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{
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"formula_full": "Cu4 Si4 H72 C28 S12 I4",
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"updated_at": "2021-11-28T01:36:56.809000Z",
"spacegroup": 14
},
{
"id": "mp-723036",
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"structure_string": "Fe4 H64 C16 S16 N32 Cl8\n1.0\n13.784539 0.000000 0.000000\n0.000000 13.784539 0.000000\n0.000000 0.000000 9.175493\nFe H C S N Cl\n4 64 16 16 32 8\ndirect\n0.250000 0.250000 0.750000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.750000 0.250000 Fe\n0.750000 0.250000 0.250000 Fe\n0.918784 0.056742 0.737824 H\n0.081216 0.943258 0.737824 H\n0.443258 0.418784 0.237824 H\n0.556742 0.581216 0.237824 H\n0.581216 0.443258 0.762176 H\n0.418784 0.556742 0.762176 H\n0.056742 0.081216 0.262176 H\n0.943258 0.918784 0.262176 H\n0.857793 0.137300 0.620029 H\n0.142207 0.862700 0.620029 H\n0.362700 0.357793 0.120029 H\n0.637300 0.642207 0.120029 H\n0.642207 0.362700 0.879971 H\n0.357793 0.637300 0.879971 H\n0.137300 0.142207 0.379971 H\n0.862700 0.857793 0.379971 H\n0.943351 0.251240 0.489108 H\n0.056649 0.748760 0.489108 H\n0.248760 0.443351 0.989108 H\n0.751240 0.556649 0.989108 H\n0.556649 0.248760 0.010892 H\n0.443351 0.751240 0.010892 H\n0.251240 0.056649 0.510892 H\n0.748760 0.943351 0.510892 H\n0.065808 0.271216 0.532465 H\n0.934192 0.728784 0.532465 H\n0.228784 0.565808 0.032465 H\n0.771216 0.434192 0.032465 H\n0.434192 0.228784 0.967535 H\n0.565808 0.771216 0.967535 H\n0.271216 0.934192 0.467535 H\n0.728784 0.065808 0.467535 H\n0.328928 0.857972 0.824564 H\n0.671072 0.142028 0.824564 H\n0.642028 0.828928 0.324564 H\n0.357972 0.171072 0.324564 H\n0.171072 0.642028 0.675436 H\n0.828928 0.357972 0.675436 H\n0.857972 0.671072 0.175436 H\n0.142028 0.328928 0.175436 H\n0.405690 0.915130 0.698094 H\n0.594310 0.084870 0.698094 H\n0.584870 0.905690 0.198094 H\n0.415130 0.094310 0.198094 H\n0.094310 0.584870 0.801906 H\n0.905690 0.415130 0.801906 H\n0.915130 0.594310 0.301906 H\n0.084870 0.405690 0.301906 H\n0.247777 0.079661 0.974239 H\n0.752223 0.920339 0.974239 H\n0.420339 0.747777 0.474239 H\n0.579661 0.252223 0.474239 H\n0.252223 0.420339 0.525761 H\n0.747777 0.579661 0.525761 H\n0.079661 0.752223 0.025761 H\n0.920339 0.247777 0.025761 H\n0.244557 0.952302 0.993993 H\n0.755443 0.047698 0.993993 H\n0.547698 0.744557 0.493993 H\n0.452302 0.255443 0.493993 H\n0.255443 0.547698 0.506007 H\n0.744557 0.452302 0.506007 H\n0.952302 0.755443 0.006007 H\n0.047698 0.244557 0.006007 H\n0.002432 0.164544 0.651178 C\n0.997568 0.835456 0.651178 C\n0.335456 0.502432 0.151178 C\n0.664544 0.497568 0.151178 C\n0.497568 0.335456 0.848822 C\n0.502432 0.664544 0.848822 C\n0.164544 0.997568 0.348822 C\n0.835456 0.002432 0.348822 C\n0.325475 0.007229 0.822232 C\n0.674525 0.992771 0.822232 C\n0.492771 0.825475 0.322232 C\n0.507229 0.174525 0.322232 C\n0.174525 0.492771 0.677768 C\n0.825475 0.507229 0.677768 C\n0.007229 0.674525 0.177768 C\n0.992771 0.325475 0.177768 C\n0.104484 0.132633 0.748300 S\n0.895516 0.867367 0.748300 S\n0.367367 0.604484 0.248300 S\n0.632633 0.395516 0.248300 S\n0.395516 0.367367 0.751700 S\n0.604484 0.632633 0.751700 S\n0.132633 0.895516 0.251700 S\n0.867367 0.104484 0.251700 S\n0.365252 0.110074 0.733477 S\n0.634748 0.889926 0.733477 S\n0.389926 0.865252 0.233477 S\n0.610074 0.134748 0.233477 S\n0.134748 0.389926 0.766523 S\n0.865252 0.610074 0.766523 S\n0.110074 0.634748 0.266523 S\n0.889926 0.365252 0.266523 S\n0.918872 0.118359 0.676794 N\n0.081128 0.881641 0.676794 N\n0.381641 0.418872 0.176794 N\n0.618359 0.581128 0.176794 N\n0.581128 0.381641 0.823206 N\n0.418872 0.618359 0.823206 N\n0.118359 0.081128 0.323206 N\n0.881641 0.918872 0.323206 N\n0.003248 0.234125 0.549612 N\n0.996752 0.765875 0.549612 N\n0.265875 0.503248 0.049612 N\n0.734125 0.496752 0.049612 N\n0.496752 0.265875 0.950388 N\n0.503248 0.734125 0.950388 N\n0.234125 0.996752 0.450388 N\n0.765875 0.003248 0.450388 N\n0.352099 0.919607 0.773016 N\n0.647901 0.080393 0.773016 N\n0.580393 0.852099 0.273016 N\n0.419607 0.147901 0.273016 N\n0.147901 0.580393 0.726984 N\n0.852099 0.419607 0.726984 N\n0.919607 0.647901 0.226984 N\n0.080393 0.352099 0.226984 N\n0.267661 0.012369 0.938429 N\n0.732339 0.987631 0.938429 N\n0.487631 0.767661 0.438429 N\n0.512369 0.232339 0.438429 N\n0.232339 0.487631 0.561571 N\n0.767661 0.512369 0.561571 N\n0.012369 0.732339 0.061571 N\n0.987631 0.267661 0.061571 N\n0.249590 0.240679 0.027659 Cl\n0.750410 0.759321 0.027659 Cl\n0.259321 0.749590 0.527659 Cl\n0.740679 0.250410 0.527659 Cl\n0.250410 0.259321 0.472341 Cl\n0.749590 0.740679 0.472341 Cl\n0.240679 0.750410 0.972341 Cl\n0.759321 0.249590 0.972341 Cl\n",
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"formula_full": "Fe4 H64 C16 S16 N32 Cl8",
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{
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"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n5.864198 -0.726415 -2.044188\n-2.410289 7.274431 0.281854\n0.251124 0.384255 6.133484\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.043335 0.591402 0.546979 Ca\n0.228565 0.667953 0.123322 Al\n0.771945 0.329977 0.884089 Al\n0.222285 0.383064 0.934515 H\n0.777762 0.603204 0.066285 H\n0.290250 0.951418 0.888158 H\n0.708681 0.027288 0.085895 H\n0.789682 0.909796 0.650409 Pb\n0.199186 0.150249 0.369817 Pb\n0.132810 0.464891 0.909362 O\n0.876155 0.528502 0.118877 O\n0.166714 0.818615 0.878326 O\n0.844959 0.139546 0.054833 O\n0.252938 0.834707 0.342923 F\n0.746151 0.218043 0.614631 F\n0.259105 0.506245 0.372496 F\n0.724037 0.517298 0.680757 F\n0.555298 0.766256 0.178603 F\n0.451809 0.221174 0.862224 F\n",
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{
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"created_at": "2022-09-04T14:41:56.908478Z",
"structure_string": "Cs4 Fe4 P8 H12 C4 O40\n1.0\n8.011244 0.000000 -1.469170\n0.000000 10.415407 0.000000\n0.022212 0.000000 11.677513\nCs Fe P H C O\n4 4 8 12 4 40\ndirect\n0.053104 0.826757 0.662912 Cs\n0.553104 0.673243 0.162912 Cs\n0.946896 0.173243 0.337088 Cs\n0.446896 0.326757 0.837088 Cs\n0.043870 0.235012 0.999489 Fe\n0.543870 0.264988 0.499489 Fe\n0.956130 0.764988 0.000511 Fe\n0.456130 0.735012 0.500511 Fe\n0.852862 0.199717 0.720122 P\n0.352862 0.300283 0.220122 P\n0.147138 0.800283 0.279878 P\n0.647138 0.699717 0.779878 P\n0.250328 0.977086 0.956615 P\n0.750328 0.522914 0.456615 P\n0.749672 0.022914 0.043385 P\n0.249672 0.477086 0.543385 P\n0.774133 0.025546 0.791423 H\n0.274133 0.474454 0.291423 H\n0.225867 0.974454 0.208577 H\n0.725867 0.525546 0.708577 H\n0.047657 0.296803 0.638839 H\n0.547657 0.203197 0.138839 H\n0.952343 0.703197 0.361161 H\n0.452343 0.796803 0.861161 H\n0.456724 0.997146 0.106583 H\n0.956724 0.502854 0.606583 H\n0.543276 0.002854 0.893417 H\n0.043276 0.497146 0.393417 H\n0.923181 0.491254 0.029181 C\n0.423181 0.008746 0.529181 C\n0.076819 0.508746 0.970819 C\n0.576819 0.991254 0.470819 C\n0.900795 0.255336 0.841933 O\n0.400795 0.244664 0.341933 O\n0.099205 0.744664 0.158067 O\n0.599205 0.755336 0.658067 O\n0.691420 0.261680 0.657477 O\n0.191420 0.238320 0.157477 O\n0.308580 0.738320 0.342523 O\n0.808580 0.761680 0.842523 O\n0.831306 0.047979 0.725602 O\n0.331306 0.452021 0.225602 O\n0.168694 0.952021 0.274398 O\n0.668694 0.547979 0.774398 O\n0.996930 0.208529 0.646219 O\n0.496930 0.291471 0.146219 O\n0.003070 0.791471 0.353781 O\n0.503070 0.708529 0.853781 O\n0.093616 0.893158 0.938647 O\n0.593616 0.606842 0.438647 O\n0.906384 0.106842 0.061353 O\n0.406384 0.393158 0.561353 O\n0.207063 0.120820 0.939767 O\n0.707063 0.379180 0.439767 O\n0.792937 0.879180 0.060233 O\n0.292937 0.620820 0.560233 O\n0.372008 0.936786 0.876014 O\n0.872008 0.563214 0.376014 O\n0.627992 0.063214 0.123986 O\n0.127992 0.436786 0.623986 O\n0.340417 0.954181 0.089758 O\n0.840417 0.545819 0.589758 O\n0.659583 0.045819 0.910242 O\n0.159583 0.454181 0.410242 O\n0.889007 0.378374 0.056344 O\n0.389007 0.121626 0.556344 O\n0.110993 0.621626 0.943656 O\n0.610993 0.878374 0.443656 O\n0.156922 0.407404 0.955022 O\n0.656922 0.092596 0.455022 O\n0.843078 0.592596 0.044978 O\n0.343078 0.907404 0.544978 O\n",
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"formula_full": "Cs4 Fe4 P8 H12 C4 O40",
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{
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"structure_string": "Cd2 C2 S2 Br4 N6 O2\n1.0\n8.667767 5.035238 0.000000\n-8.667767 5.035238 0.000000\n0.000000 4.844831 5.269989\nCd C S Br N O\n2 2 2 4 6 2\ndirect\n0.335661 0.960447 0.446403 Cd\n0.960447 0.335661 0.946403 Cd\n0.852269 0.220808 0.584686 C\n0.220808 0.852269 0.084686 C\n0.757671 0.099696 0.490826 S\n0.099696 0.757671 0.990826 S\n0.335027 0.675177 0.589369 Br\n0.675177 0.335027 0.089369 Br\n0.085234 0.016083 0.544020 Br\n0.016083 0.085234 0.044020 Br\n0.916825 0.300986 0.661494 N\n0.300986 0.916825 0.161494 N\n0.606593 0.449024 0.581881 N\n0.449024 0.606593 0.081881 N\n0.502957 0.323298 0.594424 N\n0.323298 0.502957 0.094424 N\n0.817912 0.896931 0.508497 O\n0.896931 0.817912 0.008497 O\n",
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"formula_full": "Cd2 C2 S2 Br4 N6 O2",
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{
"id": "mp-1181350",
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"structure_string": "K4 Co2 C8 S8 N8 O6\n1.0\n12.526129 0.000037 -0.009038\n0.000084 6.657531 0.000522\n-0.015626 0.001276 11.617926\nK Co C S N O\n4 2 8 8 8 6\ndirect\n0.202044 0.338282 0.644452 K\n0.797931 0.338274 0.355582 K\n0.701301 0.662369 0.855247 K\n0.298694 0.662294 0.144695 K\n0.500002 0.035344 0.499987 Co\n0.000001 0.964519 0.000017 Co\n0.370869 0.950629 0.676698 C\n0.629127 0.950612 0.323278 C\n0.870823 0.048950 0.823021 C\n0.129167 0.048966 0.177005 C\n0.192489 0.527065 0.900899 C\n0.807521 0.527042 0.099109 C\n0.692474 0.473140 0.599233 C\n0.307518 0.473184 0.400759 C\n0.378362 0.803931 0.784586 S\n0.621612 0.803949 0.215412 S\n0.878592 0.195495 0.715126 S\n0.121385 0.195501 0.284873 S\n0.282893 0.353404 0.914608 S\n0.717095 0.353431 0.085404 S\n0.782833 0.646837 0.585559 S\n0.217129 0.646837 0.414430 S\n0.364644 0.058139 0.593016 N\n0.635363 0.058101 0.406949 N\n0.864434 0.941616 0.906715 N\n0.135568 0.941633 0.093339 N\n0.133932 0.664496 0.887172 N\n0.866088 0.664434 0.112851 N\n0.634092 0.335674 0.613053 N\n0.365899 0.335744 0.386924 N\n0.056661 0.786391 0.873855 O\n0.943385 0.786278 0.126150 O\n0.556824 0.213715 0.626211 O\n0.443216 0.213860 0.373806 O\n0.500011 0.788899 0.500031 O\n0.000021 0.210966 0.999948 O\n",
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"formula_full": "K4 Co2 C8 S8 N8 O6",
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{
"id": "mp-1223564",
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"structure_string": "K1 Mg3 Al1 Si3 H2 O12\n1.0\n5.361467 0.000000 0.000000\n2.680143 4.646144 0.000000\n1.001699 1.730228 10.388615\nK Mg Al Si H O\n1 3 1 3 2 12\ndirect\n0.999006 0.995292 0.978642 K\n0.336984 0.827681 0.506271 Mg\n0.666104 0.160233 0.505263 Mg\n0.997804 0.504178 0.505679 Mg\n0.665827 0.734566 0.768301 Al\n0.333556 0.398900 0.772619 Si\n0.331680 0.267489 0.234597 Si\n0.664528 0.599631 0.234825 Si\n0.999382 0.097734 0.690909 H\n0.012002 0.902881 0.305046 H\n0.664565 0.796347 0.599809 O\n0.335062 0.456960 0.612323 O\n0.331344 0.213013 0.389553 O\n0.664372 0.539528 0.389766 O\n0.012653 0.467427 0.827461 O\n0.997935 0.466916 0.175720 O\n0.564750 0.058119 0.828510 O\n0.421154 0.610372 0.828345 O\n0.486829 0.955404 0.176066 O\n0.508931 0.445382 0.174380 O\n0.000050 0.132882 0.597923 O\n0.005482 0.869064 0.397993 O\n",
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"formula_full": "K1 Mg3 Al1 Si3 H2 O12",
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{
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"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
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],
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]
}