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{
"id": "mp-781051",
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"structure_string": "Li10 V4 Ni6 O20\n1.0\n5.098509 0.154760 0.107008\n-2.669681 2.266730 6.937364\n2.150903 -9.984193 0.397478\nLi V Ni O\n10 4 6 20\ndirect\n0.499204 0.501676 0.501944 Li\n0.500841 0.498377 0.998041 Li\n0.213371 0.399637 0.249342 Li\n0.211430 0.396652 0.750273 Li\n0.788619 0.603364 0.749716 Li\n0.786690 0.600384 0.250590 Li\n0.395872 0.793535 0.744945 Li\n0.411692 0.804275 0.247821 Li\n0.588455 0.195879 0.252219 Li\n0.604315 0.206617 0.755047 Li\n0.100101 0.690871 0.490908 V\n0.103441 0.697721 0.993165 V\n0.896566 0.302169 0.506779 V\n0.899951 0.309081 0.009067 V\n0.000131 0.999954 0.250078 Ni\n0.696649 0.899675 0.502401 Ni\n0.303237 0.100159 0.997542 Ni\n0.999850 0.999865 0.750025 Ni\n0.695898 0.898794 0.001417 Ni\n0.304077 0.101280 0.498732 Ni\n0.048540 0.847055 0.880545 O\n0.049913 0.839388 0.382052 O\n0.950135 0.160676 0.117951 O\n0.951229 0.152862 0.619482 O\n0.326903 0.928010 0.614828 O\n0.334949 0.938479 0.118813 O\n0.665084 0.061524 0.381209 O\n0.672939 0.071952 0.885200 O\n0.136321 0.549955 0.609131 O\n0.129055 0.532392 0.110485 O\n0.870944 0.467645 0.389491 O\n0.863725 0.450074 0.890808 O\n0.218411 0.248249 0.381494 O\n0.217583 0.246971 0.882877 O\n0.782243 0.752921 0.617085 O\n0.781658 0.751797 0.118564 O\n0.421287 0.658198 0.384309 O\n0.421957 0.657276 0.884902 O\n0.578028 0.342833 0.615122 O\n0.578705 0.341777 0.115600 O\n",
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"formula_full": "Li10 V4 Ni6 O20",
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"spacegroup": 2
},
{
"id": "mp-1227790",
"created_at": "2022-09-04T14:42:12.014646Z",
"structure_string": "Ba1 Sr2 Y6 O12\n1.0\n0.000000 0.000000 -3.465994\n-10.416348 -0.000009 0.000000\n-5.208165 9.020833 0.000000\nBa Sr Y O\n1 2 6 12\ndirect\n0.750000 0.000003 0.999998 Ba\n0.750000 0.666662 0.666668 Sr\n0.250000 0.333337 0.333331 Sr\n0.250000 0.346382 0.654553 Y\n0.250000 0.999064 0.346382 Y\n0.250000 0.654554 0.999065 Y\n0.750000 0.650900 0.348467 Y\n0.750000 0.000633 0.650901 Y\n0.750000 0.348466 0.000633 Y\n0.750000 0.394978 0.477256 O\n0.750000 0.127765 0.394979 O\n0.750000 0.477256 0.127765 O\n0.250000 0.602920 0.522653 O\n0.250000 0.874427 0.602920 O\n0.250000 0.522653 0.874427 O\n0.750000 0.302396 0.808899 O\n0.750000 0.888706 0.302393 O\n0.750000 0.808902 0.888708 O\n0.250000 0.710952 0.184686 O\n0.250000 0.104360 0.710957 O\n0.250000 0.184683 0.104357 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 5.292418394176532,
"density_atomic": 0.06448061154951018,
"volume": 325.679293284549,
"volume_molar": 9.339459746556555,
"formula_full": "Ba1 Sr2 Y6 O12",
"formula_reduced": "BaSr2Y6O12",
"formula_anonymous": "AB2C6D12",
"energy": -180.69864487,
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"band_gap": 2.6259,
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"updated_at": "2021-11-28T01:35:36.736000Z",
"spacegroup": 174
},
{
"id": "mp-1208436",
"created_at": "2022-09-04T14:41:13.149525Z",
"structure_string": "Ta4 Fe8 O18\n1.0\n2.667575 -4.620376 0.000000\n2.667575 4.620376 0.000000\n0.000000 0.000000 14.244878\nTa Fe O\n4 8 18\ndirect\n0.000000 0.000000 0.642365 Ta\n0.000000 0.000000 0.357635 Ta\n0.000000 0.000000 0.857635 Ta\n0.000000 0.000000 0.142365 Ta\n0.333333 0.666667 0.515742 Fe\n0.666667 0.333333 0.484258 Fe\n0.666667 0.333333 0.984258 Fe\n0.333333 0.666667 0.015742 Fe\n0.333333 0.666667 0.807758 Fe\n0.666667 0.333333 0.192242 Fe\n0.666667 0.333333 0.692242 Fe\n0.333333 0.666667 0.307758 Fe\n0.335976 0.311965 0.584359 O\n0.664024 0.688035 0.415641 O\n0.688035 0.024010 0.584359 O\n0.311965 0.335976 0.915641 O\n0.311965 0.975990 0.415641 O\n0.688035 0.664024 0.084359 O\n0.975990 0.664024 0.584359 O\n0.024010 0.688035 0.915641 O\n0.024010 0.335976 0.415641 O\n0.975990 0.311965 0.084359 O\n0.664024 0.975990 0.915641 O\n0.335976 0.024010 0.084359 O\n0.280391 0.000000 0.750000 O\n0.719609 0.000000 0.250000 O\n0.000000 0.280391 0.750000 O\n0.000000 0.719609 0.250000 O\n0.719609 0.719609 0.750000 O\n0.280391 0.280391 0.250000 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 6.897392940121277,
"density_atomic": 0.08543553966075401,
"volume": 351.141926639938,
"volume_molar": 7.048753696544335,
"formula_full": "Ta4 Fe8 O18",
"formula_reduced": "Ta2Fe4O9",
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"spacegroup": 165
},
{
"id": "mp-1094105",
"created_at": "2022-09-04T14:41:14.160648Z",
"structure_string": "Na8 Zn2 Se6\n1.0\n3.661546 6.946393 0.000000\n-3.661546 6.946393 0.000000\n0.000000 3.888625 9.211888\nNa Zn Se\n8 2 6\ndirect\n0.234900 0.806776 0.600080 Na\n0.603533 0.268689 0.790436 Na\n0.268689 0.603533 0.290436 Na\n0.806776 0.234900 0.100080 Na\n0.770669 0.456815 0.377666 Na\n0.047664 0.375887 0.694879 Na\n0.456815 0.770669 0.877666 Na\n0.375887 0.047664 0.194879 Na\n0.002430 0.702455 0.001988 Zn\n0.702455 0.002430 0.501988 Zn\n0.012262 0.016746 0.855094 Se\n0.016746 0.012262 0.355094 Se\n0.431994 0.349638 0.551496 Se\n0.349638 0.431994 0.051496 Se\n0.671728 0.695221 0.584495 Se\n0.695221 0.671728 0.084495 Se\n",
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"elements": [
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"Zn",
"Se"
],
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"density": 2.7941272913322406,
"density_atomic": 0.03414424334747701,
"volume": 468.60022162952026,
"volume_molar": 17.637353092626046,
"formula_full": "Na8 Zn2 Se6",
"formula_reduced": "Na4ZnSe3",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:35:14.313000Z",
"spacegroup": 9
},
{
"id": "mp-1219641",
"created_at": "2022-09-04T14:41:16.823625Z",
"structure_string": "Si3 Ge1 Pb8 O16\n1.0\n-7.864967 0.000000 0.000000\n3.670634 6.989076 0.000000\n-0.088045 -2.649551 -18.381973\nSi Ge Pb O\n3 1 8 16\ndirect\n0.829296 0.080874 0.083414 Si\n0.250443 0.087238 0.085906 Si\n0.744248 0.921431 0.916799 Si\n0.174313 0.915242 0.916933 Ge\n0.272104 0.496311 0.908593 Pb\n0.728552 0.490021 0.091586 Pb\n0.528776 0.030869 0.766720 Pb\n0.484772 0.972834 0.229467 Pb\n0.736926 0.450975 0.888227 Pb\n0.253676 0.540687 0.110986 Pb\n0.038305 0.060252 0.778840 Pb\n0.964166 0.933214 0.220905 Pb\n0.672910 0.337112 0.777100 O\n0.333920 0.667681 0.220383 O\n0.303252 0.048398 0.848231 O\n0.703461 0.952284 0.145136 O\n0.297826 0.017995 0.003650 O\n0.718299 0.990052 0.002064 O\n0.251377 0.949912 0.144637 O\n0.729704 0.061720 0.862627 O\n0.091106 0.665449 0.900117 O\n0.897035 0.311566 0.102831 O\n0.180979 0.358803 0.799796 O\n0.819490 0.635085 0.199446 O\n0.024854 0.050154 0.083098 O\n0.973470 0.965397 0.909922 O\n0.394315 0.317002 0.110554 O\n0.602426 0.691443 0.892031 O\n",
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],
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"volume": 1010.4359551522372,
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"formula_full": "Si3 Ge1 Pb8 O16",
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"energy": -185.31105584,
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"spacegroup": 1
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{
"id": "mp-706238",
"created_at": "2022-09-04T14:41:11.280765Z",
"structure_string": "Na6 Zr6 Fe2 P12 O48\n1.0\n7.818700 0.022038 4.969684\n2.742382 7.306448 4.967765\n0.041466 0.024095 18.559493\nNa Zr Fe P O\n6 6 2 12 48\ndirect\n0.976885 0.005843 0.011620 Na\n0.002415 0.026554 0.489840 Na\n0.500240 0.500111 0.249872 Na\n0.497606 0.494498 0.750715 Na\n0.268464 0.916700 0.819570 Na\n0.913939 0.643961 0.634309 Na\n0.149502 0.149131 0.069211 Zr\n0.353986 0.355058 0.175915 Zr\n0.144526 0.142202 0.575748 Zr\n0.646542 0.644497 0.324175 Zr\n0.851929 0.853650 0.426834 Zr\n0.848522 0.855412 0.925617 Zr\n0.357473 0.353398 0.676379 Fe\n0.651839 0.642634 0.828902 Fe\n0.040657 0.751462 0.229091 P\n0.457473 0.042143 0.375051 P\n0.749175 0.460361 0.017943 P\n0.252100 0.534853 0.483639 P\n0.541079 0.957782 0.125086 P\n0.042335 0.740589 0.730586 P\n0.960254 0.249106 0.269331 P\n0.458723 0.042049 0.870536 P\n0.743162 0.457737 0.523784 P\n0.256546 0.544658 0.976172 P\n0.540443 0.963417 0.628161 P\n0.961293 0.257959 0.769663 P\n0.123306 0.280951 0.253905 O\n0.281269 0.510042 0.060596 O\n0.064475 0.919572 0.140883 O\n0.509142 0.121992 0.140698 O\n0.217994 0.583146 0.217569 O\n0.006461 0.783424 0.311401 O\n0.281024 0.065750 0.459042 O\n0.434863 0.218803 0.291003 O\n0.582153 0.436000 0.106658 O\n0.220190 0.372976 0.497154 O\n0.078861 0.711709 0.471684 O\n0.377751 0.992646 0.108065 O\n0.621013 0.008539 0.391911 O\n0.134154 0.271320 0.754768 O\n0.917373 0.283080 0.030965 O\n0.781741 0.623287 0.002949 O\n0.417584 0.562881 0.394598 O\n0.269314 0.508480 0.567876 O\n0.564126 0.781393 0.209120 O\n0.065212 0.912908 0.642949 O\n0.718177 0.933746 0.041016 O\n0.505366 0.131764 0.640378 O\n0.217301 0.572994 0.718421 O\n0.994918 0.216784 0.187358 O\n0.009362 0.777912 0.811606 O\n0.782859 0.417221 0.281639 O\n0.491823 0.878348 0.358682 O\n0.283658 0.065457 0.956523 O\n0.935725 0.081447 0.358313 O\n0.435070 0.217957 0.787462 O\n0.718282 0.493018 0.438940 O\n0.574505 0.436596 0.610338 O\n0.220912 0.381793 0.993307 O\n0.088914 0.725615 0.961819 O\n0.877525 0.718727 0.245574 O\n0.377563 0.992087 0.611613 O\n0.622585 0.006951 0.888494 O\n0.914923 0.282048 0.534204 O\n0.779570 0.621724 0.506177 O\n0.422906 0.573328 0.887811 O\n0.562130 0.786873 0.713506 O\n0.722305 0.927314 0.545917 O\n0.990461 0.225312 0.687977 O\n0.788948 0.432166 0.777274 O\n0.488717 0.873382 0.858815 O\n0.935962 0.085441 0.857044 O\n0.718499 0.491822 0.936488 O\n0.873409 0.716628 0.746170 O\n",
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"volume": 1057.016470120183,
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"formula_full": "Na6 Zr6 Fe2 P12 O48",
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{
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"created_at": "2022-09-04T14:41:14.164809Z",
"structure_string": "Ba4 Tb4 Nb4 Sn4 O24\n1.0\n8.452509 0.000000 0.000000\n0.000000 8.500789 0.000000\n0.000000 0.000000 8.456161\nBa Tb Nb Sn O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.250261 0.254940 0.245098 Tb\n0.749739 0.745060 0.245098 Tb\n0.749739 0.254940 0.754902 Tb\n0.250261 0.745060 0.754902 Tb\n0.753579 0.745877 0.750304 Nb\n0.246421 0.254123 0.750304 Nb\n0.246421 0.745877 0.249696 Nb\n0.753579 0.254123 0.249696 Nb\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.500000 -0.000000 Sn\n0.986031 0.215243 0.269929 O\n0.013969 0.784757 0.269929 O\n0.013969 0.215243 0.730071 O\n0.986031 0.784757 0.730071 O\n0.283709 0.983937 0.213278 O\n0.283709 0.016063 0.786722 O\n0.716291 0.016063 0.213278 O\n0.716291 0.983937 0.786722 O\n0.208978 0.290555 0.984743 O\n0.791022 0.290555 0.015257 O\n0.208978 0.709445 0.015257 O\n0.791022 0.709445 0.984743 O\n0.516270 0.293237 0.216199 O\n0.483730 0.706763 0.216199 O\n0.483730 0.293237 0.783801 O\n0.516270 0.706763 0.783801 O\n0.214157 0.513988 0.292675 O\n0.214157 0.486012 0.707325 O\n0.785843 0.486012 0.292675 O\n0.785843 0.513988 0.707325 O\n0.277193 0.224309 0.514976 O\n0.722807 0.224309 0.485024 O\n0.277193 0.775691 0.485024 O\n0.722807 0.775691 0.514976 O\n",
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{
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{
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"structure_string": "Cd2 P2 N2 O10\n1.0\n5.536848 0.000000 0.000000\n0.000000 6.130738 0.000000\n0.000000 0.000000 7.434875\nCd P N O\n2 2 2 10\ndirect\n0.458449 0.500000 0.017509 Cd\n0.958449 0.000000 0.982491 Cd\n0.911111 0.500000 0.788477 P\n0.411111 0.000000 0.211523 P\n0.157844 0.000000 0.522092 N\n0.657844 0.500000 0.477908 N\n0.775364 0.701670 0.862483 O\n0.775364 0.298330 0.862483 O\n0.275364 0.798330 0.137517 O\n0.275364 0.201670 0.137517 O\n0.182054 0.500000 0.804663 O\n0.682054 0.000000 0.195337 O\n0.189313 0.000000 0.681055 O\n0.689313 0.500000 0.318945 O\n0.892499 0.500000 0.563800 O\n0.392499 0.000000 0.436200 O\n",
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{
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{
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"structure_string": "Al4 Si4 H36 C12 Cl8 O4\n1.0\n9.429650 0.000000 0.000000\n0.000000 7.074206 0.000000\n0.000000 3.970709 15.169393\nAl Si H C Cl O\n4 4 36 12 8 4\ndirect\n0.430498 0.966503 0.430140 Al\n0.069502 0.966503 0.930140 Al\n0.569502 0.033497 0.569860 Al\n0.930498 0.033497 0.069860 Al\n0.266333 0.809762 0.618297 Si\n0.766333 0.190238 0.881703 Si\n0.233667 0.809762 0.118297 Si\n0.733667 0.190238 0.381703 Si\n0.083864 0.571178 0.603855 H\n0.583864 0.428822 0.896145 H\n0.916136 0.428822 0.396145 H\n0.416136 0.571178 0.103855 H\n0.140788 0.703615 0.497943 H\n0.640788 0.296385 0.002057 H\n0.859212 0.296385 0.502057 H\n0.359212 0.703615 0.997943 H\n0.248280 0.511526 0.561412 H\n0.748280 0.488474 0.938588 H\n0.751720 0.488474 0.438588 H\n0.251720 0.511526 0.061412 H\n0.266094 0.615109 0.772945 H\n0.613811 0.900774 0.942023 H\n0.886189 0.900774 0.442023 H\n0.386189 0.099226 0.057977 H\n0.050684 0.958984 0.661719 H\n0.113811 0.099226 0.557977 H\n0.949316 0.041016 0.338281 H\n0.449316 0.958984 0.161719 H\n0.198569 0.117293 0.657325 H\n0.698569 0.882707 0.842675 H\n0.801431 0.882707 0.342675 H\n0.301431 0.117293 0.157325 H\n0.100919 0.797302 0.256976 H\n0.600919 0.202698 0.243024 H\n0.899081 0.202698 0.743024 H\n0.399081 0.797302 0.756976 H\n0.072199 0.581083 0.220214 H\n0.572199 0.418917 0.279786 H\n0.927801 0.418917 0.779786 H\n0.427801 0.581083 0.720214 H\n0.233906 0.615109 0.272945 H\n0.733906 0.384891 0.227055 H\n0.766094 0.384891 0.727055 H\n0.550684 0.041016 0.838281 H\n0.353282 0.016314 0.124159 C\n0.853282 0.983686 0.375841 C\n0.646718 0.983686 0.875841 C\n0.146718 0.016314 0.624159 C\n0.348294 0.689989 0.726845 C\n0.848294 0.310011 0.773155 C\n0.651706 0.310011 0.273155 C\n0.151706 0.689989 0.226845 C\n0.177800 0.632933 0.565013 C\n0.677800 0.367067 0.934987 C\n0.822200 0.367067 0.434987 C\n0.322200 0.632933 0.065013 C\n0.268979 0.152687 0.362225 Cl\n0.768979 0.847313 0.137775 Cl\n0.731021 0.847313 0.637775 Cl\n0.231021 0.152687 0.862225 Cl\n0.474634 0.722351 0.379643 Cl\n0.974634 0.277649 0.120357 Cl\n0.525366 0.277649 0.620357 Cl\n0.025366 0.722351 0.879643 Cl\n0.592822 0.090394 0.450260 O\n0.407178 0.909606 0.549740 O\n0.907178 0.090394 0.950260 O\n0.092822 0.909606 0.049740 O\n",
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{
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"structure_string": "Na4 Cu20 Se8 Cl12 O32\n1.0\n6.494457 0.000000 0.000000\n0.000000 10.647795 0.000000\n0.000000 0.000000 18.071854\nNa Cu Se Cl O\n4 20 8 12 32\ndirect\n0.250000 0.764071 0.905566 Na\n0.250000 0.735929 0.405566 Na\n0.750000 0.235929 0.094434 Na\n0.750000 0.264071 0.594434 Na\n0.250000 0.000295 0.097677 Cu\n0.250000 0.499705 0.597677 Cu\n0.750000 0.999705 0.902323 Cu\n0.750000 0.500295 0.402323 Cu\n0.250000 0.502469 0.133477 Cu\n0.250000 0.997531 0.633477 Cu\n0.750000 0.497531 0.866523 Cu\n0.750000 0.002469 0.366523 Cu\n0.250000 0.218947 0.219808 Cu\n0.250000 0.281053 0.719808 Cu\n0.750000 0.781053 0.780192 Cu\n0.750000 0.718947 0.280192 Cu\n0.005005 0.959412 0.236642 Cu\n0.494995 0.540588 0.736642 Cu\n0.505005 0.040588 0.763358 Cu\n0.994995 0.459412 0.263358 Cu\n0.994995 0.040588 0.763358 Cu\n0.505005 0.459412 0.263358 Cu\n0.494995 0.959412 0.236642 Cu\n0.005005 0.540588 0.736642 Cu\n0.250000 0.076343 0.930817 Se\n0.250000 0.423657 0.430817 Se\n0.750000 0.923657 0.069183 Se\n0.750000 0.576343 0.569183 Se\n0.750000 0.583366 0.116726 Se\n0.750000 0.916634 0.616726 Se\n0.250000 0.416634 0.883274 Se\n0.250000 0.083366 0.383274 Se\n0.250000 0.244832 0.090228 Cl\n0.250000 0.255168 0.590228 Cl\n0.750000 0.755168 0.909772 Cl\n0.750000 0.744832 0.409772 Cl\n0.250000 0.630922 0.037126 Cl\n0.250000 0.869078 0.537126 Cl\n0.750000 0.369078 0.962874 Cl\n0.750000 0.130922 0.462874 Cl\n0.250000 0.736077 0.255013 Cl\n0.250000 0.763923 0.755013 Cl\n0.750000 0.263923 0.744987 Cl\n0.750000 0.236077 0.244987 Cl\n0.750000 0.898692 0.274490 O\n0.750000 0.601308 0.774490 O\n0.250000 0.101308 0.725510 O\n0.250000 0.398692 0.225510 O\n0.250000 0.040339 0.203412 O\n0.250000 0.459661 0.703412 O\n0.750000 0.959661 0.796588 O\n0.750000 0.540339 0.296588 O\n0.950000 0.489422 0.153170 O\n0.550000 0.010578 0.653170 O\n0.450000 0.510578 0.846830 O\n0.050000 0.989422 0.346830 O\n0.050000 0.510578 0.846830 O\n0.450000 0.989422 0.346830 O\n0.550000 0.489422 0.153170 O\n0.950000 0.010578 0.653170 O\n0.250000 0.953674 0.993411 O\n0.250000 0.546326 0.493411 O\n0.750000 0.046326 0.006589 O\n0.750000 0.453674 0.506589 O\n0.750000 0.713337 0.171447 O\n0.750000 0.786663 0.671447 O\n0.250000 0.286663 0.828553 O\n0.250000 0.213337 0.328553 O\n0.047412 0.024809 0.874011 O\n0.452588 0.475191 0.374011 O\n0.547412 0.975191 0.125989 O\n0.952588 0.524809 0.625989 O\n0.952588 0.975191 0.125989 O\n0.547412 0.524809 0.625989 O\n0.452588 0.024809 0.874011 O\n0.047412 0.475191 0.374011 O\n",
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}
]
}