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{
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"results": [
{
"id": "mp-1219693",
"created_at": "2022-09-04T14:48:18.760610Z",
"structure_string": "Sb4 H6 C6 S2 Cl12 O10 F6\n1.0\n7.094945 0.000000 0.000000\n-2.639896 9.624386 0.000000\n-0.011129 -0.099928 14.432436\nSb H C S Cl O F\n4 6 6 2 12 10 6\ndirect\n0.657596 0.272851 0.863116 Sb\n0.341353 0.726922 0.363251 Sb\n0.342404 0.727149 0.136884 Sb\n0.658647 0.273078 0.636749 Sb\n0.301771 0.571005 0.751442 H\n0.698229 0.428995 0.248558 H\n0.072218 0.585026 0.693467 H\n0.927782 0.414974 0.306533 H\n0.858096 0.664750 0.195785 H\n0.141904 0.335250 0.804215 H\n0.915304 0.921250 0.749909 C\n0.084696 0.078750 0.250091 C\n0.148272 0.524851 0.734923 C\n0.851728 0.475149 0.265077 C\n0.064310 0.397299 0.765084 C\n0.935690 0.602701 0.234916 C\n0.678468 0.973442 0.749632 S\n0.321532 0.026558 0.250368 S\n0.643095 0.502750 0.884716 Cl\n0.356265 0.497556 0.384535 Cl\n0.356905 0.497250 0.115284 Cl\n0.643735 0.502444 0.615465 Cl\n0.396162 0.167586 0.958718 Cl\n0.602470 0.833237 0.459517 Cl\n0.603838 0.832414 0.041282 Cl\n0.397530 0.166763 0.540483 Cl\n0.907258 0.283259 0.971273 Cl\n0.089079 0.717028 0.469312 Cl\n0.092742 0.716741 0.028727 Cl\n0.910921 0.282972 0.530688 Cl\n0.495611 0.236572 0.749381 O\n0.504389 0.763428 0.250619 O\n0.867100 0.329477 0.752152 O\n0.132900 0.670523 0.247848 O\n0.695645 0.059774 0.835875 O\n0.303890 0.941109 0.336145 O\n0.304355 0.940226 0.164125 O\n0.696110 0.058891 0.663855 O\n0.524134 0.847305 0.749571 O\n0.475866 0.152695 0.250429 O\n0.921696 0.845110 0.825962 F\n0.077569 0.155893 0.326433 F\n0.078304 0.154890 0.174038 F\n0.922431 0.844107 0.673567 F\n0.068558 0.034404 0.750162 F\n0.931442 0.965596 0.249838 F\n",
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"elements": [
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"C",
"S",
"Cl",
"O",
"F"
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"density": 2.238798796320685,
"density_atomic": 0.04667626808181796,
"volume": 985.5115220301558,
"volume_molar": 12.901932839711822,
"formula_full": "Sb4 H6 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H3C3SCl6O5F3",
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"energy": -239.28860763,
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"updated_at": "2021-11-28T01:38:55.629000Z",
"spacegroup": 2
},
{
"id": "mp-720410",
"created_at": "2022-09-04T14:48:23.350874Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n7.144030 0.000000 0.000000\n-1.655677 10.404315 0.000000\n-0.142210 -0.554322 12.324510\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.221469 0.340097 0.095135 K\n0.778531 0.659903 0.904865 K\n0.728671 0.450454 0.351211 K\n0.271329 0.549546 0.648789 K\n0.611023 0.977687 0.109214 Na\n0.388977 0.022313 0.890786 Na\n0.089763 0.880319 0.407016 Ca\n0.910237 0.119681 0.592984 Ca\n0.590209 0.874168 0.419990 Ca\n0.409791 0.125832 0.580010 Ca\n0.102299 0.987185 0.100127 Ti\n0.897701 0.012815 0.899873 Ti\n0.126232 0.869304 0.692465 Si\n0.873768 0.130696 0.307535 Si\n0.574981 0.871292 0.701259 Si\n0.425019 0.128708 0.298741 Si\n0.804046 0.685145 0.586129 Si\n0.195954 0.314855 0.413871 Si\n0.003728 0.316163 0.817035 Si\n0.996272 0.683837 0.182965 Si\n0.431838 0.310006 0.812103 Si\n0.568162 0.689994 0.187897 Si\n0.734031 0.397670 0.649622 Si\n0.265969 0.602330 0.350378 Si\n0.719857 0.275538 0.988681 Si\n0.280143 0.724462 0.011319 Si\n0.300036 0.741024 0.829812 H\n0.699964 0.258976 0.170188 H\n0.003485 0.724581 0.658231 O\n0.996515 0.275419 0.341769 O\n0.051045 0.920987 0.806581 O\n0.948955 0.079013 0.193419 O\n0.128229 0.965187 0.593660 O\n0.871771 0.034813 0.406340 O\n0.341053 0.833718 0.719697 O\n0.658947 0.166282 0.280303 O\n0.665981 0.918053 0.819452 O\n0.334019 0.081947 0.180548 O\n0.618102 0.969479 0.604028 O\n0.381898 0.030521 0.395972 O\n0.632062 0.728155 0.662313 O\n0.367938 0.271845 0.337687 O\n0.814520 0.744206 0.468547 O\n0.185480 0.255794 0.531453 O\n0.761535 0.526270 0.575639 O\n0.238465 0.473730 0.424361 O\n0.931882 0.408038 0.723612 O\n0.068118 0.591962 0.276388 O\n0.911194 0.356390 0.933698 O\n0.088806 0.643610 0.066302 O\n0.942020 0.165806 0.784366 O\n0.057980 0.834194 0.215634 O\n0.232134 0.368149 0.829132 O\n0.767866 0.631851 0.170868 O\n0.409057 0.168279 0.760365 O\n0.590943 0.831721 0.239635 O\n0.532929 0.327083 0.935041 O\n0.467071 0.672917 0.064959 O\n0.560308 0.416899 0.734585 O\n0.439692 0.583101 0.265415 O\n0.696394 0.269099 0.573657 O\n0.303606 0.730901 0.426343 O\n0.727425 0.326690 0.116772 O\n0.272575 0.673310 0.883228 O\n0.711754 0.121847 0.971385 O\n0.288246 0.878153 0.028615 O\n0.117990 0.097952 0.986488 O\n0.882010 0.902048 0.013512 O\n",
"nsites": 68,
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"elements": [
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"Ca",
"Ti",
"Si",
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],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.707442201742065,
"density_atomic": 0.0742305176554341,
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"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
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"energy": -524.99693426,
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"updated_at": "2021-11-28T01:39:16.058000Z",
"spacegroup": 2
},
{
"id": "mp-1201707",
"created_at": "2022-09-04T14:47:27.652521Z",
"structure_string": "Fe12 P12 H48 C8 N8 O52 F8\n1.0\n10.459813 0.000000 0.000000\n0.000000 8.956022 0.000000\n0.000000 7.902702 17.210541\nFe P H C N O F\n12 12 48 8 8 52 8\ndirect\n0.684062 0.429043 0.800829 Fe\n0.815938 0.429043 0.300829 Fe\n0.315938 0.570957 0.199171 Fe\n0.184062 0.570957 0.699171 Fe\n0.846962 0.802254 0.768666 Fe\n0.653038 0.802254 0.268666 Fe\n0.153038 0.197746 0.231334 Fe\n0.346962 0.197746 0.731334 Fe\n0.652087 0.493083 0.596691 Fe\n0.847913 0.493083 0.096691 Fe\n0.347913 0.506917 0.403309 Fe\n0.152087 0.506917 0.903309 Fe\n0.658927 0.134590 0.742552 P\n0.841073 0.134590 0.242552 P\n0.341073 0.865410 0.257448 P\n0.158927 0.865410 0.757448 P\n0.881960 0.625129 0.660780 P\n0.618040 0.625129 0.160780 P\n0.118040 0.374871 0.339220 P\n0.381960 0.374871 0.839220 P\n0.867186 0.466456 0.930045 P\n0.632814 0.466456 0.430045 P\n0.132814 0.533544 0.069955 P\n0.367186 0.533544 0.569955 P\n0.564477 0.097256 0.048025 H\n0.935523 0.097256 0.548025 H\n0.435523 0.902744 0.951975 H\n0.064477 0.902744 0.451975 H\n0.611412 0.284482 0.986598 H\n0.888588 0.284482 0.486598 H\n0.388588 0.715518 0.013402 H\n0.111412 0.715518 0.513402 H\n0.680400 0.196535 0.073418 H\n0.819600 0.196535 0.573418 H\n0.319600 0.803465 0.926582 H\n0.180400 0.803465 0.426582 H\n0.378530 0.821064 0.676470 H\n0.121470 0.821064 0.176470 H\n0.621470 0.178936 0.323530 H\n0.878530 0.178936 0.823530 H\n0.517636 0.720578 0.695080 H\n0.982364 0.720578 0.195080 H\n0.482364 0.279422 0.304920 H\n0.017636 0.279422 0.804920 H\n0.496953 0.882668 0.717458 H\n0.003047 0.882668 0.217458 H\n0.503047 0.117332 0.282542 H\n0.996953 0.117332 0.782542 H\n0.465505 0.607023 0.919843 H\n0.034495 0.607023 0.419843 H\n0.534495 0.392977 0.080157 H\n0.965505 0.392977 0.580157 H\n0.521997 0.809783 0.861106 H\n0.978003 0.809783 0.361106 H\n0.478003 0.190217 0.138894 H\n0.021997 0.190217 0.638894 H\n0.590952 0.695768 0.955006 H\n0.909048 0.695768 0.455006 H\n0.409048 0.304232 0.044994 H\n0.090952 0.304232 0.544994 H\n0.469980 0.063012 0.578396 H\n0.030020 0.063012 0.078396 H\n0.530020 0.936988 0.421604 H\n0.969980 0.936988 0.921604 H\n0.626431 0.978635 0.606884 H\n0.873569 0.978635 0.106884 H\n0.373569 0.021365 0.393116 H\n0.126431 0.021365 0.893116 H\n0.521387 0.888870 0.560947 H\n0.978613 0.888870 0.060947 H\n0.478613 0.111130 0.439053 H\n0.021387 0.111130 0.939053 H\n0.503384 0.720138 0.920472 C\n0.996616 0.720138 0.420472 C\n0.496616 0.279862 0.079528 C\n0.003384 0.279862 0.579528 C\n0.526788 0.950252 0.600022 C\n0.973212 0.950252 0.100022 C\n0.473212 0.049748 0.399978 C\n0.026788 0.049748 0.899978 C\n0.594574 0.209735 0.044622 N\n0.905426 0.209735 0.544622 N\n0.405426 0.790265 0.955378 N\n0.094574 0.790265 0.455378 N\n0.476860 0.835726 0.677141 N\n0.023140 0.835726 0.177141 N\n0.523140 0.164274 0.322859 N\n0.976860 0.164274 0.822859 N\n0.688371 0.200543 0.804819 O\n0.811629 0.200543 0.304819 O\n0.311629 0.799457 0.195181 O\n0.188371 0.799457 0.695181 O\n0.864741 0.789230 0.669868 O\n0.635259 0.789230 0.169868 O\n0.135259 0.210770 0.330132 O\n0.364741 0.210770 0.830132 O\n0.844098 0.478313 0.736832 O\n0.655902 0.478313 0.236832 O\n0.155902 0.521687 0.263168 O\n0.344098 0.521687 0.763168 O\n0.800314 0.462913 0.003407 O\n0.699686 0.462913 0.503407 O\n0.199686 0.537087 0.996593 O\n0.300314 0.537087 0.496593 O\n0.000423 0.382186 0.950639 O\n0.499577 0.382186 0.450639 O\n0.999577 0.617814 0.049361 O\n0.500423 0.617814 0.549361 O\n0.796860 0.631684 0.591928 O\n0.703140 0.631684 0.091928 O\n0.203140 0.368316 0.408072 O\n0.296860 0.368316 0.908072 O\n0.693481 0.263493 0.659591 O\n0.806519 0.263493 0.159591 O\n0.306519 0.736507 0.340409 O\n0.193481 0.736507 0.840409 O\n0.781243 0.369707 0.897410 O\n0.718757 0.369707 0.397410 O\n0.218757 0.630293 0.102590 O\n0.281243 0.630293 0.602590 O\n0.891748 0.646974 0.871048 O\n0.608252 0.646974 0.371048 O\n0.108252 0.353026 0.128952 O\n0.391748 0.353026 0.628952 O\n0.517419 0.080026 0.745364 O\n0.982581 0.080026 0.245364 O\n0.482581 0.919974 0.254636 O\n0.017419 0.919974 0.754636 O\n0.021947 0.607288 0.639660 O\n0.478053 0.607288 0.139660 O\n0.978053 0.392712 0.360340 O\n0.521947 0.392712 0.860340 O\n0.746791 0.985165 0.760067 O\n0.753209 0.985165 0.260067 O\n0.253209 0.014835 0.239933 O\n0.246791 0.014835 0.739933 O\n0.643472 0.981834 0.973439 O\n0.856528 0.981834 0.473439 O\n0.356528 0.018166 0.026561 O\n0.143472 0.018166 0.526561 O\n0.682320 0.667954 0.783640 F\n0.817680 0.667954 0.283640 F\n0.317680 0.332046 0.216360 F\n0.182320 0.332046 0.716360 F\n0.591503 0.509756 0.697173 F\n0.908497 0.509756 0.197173 F\n0.408497 0.490244 0.302827 F\n0.091503 0.490244 0.802827 F\n",
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"formula_full": "Fe12 P12 H48 C8 N8 O52 F8",
"formula_reduced": "Fe3P3H12C2N2O13F2",
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"spacegroup": 14
},
{
"id": "mp-643643",
"created_at": "2022-09-04T14:46:58.995997Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n4.820108 0.000000 0.000000\n0.000000 5.917678 0.000000\n0.000000 0.000000 20.418475\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.250000 0.761826 0.082592 Ba\n0.250000 0.261826 0.417408 Ba\n0.750000 0.238174 0.917408 Ba\n0.750000 0.738174 0.582592 Ba\n0.087654 0.888449 0.243255 H\n0.412346 0.388449 0.256745 H\n0.587654 0.111551 0.756745 H\n0.912346 0.611551 0.743255 H\n0.912346 0.111551 0.756745 H\n0.587654 0.611551 0.743255 H\n0.412346 0.888449 0.243255 H\n0.087654 0.388449 0.256745 H\n0.750000 0.194643 0.144388 C\n0.750000 0.694643 0.355612 C\n0.250000 0.805357 0.855612 C\n0.250000 0.305357 0.644388 C\n0.750000 0.458387 0.168838 S\n0.750000 0.958387 0.331162 S\n0.250000 0.541613 0.831162 S\n0.250000 0.041613 0.668838 S\n0.750000 0.003318 0.127513 N\n0.750000 0.503318 0.372487 N\n0.250000 0.996682 0.872487 N\n0.250000 0.496682 0.627513 N\n0.250000 0.262087 0.021084 Cl\n0.250000 0.762087 0.478916 Cl\n0.750000 0.737913 0.978916 Cl\n0.750000 0.237913 0.521084 Cl\n0.250000 0.853610 0.215960 O\n0.250000 0.353610 0.284040 O\n0.750000 0.146390 0.784040 O\n0.750000 0.646390 0.715960 O\n",
"nsites": 32,
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"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
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},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
"nsites": 30,
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],
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"density": 3.4650177952660113,
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"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
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"elements": [
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],
"chemical_system": "Ca-F-K-Li-O-Si-Ti",
"density": 2.805824558306482,
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"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
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"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
},
{
"id": "mp-542554",
"created_at": "2022-09-04T14:46:27.660603Z",
"structure_string": "Cu6 As8 H36 C16 I6 N4 O8\n1.0\n9.408170 6.291103 0.000000\n-9.408170 6.291103 0.000000\n0.000000 2.934925 10.868182\nCu As H C I N O\n6 8 36 16 6 4 8\ndirect\n0.873850 0.126150 0.750000 Cu\n0.126150 0.873850 0.250000 Cu\n0.146371 0.456563 0.745700 Cu\n0.543437 0.853629 0.754300 Cu\n0.853629 0.543437 0.254300 Cu\n0.456563 0.146371 0.245700 Cu\n0.881476 0.259809 0.562197 As\n0.740191 0.118524 0.937803 As\n0.118524 0.740191 0.437803 As\n0.259809 0.881476 0.062197 As\n0.170965 0.482378 0.529541 As\n0.517622 0.829035 0.970459 As\n0.829035 0.517622 0.470459 As\n0.482378 0.170965 0.029541 As\n0.868032 0.120721 0.403920 H\n0.879279 0.131968 0.096080 H\n0.131968 0.879279 0.596080 H\n0.120721 0.868032 0.903920 H\n0.713335 0.128778 0.453242 H\n0.871222 0.286665 0.046758 H\n0.286665 0.871222 0.546758 H\n0.128778 0.713335 0.953242 H\n0.843968 0.265581 0.345785 H\n0.734419 0.156032 0.154215 H\n0.156032 0.734419 0.654215 H\n0.265581 0.843968 0.845785 H\n0.402537 0.501044 0.465964 H\n0.498956 0.597463 0.034036 H\n0.597463 0.498956 0.534036 H\n0.501044 0.402537 0.965964 H\n0.284769 0.345499 0.453879 H\n0.654501 0.715231 0.046121 H\n0.715231 0.654501 0.546121 H\n0.345499 0.284769 0.953879 H\n0.323093 0.489215 0.337764 H\n0.510785 0.676907 0.162236 H\n0.676907 0.510785 0.662236 H\n0.489215 0.323093 0.837764 H\n0.843110 0.665203 0.829446 H\n0.334797 0.156890 0.670554 H\n0.156890 0.334797 0.170554 H\n0.665203 0.843110 0.329446 H\n0.730653 0.496697 0.883176 H\n0.503303 0.269347 0.616824 H\n0.269347 0.503303 0.116824 H\n0.496697 0.730653 0.383176 H\n0.816343 0.583459 0.986550 H\n0.416541 0.183657 0.513450 H\n0.183657 0.416541 0.013450 H\n0.583459 0.816343 0.486550 H\n0.819631 0.185079 0.424888 C\n0.814921 0.180369 0.075112 C\n0.180369 0.814921 0.575112 C\n0.185079 0.819631 0.924888 C\n0.311809 0.451349 0.435830 C\n0.548651 0.688191 0.064170 C\n0.688191 0.548651 0.564170 C\n0.451349 0.311809 0.935830 C\n0.927684 0.530590 0.856409 C\n0.469410 0.072316 0.643591 C\n0.072316 0.469410 0.143591 C\n0.530590 0.927684 0.356409 C\n0.824073 0.571644 0.890713 C\n0.428356 0.175927 0.609287 C\n0.175927 0.428356 0.109287 C\n0.571644 0.824073 0.390713 C\n0.394733 0.605267 0.750000 I\n0.605267 0.394733 0.250000 I\n0.106240 0.207851 0.802915 I\n0.792149 0.893760 0.697085 I\n0.893760 0.792149 0.197085 I\n0.207851 0.106240 0.302915 I\n0.012058 0.498361 0.828090 N\n0.501639 0.987942 0.671910 N\n0.987942 0.501639 0.171910 N\n0.498361 0.012058 0.328090 N\n0.793725 0.364420 0.578696 O\n0.635580 0.206275 0.921304 O\n0.206275 0.635580 0.421304 O\n0.364420 0.793725 0.078696 O\n0.040027 0.373939 0.465914 O\n0.626061 0.959973 0.034086 O\n0.959973 0.626061 0.534086 O\n0.373939 0.040027 0.965914 O\n",
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"elements": [
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],
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"formula_full": "Cu6 As8 H36 C16 I6 N4 O8",
"formula_reduced": "Cu3As4H18C8I3(NO2)2",
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"updated_at": "2021-11-28T01:37:35.967000Z",
"spacegroup": 15
},
{
"id": "mp-1197039",
"created_at": "2022-09-04T14:45:24.875675Z",
"structure_string": "K4 P8 Pt2 C2 S2 N2 O22\n1.0\n1.886248 -10.110259 5.328483\n-7.272637 -0.579862 3.062097\n-0.698956 0.507044 -10.953402\nK P Pt C S N O\n4 8 2 2 2 2 22\ndirect\n0.284670 0.750303 0.583583 K\n0.715330 0.249697 0.416417 K\n0.169369 0.474528 0.811048 K\n0.830631 0.525472 0.188952 K\n0.156980 0.450038 0.210335 P\n0.843020 0.549962 0.789665 P\n0.945879 0.261355 0.908803 P\n0.054121 0.738645 0.091197 P\n0.855748 0.032511 0.163363 P\n0.144252 0.967489 0.836637 P\n0.587622 0.959228 0.865535 P\n0.412378 0.040772 0.134465 P\n0.055797 0.037313 0.163989 Pt\n0.944203 0.962687 0.836011 Pt\n0.243416 0.272283 0.523516 C\n0.756584 0.727717 0.476484 C\n0.227188 0.060654 0.418270 S\n0.772812 0.939346 0.581730 S\n0.257370 0.421029 0.603145 N\n0.742630 0.578971 0.396855 N\n0.100669 0.354200 0.031648 O\n0.899331 0.645800 0.968352 O\n0.086726 0.336934 0.246934 O\n0.913274 0.663066 0.753066 O\n0.304394 0.493652 0.300631 O\n0.695606 0.506348 0.699369 O\n0.845990 0.312819 0.958168 O\n0.154010 0.687181 0.041832 O\n0.917616 0.356819 0.783936 O\n0.082384 0.643181 0.216064 O\n0.738970 0.025096 0.981420 O\n0.261030 0.974904 0.018580 O\n0.829161 0.867495 0.185196 O\n0.170839 0.132505 0.814804 O\n0.852451 0.216519 0.258666 O\n0.147549 0.783482 0.741334 O\n0.524889 0.815064 0.876292 O\n0.475111 0.184936 0.123708 O\n0.522007 0.047998 0.750878 O\n0.477993 0.952002 0.249122 O\n0.473327 0.422395 0.961120 O\n0.526673 0.577605 0.038880 O\n",
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"updated_at": "2021-11-28T01:36:54.437000Z",
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}
]
}