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{
"id": "mp-1196314",
"created_at": "2022-09-04T14:41:05.810012Z",
"structure_string": "Cu2 H48 C18 S6 I2 N12\n1.0\n8.230026 0.000000 0.000000\n1.269376 10.518642 0.000000\n2.189665 4.405824 12.262728\nCu H C S I N\n2 48 18 6 2 12\ndirect\n0.841505 0.603225 0.461449 Cu\n0.158495 0.396775 0.538551 Cu\n0.991240 0.388890 0.734357 H\n0.008760 0.611110 0.265643 H\n0.925662 0.685508 0.802218 H\n0.074338 0.314492 0.197782 H\n0.565006 0.690434 0.366465 H\n0.434994 0.309566 0.633535 H\n0.563732 0.985613 0.139222 H\n0.436268 0.014387 0.860778 H\n0.715527 0.828082 0.506770 H\n0.284473 0.171918 0.493230 H\n0.497819 0.764010 0.767661 H\n0.502181 0.235990 0.232339 H\n0.790187 0.507367 0.887957 H\n0.209813 0.492633 0.112043 H\n0.863219 0.336264 0.909437 H\n0.136781 0.663736 0.090563 H\n0.992812 0.449402 0.924391 H\n0.007188 0.550598 0.075609 H\n0.003010 0.864666 0.583590 H\n0.996990 0.135334 0.416410 H\n0.990197 0.895668 0.709758 H\n0.009803 0.104332 0.290242 H\n0.179867 0.830417 0.653366 H\n0.820133 0.169583 0.346634 H\n0.431072 0.788957 0.165064 H\n0.568928 0.211043 0.834936 H\n0.322396 0.715752 0.298017 H\n0.677604 0.284248 0.701983 H\n0.339391 0.893756 0.242624 H\n0.660609 0.106244 0.757376 H\n0.925790 0.992495 0.121476 H\n0.074210 0.007505 0.878524 H\n0.790434 0.082651 0.023189 H\n0.209566 0.917349 0.976811 H\n0.800966 0.135552 0.136081 H\n0.199034 0.864448 0.863919 H\n0.669713 0.922944 0.690630 H\n0.330287 0.077056 0.309370 H\n0.686132 0.023197 0.550188 H\n0.313868 0.976803 0.449812 H\n0.489453 0.973801 0.623434 H\n0.510547 0.026199 0.376566 H\n0.519642 0.484407 0.830499 H\n0.480358 0.515593 0.169501 H\n0.368791 0.586298 0.885710 H\n0.631209 0.413702 0.114290 H\n0.328168 0.534728 0.777720 H\n0.671832 0.465272 0.222280 H\n0.010161 0.588328 0.691965 C\n0.989839 0.411672 0.308035 C\n0.899495 0.440416 0.876784 C\n0.100505 0.559584 0.123216 C\n0.044570 0.828540 0.664265 C\n0.955430 0.171460 0.335735 C\n0.685402 0.848231 0.258084 C\n0.314598 0.151769 0.741916 C\n0.404081 0.795038 0.247836 C\n0.595919 0.204962 0.752164 C\n0.805226 0.047324 0.109893 C\n0.194774 0.952676 0.890107 C\n0.584154 0.702273 0.638473 C\n0.415846 0.297727 0.361527 C\n0.621532 0.940740 0.613384 C\n0.378468 0.059260 0.386616 C\n0.423427 0.567028 0.810645 C\n0.576573 0.432972 0.189355 C\n0.089119 0.605491 0.558463 S\n0.910881 0.394509 0.441537 S\n0.863322 0.806147 0.320218 S\n0.136678 0.193853 0.679782 S\n0.618007 0.568326 0.592176 S\n0.381993 0.431674 0.407824 S\n0.690904 0.792586 0.935006 I\n0.309096 0.207414 0.064994 I\n0.964085 0.468090 0.762468 N\n0.035915 0.531910 0.237532 N\n0.992232 0.694009 0.727575 N\n0.007768 0.305991 0.272425 N\n0.554394 0.772603 0.297909 N\n0.445606 0.227397 0.702091 N\n0.673511 0.959174 0.170074 N\n0.326489 0.040826 0.829926 N\n0.648562 0.822062 0.580279 N\n0.351438 0.177938 0.419721 N\n0.490144 0.691897 0.734419 N\n0.509856 0.308103 0.265581 N\n",
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"elements": [
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"N"
],
"chemical_system": "C-Cu-H-I-N-S",
"density": 1.5735312885949921,
"density_atomic": 0.08289621387318095,
"volume": 1061.5683863997347,
"volume_molar": 7.264675283255991,
"formula_full": "Cu2 H48 C18 S6 I2 N12",
"formula_reduced": "CuH24C9S3IN6",
"formula_anonymous": "ABC3D6E9F24",
"energy": -487.80738493,
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"spacegroup": 2
},
{
"id": "mp-573080",
"created_at": "2022-09-04T14:39:35.214292Z",
"structure_string": "As12 H36 Rh4 C12 Cl12 O12\n1.0\n9.126630 0.000000 0.000000\n0.000000 9.191889 0.000000\n0.000000 6.688174 15.796975\nAs H Rh C Cl O\n12 36 4 12 12 12\ndirect\n0.359664 0.766990 0.578182 As\n0.282003 0.121709 0.524745 As\n0.717997 0.878291 0.475255 As\n0.217997 0.121709 0.024745 As\n0.859664 0.233010 0.921818 As\n0.140336 0.766990 0.078182 As\n0.416543 0.933326 0.385120 As\n0.782003 0.878291 0.975255 As\n0.583457 0.066674 0.614880 As\n0.916543 0.066674 0.114880 As\n0.083457 0.933326 0.885120 As\n0.640336 0.233010 0.421818 As\n0.219483 0.986899 0.751323 H\n0.213572 0.486334 0.121640 H\n0.713572 0.513666 0.378360 H\n0.786428 0.513666 0.878360 H\n0.272979 0.546935 0.709388 H\n0.284901 0.777541 0.316139 H\n0.612877 0.653596 0.998618 H\n0.784901 0.222459 0.183861 H\n0.899789 0.797798 0.390413 H\n0.554245 0.126624 0.743354 H\n0.100211 0.202202 0.609587 H\n0.215099 0.777541 0.816139 H\n0.727021 0.453065 0.290612 H\n0.387123 0.346404 0.001382 H\n0.486951 0.164053 0.024574 H\n0.867159 0.392959 0.371428 H\n0.715099 0.222459 0.683861 H\n0.632841 0.392959 0.871428 H\n0.280517 0.986899 0.251323 H\n0.227021 0.546935 0.209388 H\n0.013049 0.164053 0.524574 H\n0.054245 0.873376 0.756646 H\n0.945755 0.126624 0.243354 H\n0.887123 0.653596 0.498618 H\n0.772979 0.453065 0.790612 H\n0.286428 0.486334 0.621640 H\n0.112877 0.346404 0.501382 H\n0.600211 0.797798 0.890413 H\n0.367159 0.607041 0.128572 H\n0.513049 0.835947 0.975426 H\n0.780517 0.013101 0.248677 H\n0.986951 0.835947 0.475426 H\n0.399789 0.202202 0.109587 H\n0.132841 0.607041 0.628572 H\n0.445755 0.873376 0.256646 H\n0.719483 0.013101 0.748677 H\n0.605312 0.812357 0.609616 Rh\n0.894688 0.812357 0.109616 Rh\n0.105312 0.187643 0.890384 Rh\n0.394688 0.187643 0.390384 Rh\n0.750894 0.421021 0.357849 C\n0.151566 0.887214 0.790636 C\n0.394799 0.220841 0.042492 C\n0.651566 0.112786 0.709364 C\n0.105201 0.220841 0.542492 C\n0.749106 0.421021 0.857849 C\n0.605201 0.779159 0.957508 C\n0.250894 0.578979 0.142151 C\n0.894799 0.779159 0.457508 C\n0.348434 0.887214 0.290636 C\n0.249106 0.578979 0.642151 C\n0.848434 0.112786 0.209364 C\n0.509037 0.732131 0.751453 Cl\n0.490963 0.267869 0.248547 Cl\n0.144840 0.166047 0.350289 Cl\n0.855160 0.833953 0.649711 Cl\n0.135662 0.452166 0.884625 Cl\n0.364338 0.452166 0.384625 Cl\n0.635662 0.547834 0.615375 Cl\n0.644840 0.833953 0.149711 Cl\n0.864338 0.547834 0.115375 Cl\n0.990963 0.732131 0.251453 Cl\n0.009037 0.267869 0.748547 Cl\n0.355160 0.166047 0.850289 Cl\n0.897776 0.856820 0.894453 O\n0.770983 0.083629 0.421993 O\n0.397776 0.143180 0.605547 O\n0.170792 0.774649 0.972132 O\n0.829208 0.225351 0.027868 O\n0.670792 0.225351 0.527868 O\n0.229017 0.916371 0.578007 O\n0.602224 0.856820 0.394453 O\n0.102224 0.143180 0.105547 O\n0.729017 0.083629 0.921993 O\n0.329208 0.774649 0.472132 O\n0.270983 0.916371 0.078007 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 2.6420348944383076,
"density_atomic": 0.06640389066013827,
"volume": 1325.2235543003462,
"volume_molar": 9.06895770734567,
"formula_full": "As12 H36 Rh4 C12 Cl12 O12",
"formula_reduced": "As3H9RhC3(ClO)3",
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"energy": -460.71251164,
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},
{
"id": "mp-1233847",
"created_at": "2022-09-04T14:41:55.198842Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.228188 0.002285 -1.943012\n-2.472272 8.648729 0.249499\n0.013531 0.418634 8.926068\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.046309 0.330821 0.931691 Mg\n0.251650 0.780338 0.236174 Co\n0.642163 0.576401 0.912656 Co\n0.106989 0.863241 0.538359 Co\n0.471373 0.509362 0.239691 Co\n0.887532 0.127839 0.448934 Co\n0.641629 0.193980 0.692212 Co\n0.333823 0.456676 0.532957 Ag\n0.764772 0.482825 0.522823 Ag\n0.230154 0.159635 0.793503 P\n0.755061 0.833318 0.178425 P\n0.357026 0.141519 0.350527 P\n0.129786 0.629831 0.845449 P\n0.608305 0.829205 0.606772 P\n0.918948 0.414122 0.201657 P\n0.271459 0.081354 0.099221 H\n0.205206 0.881443 0.872940 H\n0.676496 0.904567 0.850946 H\n0.814993 0.103741 0.142742 H\n0.302801 0.532137 0.910889 O\n0.191436 0.780280 0.947195 O\n0.640997 0.951094 0.741425 O\n0.892590 0.276859 0.094623 O\n0.341051 0.294770 0.272642 O\n0.106955 0.670184 0.672617 O\n0.610444 0.673510 0.689904 O\n0.938665 0.354824 0.372376 O\n0.183787 0.084811 0.443059 O\n0.303460 0.023341 0.208757 O\n0.733745 0.807458 0.005624 O\n0.761451 0.009138 0.206377 O\n0.215846 0.171793 0.962820 O\n0.216658 0.991349 0.758649 O\n0.546154 0.739082 0.225159 O\n0.963992 0.793536 0.289420 O\n0.450017 0.272723 0.776108 O\n0.798556 0.893010 0.531619 O\n0.911088 0.518350 0.866461 O\n0.588165 0.140067 0.460684 O\n0.136053 0.542874 0.203147 O\n0.381361 0.821137 0.483904 O\n0.713892 0.482374 0.135645 O\n0.027158 0.218831 0.688525 O\n",
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{
"id": "mp-1228542",
"created_at": "2022-09-04T14:39:25.161522Z",
"structure_string": "Ba2 Sr3 Ca1 Mg2 Si4 O16\n1.0\n5.544910 0.000000 0.000000\n0.000000 7.046457 0.000000\n0.000000 0.000424 9.600479\nBa Sr Ca Mg Si O\n2 3 1 2 4 16\ndirect\n0.500000 0.500253 0.000378 Ba\n0.000000 0.500725 0.499612 Ba\n0.000000 0.837560 0.833250 Sr\n0.000000 0.161547 0.167429 Sr\n0.500000 0.162043 0.665907 Sr\n0.500000 0.831252 0.333464 Ca\n0.500000 0.999922 0.001324 Mg\n0.000000 0.999772 0.498726 Mg\n0.500000 0.272698 0.333318 Si\n0.000000 0.270515 0.833376 Si\n0.000000 0.729062 0.168203 Si\n0.500000 0.729187 0.665091 Si\n0.736973 0.177763 0.412153 O\n0.237551 0.176757 0.912745 O\n0.263027 0.177763 0.412153 O\n0.762449 0.176757 0.912745 O\n0.500000 0.177915 0.175388 O\n0.000000 0.176679 0.674842 O\n0.760722 0.822934 0.090223 O\n0.263694 0.822818 0.584591 O\n0.239278 0.822934 0.090223 O\n0.736306 0.822818 0.584591 O\n0.000000 0.822787 0.326262 O\n0.500000 0.822894 0.824042 O\n0.500000 0.504496 0.333350 O\n0.000000 0.499499 0.833357 O\n0.000000 0.500256 0.166845 O\n0.500000 0.500390 0.666412 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Ba2 Sr3 Ca1 Mg2 Si4 O16",
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{
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"structure_string": "K1 Ca12 Si4 S2 O26 F1\n1.0\n14.037313 -3.623649 0.000000\n14.037313 3.623649 0.000000\n13.101890 0.000000 6.206246\nK Ca Si S O F\n1 12 4 2 26 1\ndirect\n0.000000 0.000000 0.000000 K\n0.083123 0.555780 0.555780 Ca\n0.224895 0.688444 0.688444 Ca\n0.555780 0.555780 0.083123 Ca\n0.688444 0.224895 0.688444 Ca\n0.311556 0.775105 0.311556 Ca\n0.444220 0.916877 0.444220 Ca\n0.555780 0.083123 0.555780 Ca\n0.444220 0.444220 0.916877 Ca\n0.775105 0.311556 0.311556 Ca\n0.688444 0.688444 0.224895 Ca\n0.311556 0.311556 0.775105 Ca\n0.916877 0.444220 0.444220 Ca\n0.795290 0.795290 0.795290 Si\n0.082929 0.082929 0.082929 Si\n0.917071 0.917071 0.917071 Si\n0.204710 0.204710 0.204710 Si\n0.676430 0.676430 0.676430 S\n0.323570 0.323570 0.323570 S\n0.876847 0.876847 0.876847 O\n0.800316 0.800316 0.465498 O\n0.318401 0.318401 0.941251 O\n0.568378 0.568378 0.568378 O\n0.199684 0.534502 0.199684 O\n0.199684 0.199684 0.534502 O\n0.199350 0.820002 0.199350 O\n0.318401 0.941251 0.318401 O\n0.534502 0.199684 0.199684 O\n0.058749 0.681599 0.681599 O\n0.820002 0.199350 0.199350 O\n0.800316 0.465498 0.800316 O\n0.179998 0.800650 0.800650 O\n0.199350 0.199350 0.820002 O\n0.431622 0.431622 0.431622 O\n0.941251 0.318401 0.318401 O\n0.359736 0.359736 0.359736 O\n0.755013 0.755013 0.755013 O\n0.465498 0.800316 0.800316 O\n0.800650 0.800650 0.179998 O\n0.800650 0.179998 0.800650 O\n0.123153 0.123153 0.123153 O\n0.640264 0.640264 0.640264 O\n0.681599 0.681599 0.058749 O\n0.244987 0.244987 0.244987 O\n0.681599 0.058749 0.681599 O\n0.500000 0.500000 0.500000 F\n",
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"formula_full": "K1 Ca12 Si4 S2 O26 F1",
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{
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{
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{
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{
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},
{
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{
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}
]
}