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{
"id": "mp-571434",
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"structure_string": "La1 As2 Pd2\n1.0\n-2.183471 2.183471 5.240890\n2.183471 -2.183471 5.240890\n2.183471 2.183471 -5.240890\nLa As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.378728 0.378728 0.000000 As\n0.621272 0.621272 0.000000 As\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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{
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"formula_full": "Rb2 Li1 Y1 I6",
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{
"id": "mp-1101786",
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"structure_string": "Tm3 Cu4 Sn4\n1.0\n-2.225138 3.463605 7.252139\n2.225138 -3.463605 7.252139\n2.225138 3.463605 -7.252139\nTm Cu Sn\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.370864 0.870864 0.500000 Tm\n0.629136 0.129136 0.500000 Tm\n0.014289 0.326545 0.687743 Cu\n0.638802 0.326545 0.312257 Cu\n0.985711 0.673455 0.312257 Cu\n0.361198 0.673455 0.687743 Cu\n0.216709 0.216709 0.000000 Sn\n0.783291 0.783291 0.000000 Sn\n0.295322 0.500000 0.795322 Sn\n0.704678 0.500000 0.204678 Sn\n",
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"elements": [
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"density_atomic": 0.0492018311097434,
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"formula_full": "Tm3 Cu4 Sn4",
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},
{
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"structure_string": "Nd2 Re2 Si2 C1\n1.0\n2.036082 5.582068 0.000000\n-2.036082 5.582068 0.000000\n0.000000 4.416964 5.663914\nNd Re Si C\n2 2 2 1\ndirect\n0.428393 0.428393 0.303391 Nd\n0.571607 0.571607 0.696609 Nd\n0.795980 0.795980 0.087289 Re\n0.204020 0.204020 0.912711 Re\n0.850629 0.850629 0.697800 Si\n0.149371 0.149371 0.302200 Si\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Nd2 Re2 Si2 C1",
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{
"id": "mp-1204181",
"created_at": "2022-09-04T14:40:07.153848Z",
"structure_string": "Ag2 S16 N18 Cl4 O24\n1.0\n-7.752901 7.752901 6.942107\n7.752901 -7.752901 6.942107\n7.752901 7.752901 -6.942107\nAg S N Cl O\n2 16 18 4 24\ndirect\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.141640 0.522527 0.254143 S\n0.108360 0.862503 0.880887 S\n0.268384 0.887497 0.745857 S\n0.981616 0.227473 0.119113 S\n0.477473 0.731616 0.619113 S\n0.772527 0.891640 0.754143 S\n0.112503 0.858360 0.380887 S\n0.137497 0.018384 0.245857 S\n0.375287 0.570406 0.262690 S\n0.874713 0.637403 0.695119 S\n0.307716 0.112597 0.737310 S\n0.942284 0.179594 0.304881 S\n0.429594 0.692284 0.804881 S\n0.820406 0.125287 0.762690 S\n0.887403 0.624713 0.195119 S\n0.362597 0.057716 0.237310 S\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.398748 0.898748 0.500000 N\n0.851252 0.851252 0.000000 N\n0.101252 0.601252 0.500000 N\n0.148748 0.148748 0.000000 N\n0.625000 0.809664 0.684664 N\n0.125000 0.940336 0.315336 N\n0.190336 0.875000 0.815336 N\n0.059664 0.375000 0.184664 N\n0.813367 0.378288 0.801867 N\n0.436633 0.738499 0.064921 N\n0.576421 0.011501 0.198133 N\n0.673579 0.371712 0.935079 N\n0.621712 0.423579 0.435079 N\n0.628288 0.563367 0.301867 N\n0.988499 0.186633 0.564921 N\n0.261501 0.326421 0.698133 N\n0.125000 0.225623 0.600623 Cl\n0.625000 0.524377 0.399377 Cl\n0.774377 0.375000 0.899377 Cl\n0.475623 0.875000 0.100623 Cl\n0.451633 0.705353 0.351681 O\n0.798367 0.650048 0.753720 O\n0.353672 0.099952 0.648319 O\n0.896328 0.044647 0.246280 O\n0.294647 0.646328 0.746280 O\n0.955353 0.201633 0.851681 O\n0.900048 0.548367 0.253720 O\n0.349952 0.103672 0.148319 O\n0.363202 0.476360 0.305197 O\n0.886798 0.691995 0.613158 O\n0.171162 0.058005 0.694803 O\n0.078838 0.273640 0.386842 O\n0.523640 0.828838 0.886842 O\n0.726360 0.113202 0.805197 O\n0.941995 0.636798 0.113158 O\n0.308005 0.921162 0.194803 O\n0.328546 0.532253 0.135192 O\n0.921454 0.556646 0.703708 O\n0.397061 0.193354 0.864808 O\n0.852939 0.217747 0.296292 O\n0.467747 0.602939 0.796292 O\n0.782253 0.078546 0.635192 O\n0.806646 0.671454 0.203708 O\n0.443354 0.147061 0.364808 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Ag-Cl-N-O-S",
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"volume": 1669.090061692798,
"volume_molar": 15.705461394736115,
"formula_full": "Ag2 S16 N18 Cl4 O24",
"formula_reduced": "AgS8N9(ClO6)2",
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"energy": -332.25473474,
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{
"id": "mp-655147",
"created_at": "2022-09-04T14:40:07.155298Z",
"structure_string": "Ba11 Cd8 Bi14\n1.0\n2.512617 14.389471 0.000000\n-2.512617 14.389471 0.000000\n0.000000 0.421554 17.203366\nBa Cd Bi\n11 8 14\ndirect\n0.252899 0.252899 0.701812 Ba\n0.618359 0.618359 0.840234 Ba\n0.855655 0.855655 0.534373 Ba\n0.345134 0.345134 0.900622 Ba\n0.009222 0.009222 0.633720 Ba\n0.500000 0.500000 0.000000 Ba\n0.747101 0.747101 0.298188 Ba\n0.654866 0.654866 0.099378 Ba\n0.144345 0.144345 0.465627 Ba\n0.381641 0.381641 0.159766 Ba\n0.990778 0.990778 0.366280 Ba\n0.202593 0.202593 0.959266 Cd\n0.628150 0.628150 0.611731 Cd\n0.797407 0.797407 0.040734 Cd\n0.405894 0.405894 0.685375 Cd\n0.371850 0.371850 0.388269 Cd\n0.060182 0.060182 0.157366 Cd\n0.939818 0.939818 0.842634 Cd\n0.594106 0.594106 0.314625 Cd\n0.442815 0.442815 0.517508 Bi\n0.094229 0.094229 0.987350 Bi\n0.850795 0.850795 0.738729 Bi\n0.905771 0.905771 0.012650 Bi\n0.149205 0.149205 0.261271 Bi\n0.129964 0.129964 0.699437 Bi\n0.743040 0.743040 0.882776 Bi\n0.557185 0.557185 0.482492 Bi\n0.271165 0.271165 0.460464 Bi\n0.509698 0.509698 0.208966 Bi\n0.728835 0.728835 0.539536 Bi\n0.870036 0.870036 0.300563 Bi\n0.490302 0.490302 0.791034 Bi\n0.256960 0.256960 0.117224 Bi\n",
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{
"id": "mp-1213224",
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"structure_string": "Er4 Cu20 Sn4\n1.0\n4.987805 0.000000 0.000000\n0.000000 8.185336 0.000000\n0.000000 0.000000 10.534939\nEr Cu Sn\n4 20 4\ndirect\n0.250000 0.752407 0.063483 Er\n0.750000 0.247593 0.936517 Er\n0.750000 0.747593 0.563483 Er\n0.250000 0.252407 0.436517 Er\n0.250000 0.813382 0.745232 Cu\n0.750000 0.186618 0.254768 Cu\n0.750000 0.686618 0.245232 Cu\n0.250000 0.313382 0.754768 Cu\n0.501792 0.564993 0.813423 Cu\n0.498208 0.435007 0.186577 Cu\n0.498208 0.935007 0.313423 Cu\n0.001792 0.435007 0.186577 Cu\n0.501792 0.064993 0.686577 Cu\n0.998208 0.564993 0.813423 Cu\n0.998208 0.064993 0.686577 Cu\n0.001792 0.935007 0.313423 Cu\n0.250000 0.912724 0.518192 Cu\n0.750000 0.087276 0.481808 Cu\n0.750000 0.587276 0.018192 Cu\n0.250000 0.412724 0.981808 Cu\n0.250000 0.558641 0.601489 Cu\n0.750000 0.441359 0.398511 Cu\n0.750000 0.941359 0.101489 Cu\n0.250000 0.058641 0.898511 Cu\n0.250000 0.639795 0.361282 Sn\n0.750000 0.360205 0.638718 Sn\n0.750000 0.860205 0.861282 Sn\n0.250000 0.139795 0.138718 Sn\n",
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{
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"structure_string": "Er4 C12 O32\n1.0\n7.240426 0.000000 0.000000\n0.000000 8.396631 0.000000\n0.000000 0.000000 12.704328\nEr C O\n4 12 32\ndirect\n0.735198 0.472152 0.798991 Er\n0.264802 0.972152 0.701009 Er\n0.764802 0.527848 0.298991 Er\n0.235198 0.027848 0.201009 Er\n0.414288 0.214233 0.955410 C\n0.585712 0.714233 0.544590 C\n0.085712 0.785767 0.455410 C\n0.914288 0.285767 0.044590 C\n0.952519 0.726356 0.099430 C\n0.047481 0.226356 0.400570 C\n0.547481 0.273644 0.599430 C\n0.452519 0.773644 0.900570 C\n0.023035 0.643298 0.740742 C\n0.976965 0.143298 0.759258 C\n0.476965 0.356702 0.240742 C\n0.523035 0.856702 0.259258 C\n0.839857 0.370158 0.984990 O\n0.160143 0.870158 0.515010 O\n0.660143 0.629842 0.484990 O\n0.339857 0.129842 0.015010 O\n0.490127 0.299253 0.896362 O\n0.509873 0.799253 0.603638 O\n0.009873 0.700747 0.396362 O\n0.990127 0.200747 0.103638 O\n0.881131 0.727532 0.008363 O\n0.118869 0.227532 0.491637 O\n0.618869 0.272468 0.508363 O\n0.381131 0.772468 0.991637 O\n0.543849 0.653003 0.867192 O\n0.456151 0.153003 0.632808 O\n0.956151 0.346997 0.367192 O\n0.043849 0.846997 0.132808 O\n0.839581 0.233538 0.781206 O\n0.160419 0.733538 0.718794 O\n0.660419 0.766462 0.281206 O\n0.339581 0.266462 0.218794 O\n0.032101 0.539243 0.815781 O\n0.967899 0.039243 0.684219 O\n0.467899 0.460757 0.315781 O\n0.532101 0.960757 0.184219 O\n0.567693 0.399736 0.657393 O\n0.432307 0.899736 0.842607 O\n0.932307 0.600264 0.157393 O\n0.067693 0.100264 0.342607 O\n0.866816 0.650300 0.688940 O\n0.133184 0.150300 0.811060 O\n0.633184 0.349700 0.188940 O\n0.366816 0.849700 0.311060 O\n",
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{
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"structure_string": "Mg1 Cl2\n1.0\n1.838415 -3.184229 0.000000\n1.838415 3.184229 0.000000\n0.000000 0.000000 6.415652\nMg Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.213751 Cl\n0.666667 0.333333 0.786249 Cl\n",
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{
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{
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{
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}