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"results": [
{
"id": "mp-1236558",
"created_at": "2022-09-04T14:48:20.515534Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.732388 0.601235 -4.327175\n-1.628038 6.560185 -4.327175\n-0.324283 -0.454970 8.227719\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.286877 0.786877 0.500000 K\n0.786878 0.286878 0.500000 K\n0.582468 0.582468 0.000000 Ba\n0.333066 0.333066 0.000000 Li\n0.989303 0.989303 0.000000 Co\n0.180194 0.799548 0.000000 N\n0.799549 0.180195 0.000001 N\n0.202993 0.202994 0.427487 N\n0.775506 0.775506 0.572513 N\n0.145055 0.145056 0.999999 N\n0.836623 0.836623 0.000000 N\n0.638470 0.147027 0.803391 O\n0.835079 0.343637 0.196610 O\n0.147027 0.638470 0.803391 O\n0.343636 0.835079 0.196609 O\n0.309308 0.095969 0.000001 O\n0.618909 0.618910 0.413860 O\n0.887626 0.671046 0.000000 O\n0.671047 0.887626 0.000000 O\n0.829307 0.829307 0.489958 O\n0.339348 0.339348 0.510042 O\n0.205049 0.205050 0.586140 O\n0.095968 0.309307 0.000000 O\n",
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{
"id": "mp-560036",
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"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n-6.500545 6.500545 6.500545\n6.500545 -6.500545 6.500545\n6.500545 6.500545 -6.500545\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.000000 0.039443 0.500000 Li\n0.500000 0.000000 0.039443 Li\n0.039443 0.500000 0.000000 Li\n0.542867 0.500000 0.000000 Li\n0.500000 0.000000 0.542867 Li\n0.957133 0.957133 0.957133 Li\n0.460557 0.460557 0.460557 Li\n0.000000 0.542867 0.500000 Li\n0.163982 0.413982 0.750000 Ca\n0.844144 0.750000 0.594144 Ca\n0.905856 0.655856 0.250000 Ca\n0.594144 0.844144 0.750000 Ca\n0.413982 0.750000 0.163982 Ca\n0.336018 0.086018 0.250000 Ca\n0.750000 0.594144 0.844144 Ca\n0.250000 0.905856 0.655856 Ca\n0.250000 0.336018 0.086018 Ca\n0.750000 0.163982 0.413982 Ca\n0.655856 0.250000 0.905856 Ca\n0.086018 0.250000 0.336018 Ca\n0.464741 0.701127 0.424420 Be\n0.798873 0.263614 0.723294 Be\n0.040320 0.075580 0.776706 Be\n0.075580 0.776706 0.040320 Be\n0.424420 0.464741 0.701127 Be\n0.459680 0.236386 0.035259 Be\n0.701127 0.424420 0.464741 Be\n0.035259 0.459680 0.236386 Be\n0.263614 0.723294 0.798873 Be\n0.776706 0.040320 0.075580 Be\n0.723294 0.798873 0.263614 Be\n0.236386 0.035259 0.459680 Be\n0.956063 0.531600 0.735411 Si\n0.924463 0.203811 0.968400 Si\n0.968400 0.924463 0.203811 Si\n0.575537 0.543937 0.279348 Si\n0.543937 0.279348 0.575537 Si\n0.296189 0.220652 0.764589 Si\n0.531600 0.735411 0.956063 Si\n0.735411 0.956063 0.531600 Si\n0.220652 0.764589 0.296189 Si\n0.203811 0.968400 0.924463 Si\n0.764589 0.296189 0.220652 Si\n0.279348 0.575537 0.543937 Si\n0.638658 0.824073 0.548921 O\n0.675927 0.314585 0.724847 O\n0.360163 0.685536 0.910034 O\n0.314585 0.724847 0.675927 O\n0.775153 0.089737 0.951079 O\n0.861342 0.410263 0.185415 O\n0.910034 0.360163 0.685536 O\n0.903954 0.992197 0.612877 O\n0.992197 0.612877 0.903954 O\n0.049871 0.325373 0.139837 O\n0.380558 0.384796 0.790048 O\n0.174627 0.224498 0.814464 O\n0.548921 0.638658 0.824073 O\n0.275502 0.450129 0.589966 O\n0.685536 0.910034 0.360163 O\n0.115204 0.495762 0.405252 O\n0.495762 0.405252 0.115204 O\n0.612877 0.903954 0.992197 O\n0.088242 0.596046 0.208923 O\n0.325373 0.139837 0.049871 O\n0.909490 0.004238 0.119442 O\n0.951079 0.775153 0.089737 O\n0.411758 0.620680 0.507803 O\n0.790048 0.380558 0.384796 O\n0.384796 0.790048 0.380558 O\n0.094748 0.590510 0.709952 O\n0.208923 0.088242 0.596046 O\n0.410263 0.185415 0.861342 O\n0.450129 0.589966 0.275502 O\n0.709952 0.094748 0.590510 O\n0.185415 0.861342 0.410263 O\n0.620680 0.507803 0.411758 O\n0.879320 0.291077 0.887123 O\n0.596046 0.208923 0.088242 O\n0.089737 0.951079 0.775153 O\n0.405252 0.115204 0.495762 O\n0.507803 0.411758 0.620680 O\n0.119442 0.909490 0.004238 O\n0.224498 0.814464 0.174627 O\n0.589966 0.275502 0.450129 O\n0.291077 0.887123 0.879320 O\n0.139837 0.049871 0.325373 O\n0.590510 0.709952 0.094748 O\n0.724847 0.675927 0.314585 O\n0.824073 0.548921 0.638658 O\n0.814464 0.174627 0.224498 O\n0.004238 0.119442 0.909490 O\n0.887123 0.879320 0.291077 O\n0.000000 0.210031 0.500000 F\n0.710044 0.500000 0.000000 F\n0.500000 0.000000 0.710044 F\n0.000000 0.710044 0.500000 F\n0.210031 0.500000 0.000000 F\n0.500000 0.000000 0.210031 F\n0.289969 0.289969 0.289969 F\n0.789956 0.789956 0.789956 F\n",
"nsites": 100,
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"elements": [
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"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.8738079155762253,
"density_atomic": 0.091010332609343,
"volume": 1098.7763381685975,
"volume_molar": 6.616985772208654,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy": -736.94982926,
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"updated_at": "2021-11-28T01:38:52.242000Z",
"spacegroup": 199
},
{
"id": "mp-1196156",
"created_at": "2022-09-04T14:47:17.281071Z",
"structure_string": "Hg4 H32 C8 S8 N16 Cl16\n1.0\n15.116684 0.000000 0.000000\n0.000000 8.781881 0.000000\n0.000000 6.105413 10.289171\nHg H C S N Cl\n4 32 8 8 16 16\ndirect\n0.979970 0.285035 0.822814 Hg\n0.520030 0.285035 0.322814 Hg\n0.020030 0.714965 0.177186 Hg\n0.479970 0.714965 0.677186 Hg\n0.901048 0.753196 0.902574 H\n0.598952 0.753196 0.402574 H\n0.098952 0.246804 0.097426 H\n0.401048 0.246804 0.597426 H\n0.835048 0.899630 0.925706 H\n0.664952 0.899630 0.425706 H\n0.164952 0.100370 0.074294 H\n0.335048 0.100370 0.574294 H\n0.862461 0.448615 0.004866 H\n0.637539 0.448615 0.504866 H\n0.137539 0.551385 0.995134 H\n0.362461 0.551385 0.495134 H\n0.766741 0.376726 0.103715 H\n0.733259 0.376726 0.603715 H\n0.233259 0.623274 0.896285 H\n0.266741 0.623274 0.396285 H\n0.582179 0.275342 0.879364 H\n0.917821 0.275342 0.379364 H\n0.417821 0.724658 0.120636 H\n0.082179 0.724658 0.620636 H\n0.642976 0.207132 0.023939 H\n0.857024 0.207132 0.523939 H\n0.357024 0.792868 0.976061 H\n0.142976 0.792868 0.476061 H\n0.562424 0.076888 0.807723 H\n0.937576 0.076888 0.307723 H\n0.437576 0.923112 0.192277 H\n0.062424 0.923112 0.692277 H\n0.616877 0.871070 0.882182 H\n0.883123 0.871070 0.382182 H\n0.383123 0.128930 0.117818 H\n0.116877 0.128930 0.617818 H\n0.795384 0.639091 0.020988 C\n0.704616 0.639091 0.520988 C\n0.204616 0.360909 0.979012 C\n0.295384 0.360909 0.479012 C\n0.640907 0.033446 0.957812 C\n0.859093 0.033446 0.457812 C\n0.359093 0.966554 0.042188 C\n0.140907 0.966554 0.542188 C\n0.699902 0.655995 0.102001 S\n0.800098 0.655995 0.602001 S\n0.300098 0.344005 0.897999 S\n0.199902 0.344005 0.397999 S\n0.717261 0.897990 0.081902 S\n0.782739 0.897990 0.581902 S\n0.282739 0.102010 0.918098 S\n0.217261 0.102010 0.418098 S\n0.848328 0.773201 0.947796 N\n0.651672 0.773201 0.447796 N\n0.151672 0.226799 0.052204 N\n0.348328 0.226799 0.552204 N\n0.809109 0.477874 0.043086 N\n0.690891 0.477874 0.543086 N\n0.190891 0.522126 0.956914 N\n0.309109 0.522126 0.456914 N\n0.624555 0.186118 0.950019 N\n0.875445 0.186118 0.450019 N\n0.375445 0.813882 0.049981 N\n0.124555 0.813882 0.549981 N\n0.604877 0.989068 0.877711 N\n0.895123 0.989068 0.377711 N\n0.395123 0.010932 0.122289 N\n0.104877 0.010932 0.622289 N\n0.841068 0.208669 0.714116 Cl\n0.658932 0.208669 0.214116 Cl\n0.158932 0.791331 0.285884 Cl\n0.341068 0.791331 0.785884 Cl\n0.922535 0.137883 0.044165 Cl\n0.577465 0.137883 0.544165 Cl\n0.077465 0.862117 0.955835 Cl\n0.422535 0.862117 0.455835 Cl\n0.103333 0.348416 0.674599 Cl\n0.396667 0.348416 0.174599 Cl\n0.896667 0.651584 0.325401 Cl\n0.603333 0.651584 0.825401 Cl\n0.974926 0.630812 0.782680 Cl\n0.525074 0.630812 0.282680 Cl\n0.025074 0.369188 0.217320 Cl\n0.474926 0.369188 0.717320 Cl\n",
"nsites": 84,
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"elements": [
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"C",
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],
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"density": 2.405343585748987,
"density_atomic": 0.061497125799057195,
"volume": 1365.9174946561127,
"volume_molar": 9.792556451625785,
"formula_full": "Hg4 H32 C8 S8 N16 Cl16",
"formula_reduced": "HgH8C2S2(NCl)4",
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"updated_at": "2021-11-28T01:38:02.808000Z",
"spacegroup": 14
},
{
"id": "mp-1203992",
"created_at": "2022-09-04T14:48:20.318646Z",
"structure_string": "Tb4 H8 C8 S4 N4 O36\n1.0\n8.726311 0.000000 0.000000\n0.000000 6.642055 0.000000\n0.000000 6.125172 14.219066\nTb H C S N O\n4 8 8 4 4 36\ndirect\n0.734597 0.331214 0.416748 Tb\n0.765403 0.331214 0.916748 Tb\n0.265403 0.668786 0.583252 Tb\n0.234597 0.668786 0.083252 Tb\n0.894771 0.195667 0.596504 H\n0.605229 0.195667 0.096504 H\n0.105229 0.804333 0.403496 H\n0.394771 0.804333 0.903496 H\n0.037334 0.248889 0.531123 H\n0.462666 0.248889 0.031123 H\n0.962666 0.751111 0.468877 H\n0.537334 0.751111 0.968877 H\n0.025138 0.613790 0.272973 C\n0.474862 0.613790 0.772973 C\n0.974862 0.386210 0.727027 C\n0.525138 0.386210 0.227027 C\n0.020049 0.338724 0.263974 C\n0.479951 0.338724 0.763974 C\n0.979951 0.661276 0.736026 C\n0.520049 0.661276 0.236026 C\n0.334073 0.267691 0.472928 S\n0.165927 0.267691 0.972928 S\n0.665927 0.732309 0.527072 S\n0.834073 0.732309 0.027072 S\n0.829851 0.051553 0.181183 N\n0.670149 0.051553 0.681183 N\n0.170149 0.948447 0.818817 N\n0.329851 0.948447 0.318817 N\n0.504380 0.276731 0.483316 O\n0.995620 0.276731 0.983316 O\n0.495620 0.723269 0.516684 O\n0.004380 0.723269 0.016684 O\n0.259404 0.414895 0.513257 O\n0.240596 0.414895 0.013257 O\n0.740596 0.585105 0.486743 O\n0.759404 0.585105 0.986743 O\n0.291398 0.335518 0.374159 O\n0.208602 0.335518 0.874159 O\n0.708602 0.664482 0.625841 O\n0.791398 0.664482 0.125841 O\n0.280058 0.041156 0.530888 O\n0.219942 0.041156 0.030888 O\n0.719942 0.958844 0.469112 O\n0.780058 0.958844 0.969112 O\n0.939302 0.610852 0.336446 O\n0.560698 0.610852 0.836446 O\n0.060698 0.389148 0.663554 O\n0.439302 0.389148 0.163554 O\n0.932960 0.218799 0.324159 O\n0.567040 0.218799 0.824159 O\n0.067040 0.781201 0.675841 O\n0.432960 0.781201 0.175841 O\n0.104700 0.343474 0.200103 O\n0.395300 0.343474 0.700103 O\n0.895300 0.656526 0.799897 O\n0.604700 0.656526 0.299897 O\n0.114090 0.735382 0.214765 O\n0.385910 0.735382 0.714765 O\n0.885910 0.264618 0.785235 O\n0.614090 0.264618 0.285235 O\n0.928182 0.210686 0.534178 O\n0.571818 0.210686 0.034178 O\n0.071818 0.789314 0.465822 O\n0.428182 0.789314 0.965822 O\n",
"nsites": 64,
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],
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"density": 3.022523144952071,
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"volume": 824.1461315659462,
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"formula_full": "Tb4 H8 C8 S4 N4 O36",
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"updated_at": "2021-11-28T01:38:43.216000Z",
"spacegroup": 14
},
{
"id": "mp-1228495",
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"structure_string": "Ba2 Nb1 Cu2 Pb2 Cl1 O8\n1.0\n2.833706 -2.838389 0.000000\n2.833706 2.838389 0.000000\n0.000000 0.000000 15.948873\nBa Nb Cu Pb Cl O\n2 1 2 2 1 8\ndirect\n0.500816 0.500816 0.349051 Ba\n0.500816 0.500816 0.650949 Ba\n0.987523 0.987523 0.500000 Nb\n0.999945 0.999945 0.222143 Cu\n0.999945 0.999945 0.777857 Cu\n0.499899 0.499899 0.119035 Pb\n0.499899 0.499899 0.880965 Pb\n0.999770 0.999770 0.000000 Cl\n0.999347 0.499793 0.211043 O\n0.499793 0.999347 0.211043 O\n0.999347 0.499793 0.788957 O\n0.499793 0.999347 0.788957 O\n0.993448 0.993448 0.374729 O\n0.993448 0.993448 0.625271 O\n0.954638 0.478571 0.500000 O\n0.478571 0.954638 0.500000 O\n",
"nsites": 16,
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"formula_full": "Ba2 Nb1 Cu2 Pb2 Cl1 O8",
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{
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},
{
"id": "mp-773018",
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"structure_string": "Li2 Mg1 Cr3 Se3 S3 O24\n1.0\n8.540899 0.000000 0.000000\n4.174282 7.477161 0.000000\n4.172982 2.292878 7.733092\nLi Mg Cr Se S O\n2 1 3 3 3 24\ndirect\n0.769218 0.169637 0.634056 Li\n0.422054 0.760730 0.624058 Li\n0.167320 0.152510 0.541110 Mg\n0.845255 0.849344 0.452319 Cr\n0.644692 0.654137 0.068680 Cr\n0.351855 0.351813 0.931863 Cr\n0.945681 0.254893 0.252338 Se\n0.757768 0.458539 0.751653 Se\n0.256354 0.544644 0.246279 Se\n0.470235 0.030964 0.750320 S\n0.546641 0.954034 0.253968 S\n0.030172 0.756674 0.743464 S\n0.977199 0.032049 0.293533 O\n0.960098 0.275140 0.421452 O\n0.980033 0.321410 0.704811 O\n0.659274 0.024466 0.608004 O\n0.508054 0.101779 0.099722 O\n0.728642 0.402210 0.242223 O\n0.352195 0.996713 0.697246 O\n0.620109 0.365086 0.758182 O\n0.688680 0.484663 0.944568 O\n0.894802 0.701726 0.914261 O\n0.383168 0.219792 0.769708 O\n0.700110 0.670193 0.602378 O\n0.302315 0.338303 0.391432 O\n0.636085 0.765364 0.226392 O\n0.105720 0.302738 0.066755 O\n0.301243 0.531155 0.052631 O\n0.385234 0.655244 0.226941 O\n0.679604 0.977907 0.299174 O\n0.226361 0.643814 0.747991 O\n0.503467 0.888738 0.911652 O\n0.368988 0.955949 0.405373 O\n0.026924 0.680183 0.300350 O\n0.007499 0.719946 0.608420 O\n0.999251 0.958213 0.697493 O\n",
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{
"id": "mp-772559",
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"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n5.011755 0.000000 0.000000\n-0.333407 8.648422 0.000000\n-0.018838 -0.155988 13.306189\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.751889 0.912050 0.376575 Na\n0.252791 0.752977 0.999319 Na\n0.746191 0.916353 0.864043 Li\n0.229140 0.729734 0.761758 Li\n0.224238 0.733234 0.488983 Li\n0.223137 0.727648 0.267722 Li\n0.770878 0.267782 0.734949 Li\n0.774571 0.264197 0.512151 Li\n0.772773 0.264364 0.240080 Li\n0.770549 0.265566 0.013199 Li\n0.257675 0.089902 0.131848 Li\n0.258441 0.085070 0.626623 Li\n0.773857 0.646229 0.626654 Mn\n0.772510 0.643350 0.126238 Mn\n0.223154 0.353070 0.874514 Mn\n0.229000 0.351326 0.375486 Mn\n0.712253 0.583495 0.375524 P\n0.707445 0.591155 0.872656 P\n0.287241 0.409009 0.626047 P\n0.286512 0.406600 0.126310 P\n0.726959 0.960439 0.622603 C\n0.731172 0.960945 0.127749 C\n0.265978 0.046739 0.375674 C\n0.279476 0.042902 0.868387 C\n0.347283 0.900123 0.858688 O\n0.278312 0.896278 0.376427 O\n0.977925 0.921317 0.126057 O\n0.974547 0.921322 0.622462 O\n0.539485 0.855542 0.132772 O\n0.536092 0.853795 0.620296 O\n0.782621 0.686332 0.968991 O\n0.828067 0.689082 0.784878 O\n0.824880 0.673595 0.468682 O\n0.819420 0.675666 0.283689 O\n0.396958 0.579324 0.861708 O\n0.399055 0.584194 0.376466 O\n0.195751 0.578974 0.627203 O\n0.192436 0.575395 0.132914 O\n0.808291 0.423518 0.874561 O\n0.796325 0.412822 0.373095 O\n0.600519 0.415796 0.627155 O\n0.599297 0.414262 0.123835 O\n0.178227 0.311966 0.715772 O\n0.183151 0.315981 0.532594 O\n0.188372 0.306945 0.216543 O\n0.174462 0.316921 0.032816 O\n0.468088 0.150809 0.874810 O\n0.482190 0.134335 0.375598 O\n0.030592 0.078976 0.872004 O\n0.037050 0.111487 0.374879 O\n0.668614 0.105919 0.125220 O\n0.664161 0.105190 0.624790 O\n",
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{
"id": "mp-698125",
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"structure_string": "Np2 H32 C8 N16 Cl2 O12\n1.0\n6.114212 5.321894 0.000000\n-6.114212 5.321894 0.000000\n0.000000 1.844027 11.650921\nNp H C N Cl O\n2 32 8 16 2 12\ndirect\n0.220283 0.779717 0.750000 Np\n0.779717 0.220283 0.250000 Np\n0.836749 0.819994 0.835359 H\n0.180006 0.163251 0.664641 H\n0.163251 0.180006 0.164641 H\n0.819994 0.836749 0.335359 H\n0.647059 0.875446 0.794185 H\n0.124554 0.352941 0.705815 H\n0.352941 0.124554 0.205815 H\n0.875446 0.647059 0.294185 H\n0.826276 0.012535 0.507102 H\n0.987465 0.173724 0.992898 H\n0.173724 0.987465 0.492898 H\n0.012535 0.826276 0.007102 H\n0.641190 0.985304 0.605901 H\n0.014696 0.358810 0.894099 H\n0.358810 0.014696 0.394099 H\n0.985304 0.641190 0.105901 H\n0.084624 0.420481 0.440044 H\n0.579519 0.915376 0.059956 H\n0.915376 0.579519 0.559956 H\n0.420481 0.084624 0.940044 H\n0.283527 0.455941 0.357981 H\n0.544059 0.716473 0.142019 H\n0.716473 0.544059 0.642019 H\n0.455941 0.283527 0.857981 H\n0.462401 0.765008 0.512941 H\n0.234992 0.537599 0.987059 H\n0.537599 0.234992 0.487059 H\n0.765008 0.462401 0.012941 H\n0.490504 0.652238 0.393533 H\n0.347762 0.509496 0.106467 H\n0.509496 0.347762 0.606467 H\n0.652238 0.490504 0.893533 H\n0.850285 0.909241 0.667658 C\n0.090759 0.149715 0.832342 C\n0.149715 0.090759 0.332342 C\n0.909241 0.850285 0.167658 C\n0.262431 0.593875 0.493512 C\n0.406125 0.737569 0.006488 C\n0.737569 0.406125 0.506488 C\n0.593875 0.262431 0.993512 C\n0.771601 0.870717 0.775489 N\n0.129283 0.228399 0.724511 N\n0.228399 0.129283 0.224511 N\n0.870717 0.771601 0.275489 N\n0.762201 0.966552 0.585360 N\n0.033448 0.237799 0.914640 N\n0.237799 0.033448 0.414640 N\n0.966552 0.762201 0.085360 N\n0.206646 0.476633 0.427608 N\n0.523367 0.793354 0.072392 N\n0.793354 0.523367 0.572392 N\n0.476633 0.206646 0.927608 N\n0.415511 0.683747 0.460282 N\n0.316253 0.584489 0.039718 N\n0.584489 0.316253 0.539718 N\n0.683747 0.415511 0.960282 N\n0.456831 0.543169 0.750000 Cl\n0.543169 0.456831 0.250000 Cl\n0.062071 0.621863 0.842256 O\n0.378137 0.937929 0.657744 O\n0.937929 0.378137 0.157744 O\n0.621863 0.062071 0.342256 O\n0.003351 0.891368 0.643772 O\n0.108632 0.996649 0.856228 O\n0.996649 0.108632 0.356228 O\n0.891368 0.003351 0.143772 O\n0.172215 0.618419 0.583734 O\n0.381581 0.827785 0.916266 O\n0.827785 0.381581 0.416266 O\n0.618419 0.172215 0.083734 O\n",
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]
}