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{
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"results": [
{
"id": "mp-1223707",
"created_at": "2022-09-04T14:47:43.412549Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn2 Fe2 Si16 O48\n1.0\n6.380494 8.316912 0.000000\n-6.380494 8.316912 0.000000\n0.000000 4.386832 9.146573\nK Na Li Ti Mn Fe Si O\n2 4 2 4 2 2 16 48\ndirect\n0.418311 0.580565 0.750271 K\n0.580565 0.418311 0.250271 K\n0.936818 0.537592 0.802394 Na\n0.463808 0.065056 0.691165 Na\n0.065056 0.463808 0.191165 Na\n0.537592 0.936818 0.302394 Na\n0.935919 0.068154 0.745499 Li\n0.068154 0.935919 0.245499 Li\n0.141967 0.035898 0.881539 Ti\n0.035898 0.141967 0.381539 Ti\n0.664281 0.019464 0.896252 Ti\n0.019464 0.664281 0.396252 Ti\n0.966515 0.853274 0.615767 Mn\n0.853274 0.966515 0.115767 Mn\n0.977649 0.343554 0.598932 Fe\n0.343554 0.977649 0.098932 Fe\n0.260584 0.449631 0.558529 Si\n0.552848 0.738724 0.940374 Si\n0.738724 0.552848 0.440374 Si\n0.449631 0.260584 0.058529 Si\n0.252568 0.959679 0.579542 Si\n0.045139 0.744152 0.918824 Si\n0.744152 0.045139 0.418824 Si\n0.959679 0.252568 0.079542 Si\n0.705325 0.752502 0.609542 Si\n0.244219 0.295774 0.888741 Si\n0.295774 0.244219 0.388741 Si\n0.752502 0.705325 0.109542 Si\n0.708554 0.247590 0.583674 Si\n0.749480 0.295538 0.916116 Si\n0.295538 0.749480 0.416116 Si\n0.247590 0.708554 0.083674 Si\n0.812424 0.392950 0.757812 O\n0.610594 0.181675 0.747288 O\n0.181675 0.610594 0.247288 O\n0.392950 0.812424 0.257812 O\n0.094885 0.007252 0.566724 O\n0.011569 0.906402 0.921686 O\n0.906402 0.011569 0.421686 O\n0.007252 0.094885 0.066724 O\n0.873149 0.212184 0.564325 O\n0.776374 0.129916 0.928150 O\n0.129916 0.776374 0.428150 O\n0.212184 0.873149 0.064325 O\n0.290550 0.388862 0.719895 O\n0.610634 0.709530 0.779213 O\n0.709530 0.610634 0.279213 O\n0.388862 0.290550 0.219895 O\n0.061393 0.715487 0.769304 O\n0.274253 0.944309 0.736734 O\n0.944309 0.274253 0.236734 O\n0.715487 0.061393 0.269304 O\n0.100016 0.489123 0.566026 O\n0.523306 0.903168 0.924191 O\n0.903168 0.523306 0.424191 O\n0.489123 0.100016 0.066026 O\n0.322952 0.816400 0.531326 O\n0.184153 0.667258 0.976360 O\n0.667258 0.184153 0.476360 O\n0.816400 0.322952 0.031326 O\n0.661286 0.417010 0.525215 O\n0.580633 0.344972 0.977528 O\n0.344972 0.580633 0.477528 O\n0.417010 0.661286 0.025215 O\n0.659770 0.919763 0.547167 O\n0.079033 0.347754 0.958134 O\n0.347754 0.079033 0.458134 O\n0.919763 0.659770 0.047167 O\n0.655050 0.672091 0.525954 O\n0.328163 0.338662 0.973996 O\n0.338662 0.328163 0.473996 O\n0.672091 0.655050 0.025954 O\n0.869109 0.708928 0.589999 O\n0.278708 0.131706 0.901502 O\n0.131706 0.278708 0.401502 O\n0.708928 0.869109 0.089999 O\n0.073756 0.172381 0.756981 O\n0.798140 0.941186 0.777330 O\n0.941186 0.798140 0.277330 O\n0.172381 0.073756 0.256981 O\n",
"nsites": 80,
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"elements": [
"K",
"Na",
"Li",
"Ti",
"Mn",
"Fe",
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"O"
],
"chemical_system": "Fe-K-Li-Mn-Na-O-Si-Ti",
"density": 3.1037015155838357,
"density_atomic": 0.08241099838587654,
"volume": 970.7442157830994,
"volume_molar": 7.3074478867520485,
"formula_full": "K2 Na4 Li2 Ti4 Mn2 Fe2 Si16 O48",
"formula_reduced": "KNa2LiTi2MnFe(SiO3)8",
"formula_anonymous": "ABCDE2F2G8H24",
"energy": -644.6206112599999,
"energy_per_atom": -8.05775764075,
"energy_above_hull": null,
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"band_gap": 2.1473,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.085000Z",
"spacegroup": 9
},
{
"id": "mp-562835",
"created_at": "2022-09-04T14:45:14.806621Z",
"structure_string": "Ga2 Co2 P2 H36 C18 N2 Cl4 O6\n1.0\n11.661629 0.000000 0.000000\n0.000000 7.628248 0.000000\n0.000000 2.177093 10.572802\nGa Co P H C N Cl O\n2 2 2 36 18 2 4 6\ndirect\n0.750000 0.213034 0.808859 Ga\n0.250000 0.786966 0.191141 Ga\n0.250000 0.713234 0.414612 Co\n0.750000 0.286766 0.585388 Co\n0.750000 0.323342 0.378755 P\n0.250000 0.676658 0.621245 P\n0.430685 0.090736 0.119882 H\n0.750000 0.761457 0.072432 H\n0.069315 0.090736 0.119882 H\n0.750000 0.151984 0.213142 H\n0.854545 0.702545 0.891831 H\n0.930685 0.909264 0.880118 H\n0.673509 0.038090 0.350217 H\n0.853240 0.863266 0.746403 H\n0.146760 0.136734 0.253597 H\n0.870866 0.585009 0.318406 H\n0.173509 0.961910 0.649783 H\n0.326922 0.032174 0.938704 H\n0.173078 0.032174 0.938704 H\n0.546980 0.384961 0.340404 H\n0.953020 0.384961 0.340404 H\n0.826491 0.038090 0.350217 H\n0.370866 0.414991 0.681594 H\n0.250000 0.238543 0.927568 H\n0.826922 0.967826 0.061296 H\n0.145455 0.297455 0.108169 H\n0.673078 0.967826 0.061296 H\n0.370952 0.547781 0.800939 H\n0.046980 0.615039 0.659596 H\n0.353240 0.136734 0.253597 H\n0.870952 0.452219 0.199061 H\n0.629048 0.452219 0.199061 H\n0.354545 0.297455 0.108169 H\n0.569315 0.909264 0.880118 H\n0.645455 0.702545 0.891831 H\n0.629134 0.585009 0.318406 H\n0.250000 0.848016 0.786858 H\n0.646760 0.863266 0.746403 H\n0.326491 0.961910 0.649783 H\n0.129048 0.547781 0.800939 H\n0.453020 0.615039 0.659596 H\n0.129134 0.414991 0.681594 H\n0.250000 0.486046 0.408393 C\n0.627354 0.447896 0.301459 C\n0.353978 0.153391 0.150417 C\n0.146022 0.153391 0.150417 C\n0.127354 0.552104 0.698541 C\n0.886830 0.191520 0.597982 C\n0.646022 0.846609 0.849583 C\n0.750000 0.117735 0.317085 C\n0.750000 0.905653 0.030828 C\n0.372646 0.552104 0.698541 C\n0.750000 0.513954 0.591607 C\n0.113170 0.808480 0.402018 C\n0.250000 0.882265 0.682915 C\n0.853978 0.846609 0.849583 C\n0.386830 0.808480 0.402018 C\n0.613170 0.191520 0.597982 C\n0.872646 0.447896 0.301459 C\n0.250000 0.094347 0.969172 C\n0.250000 0.068382 0.109076 N\n0.750000 0.931618 0.890924 N\n0.598076 0.296317 0.911933 Cl\n0.098076 0.703683 0.088067 Cl\n0.401924 0.703683 0.088067 Cl\n0.901924 0.296317 0.911933 Cl\n0.250000 0.332559 0.409617 O\n0.518419 0.140109 0.601117 O\n0.018419 0.859891 0.398883 O\n0.981581 0.140109 0.601117 O\n0.481581 0.859891 0.398883 O\n0.750000 0.667441 0.590383 O\n",
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-Cl-Co-Ga-H-N-O-P",
"density": 1.478737143570802,
"density_atomic": 0.07655232276802909,
"volume": 940.5331856249004,
"volume_molar": 7.866698935117165,
"formula_full": "Ga2 Co2 P2 H36 C18 N2 Cl4 O6",
"formula_reduced": "GaCoPH18C9NCl2O3",
"formula_anonymous": "ABCDE2F3G9H18",
"energy": -405.56545998,
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"updated_at": "2021-11-28T01:36:55.306000Z",
"spacegroup": 11
},
{
"id": "mp-1221604",
"created_at": "2022-09-04T14:45:41.731173Z",
"structure_string": "Na4 Ca2 Mn2 Al4 P4 H4 O20 F8\n1.0\n5.254078 0.035879 5.134837\n-5.237324 -7.217454 1.780202\n5.211671 -7.217452 -1.854034\nNa Ca Mn Al P H O F\n4 2 2 4 4 4 20 8\ndirect\n0.962640 0.621080 0.132620 Na\n0.962640 0.121080 0.632620 Na\n0.037360 0.878920 0.367380 Na\n0.037360 0.378920 0.867380 Na\n0.500000 0.250000 0.250000 Ca\n0.500000 0.750000 0.750000 Ca\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.250000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.362370 0.079530 0.678758 P\n0.362370 0.579530 0.178758 P\n0.637630 0.420470 0.821242 P\n0.637630 0.920470 0.321242 P\n0.769291 0.271540 0.478694 H\n0.769291 0.771540 0.978694 H\n0.230709 0.228460 0.021306 H\n0.230709 0.728460 0.521306 H\n0.919308 0.817928 0.931100 O\n0.919308 0.317928 0.431100 O\n0.080692 0.682072 0.568900 O\n0.080692 0.182072 0.068900 O\n0.505106 0.512655 0.253731 O\n0.505106 0.012655 0.753731 O\n0.494894 0.987345 0.246269 O\n0.494894 0.487345 0.746269 O\n0.232766 0.945678 0.631583 O\n0.232766 0.445678 0.131583 O\n0.782093 0.378354 0.696158 O\n0.782093 0.878354 0.196158 O\n0.767234 0.554322 0.868417 O\n0.767234 0.054322 0.368417 O\n0.217907 0.121646 0.803842 O\n0.217907 0.621646 0.303842 O\n0.485534 0.236955 0.523126 O\n0.485534 0.736955 0.023126 O\n0.514466 0.263045 0.976874 O\n0.514466 0.763045 0.476874 O\n0.152108 0.151728 0.346509 F\n0.152108 0.651728 0.846509 F\n0.834792 0.089062 0.908022 F\n0.834792 0.589062 0.408022 F\n0.847892 0.348272 0.153491 F\n0.847892 0.848272 0.653491 F\n0.165208 0.410938 0.591978 F\n0.165208 0.910938 0.091978 F\n",
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],
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"volume_molar": 6.587255620862845,
"formula_full": "Na4 Ca2 Mn2 Al4 P4 H4 O20 F8",
"formula_reduced": "Na2CaMnAl2P2H2(O5F2)2",
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"updated_at": "2021-11-28T01:37:17.004000Z",
"spacegroup": 2
},
{
"id": "mp-1224604",
"created_at": "2022-09-04T14:40:06.428812Z",
"structure_string": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48\n1.0\n10.117259 0.000000 0.000000\n3.542755 9.900338 0.000000\n3.520129 1.624428 9.775165\nK Na Li Ti Mn Fe Si O\n2 4 2 4 3 1 16 48\ndirect\n0.249821 0.431555 0.568097 K\n0.750285 0.567796 0.432047 K\n0.698032 0.051422 0.472524 Na\n0.802032 0.527435 0.948470 Na\n0.301974 0.948712 0.527181 Na\n0.198208 0.472459 0.051693 Na\n0.248818 0.926970 0.075446 Li\n0.750125 0.073116 0.926412 Li\n0.379646 0.143736 0.035408 Ti\n0.119678 0.965718 0.855815 Ti\n0.619780 0.855911 0.965267 Ti\n0.880967 0.033961 0.144286 Ti\n0.402003 0.655075 0.026661 Mn\n0.903764 0.026891 0.652691 Mn\n0.598003 0.345370 0.972950 Mn\n0.097011 0.971135 0.345814 Fe\n0.107478 0.706955 0.756307 Si\n0.392415 0.244056 0.293177 Si\n0.892677 0.292578 0.244254 Si\n0.607835 0.756059 0.706750 Si\n0.935594 0.742631 0.549891 Si\n0.564047 0.450194 0.257859 Si\n0.065391 0.255786 0.448834 Si\n0.435513 0.550323 0.742392 Si\n0.081173 0.251660 0.955870 Si\n0.418566 0.044328 0.748365 Si\n0.918672 0.748481 0.044359 Si\n0.581452 0.955825 0.251863 Si\n0.418034 0.750661 0.296333 Si\n0.080988 0.703854 0.251190 Si\n0.581301 0.250514 0.703166 Si\n0.919091 0.296204 0.749008 Si\n0.019884 0.667884 0.671866 O\n0.479501 0.328733 0.332672 O\n0.980046 0.332799 0.327785 O\n0.520122 0.671870 0.667494 O\n0.905185 0.129013 0.274049 O\n0.598215 0.726730 0.869175 O\n0.097865 0.869246 0.727014 O\n0.401948 0.273176 0.130902 O\n0.261004 0.812277 0.395981 O\n0.237065 0.602379 0.193131 O\n0.736765 0.192636 0.601154 O\n0.763457 0.398539 0.806502 O\n0.063061 0.869168 0.213174 O\n0.435900 0.788202 0.131435 O\n0.936150 0.130918 0.787857 O\n0.564159 0.212228 0.868376 O\n0.256365 0.072652 0.168343 O\n0.242949 0.832159 0.927534 O\n0.743324 0.926616 0.832249 O\n0.756953 0.168226 0.073813 O\n0.240988 0.268476 0.939995 O\n0.258614 0.060302 0.731578 O\n0.758733 0.731563 0.060693 O\n0.741558 0.939440 0.268375 O\n0.069304 0.092269 0.997229 O\n0.430605 0.002657 0.907743 O\n0.930390 0.907915 0.002993 O\n0.569477 0.997174 0.092501 O\n0.773606 0.712713 0.609762 O\n0.726234 0.389165 0.288280 O\n0.226720 0.287224 0.390085 O\n0.273575 0.610223 0.711829 O\n0.920157 0.903743 0.511988 O\n0.580792 0.486703 0.096634 O\n0.081182 0.094940 0.484123 O\n0.419069 0.513784 0.903558 O\n0.035925 0.658930 0.921726 O\n0.464673 0.078534 0.341282 O\n0.963514 0.340771 0.078726 O\n0.535854 0.921641 0.658866 O\n0.965300 0.672030 0.185669 O\n0.533969 0.814792 0.329265 O\n0.034820 0.328459 0.814377 O\n0.464955 0.185605 0.671407 O\n0.017855 0.658660 0.420528 O\n0.480994 0.581023 0.341017 O\n0.983439 0.338243 0.579644 O\n0.517407 0.420198 0.659235 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.075605519502979,
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"volume": 979.1224006021891,
"volume_molar": 7.370516147119365,
"formula_full": "K2 Na4 Li2 Ti4 Mn3 Fe1 Si16 O48",
"formula_reduced": "K2Na4Li2Ti4Mn3Fe(SiO3)16",
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},
{
"id": "mp-1221055",
"created_at": "2022-09-04T14:39:09.595008Z",
"structure_string": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31\n1.0\n8.056804 5.246609 0.000000\n-8.056804 5.246609 0.000000\n0.000000 3.333558 6.415584\nNa Mg Al V Si B H O\n1 2 6 1 6 3 3 31\ndirect\n0.995467 0.995467 0.779790 Na\n0.998597 0.815952 0.426230 Mg\n0.815952 0.998597 0.426230 Mg\n0.560115 0.332173 0.093321 Al\n0.775415 0.443288 0.651999 Al\n0.668595 0.224824 0.427305 Al\n0.443288 0.775415 0.651999 Al\n0.332173 0.560115 0.093321 Al\n0.224824 0.668595 0.427305 Al\n0.178458 0.178458 0.243546 V\n0.382387 0.192897 0.807959 Si\n0.810803 0.617161 0.193042 Si\n0.806451 0.188795 0.004358 Si\n0.617161 0.810803 0.193042 Si\n0.192897 0.382387 0.807959 Si\n0.188795 0.806451 0.004358 Si\n0.333094 0.000951 0.440278 B\n0.668702 0.668702 0.772614 B\n0.000951 0.333094 0.440278 B\n0.383655 0.383655 0.367965 H\n0.999780 0.615290 0.753314 H\n0.615290 0.999780 0.753314 H\n0.571279 0.283802 0.635557 O\n0.713291 0.428859 0.206595 O\n0.715033 0.286004 0.920064 O\n0.428859 0.713291 0.206595 O\n0.283802 0.571279 0.635557 O\n0.286004 0.715033 0.920064 O\n0.484077 0.149239 0.350410 O\n0.665012 0.516140 0.835384 O\n0.851606 0.333608 0.501855 O\n0.516140 0.665012 0.835384 O\n0.149239 0.484077 0.350410 O\n0.333608 0.851606 0.501855 O\n0.187945 0.001580 0.462109 O\n0.812716 0.812716 0.649989 O\n0.001580 0.187945 0.462109 O\n0.281724 0.281724 0.721679 O\n0.000074 0.719604 0.004651 O\n0.719604 0.000074 0.004651 O\n0.280128 0.999736 0.836195 O\n0.719963 0.719963 0.117612 O\n0.999736 0.280128 0.836195 O\n0.009611 0.009611 0.215160 O\n0.386509 0.204983 0.026902 O\n0.818447 0.612470 0.414475 O\n0.794923 0.181934 0.233044 O\n0.612470 0.818447 0.414475 O\n0.204983 0.386509 0.026902 O\n0.181934 0.794923 0.233044 O\n0.395352 0.395352 0.225635 O\n0.000021 0.601550 0.623909 O\n0.601550 0.000021 0.623909 O\n",
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],
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},
{
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},
{
"id": "mp-1215061",
"created_at": "2022-09-04T14:43:41.522059Z",
"structure_string": "Ba4 Na2 Ti4 Mn2 Re4 Si16 H2 O52 F2\n1.0\n4.913552 -5.383477 0.000000\n4.913552 5.383477 0.000000\n0.000000 0.000000 21.343984\nBa Na Ti Mn Re Si H O F\n4 2 4 2 4 16 2 52 2\ndirect\n0.384476 0.560272 0.250000 Ba\n0.560272 0.384476 0.750000 Ba\n0.916325 0.983177 0.250000 Ba\n0.983177 0.916325 0.750000 Ba\n0.953866 0.953866 0.000000 Na\n0.953866 0.953866 0.500000 Na\n0.876801 0.499494 0.185811 Ti\n0.499494 0.876801 0.814189 Ti\n0.499494 0.876801 0.685811 Ti\n0.876801 0.499494 0.314189 Ti\n0.321765 0.321765 0.000000 Mn\n0.321765 0.321765 0.500000 Mn\n0.920595 0.460330 0.023869 Re\n0.460330 0.920595 0.976131 Re\n0.460330 0.920595 0.523869 Re\n0.920595 0.460330 0.476131 Re\n0.164100 0.208698 0.128581 Si\n0.208698 0.164100 0.871419 Si\n0.208698 0.164100 0.628581 Si\n0.164100 0.208698 0.371419 Si\n0.198718 0.790673 0.098079 Si\n0.790673 0.198718 0.901921 Si\n0.790673 0.198718 0.598079 Si\n0.198718 0.790673 0.401921 Si\n0.209626 0.575137 0.604464 Si\n0.575137 0.209626 0.395536 Si\n0.575137 0.209626 0.104464 Si\n0.209626 0.575137 0.895536 Si\n0.605900 0.818177 0.118226 Si\n0.818177 0.605900 0.881774 Si\n0.818177 0.605900 0.618226 Si\n0.605900 0.818177 0.381774 Si\n0.305439 0.918145 0.250000 H\n0.918145 0.305439 0.750000 H\n0.132674 0.493514 0.537178 O\n0.493514 0.132674 0.462822 O\n0.493514 0.132674 0.037178 O\n0.132674 0.493514 0.962822 O\n0.030237 0.626651 0.100010 O\n0.626651 0.030237 0.899990 O\n0.626651 0.030237 0.600010 O\n0.030237 0.626651 0.399990 O\n0.089442 0.269096 0.060205 O\n0.269096 0.089442 0.939795 O\n0.269096 0.089442 0.560205 O\n0.089442 0.269096 0.439795 O\n0.741514 0.375923 0.099546 O\n0.375923 0.741514 0.900454 O\n0.375923 0.741514 0.599546 O\n0.741514 0.375923 0.400454 O\n0.645441 0.035656 0.144630 O\n0.035656 0.645441 0.855370 O\n0.035656 0.645441 0.644630 O\n0.645441 0.035656 0.355370 O\n0.387609 0.738331 0.133191 O\n0.738331 0.387609 0.866809 O\n0.738331 0.387609 0.633191 O\n0.387609 0.738331 0.366809 O\n0.979933 0.126169 0.629652 O\n0.126169 0.979933 0.370348 O\n0.126169 0.979933 0.129652 O\n0.979933 0.126169 0.870348 O\n0.018847 0.631100 0.250000 O\n0.631100 0.018847 0.750000 O\n0.722264 0.385266 0.250000 O\n0.385266 0.722264 0.750000 O\n0.642953 0.829945 0.042723 O\n0.829945 0.642953 0.957277 O\n0.829945 0.642953 0.542723 O\n0.642953 0.829945 0.457277 O\n0.279763 0.386628 0.638383 O\n0.386628 0.279763 0.361617 O\n0.386628 0.279763 0.138383 O\n0.279763 0.386628 0.861617 O\n0.242979 0.827574 0.024669 O\n0.827574 0.242979 0.975331 O\n0.827574 0.242979 0.524669 O\n0.242979 0.827574 0.475331 O\n0.048526 0.299810 0.182919 O\n0.299810 0.048526 0.817081 O\n0.299810 0.048526 0.682919 O\n0.048526 0.299810 0.317081 O\n0.721705 0.704180 0.168051 O\n0.704180 0.721705 0.831949 O\n0.704180 0.721705 0.668051 O\n0.721705 0.704180 0.331949 O\n0.514910 0.514910 0.000000 F\n0.514910 0.514910 0.500000 F\n",
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}