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{
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"structure_string": "K2 Au2 C4 N4 Cl4 O2\n1.0\n0.123139 0.000000 -6.293451\n0.000000 -8.129499 0.000000\n-8.488124 4.064749 1.930971\nK Au C N Cl O\n2 2 4 4 4 2\ndirect\n0.250000 0.323636 0.000000 K\n0.750000 0.676364 0.000000 K\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.808863 0.478727 0.295744 C\n0.691137 0.182983 0.704256 C\n0.191137 0.521273 0.704256 C\n0.308863 0.817017 0.295744 C\n0.694333 0.469300 0.178534 N\n0.805667 0.290766 0.821466 N\n0.305667 0.530700 0.821466 N\n0.194333 0.709234 0.178534 N\n0.240245 0.326880 0.358381 Cl\n0.259755 0.968499 0.641619 Cl\n0.759755 0.673120 0.641619 Cl\n0.740245 0.031501 0.358381 Cl\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-734296",
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"structure_string": "K5 Au5 C10 I2 N10 O2\n1.0\n12.293123 0.000000 0.000000\n-0.614997 7.359918 0.000000\n-1.446975 -3.800742 8.926702\nK Au C I N O\n5 5 10 2 10 2\ndirect\n0.500000 0.000000 0.000000 K\n0.589602 0.662720 0.985888 K\n0.410398 0.337280 0.014112 K\n0.454978 0.806997 0.453392 K\n0.545022 0.193003 0.546608 K\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.020157 0.751192 0.737503 Au\n0.979843 0.248808 0.262497 Au\n0.212649 0.992923 0.160340 C\n0.787351 0.007077 0.839660 C\n0.793220 0.914571 0.351001 C\n0.206780 0.085429 0.648999 C\n0.230411 0.545759 0.123947 C\n0.769589 0.454241 0.876053 C\n0.805850 0.720529 0.697743 C\n0.194150 0.279471 0.302257 C\n0.233152 0.774906 0.770906 C\n0.766848 0.225094 0.229094 C\n0.994172 0.647334 0.282746 I\n0.005828 0.352666 0.717254 I\n0.338567 0.989514 0.253290 N\n0.661433 0.010486 0.746710 N\n0.671181 0.863154 0.262263 N\n0.328819 0.136846 0.737737 N\n0.344736 0.611026 0.122416 N\n0.655264 0.388974 0.877584 N\n0.678995 0.705050 0.673359 N\n0.321005 0.294950 0.326641 N\n0.356903 0.784009 0.780652 N\n0.643097 0.215991 0.219348 N\n0.662135 0.489266 0.730219 O\n0.337865 0.510734 0.269781 O\n",
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"formula_full": "K5 Au5 C10 I2 N10 O2",
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"spacegroup": 2
},
{
"id": "mp-1223621",
"created_at": "2022-09-04T14:43:20.452879Z",
"structure_string": "K1 Al1 Si3 Ni3 H2 O12\n1.0\n-5.330736 0.000000 0.000000\n2.662265 4.624728 0.000000\n-0.877085 -1.545444 -10.382445\nK Al Si Ni H O\n1 1 3 3 2 12\ndirect\n0.999808 0.008088 0.024338 K\n0.666182 0.409867 0.231196 Al\n0.333847 0.742179 0.225963 Si\n0.332194 0.588248 0.765243 Si\n0.665873 0.253012 0.765157 Si\n0.336833 0.165077 0.496149 Ni\n0.663749 0.827371 0.495957 Ni\n0.999248 0.503256 0.496034 Ni\n0.000156 0.107729 0.310689 H\n0.005562 0.899275 0.693432 H\n0.999406 0.136259 0.404398 O\n0.003311 0.869563 0.599720 O\n0.664175 0.464437 0.400351 O\n0.334589 0.795362 0.386670 O\n0.330927 0.538820 0.609818 O\n0.665887 0.199270 0.609758 O\n0.570675 0.639898 0.170637 O\n0.417025 0.043988 0.170769 O\n0.473823 0.414673 0.822973 O\n0.525014 0.940617 0.824966 O\n0.012762 0.487025 0.171384 O\n0.998957 0.465985 0.824400 O\n",
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"formula_full": "K1 Al1 Si3 Ni3 H2 O12",
"formula_reduced": "KAlSi3Ni3(HO6)2",
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"energy": -158.25982044999998,
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},
{
"id": "mp-698033",
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"structure_string": "K2 Al4 P4 H16 O24 F2\n1.0\n5.628874 0.000000 0.000000\n0.000000 9.436864 0.000000\n0.000000 0.000000 9.794082\nK Al P H O F\n2 4 4 16 24 2\ndirect\n0.920697 0.500000 0.500000 K\n0.920697 0.000000 0.000000 K\n0.963285 0.360188 0.111391 Al\n0.963285 0.639812 0.888609 Al\n0.963285 0.139812 0.611391 Al\n0.963285 0.860188 0.388609 Al\n0.713691 0.352095 0.825448 P\n0.713691 0.647905 0.174552 P\n0.713691 0.147905 0.325448 P\n0.713691 0.852095 0.674552 P\n0.295089 0.513522 0.226307 H\n0.295089 0.486478 0.773693 H\n0.295089 0.986478 0.726307 H\n0.295089 0.013522 0.273693 H\n0.319499 0.349808 0.273726 H\n0.319499 0.650192 0.726274 H\n0.319499 0.150192 0.773726 H\n0.319499 0.849808 0.226274 H\n0.322630 0.272691 0.962859 H\n0.322630 0.727309 0.037141 H\n0.322630 0.227309 0.462859 H\n0.322630 0.772691 0.537141 H\n0.350522 0.215873 0.118480 H\n0.350522 0.784127 0.881520 H\n0.350522 0.284127 0.618480 H\n0.350522 0.715873 0.381520 H\n0.882564 0.289888 0.716908 O\n0.882564 0.710112 0.283092 O\n0.882564 0.210112 0.216908 O\n0.882564 0.789888 0.783092 O\n0.779303 0.292387 0.967964 O\n0.779303 0.707613 0.032036 O\n0.779303 0.207613 0.467964 O\n0.779303 0.792387 0.532036 O\n0.741016 0.515220 0.820073 O\n0.741016 0.484780 0.179927 O\n0.741016 0.984780 0.320073 O\n0.741016 0.015220 0.679927 O\n0.203026 0.426466 0.250484 O\n0.203026 0.573534 0.749516 O\n0.203026 0.073534 0.750484 O\n0.203026 0.926466 0.249516 O\n0.234993 0.236126 0.044233 O\n0.234993 0.763874 0.955767 O\n0.234993 0.263874 0.544233 O\n0.234993 0.736126 0.455767 O\n0.449893 0.314756 0.794825 O\n0.449893 0.685244 0.205175 O\n0.449893 0.185244 0.294825 O\n0.449893 0.814756 0.705175 O\n0.096280 0.500000 0.000000 F\n0.096280 0.000000 0.500000 F\n",
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"elements": [
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],
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"volume": 520.2510426699756,
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"formula_full": "K2 Al4 P4 H16 O24 F2",
"formula_reduced": "KAl2P2H8O12F",
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"spacegroup": 32
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{
"id": "mp-720723",
"created_at": "2022-09-04T14:39:43.247354Z",
"structure_string": "K2 Al4 Ni2 P6 H8 O28\n1.0\n5.104135 6.593688 0.000000\n-5.104135 6.593688 0.000000\n0.000000 2.706768 8.346091\nK Al Ni P H O\n2 4 2 6 8 28\ndirect\n0.134775 0.865225 0.250000 K\n0.865225 0.134775 0.750000 K\n0.594941 0.749361 0.926841 Al\n0.250639 0.405059 0.573159 Al\n0.405059 0.250639 0.073159 Al\n0.749361 0.594941 0.426841 Al\n0.226093 0.773907 0.750000 Ni\n0.773907 0.226093 0.250000 Ni\n0.331955 0.081730 0.826405 P\n0.918270 0.668045 0.673595 P\n0.668045 0.918270 0.173595 P\n0.081730 0.331955 0.326405 P\n0.498098 0.501902 0.750000 P\n0.501902 0.498098 0.250000 P\n0.427152 0.871582 0.458596 H\n0.128418 0.572848 0.041404 H\n0.572848 0.128418 0.541404 H\n0.871582 0.427152 0.958596 H\n0.281344 0.020417 0.520331 H\n0.979583 0.718656 0.979669 H\n0.718656 0.979583 0.479669 H\n0.020417 0.281344 0.020331 H\n0.003194 0.808041 0.679322 O\n0.191959 0.996806 0.820678 O\n0.996806 0.191959 0.320678 O\n0.808041 0.003194 0.179322 O\n0.309323 0.899335 0.516474 O\n0.100665 0.690677 0.983526 O\n0.690677 0.100665 0.483526 O\n0.899335 0.309323 0.016474 O\n0.473196 0.670934 0.806785 O\n0.329066 0.526804 0.693215 O\n0.526804 0.329066 0.193215 O\n0.670934 0.473196 0.306785 O\n0.524406 0.348907 0.887081 O\n0.651093 0.475594 0.612919 O\n0.475594 0.651093 0.112919 O\n0.348907 0.524406 0.387081 O\n0.789602 0.625966 0.833766 O\n0.374034 0.210398 0.666234 O\n0.210398 0.374034 0.166234 O\n0.625966 0.789602 0.333766 O\n0.727463 0.824832 0.030698 O\n0.175168 0.272537 0.469302 O\n0.272537 0.175168 0.969302 O\n0.824832 0.727463 0.530698 O\n0.503527 0.959574 0.841051 O\n0.040426 0.496473 0.658949 O\n0.496473 0.040426 0.158949 O\n0.959574 0.503527 0.341051 O\n",
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{
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{
"id": "mp-685130",
"created_at": "2022-09-04T14:40:11.337900Z",
"structure_string": "K2 Al4 Fe5 Si5 H4 O24\n1.0\n6.656241 0.000000 0.000000\n1.617586 7.625950 0.000000\n1.250225 2.107234 11.230893\nK Al Fe Si H O\n2 4 5 5 4 24\ndirect\n0.072518 0.891279 0.892949 K\n0.903828 0.511627 0.436085 K\n0.957421 0.538034 0.708343 Al\n0.229495 0.738941 0.495832 Al\n0.491649 0.554931 0.704031 Al\n0.265820 0.259948 0.812044 Al\n0.508282 0.424870 0.311919 Fe\n0.611665 0.062508 0.747221 Fe\n0.885296 0.098931 0.410296 Fe\n0.183011 0.796283 0.250342 Fe\n0.329560 0.487356 0.034121 Fe\n0.824284 0.432852 0.131913 Si\n0.845258 0.755522 0.184761 Si\n0.485572 0.094043 0.224452 Si\n0.344097 0.096784 0.482827 Si\n0.670091 0.691226 0.894488 Si\n0.400343 0.213959 0.554599 H\n0.416682 0.786598 0.068934 H\n0.861309 0.280954 0.986576 H\n0.744529 0.899309 0.583181 H\n0.677707 0.620038 0.220293 O\n0.816087 0.306311 0.276565 O\n0.284807 0.340801 0.942200 O\n0.997353 0.572860 0.102769 O\n0.376698 0.883453 0.526728 O\n0.444653 0.310087 0.169665 O\n0.510290 0.319236 0.736830 O\n0.009524 0.856089 0.414381 O\n0.294048 0.732845 0.091066 O\n0.658332 0.899801 0.904737 O\n0.690695 0.960860 0.174815 O\n0.526817 0.117849 0.365592 O\n0.758423 0.021530 0.587396 O\n0.109315 0.188854 0.447541 O\n0.283173 0.010256 0.233234 O\n0.903132 0.254958 0.068119 O\n0.213371 0.604008 0.641002 O\n0.311422 0.604889 0.382755 O\n0.020032 0.312854 0.762176 O\n0.728944 0.599383 0.628392 O\n0.897390 0.648452 0.827845 O\n0.650437 0.541750 0.021670 O\n0.471410 0.652185 0.834186 O\n0.342654 0.043752 0.774545 O\n",
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{
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{
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{
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{
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"structure_string": "In4 Si4 H44 C12 Br12 N4\n1.0\n11.378365 0.000000 0.000000\n0.000000 9.386194 0.000000\n0.000000 3.654236 13.307010\nIn Si H C Br N\n4 4 44 12 12 4\ndirect\n0.645936 0.973952 0.801685 In\n0.145936 0.026048 0.698315 In\n0.354064 0.026048 0.198315 In\n0.854064 0.973952 0.301686 In\n0.713761 0.650985 0.716292 Si\n0.213761 0.349015 0.783708 Si\n0.286239 0.349015 0.283708 Si\n0.786239 0.650985 0.216292 Si\n0.755638 0.906416 0.645116 H\n0.255638 0.093584 0.854884 H\n0.244362 0.093584 0.354884 H\n0.744362 0.906416 0.145116 H\n0.836022 0.844342 0.745553 H\n0.336022 0.155658 0.754447 H\n0.163978 0.155658 0.254447 H\n0.663978 0.844342 0.245553 H\n0.800776 0.530933 0.883133 H\n0.300776 0.469067 0.616867 H\n0.199224 0.469067 0.116867 H\n0.699224 0.530933 0.383133 H\n0.685575 0.424145 0.852136 H\n0.185575 0.575855 0.647864 H\n0.314425 0.575855 0.147864 H\n0.814425 0.424145 0.352136 H\n0.651032 0.580234 0.896435 H\n0.151032 0.419766 0.603565 H\n0.348968 0.419766 0.103565 H\n0.848968 0.580234 0.396435 H\n0.574207 0.732960 0.574299 H\n0.074207 0.267040 0.925701 H\n0.425793 0.267040 0.425701 H\n0.925793 0.732960 0.074299 H\n0.501185 0.714675 0.691234 H\n0.001185 0.285325 0.808766 H\n0.498815 0.285325 0.308766 H\n0.998815 0.714675 0.191234 H\n0.537743 0.554878 0.651400 H\n0.037743 0.445122 0.848600 H\n0.462257 0.445122 0.348600 H\n0.962257 0.554878 0.151400 H\n0.835024 0.659232 0.564556 H\n0.335024 0.340768 0.935444 H\n0.164976 0.340768 0.435444 H\n0.664976 0.659232 0.064556 H\n0.820671 0.475895 0.642894 H\n0.320671 0.524105 0.857106 H\n0.179329 0.524105 0.357106 H\n0.679329 0.475895 0.142894 H\n0.919940 0.601487 0.676106 H\n0.419940 0.398513 0.823894 H\n0.080060 0.398513 0.323894 H\n0.580060 0.601487 0.176106 H\n0.712677 0.537749 0.849524 C\n0.212677 0.462251 0.650476 C\n0.287323 0.462251 0.150476 C\n0.787323 0.537749 0.349524 C\n0.568223 0.665739 0.652535 C\n0.068223 0.334261 0.847465 C\n0.431777 0.334261 0.347465 C\n0.931777 0.665739 0.152535 C\n0.833401 0.592133 0.642909 C\n0.333401 0.407867 0.857091 C\n0.166599 0.407867 0.357091 C\n0.666599 0.592133 0.142909 C\n0.791152 0.025394 0.926553 Br\n0.291152 0.974606 0.573447 Br\n0.208848 0.974606 0.073447 Br\n0.708848 0.025394 0.426553 Br\n0.467565 0.834366 0.885039 Br\n0.967565 0.165634 0.614961 Br\n0.532435 0.165634 0.114961 Br\n0.032435 0.834366 0.385039 Br\n0.579409 0.204459 0.671739 Br\n0.079409 0.795541 0.828261 Br\n0.420591 0.795541 0.328261 Br\n0.920591 0.204459 0.171739 Br\n0.751850 0.841796 0.718051 N\n0.251850 0.158204 0.781949 N\n0.248150 0.158204 0.281949 N\n0.748150 0.841796 0.218051 N\n",
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},
{
"id": "mp-1205153",
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"structure_string": "In4 Sb4 H32 C8 Se14 N4\n1.0\n3.697762 10.623676 0.000000\n-3.697762 10.623676 0.000000\n0.000000 9.862732 15.091836\nIn Sb H C Se N\n4 4 32 8 14 4\ndirect\n0.269873 0.809736 0.109880 In\n0.190264 0.730127 0.390120 In\n0.730127 0.190264 0.890120 In\n0.809736 0.269873 0.609880 In\n0.230775 0.702670 0.954404 Sb\n0.297330 0.769225 0.545596 Sb\n0.769225 0.297330 0.045596 Sb\n0.702670 0.230775 0.454404 Sb\n0.146536 0.393598 0.913645 H\n0.606402 0.853464 0.586355 H\n0.853464 0.606402 0.086355 H\n0.393598 0.146536 0.413645 H\n0.291969 0.426913 0.839335 H\n0.573087 0.708031 0.660665 H\n0.708031 0.573087 0.160665 H\n0.426913 0.291969 0.339335 H\n0.999395 0.655192 0.789025 H\n0.344808 0.000605 0.710975 H\n0.000605 0.344808 0.210975 H\n0.655192 0.999395 0.289025 H\n0.041831 0.456641 0.800155 H\n0.543359 0.958169 0.699845 H\n0.958169 0.543359 0.199845 H\n0.456641 0.041831 0.300155 H\n0.205316 0.481653 0.718070 H\n0.518347 0.794684 0.781930 H\n0.794684 0.518347 0.281930 H\n0.481653 0.205316 0.218070 H\n0.472928 0.087340 0.902243 H\n0.912660 0.527072 0.597757 H\n0.527072 0.912660 0.097757 H\n0.087340 0.472928 0.402243 H\n0.500799 0.145354 0.784475 H\n0.854646 0.499201 0.715525 H\n0.499201 0.854646 0.215525 H\n0.145354 0.500799 0.284475 H\n0.339696 0.112642 0.859929 H\n0.887358 0.660303 0.640071 H\n0.660304 0.887358 0.140071 H\n0.112642 0.339697 0.359929 H\n0.111154 0.501978 0.784576 C\n0.498022 0.888846 0.715424 C\n0.888846 0.498022 0.215424 C\n0.501978 0.111154 0.284576 C\n0.398902 0.165223 0.848917 C\n0.834777 0.601098 0.651083 C\n0.601098 0.834777 0.151083 C\n0.165223 0.398902 0.348917 C\n0.424033 0.575967 0.250000 Se\n0.575967 0.424033 0.750000 Se\n0.054407 0.785328 0.112040 Se\n0.214672 0.945593 0.387960 Se\n0.945593 0.214672 0.887960 Se\n0.785328 0.054407 0.612040 Se\n0.945226 0.813322 0.926348 Se\n0.186678 0.054774 0.573652 Se\n0.054774 0.186678 0.073652 Se\n0.813322 0.945226 0.426348 Se\n0.413749 0.332968 0.016987 Se\n0.667032 0.586251 0.483013 Se\n0.586251 0.667032 0.983013 Se\n0.332968 0.413749 0.516987 Se\n0.234048 0.378009 0.850471 N\n0.621991 0.765952 0.649529 N\n0.765952 0.621991 0.149529 N\n0.378009 0.234048 0.350471 N\n",
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"formula_full": "In4 Sb4 H32 C8 Se14 N4",
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}
]
}