string": "Li1 Er1 Tl1 O2\n1.0\n3.372343 -0.000752 -0.015690\n-1.716966 0.991290 9.429790\n1.686823 -2.920159 -0.015690\nLi Er Tl O\n1 1 1 2\ndirect\n0.097464 0.302556 0.097464 Li\n0.514213 0.545496 0.514213 Er\n0.985240 0.948531 0.985240 Tl\n0.214859 0.643011 0.214859 O\n0.795367 0.393739 0.795367 O\n",
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"spacegroup": 160
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{
"id": "mp-13160",
"created_at": "2022-09-04T14:46:58.137019Z",
"structure_string": "Y4 Zn4 Ge4\n1.0\n2.121453 -3.674465 0.000000\n2.121453 3.674465 0.000000\n0.000000 0.000000 15.794670\nY Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.666667 0.333333 0.852659 Zn\n0.666667 0.333333 0.647341 Zn\n0.333333 0.666667 0.147341 Zn\n0.333333 0.666667 0.352659 Zn\n0.666667 0.333333 0.113645 Ge\n0.666667 0.333333 0.386355 Ge\n0.333333 0.666667 0.886355 Ge\n0.333333 0.666667 0.613645 Ge\n",
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{
"id": "mp-1194660",
"created_at": "2022-09-04T14:46:59.077419Z",
"structure_string": "K22 Cd4 Sb10\n1.0\n10.050016 0.000000 0.000000\n-3.675074 11.572811 0.000000\n-1.625428 -3.713329 12.345209\nK Cd Sb\n22 4 10\ndirect\n0.857832 0.574041 0.962889 K\n0.142168 0.425959 0.037111 K\n0.304885 0.893853 0.776314 K\n0.695115 0.106147 0.223686 K\n0.633374 0.166255 0.530774 K\n0.366626 0.833745 0.469226 K\n0.634786 0.673945 0.560567 K\n0.365214 0.326055 0.439433 K\n0.203370 0.557715 0.571293 K\n0.796630 0.442285 0.428707 K\n0.049766 0.705845 0.269193 K\n0.950234 0.294155 0.730807 K\n0.202594 0.078906 0.570566 K\n0.797406 0.921094 0.429434 K\n0.876245 0.094735 0.983044 K\n0.123755 0.905265 0.016956 K\n0.586751 0.227086 0.863952 K\n0.413249 0.772914 0.136048 K\n0.392441 0.247497 0.140640 K\n0.607559 0.752503 0.859360 K\n0.349544 0.411879 0.790194 K\n0.650456 0.588121 0.209806 K\n0.946210 0.958735 0.718629 Cd\n0.053790 0.041265 0.281371 Cd\n0.946140 0.624168 0.715224 Cd\n0.053860 0.375832 0.284776 Cd\n0.000960 0.765210 0.555348 Sb\n0.999040 0.234790 0.444652 Sb\n0.660850 0.456281 0.692329 Sb\n0.339150 0.543719 0.307671 Sb\n0.662936 0.973041 0.699761 Sb\n0.337064 0.026959 0.300239 Sb\n0.191961 0.147855 0.865563 Sb\n0.808039 0.852145 0.134437 Sb\n0.189711 0.631353 0.865030 Sb\n0.810289 0.368647 0.134970 Sb\n",
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],
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{
"id": "mp-569740",
"created_at": "2022-09-04T14:46:57.650231Z",
"structure_string": "Yb8 Ni60 B36\n1.0\n5.771810 -7.879496 0.000000\n5.771810 7.879496 0.000000\n0.000000 0.000000 11.193061\nYb Ni B\n8 60 36\ndirect\n0.261128 0.261128 0.459880 Yb\n0.738872 0.738872 0.540120 Yb\n0.694517 0.194517 0.250000 Yb\n0.194517 0.694517 0.250000 Yb\n0.305483 0.805483 0.750000 Yb\n0.761128 0.761128 0.040120 Yb\n0.805483 0.305483 0.750000 Yb\n0.238872 0.238872 0.959880 Yb\n0.006974 0.815172 0.660267 Ni\n0.162916 0.635631 0.971070 Ni\n0.067459 0.567459 0.750000 Ni\n0.635631 0.162916 0.971070 Ni\n0.009852 0.169149 0.806763 Ni\n0.530749 0.742550 0.902991 Ni\n0.509852 0.669149 0.693237 Ni\n0.392044 0.053651 0.914906 Ni\n0.493026 0.684828 0.160267 Ni\n0.271395 0.503648 0.616875 Ni\n0.496352 0.728605 0.383125 Ni\n0.669149 0.509852 0.693237 Ni\n0.742550 0.530749 0.902991 Ni\n0.315172 0.506974 0.839733 Ni\n0.364369 0.837084 0.028930 Ni\n0.607956 0.946349 0.085094 Ni\n0.490148 0.330851 0.306763 Ni\n0.684828 0.493026 0.160267 Ni\n0.228605 0.996352 0.116875 Ni\n0.553651 0.892044 0.585094 Ni\n0.757450 0.969251 0.402991 Ni\n0.184828 0.993026 0.339733 Ni\n0.107956 0.446349 0.414906 Ni\n0.469251 0.257450 0.097009 Ni\n0.990148 0.830851 0.193237 Ni\n0.000000 0.000000 0.500000 Ni\n0.330851 0.490148 0.306763 Ni\n0.506974 0.315172 0.839733 Ni\n0.446349 0.107956 0.414906 Ni\n0.932541 0.432541 0.250000 Ni\n0.235262 0.235262 0.212974 Ni\n0.500000 0.500000 0.500000 Ni\n0.337084 0.864369 0.471070 Ni\n0.169149 0.009852 0.806763 Ni\n0.946349 0.607956 0.085094 Ni\n0.503648 0.271395 0.616875 Ni\n0.969251 0.757450 0.402991 Ni\n0.003648 0.771395 0.883125 Ni\n0.735262 0.735262 0.287026 Ni\n0.837084 0.364369 0.028930 Ni\n0.764738 0.764738 0.787026 Ni\n0.830851 0.990148 0.193237 Ni\n0.500000 0.500000 0.000000 Ni\n0.996352 0.228605 0.116875 Ni\n0.053651 0.392044 0.914906 Ni\n0.728605 0.496352 0.383125 Ni\n0.567459 0.067459 0.750000 Ni\n0.030749 0.242550 0.597009 Ni\n0.815172 0.006974 0.660267 Ni\n0.993026 0.184828 0.339733 Ni\n0.242550 0.030749 0.597009 Ni\n0.892044 0.553651 0.585094 Ni\n0.000000 0.000000 0.000000 Ni\n0.257450 0.469251 0.097009 Ni\n0.432541 0.932541 0.250000 Ni\n0.864369 0.337084 0.471070 Ni\n0.662916 0.135631 0.528930 Ni\n0.264738 0.264738 0.712974 Ni\n0.771395 0.003648 0.883125 Ni\n0.135631 0.662916 0.528930 Ni\n0.797768 0.094325 0.051262 B\n0.865561 0.134439 0.500000 B\n0.450278 0.048470 0.598571 B\n0.878373 0.620286 0.756011 B\n0.621627 0.879714 0.256011 B\n0.379714 0.121627 0.243989 B\n0.378373 0.120286 0.743989 B\n0.048470 0.450278 0.598571 B\n0.905675 0.202232 0.948738 B\n0.543689 0.543689 0.827250 B\n0.134439 0.865561 0.500000 B\n0.451530 0.049722 0.098571 B\n0.634439 0.365561 0.000000 B\n0.120286 0.378373 0.743989 B\n0.557873 0.557873 0.300899 B\n0.950278 0.548470 0.901429 B\n0.405675 0.702232 0.551262 B\n0.121627 0.379714 0.243989 B\n0.549722 0.951530 0.401429 B\n0.442127 0.442127 0.699101 B\n0.702232 0.405675 0.551262 B\n0.951530 0.549722 0.401429 B\n0.620286 0.878373 0.756011 B\n0.594325 0.297768 0.448738 B\n0.057873 0.057873 0.199101 B\n0.456311 0.456311 0.172750 B\n0.202232 0.905675 0.948738 B\n0.956311 0.956311 0.327250 B\n0.365561 0.634439 0.000000 B\n0.049722 0.451530 0.098571 B\n0.942127 0.942127 0.800899 B\n0.297768 0.594325 0.448738 B\n0.879714 0.621627 0.256011 B\n0.548470 0.950278 0.901429 B\n0.043689 0.043689 0.672750 B\n0.094325 0.797768 0.051262 B\n",
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{
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"structure_string": "Ca6 Si4 Ge2 O18\n1.0\n0.059020 0.037564 -7.202718\n1.699532 -7.295933 0.064541\n-8.062034 0.027828 0.701185\nCa Si Ge O\n6 4 2 18\ndirect\n0.761545 0.420425 0.200936 Ca\n0.238455 0.579575 0.799064 Ca\n0.762985 0.930791 0.207244 Ca\n0.237015 0.069209 0.792756 Ca\n0.471114 0.246467 0.496323 Ca\n0.528886 0.753533 0.503677 Ca\n0.268927 0.952589 0.185558 Si\n0.731073 0.047411 0.814442 Si\n0.053511 0.725454 0.397615 Si\n0.946489 0.274546 0.602385 Si\n0.271102 0.389871 0.183576 Ge\n0.728898 0.610129 0.816424 Ge\n0.800419 0.230865 0.431472 O\n0.199581 0.769135 0.568528 O\n0.080371 0.514644 0.275563 O\n0.919629 0.485356 0.724437 O\n0.737895 0.129558 0.018523 O\n0.262105 0.870442 0.981477 O\n0.464710 0.936108 0.300142 O\n0.535290 0.063892 0.699858 O\n0.828348 0.729425 0.400998 O\n0.171652 0.270575 0.599002 O\n0.093812 0.866760 0.268921 O\n0.906188 0.133240 0.731079 O\n0.731372 0.631506 0.032612 O\n0.268628 0.368494 0.967388 O\n0.221126 0.172819 0.229219 O\n0.778874 0.827181 0.770781 O\n0.477834 0.465807 0.312825 O\n0.522166 0.534193 0.687175 O\n",
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}