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{
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"results": [
{
"id": "mp-1196293",
"created_at": "2022-09-04T14:47:46.654127Z",
"structure_string": "K10 Mo6 H4 S8 O4 F22\n1.0\n4.522221 -7.626863 0.000000\n4.522221 7.626863 0.000000\n0.000000 0.000000 15.173939\nK Mo H S O F\n10 6 4 8 4 22\ndirect\n0.616731 0.616731 0.646254 K\n0.383269 0.383269 0.146254 K\n0.522972 0.195839 0.942044 K\n0.195839 0.522972 0.942044 K\n0.477028 0.804161 0.442044 K\n0.804161 0.477028 0.442044 K\n0.153549 0.678963 0.652567 K\n0.678963 0.153549 0.652567 K\n0.846451 0.321037 0.152567 K\n0.321037 0.846451 0.152567 K\n0.058811 0.058811 0.998701 Mo\n0.941189 0.941189 0.498701 Mo\n0.674286 0.860286 0.986162 Mo\n0.860286 0.674286 0.986162 Mo\n0.325714 0.139714 0.486162 Mo\n0.139714 0.325714 0.486162 Mo\n0.473990 0.855288 0.817823 H\n0.855288 0.473990 0.817823 H\n0.526010 0.144712 0.317823 H\n0.144712 0.526010 0.317823 H\n0.854457 0.854457 0.102899 S\n0.145543 0.145543 0.602899 S\n0.655827 0.655827 0.884931 S\n0.344173 0.344173 0.384931 S\n0.871852 0.099929 0.902787 S\n0.099929 0.871852 0.902787 S\n0.128148 0.900071 0.402787 S\n0.900071 0.128148 0.402787 S\n0.313396 0.394475 0.767329 O\n0.394475 0.313396 0.767329 O\n0.686604 0.605525 0.267329 O\n0.605525 0.686604 0.267329 O\n0.269900 0.269900 0.943904 F\n0.730100 0.730100 0.443904 F\n0.746437 0.925689 0.581406 F\n0.925689 0.746437 0.581406 F\n0.253563 0.074311 0.081406 F\n0.074311 0.253563 0.081406 F\n0.618855 0.026263 0.060245 F\n0.026263 0.618855 0.060245 F\n0.381145 0.973737 0.560245 F\n0.973737 0.381145 0.560245 F\n0.457561 0.681944 0.055703 F\n0.681944 0.457561 0.055703 F\n0.542439 0.318056 0.555703 F\n0.318056 0.542439 0.555703 F\n0.473912 0.871947 0.903882 F\n0.871947 0.473912 0.903882 F\n0.526088 0.128053 0.403882 F\n0.128053 0.526088 0.403882 F\n0.466301 0.841379 0.749703 F\n0.841379 0.466301 0.749703 F\n0.533699 0.158621 0.249703 F\n0.158621 0.533699 0.249703 F\n",
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"formula_full": "K10 Mo6 H4 S8 O4 F22",
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"formula_anonymous": "A2B2C3D4E5F11",
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"updated_at": "2021-11-28T01:38:19.904000Z",
"spacegroup": 36
},
{
"id": "mp-1181887",
"created_at": "2022-09-04T14:40:30.123809Z",
"structure_string": "K12 Mo16 C4 S4 N4 O64\n1.0\n10.542126 0.000000 -2.248069\n0.000000 15.307735 0.000000\n-0.033026 0.000000 11.832812\nK Mo C S N O\n12 16 4 4 4 64\ndirect\n0.201690 0.301777 0.021739 K\n0.798310 0.801777 0.478261 K\n0.798310 0.698223 0.978261 K\n0.201690 0.198223 0.521739 K\n0.545350 0.363379 0.465032 K\n0.454650 0.863379 0.034968 K\n0.454650 0.636621 0.534968 K\n0.545350 0.136621 0.965032 K\n0.793002 0.352353 0.855426 K\n0.206998 0.852353 0.644574 K\n0.206998 0.647647 0.144574 K\n0.793002 0.147647 0.355426 K\n0.938479 0.397470 0.448492 Mo\n0.061521 0.897470 0.051508 Mo\n0.061521 0.602530 0.551508 Mo\n0.938479 0.102530 0.948492 Mo\n0.917229 0.451915 0.159329 Mo\n0.082771 0.951915 0.340671 Mo\n0.082771 0.548085 0.840671 Mo\n0.917229 0.048085 0.659329 Mo\n0.250114 0.430736 0.614744 Mo\n0.749886 0.930736 0.885256 Mo\n0.749886 0.569264 0.385256 Mo\n0.250114 0.069264 0.114744 Mo\n0.208650 0.448920 0.327564 Mo\n0.791350 0.948920 0.172436 Mo\n0.791350 0.551080 0.672436 Mo\n0.208650 0.051080 0.827564 Mo\n0.667645 0.328807 0.170038 C\n0.332355 0.828807 0.329962 C\n0.332355 0.671193 0.829962 C\n0.667645 0.171193 0.670038 C\n0.547282 0.271840 0.187977 S\n0.452718 0.771840 0.312023 S\n0.452718 0.728160 0.812023 S\n0.547282 0.228160 0.687977 S\n0.756019 0.370032 0.155386 N\n0.243981 0.870032 0.344614 N\n0.243981 0.629968 0.844614 N\n0.756019 0.129968 0.655386 N\n0.812734 0.323287 0.433057 O\n0.187266 0.823287 0.066943 O\n0.187266 0.676713 0.566943 O\n0.812734 0.176713 0.933057 O\n0.967308 0.379269 0.063555 O\n0.032692 0.879269 0.436445 O\n0.032692 0.620731 0.936445 O\n0.967308 0.120731 0.563555 O\n0.833211 0.532343 0.071764 O\n0.166789 0.032343 0.428236 O\n0.166789 0.467657 0.928236 O\n0.833211 0.967657 0.571764 O\n0.385297 0.496968 0.633481 O\n0.614703 0.996968 0.866519 O\n0.614703 0.503032 0.366519 O\n0.385297 0.003032 0.133481 O\n0.295115 0.343826 0.708479 O\n0.704885 0.843826 0.791521 O\n0.704885 0.656174 0.291521 O\n0.295115 0.156174 0.208479 O\n0.314598 0.537222 0.348375 O\n0.685402 0.037222 0.151625 O\n0.685402 0.462778 0.651625 O\n0.314598 0.962778 0.848375 O\n0.263101 0.380957 0.231145 O\n0.736899 0.880957 0.268855 O\n0.736899 0.619043 0.768855 O\n0.263101 0.119043 0.731145 O\n0.058733 0.352201 0.559939 O\n0.941267 0.852201 0.940061 O\n0.941267 0.647799 0.440061 O\n0.058733 0.147799 0.059939 O\n0.074317 0.512168 0.217854 O\n0.925683 0.012168 0.282146 O\n0.925683 0.487832 0.782146 O\n0.074317 0.987832 0.717854 O\n0.272755 0.378920 0.466590 O\n0.727245 0.878920 0.033410 O\n0.727245 0.621080 0.533410 O\n0.272755 0.121080 0.966590 O\n0.856248 0.491641 0.314873 O\n0.143752 0.991641 0.185127 O\n0.143752 0.508359 0.685127 O\n0.856248 0.008359 0.814873 O\n0.019716 0.373310 0.319337 O\n0.980284 0.873310 0.180663 O\n0.980284 0.626690 0.680663 O\n0.019716 0.126690 0.819337 O\n0.115844 0.505063 0.468968 O\n0.884156 0.005063 0.031032 O\n0.884156 0.494937 0.531032 O\n0.115844 0.994937 0.968968 O\n0.477834 0.351766 0.930688 O\n0.522166 0.851766 0.569312 O\n0.522166 0.648234 0.069312 O\n0.477834 0.148234 0.430688 O\n0.017987 0.273109 0.810956 O\n0.982013 0.773109 0.689044 O\n0.982013 0.726891 0.189044 O\n0.017987 0.226891 0.310956 O\n0.462481 0.583446 0.090203 O\n0.537519 0.083446 0.409797 O\n0.537519 0.416554 0.909797 O\n0.462481 0.916554 0.590203 O\n",
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"elements": [
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"Mo",
"C",
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],
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"density": 2.8370448346142845,
"density_atomic": 0.05449602153158847,
"volume": 1908.396192549885,
"volume_molar": 11.050606247484108,
"formula_full": "K12 Mo16 C4 S4 N4 O64",
"formula_reduced": "K3Mo4CSNO16",
"formula_anonymous": "ABCD3E4F16",
"energy": -720.65849391,
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"updated_at": "2021-11-28T01:35:01.298000Z",
"spacegroup": 14
},
{
"id": "mp-1199919",
"created_at": "2022-09-04T14:40:08.715520Z",
"structure_string": "K4 Mn2 P4 H4 O16 F4\n1.0\n4.659406 -0.070067 0.143985\n0.211976 8.260978 0.055709\n-0.130313 -0.012445 12.544755\nK Mn P H O F\n4 2 4 4 16 4\ndirect\n0.508068 0.603905 0.692926 K\n0.491932 0.396095 0.307074 K\n0.488525 0.104487 0.801162 K\n0.511475 0.895513 0.198838 K\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.999879 0.277087 0.094281 P\n0.000121 0.722913 0.905719 P\n0.996605 0.225005 0.588190 P\n0.003395 0.774995 0.411810 P\n0.942497 0.409285 0.465509 H\n0.057503 0.590715 0.534491 H\n0.939971 0.097903 0.969975 H\n0.060029 0.902097 0.030025 H\n0.754674 0.404922 0.104830 O\n0.245326 0.595078 0.895170 O\n0.240957 0.317228 0.010891 O\n0.759043 0.682772 0.989109 O\n0.902588 0.773239 0.796813 O\n0.097412 0.226761 0.203187 O\n0.848488 0.120830 0.039348 O\n0.151512 0.879170 0.960652 O\n0.836593 0.379959 0.530901 O\n0.163407 0.620041 0.469099 O\n0.760199 0.814936 0.494711 O\n0.239801 0.185064 0.505289 O\n0.094423 0.276129 0.696346 O\n0.905577 0.723871 0.303654 O\n0.757268 0.097321 0.600940 O\n0.242732 0.902679 0.399060 O\n0.675895 0.396321 0.885430 F\n0.324105 0.603679 0.114570 F\n0.321284 0.905225 0.616359 F\n0.678716 0.094775 0.383641 F\n",
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"formula_full": "K4 Mn2 P4 H4 O16 F4",
"formula_reduced": "K2MnP2H2(O4F)2",
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"updated_at": "2021-11-28T01:34:52.520000Z",
"spacegroup": 2
},
{
"id": "mp-1203519",
"created_at": "2022-09-04T14:41:13.384357Z",
"structure_string": "K2 Mn2 Ga4 P6 H8 O28\n1.0\n6.541149 5.108914 -2.129913\n6.541149 -5.108914 -2.129913\n0.023497 0.000000 -8.986077\nK Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.139016 0.860984 0.250000 K\n0.860984 0.139016 0.750000 K\n0.781410 0.218590 0.250000 Mn\n0.218590 0.781410 0.750000 Mn\n0.744625 0.596426 0.431860 Ga\n0.403574 0.255375 0.068140 Ga\n0.255375 0.403574 0.568140 Ga\n0.596426 0.744625 0.931860 Ga\n0.496241 0.503759 0.250000 P\n0.503759 0.496241 0.750000 P\n0.915511 0.663775 0.679242 P\n0.336225 0.084489 0.820758 P\n0.084489 0.336225 0.320758 P\n0.663775 0.915511 0.179242 P\n0.581344 0.123109 0.553502 H\n0.876891 0.418656 0.946498 H\n0.418656 0.876891 0.446498 H\n0.123109 0.581344 0.053502 H\n0.727255 0.969844 0.506611 H\n0.030156 0.272745 0.993389 H\n0.272745 0.030156 0.493389 H\n0.969844 0.727255 0.006611 H\n0.661350 0.476983 0.306067 O\n0.523017 0.338650 0.193933 O\n0.338650 0.523017 0.693933 O\n0.476983 0.661350 0.806067 O\n0.657948 0.463347 0.617828 O\n0.536653 0.342052 0.882172 O\n0.342052 0.536653 0.382172 O\n0.463347 0.657948 0.117828 O\n0.817301 0.727985 0.542868 O\n0.272015 0.182699 0.957132 O\n0.182699 0.272015 0.457132 O\n0.727985 0.817301 0.042868 O\n0.614940 0.797428 0.339517 O\n0.202572 0.385060 0.160483 O\n0.385060 0.202572 0.660483 O\n0.797428 0.614940 0.839517 O\n0.960685 0.506711 0.337304 O\n0.493289 0.039315 0.162696 O\n0.039315 0.493289 0.662696 O\n0.506711 0.960685 0.837304 O\n0.007497 0.198920 0.315518 O\n0.801080 0.992503 0.184482 O\n0.992503 0.801080 0.684482 O\n0.198920 0.007497 0.815518 O\n0.697448 0.091830 0.495491 O\n0.908170 0.302552 0.004509 O\n0.302552 0.908170 0.504509 O\n0.091830 0.697448 0.995491 O\n",
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"formula_full": "K2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KMnGa2P3(H2O7)2",
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"spacegroup": 15
},
{
"id": "mp-1197780",
"created_at": "2022-09-04T14:45:29.928374Z",
"structure_string": "K4 Mn4 B4 P8 H8 O36\n1.0\n-6.347778 0.000000 2.172460\n-0.064638 0.000000 -9.945463\n0.000000 -12.321368 0.000000\nK Mn B P H O\n4 4 4 8 8 36\ndirect\n0.350632 0.878627 0.829579 K\n0.649368 0.621373 0.329579 K\n0.649368 0.121373 0.170421 K\n0.350632 0.378627 0.670421 K\n0.103799 0.906782 0.585796 Mn\n0.896201 0.593218 0.085796 Mn\n0.896201 0.093218 0.414204 Mn\n0.103799 0.406782 0.914204 Mn\n0.227376 0.651842 0.468977 B\n0.772624 0.848158 0.968977 B\n0.772624 0.348158 0.531023 B\n0.227376 0.151842 0.031023 B\n0.999927 0.563131 0.663483 P\n0.000073 0.936869 0.163483 P\n0.000073 0.436869 0.336517 P\n0.999927 0.063131 0.836517 P\n0.565778 0.832716 0.570687 P\n0.434222 0.667284 0.070687 P\n0.434222 0.167284 0.429313 P\n0.565778 0.332716 0.929313 P\n0.132442 0.791508 0.380675 H\n0.867558 0.708492 0.880675 H\n0.867558 0.208492 0.619325 H\n0.132442 0.291508 0.119325 H\n0.727287 0.714065 0.671051 H\n0.272713 0.785935 0.171051 H\n0.272713 0.285935 0.328949 H\n0.727287 0.214065 0.828949 H\n0.956908 0.705109 0.678596 O\n0.043092 0.794891 0.178596 O\n0.043092 0.294891 0.321404 O\n0.956908 0.205109 0.821404 O\n0.427772 0.916378 0.612477 O\n0.572228 0.583622 0.112477 O\n0.572228 0.083622 0.387523 O\n0.427772 0.416378 0.887523 O\n0.096945 0.744563 0.450993 O\n0.903055 0.755437 0.950993 O\n0.903055 0.255437 0.549007 O\n0.096945 0.244563 0.049007 O\n0.080581 0.013744 0.734086 O\n0.919419 0.486256 0.234086 O\n0.919419 0.986256 0.265914 O\n0.080581 0.513744 0.765914 O\n0.788194 0.917588 0.531966 O\n0.211806 0.582412 0.031966 O\n0.211806 0.082412 0.468034 O\n0.788194 0.417588 0.968034 O\n0.170233 0.575326 0.572740 O\n0.829767 0.924674 0.072740 O\n0.829767 0.424674 0.427260 O\n0.170233 0.075326 0.927260 O\n0.210389 0.549770 0.378445 O\n0.789611 0.950230 0.878445 O\n0.789611 0.450230 0.621555 O\n0.210389 0.049770 0.121555 O\n0.455727 0.734447 0.472353 O\n0.544273 0.765553 0.972353 O\n0.544273 0.265553 0.527647 O\n0.455727 0.234447 0.027647 O\n0.585606 0.730974 0.666898 O\n0.414394 0.769026 0.166898 O\n0.414394 0.269026 0.333102 O\n0.585606 0.230974 0.833102 O\n",
"nsites": 64,
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"volume": 779.5977772286607,
"volume_molar": 7.335699297897058,
"formula_full": "K4 Mn4 B4 P8 H8 O36",
"formula_reduced": "KMnBP2H2O9",
"formula_anonymous": "ABCD2E2F9",
"energy": -472.31910816,
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"updated_at": "2021-11-28T01:37:05.241000Z",
"spacegroup": 14
},
{
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{
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{
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{
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"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.161478 0.061976 -4.560640\n0.004231 12.908353 -0.165630\n0.302901 -0.176314 14.042970\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.276667 0.820902 0.001865 K\n0.780806 0.359505 0.485431 K\n0.734011 0.170075 0.010011 K\n0.248011 0.689026 0.483240 K\n0.367938 0.166800 0.530455 Mg\n0.475817 0.921279 0.758864 Zn\n0.540345 0.435854 0.769142 Zn\n0.511589 0.064273 0.239621 Zn\n0.476160 0.577321 0.238580 Zn\n0.832747 0.266608 0.817020 H\n0.170787 0.764895 0.702194 H\n0.179746 0.733411 0.199839 H\n0.727342 0.238063 0.262952 H\n0.988459 0.343389 0.936017 H\n0.021348 0.840476 0.584852 H\n0.027377 0.660841 0.074780 H\n0.924828 0.178599 0.390350 H\n0.937085 0.167218 0.709666 H\n0.080588 0.636229 0.782506 H\n0.063073 0.854287 0.273954 H\n0.922903 0.349887 0.220585 H\n0.806608 0.093970 0.738116 H\n0.364791 0.650116 0.844368 H\n0.343992 0.859970 0.331057 H\n0.634346 0.371624 0.138122 H\n0.356255 0.433621 0.552609 Br\n0.720681 0.883894 0.974892 Br\n0.711645 0.613592 0.458754 Br\n0.279479 0.086347 0.018105 Br\n0.250500 0.391581 0.802506 Br\n0.707431 0.902016 0.684502 Br\n0.724355 0.601288 0.176453 Br\n0.231304 0.077111 0.286467 Br\n0.274904 0.090045 0.714329 Br\n0.741080 0.603383 0.852566 Br\n0.740499 0.900262 0.322445 Br\n0.269443 0.409241 0.174165 Br\n0.188531 0.810556 0.650919 O\n0.817587 0.317107 0.866712 O\n0.733545 0.194925 0.323323 O\n0.196048 0.688673 0.145155 O\n0.208611 0.689098 0.810701 O\n0.793447 0.165279 0.709832 O\n0.758091 0.314935 0.171644 O\n0.211051 0.810347 0.305847 O\n",
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{
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{
"id": "mp-1234112",
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"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.825161 -0.237601 -4.714391\n-0.490954 12.875429 0.145056\n-0.679653 0.119608 13.322541\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.413195 0.806268 0.029931 K\n0.739679 0.343489 0.502647 K\n0.635608 0.178458 0.977704 K\n0.308421 0.681247 0.512053 K\n0.823769 0.996221 0.834916 Mg\n0.351067 0.974211 0.677088 Zn\n0.527087 0.427525 0.760443 Zn\n0.501073 0.080325 0.270952 Zn\n0.478886 0.565992 0.246236 Zn\n0.789792 0.261263 0.807370 H\n0.210865 0.763643 0.696084 H\n0.217717 0.718786 0.204748 H\n0.784002 0.241882 0.284147 H\n0.947430 0.340435 0.935777 H\n0.995752 0.813610 0.561752 H\n0.062894 0.647229 0.066777 H\n0.922373 0.184148 0.426681 H\n0.886878 0.140233 0.707862 H\n0.095847 0.652309 0.775790 H\n0.117997 0.849201 0.247130 H\n0.952870 0.350125 0.224806 H\n0.613263 0.122764 0.635695 H\n0.338705 0.611571 0.836231 H\n0.393701 0.841375 0.346218 H\n0.693518 0.379162 0.149126 H\n0.298716 0.394612 0.525727 Br\n0.826778 0.934519 0.026821 Br\n0.700260 0.599464 0.481707 Br\n0.269155 0.095921 0.026257 Br\n0.311796 0.410618 0.835947 Br\n0.886028 0.856877 0.737332 Br\n0.733259 0.596363 0.196639 Br\n0.323294 0.126194 0.357885 Br\n0.102123 0.142125 0.655578 Br\n0.758194 0.592367 0.835076 Br\n0.686518 0.917444 0.333565 Br\n0.263417 0.395676 0.171391 Br\n0.168117 0.805246 0.619367 O\n0.782469 0.310773 0.860221 O\n0.763776 0.200608 0.341112 O\n0.226398 0.675407 0.145914 O\n0.260007 0.676226 0.818008 O\n0.774543 0.135964 0.725686 O\n0.791520 0.319199 0.180536 O\n0.243467 0.801260 0.310128 O\n",
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{
"id": "mp-1234266",
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"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.413282 0.084396 -4.507041\n0.260616 12.729374 0.079540\n0.237021 0.081995 13.809105\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.281628 0.829821 0.001603 K\n0.710760 0.325723 0.500006 K\n0.733279 0.168874 0.009378 K\n0.074472 0.670705 0.418924 K\n0.712053 0.689239 0.657977 Mg\n0.482761 0.945519 0.749519 Zn\n0.506025 0.420605 0.766826 Zn\n0.524240 0.071073 0.265255 Zn\n0.425871 0.555455 0.208111 Zn\n0.805180 0.265739 0.799256 H\n0.239757 0.780708 0.718132 H\n0.164955 0.725081 0.188186 H\n0.816627 0.222248 0.298378 H\n0.946989 0.335442 0.921566 H\n0.061546 0.858471 0.597272 H\n0.004458 0.657680 0.064032 H\n0.967334 0.148378 0.422856 H\n0.963025 0.172038 0.726900 H\n0.178520 0.650274 0.795152 H\n0.103457 0.870036 0.265544 H\n0.916665 0.346539 0.211641 H\n0.710341 0.133896 0.675908 H\n0.455762 0.667446 0.865785 H\n0.370116 0.826954 0.341978 H\n0.642839 0.349495 0.154322 H\n0.298210 0.416999 0.547016 Br\n0.710208 0.908116 0.970790 Br\n0.639343 0.586447 0.426034 Br\n0.310219 0.095574 0.045779 Br\n0.252133 0.388195 0.821771 Br\n0.763700 0.936154 0.705033 Br\n0.658434 0.590124 0.138239 Br\n0.277395 0.107541 0.325971 Br\n0.252982 0.111242 0.674686 Br\n0.751957 0.575790 0.869338 Br\n0.712871 0.894166 0.339453 Br\n0.254900 0.383600 0.160317 Br\n0.229535 0.829435 0.655738 O\n0.788964 0.305132 0.857203 O\n0.804423 0.178760 0.355658 O\n0.169260 0.682724 0.128486 O\n0.299540 0.705667 0.830884 O\n0.800334 0.198596 0.694820 O\n0.783733 0.301417 0.187734 O\n0.202461 0.804380 0.298708 O\n",
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"updated_at": "2021-11-28T01:38:01.247000Z",
"spacegroup": 1
}
]
}