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0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 0.641045 C\n0.946490 0.403297 0.358955 C\n0.369946 0.115675 0.868717 C\n0.869946 0.884325 0.131283 C\n0.869946 0.615675 0.631283 C\n0.369946 0.384325 0.368717 C\n0.307614 0.179494 0.888873 C\n0.807614 0.820506 0.111127 C\n0.807614 0.679494 0.611127 C\n0.307614 0.320506 0.388873 C\n0.031512 0.034478 0.850757 C\n0.531512 0.965522 0.149243 C\n0.531512 0.534478 0.649243 C\n0.031512 0.465522 0.350757 C\n0.653527 0.835184 0.751554 C\n0.153527 0.164816 0.248446 C\n0.153527 0.335184 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0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 C\n0.987901 0.657328 0.353021 C\n0.825192 0.761652 0.020575 C\n0.174604 0.237759 0.977200 C\n0.805811 0.241046 0.978571 C\n0.964193 0.047273 0.679432 C\n0.969764 0.151635 0.062289 C\n0.143163 0.955757 0.220838 C\n0.910378 0.469008 0.560458 C\n0.031380 0.849096 0.939499 C\n0.766899 0.047808 0.977018 C\n0.172444 0.604301 0.348847 C\n0.633905 0.463669 0.179243 C\n0.842235 0.134920 0.147640 C\n0.330227 0.214432 0.847616 C\n0.860433 0.046766 0.781114 C\n0.398586 0.975412 0.556034 C\n0.738995 0.673058 0.477738 C\n0.842761 0.921379 0.446583 C\n0.475495 0.657568 0.055843 C\n0.157110 0.077622 0.556061 C\n0.347919 0.406470 0.437306 C\n0.092546 0.409765 0.059752 C\n0.544473 0.421265 0.279296 C\n0.828477 0.396336 0.650068 C\n0.364221 0.193847 0.350552 C\n0.481757 0.866792 0.153113 C\n0.904821 0.588508 0.937546 C\n0.037653 0.953837 0.319902 C\n0.305025 0.511636 0.148701 C\n0.670631 0.786486 0.151378 C\n0.452989 0.289111 0.522575 C\n0.233981 0.951625 0.023231 C\n0.195790 0.760115 0.022211 C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 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O\n0.586698 0.741651 0.301718 O\n0.772968 0.637383 0.423825 O\n0.643184 0.403649 0.796301 O\n0.821311 0.366209 0.330732 O\n0.367719 0.491694 0.439123 O\n0.201060 0.565619 0.292038 O\n0.072946 0.450418 0.442715 O\n0.287367 0.944221 0.702496 O\n0.229784 0.358803 0.577955 O\n0.966254 0.323434 0.831069 O\n0.717098 0.056113 0.299231 O\n0.052560 0.130299 0.059643 O\n0.845741 0.105200 0.201346 O\n0.798019 0.433974 0.705903 O\n0.989882 0.569702 0.939306 O\n0.390296 0.027284 0.952024 O\n0.199732 0.465791 0.924797 O\n0.602873 0.852658 0.702053 O\n0.729557 0.701273 0.793042 O\n0.073132 0.107735 0.547164 O\n0.784061 0.276042 0.925135 O\n0.414408 0.259474 0.698011 O\n0.033774 0.774602 0.574142 O\n0.630495 0.157905 0.670116 O\n0.904872 0.772716 0.707669 O\n0.756702 0.784685 0.199418 O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 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0.976067 0.695317 Li\n0.034127 0.587754 0.033739 Li\n0.051918 0.459515 0.193397 Li\n0.039569 0.477644 0.849663 Li\n0.407598 0.948082 0.860064 Li\n0.438075 0.960431 0.516329 Li\n0.023933 0.047044 0.028651 Li\n0.047044 0.023111 0.861984 Li\n0.553627 0.965873 0.700405 Li\n0.412246 0.446373 0.367072 Li\n0.522356 0.561925 0.182996 Li\n0.540485 0.592402 0.526731 Li\n0.459515 0.407598 0.026731 Li\n0.477644 0.438075 0.682996 Li\n0.587754 0.553627 0.867072 Li\n0.446373 0.034127 0.200405 Li\n0.952956 0.976889 0.361984 Li\n0.976067 0.952956 0.528651 Li\n0.561925 0.039569 0.016329 Li\n0.592402 0.051918 0.360064 Li\n0.960431 0.522356 0.349663 Li\n0.948082 0.540485 0.693397 Li\n0.965873 0.412246 0.533739 Li\n0.976889 0.023933 0.195317 Li\n0.101241 0.819967 0.269892 Co\n0.085659 0.764863 0.919824 Co\n0.124704 0.754631 0.593467 Co\n0.310590 0.667677 0.756653 Co\n0.332323 0.642912 0.089986 Co\n0.357088 0.689410 0.423319 Co\n0.180033 0.281274 0.603226 Co\n0.245369 0.370073 0.926801 Co\n0.235137 0.320795 0.253157 Co\n0.629927 0.875296 0.260134 Co\n0.679205 0.914341 0.586491 Co\n0.281274 0.101241 0.436559 Co\n0.718726 0.898759 0.936559 Co\n0.320795 0.085659 0.086491 Co\n0.370073 0.124704 0.760134 Co\n0.764863 0.679205 0.753157 Co\n0.754631 0.629927 0.426801 Co\n0.819967 0.718726 0.103226 Co\n0.642912 0.310590 0.923319 Co\n0.667677 0.357088 0.589986 Co\n0.689410 0.332323 0.256653 Co\n0.875296 0.245369 0.093467 Co\n0.914341 0.235137 0.419824 Co\n0.898759 0.180033 0.769892 Co\n0.092715 0.789960 0.790543 P\n0.082120 0.755454 0.466533 P\n0.132151 0.771823 0.139763 P\n0.285777 0.647315 0.295797 P\n0.361538 0.714223 0.962463 P\n0.352685 0.638462 0.629130 P\n0.228177 0.360327 0.473097 P\n0.210040 0.302755 0.123876 P\n0.244546 0.326666 0.799866 P\n0.639673 0.867849 0.806430 P\n0.673334 0.917880 0.133200 P\n0.697245 0.907285 0.457210 P\n0.302755 0.092715 0.957210 P\n0.326666 0.082120 0.633200 P\n0.360327 0.132151 0.306430 P\n0.755454 0.673334 0.299866 P\n0.789960 0.697245 0.623876 P\n0.771823 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F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 B\n0.438557 0.268193 0.550949 B\n0.937168 0.270516 0.069614 B\n0.270516 0.937168 0.569614 B\n0.770005 0.937970 0.553970 B\n0.937970 0.770005 0.053970 B\n0.771293 0.939135 0.067092 B\n0.939135 0.771293 0.567092 B\n0.439755 0.771221 0.566323 B\n0.771221 0.439755 0.066323 B\n0.439467 0.771796 0.075799 B\n0.771796 0.439467 0.575799 B\n0.602206 0.604674 0.055263 B\n0.604674 0.602206 0.555263 B\n0.872191 0.788689 0.024082 O\n0.788689 0.872191 0.524082 O\n0.293878 0.373947 0.525533 O\n0.373947 0.293878 0.025533 O\n0.969790 0.219866 0.495602 O\n0.219866 0.969790 0.995602 O\n0.970153 0.718178 0.619080 O\n0.718178 0.970153 0.119080 O\n0.682267 0.609712 0.041535 O\n0.609712 0.682267 0.541535 O\n0.337152 0.523606 0.579067 O\n0.523606 0.337152 0.079067 O\n0.218702 0.467707 0.127934 O\n0.467707 0.218702 0.627934 O\n0.847062 0.992473 0.983950 O\n0.992473 0.847062 0.483950 O\n0.526776 0.523814 0.052111 O\n0.523814 0.526776 0.552111 O\n0.596978 0.679424 0.070206 O\n0.679424 0.596978 0.570206 O\n0.835502 0.023689 0.560117 O\n0.023689 0.835502 0.060117 O\n0.022206 0.336720 0.051250 O\n0.336720 0.022206 0.551250 O\n0.023595 0.525143 0.584853 O\n0.525143 0.023595 0.084853 O\n0.107820 0.181246 0.527005 O\n0.181246 0.107820 0.027005 O\n0.521355 0.026897 0.579846 O\n0.026897 0.521355 0.079846 O\n0.025471 0.021416 0.034599 O\n0.021416 0.025471 0.534599 O\n0.872028 0.289703 0.103516 O\n0.289703 0.872028 0.603516 O\n0.995347 0.348855 0.636635 O\n0.348855 0.995347 0.136635 O\n0.680790 0.108137 0.090420 O\n0.108137 0.680790 0.590420 O\n0.607611 0.182632 0.590633 O\n0.182632 0.607611 0.090633 O\n0.684360 0.916687 0.578660 O\n0.916687 0.684360 0.078660 O\n0.179341 0.596613 0.569201 O\n0.596613 0.179341 0.069201 O\n0.095303 0.177060 0.043641 O\n0.177060 0.095303 0.543641 O\n0.836834 0.525450 0.562391 O\n0.525450 0.836834 0.062391 O\n0.351192 0.234951 0.526637 O\n0.234951 0.351192 0.026637 O\n0.417548 0.685525 0.063705 O\n0.685525 0.417548 0.563705 O\n0.915741 0.184605 0.052558 O\n0.184605 0.915741 0.552558 O\n0.470185 0.718291 0.509597 O\n0.718291 0.470185 0.009597 O\n0.748447 0.854515 0.099992 O\n0.854515 0.748447 0.599992 O\n0.792103 0.374070 0.598365 O\n0.374070 0.792103 0.098365 O\n0.495799 0.849769 0.638035 O\n0.849769 0.495799 0.138035 O\n0.677021 0.096840 0.570232 O\n0.096840 0.677021 0.070232 O\n0.350038 0.496886 0.993869 O\n0.496886 0.350038 0.493869 O\n0.851282 0.237996 0.573301 O\n0.237996 0.851282 0.073301 O\n0.185863 0.415520 0.559993 O\n0.415520 0.185863 0.059993 O\n0.353320 0.744523 0.553684 O\n0.744523 0.353320 0.053684 O\n0.944768 0.081271 0.282542 F\n0.081271 0.944768 0.782542 F\n0.245555 0.245046 0.280653 F\n0.245046 0.245555 0.780653 F\n0.442661 0.578594 0.297964 F\n0.578594 0.442661 0.797964 F\n0.760045 0.735171 0.306282 F\n0.735171 0.760045 0.806282 F\n0.970648 0.118753 0.781904 F\n0.118753 0.970648 0.281904 F\n0.614166 0.974023 0.837831 F\n0.974023 0.614166 0.337831 F\n0.079555 0.443658 0.334990 F\n0.443658 0.079555 0.834990 F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 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8.888277 0.000000\n0.000000 0.000000 24.094264\nNa Co P O\n24 24 24 96\ndirect\n0.968169 0.962083 0.588645 Na\n0.505167 0.064208 0.747953 Na\n0.047322 0.514220 0.253777 Na\n0.533102 0.047322 0.087110 Na\n0.514220 0.466898 0.420443 Na\n0.510438 0.547437 0.254091 Na\n0.489562 0.452563 0.754091 Na\n0.485780 0.533102 0.920443 Na\n0.064208 0.559042 0.914619 Na\n0.962083 0.993914 0.755312 Na\n0.993914 0.031831 0.921978 Na\n0.440958 0.505167 0.581286 Na\n0.559042 0.494833 0.081286 Na\n0.031831 0.037917 0.088645 Na\n0.935792 0.440958 0.414619 Na\n0.494833 0.935792 0.247953 Na\n0.466898 0.952678 0.587110 Na\n0.452563 0.963001 0.920757 Na\n0.006086 0.968169 0.421978 Na\n0.952678 0.485780 0.753777 Na\n0.547437 0.036999 0.420757 Na\n0.963001 0.510438 0.087424 Na\n0.037917 0.006086 0.255312 Na\n0.036999 0.489562 0.587424 Na\n0.148456 0.833911 0.682570 Co\n0.882827 0.699033 0.179161 Co\n0.657093 0.328641 0.650327 Co\n0.380886 0.172773 0.208763 Co\n0.328641 0.671548 0.816994 Co\n0.685455 0.851544 0.015903 Co\n0.166089 0.314545 0.349237 Co\n0.699033 0.816206 0.345828 Co\n0.619114 0.827227 0.708763 Co\n0.208113 0.380886 0.042096 Co\n0.791887 0.619114 0.542096 Co\n0.816206 0.117173 0.512494 Co\n0.183794 0.882827 0.012494 Co\n0.833911 0.685455 0.849237 Co\n0.671548 0.342907 0.983660 Co\n0.342907 0.671359 0.150327 Co\n0.314545 0.148456 0.515903 Co\n0.172773 0.791887 0.375429 Co\n0.328452 0.657093 0.483660 Co\n0.300967 0.183794 0.845828 Co\n0.827227 0.208113 0.875429 Co\n0.851544 0.166089 0.182570 Co\n0.671359 0.328452 0.316994 Co\n0.117173 0.300967 0.679161 Co\n0.348537 0.131880 0.339788 P\n0.836681 0.147287 0.312762 P\n0.310606 0.163319 0.646096 P\n0.211590 0.881699 0.144015 P\n0.881699 0.670108 0.310682 P\n0.868120 0.216657 0.006455 P\n0.147287 0.310606 0.479429 P\n0.163319 0.852713 0.812762 P\n0.359931 0.672799 0.347826 P\n0.783343 0.651463 0.673122 P\n0.689394 0.836681 0.146096 P\n0.672799 0.312868 0.514493 P\n0.216657 0.348537 0.173122 P\n0.687132 0.359931 0.181160 P\n0.651463 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0.449430 O\n0.266947 0.326808 0.802832 O\n0.331958 0.852421 0.171732 O\n0.628915 0.264087 0.907525 O\n0.350100 0.516647 0.346387 O\n0.811830 0.006419 0.680046 O\n0.668042 0.147579 0.671732 O\n0.006419 0.194589 0.846713 O\n0.322335 0.009730 0.383538 O\n0.028216 0.167124 0.510576 O\n0.735913 0.364828 0.574192 O\n0.147579 0.479537 0.838398 O\n0.760969 0.082007 0.255775 O\n0.520463 0.668042 0.505065 O\n0.732133 0.186011 0.347323 O\n0.479537 0.331958 0.005065 O\n0.264087 0.635172 0.074192 O\n0.813989 0.546123 0.013990 O\n0.270432 0.954286 0.086153 O\n0.704146 0.993458 0.135980 O\n0.954286 0.683854 0.252819 O\n0.516647 0.166547 0.513053 O\n0.546123 0.732133 0.180656 O\n0.616198 0.915719 0.782764 O\n0.326808 0.059860 0.969499 O\n0.832876 0.861092 0.177242 O\n0.700478 0.616198 0.616097 O\n0.793569 0.851481 0.834967 O\n0.678961 0.760969 0.089108 O\n0.512666 0.716764 0.858537 O\n0.059860 0.733053 0.136166 O\n0.219245 0.668804 0.321751 O\n0.683854 0.729568 0.419486 O\n0.188170 0.993581 0.180046 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O\n0.917993 0.678961 0.922441 O\n0.495840 0.216280 0.815297 O\n0.009730 0.687395 0.550204 O\n0.299522 0.383802 0.116097 O\n0.166547 0.649900 0.679720 O\n0.833453 0.350100 0.179720 O\n","nsites":168,"nelements":4,"elements":["Na","Co","P","O"],"chemical_system":"Co-Na-O-P","density":3.2074216645051496,"density_atomic":0.07643479362643457,"volume":2197.9519016049007,"volume_molar":7.878795080460941,"formula_full":"Na24 Co24 P24 O96","formula_reduced":"NaCoPO4","formula_anonymous":"ABCD4","energy":-1195.68886725,"energy_per_atom":-7.1171956383928565,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1090.42486725,"band_gap":2.9119,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":71.9984183,"is_theoretical":true,"updated_at":"2021-11-28T01:38:31.170000Z","spacegroup":170},{"id":"mp-650814","created_at":"2022-09-04T14:46:24.210542Z","structure_string":"Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 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O72","formula_reduced":"GaRe2(CO)9","formula_anonymous":"AB2C9D9","energy":-1408.24469128,"energy_per_atom":-8.382408876666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1358.78069128,"band_gap":2.8405,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003047,"is_theoretical":false,"updated_at":"2021-11-28T01:37:36.057000Z","spacegroup":88},{"id":"mp-600257","created_at":"2022-09-04T14:42:21.102873Z","structure_string":"Ga8 H96 C32 N8 Cl24\n1.0\n13.047071 0.000000 0.000000\n0.000000 13.047071 0.000000\n0.000000 0.000000 13.047071\nGa H C N Cl\n8 96 32 8 24\ndirect\n0.053994 0.053994 0.053994 Ga\n0.053994 0.446006 0.553994 Ga\n0.446006 0.946006 0.553994 Ga\n0.946006 0.946006 0.946006 Ga\n0.553994 0.053994 0.446006 Ga\n0.553994 0.446006 0.946006 Ga\n0.946006 0.553994 0.446006 Ga\n0.446006 0.553994 0.053994 Ga\n0.924646 0.236042 0.283179 H\n0.636014 0.731019 0.577671 H\n0.363986 0.268981 0.422329 H\n0.075354 0.736042 0.216821 H\n0.758296 0.864069 0.779884 H\n0.075354 0.763958 0.716821 H\n0.635931 0.220116 0.258296 H\n0.863986 0.268981 0.077671 H\n0.135931 0.279884 0.741704 H\n0.140927 0.661855 0.650530 H\n0.231019 0.922329 0.363986 H\n0.763958 0.716821 0.075354 H\n0.349470 0.640927 0.838145 H\n0.859073 0.338145 0.349470 H\n0.077671 0.636014 0.768981 H\n0.279884 0.741704 0.135931 H\n0.258296 0.635931 0.220116 H\n0.849470 0.859073 0.161855 H\n0.864069 0.720116 0.258296 H\n0.661855 0.849470 0.640927 H\n0.241704 0.364069 0.720116 H\n0.283179 0.924646 0.236042 H\n0.575354 0.736042 0.283179 H\n0.741704 0.135931 0.279884 H\n0.720116 0.258296 0.864069 H\n0.863986 0.231019 0.577671 H\n0.716821 0.424646 0.263958 H\n0.231019 0.577671 0.863986 H\n0.650530 0.359073 0.161855 H\n0.731019 0.922329 0.136014 H\n0.422329 0.136014 0.768981 H\n0.575354 0.763958 0.783179 H\n0.922329 0.136014 0.731019 H\n0.779884 0.741704 0.364069 H\n0.577671 0.636014 0.731019 H\n0.424646 0.263958 0.716821 H\n0.263958 0.783179 0.924646 H\n0.783179 0.575354 0.763958 H\n0.422329 0.363986 0.268981 H\n0.349470 0.859073 0.338145 H\n0.838145 0.349470 0.640927 H\n0.731019 0.577671 0.636014 H\n0.241704 0.135931 0.220116 H\n0.135931 0.220116 0.241704 H\n0.577671 0.863986 0.231019 H\n0.364069 0.779884 0.741704 H\n0.364069 0.720116 0.241704 H\n0.924646 0.263958 0.783179 H\n0.716821 0.075354 0.763958 H\n0.661855 0.650530 0.140927 H\n0.783179 0.924646 0.263958 H\n0.338145 0.150530 0.359073 H\n0.779884 0.758296 0.864069 H\n0.220116 0.241704 0.135931 H\n0.216821 0.075354 0.736042 H\n0.161855 0.849470 0.859073 H\n0.650530 0.140927 0.661855 H\n0.758296 0.635931 0.279884 H\n0.736042 0.216821 0.075354 H\n0.220116 0.258296 0.635931 H\n0.216821 0.424646 0.236042 H\n0.768981 0.077671 0.636014 H\n0.359073 0.161855 0.650530 H\n0.736042 0.283179 0.575354 H\n0.838145 0.150530 0.140927 H\n0.636014 0.768981 0.077671 H\n0.140927 0.838145 0.150530 H\n0.768981 0.422329 0.136014 H\n0.161855 0.650530 0.359073 H\n0.268981 0.077671 0.863986 H\n0.236042 0.283179 0.924646 H\n0.150530 0.359073 0.338145 H\n0.424646 0.236042 0.216821 H\n0.338145 0.349470 0.859073 H\n0.763958 0.783179 0.575354 H\n0.849470 0.640927 0.661855 H\n0.236042 0.216821 0.424646 H\n0.363986 0.231019 0.922329 H\n0.258296 0.864069 0.720116 H\n0.741704 0.364069 0.779884 H\n0.864069 0.779884 0.758296 H\n0.136014 0.731019 0.922329 H\n0.640927 0.838145 0.349470 H\n0.136014 0.768981 0.422329 H\n0.077671 0.863986 0.268981 H\n0.283179 0.575354 0.736042 H\n0.635931 0.279884 0.758296 H\n0.279884 0.758296 0.635931 H\n0.640927 0.661855 0.849470 H\n0.922329 0.363986 0.231019 H\n0.268981 0.422329 0.363986 H\n0.859073 0.161855 0.849470 H\n0.150530 0.140927 0.838145 H\n0.263958 0.716821 0.424646 H\n0.720116 0.241704 0.364069 H\n0.359073 0.338145 0.150530 H\n0.715422 0.284578 0.784578 C\n0.193700 0.774687 0.879310 C\n0.774687 0.620690 0.693700 C\n0.225313 0.120690 0.806300 C\n0.306300 0.225313 0.379310 C\n0.879310 0.306300 0.274687 C\n0.225313 0.379310 0.306300 C\n0.715422 0.215422 0.284578 C\n0.693700 0.774687 0.620690 C\n0.693700 0.725313 0.120690 C\n0.215422 0.284578 0.715422 C\n0.274687 0.620690 0.806300 C\n0.784578 0.715422 0.284578 C\n0.379310 0.193700 0.725313 C\n0.725313 0.379310 0.193700 C\n0.120690 0.806300 0.225313 C\n0.620690 0.693700 0.774687 C\n0.193700 0.725313 0.379310 C\n0.306300 0.274687 0.879310 C\n0.284578 0.715422 0.215422 C\n0.784578 0.784578 0.784578 C\n0.284578 0.784578 0.715422 C\n0.379310 0.306300 0.225313 C\n0.774687 0.879310 0.193700 C\n0.274687 0.879310 0.306300 C\n0.879310 0.193700 0.774687 C\n0.806300 0.274687 0.620690 C\n0.806300 0.225313 0.120690 C\n0.725313 0.120690 0.693700 C\n0.120690 0.693700 0.725313 C\n0.215422 0.215422 0.215422 C\n0.620690 0.806300 0.274687 C\n0.218088 0.718088 0.781912 N\n0.281912 0.281912 0.281912 N\n0.718088 0.781912 0.218088 N\n0.281912 0.218088 0.781912 N\n0.718088 0.718088 0.718088 N\n0.781912 0.281912 0.218088 N\n0.781912 0.218088 0.718088 N\n0.218088 0.781912 0.281912 N\n0.777629 0.992495 0.947022 Cl\n0.507505 0.052978 0.277629 Cl\n0.992495 0.947022 0.777629 Cl\n0.492495 0.947022 0.722371 Cl\n0.222371 0.492495 0.552978 Cl\n0.777629 0.507505 0.447022 Cl\n0.507505 0.447022 0.777629 Cl\n0.552978 0.277629 0.992495 Cl\n0.947022 0.722371 0.492495 Cl\n0.447022 0.722371 0.007505 Cl\n0.007505 0.447022 0.722371 Cl\n0.992495 0.552978 0.277629 Cl\n0.277629 0.507505 0.052978 Cl\n0.722371 0.007505 0.447022 Cl\n0.492495 0.552978 0.222371 Cl\n0.947022 0.777629 0.992495 Cl\n0.552978 0.222371 0.492495 Cl\n0.007505 0.052978 0.222371 Cl\n0.222371 0.007505 0.052978 Cl\n0.722371 0.492495 0.947022 Cl\n0.052978 0.222371 0.007505 Cl\n0.052978 0.277629 0.507505 Cl\n0.277629 0.992495 0.552978 Cl\n0.447022 0.777629 0.507505 Cl\n","nsites":168,"nelements":5,"elements":["Ga","H","C","N","Cl"],"chemical_system":"C-Cl-Ga-H-N","density":1.4966966772904107,"density_atomic":0.07564325426895599,"volume":2220.9515127768273,"volume_molar":7.961239661355353,"formula_full":"Ga8 H96 C32 N8 Cl24","formula_reduced":"GaH12C4NCl3","formula_anonymous":"ABC3D4E12","energy":-834.1409074000001,"energy_per_atom":-4.965124448809524,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-816.5169074,"band_gap":3.8418,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0159302,"is_theoretical":false,"updated_at":"2021-11-28T01:35:43.017000Z","spacegroup":205},{"id":"mp-1196424","created_at":"2022-09-04T14:48:10.617671Z","structure_string":"Cd24 P48 N96\n1.0\n-0.000000 0.000000 -7.914444\n-8.510230 -14.740151 -0.000000\n-8.510415 14.740258 -0.000000\nCd P N\n24 48 96\ndirect\n0.500000 0.000004 -0.000000 Cd\n-0.000000 0.999996 0.000000 Cd\n0.997287 0.666650 0.333319 Cd\n0.002713 0.333331 0.666681 Cd\n0.497287 0.333350 0.666681 Cd\n0.502713 0.666669 0.333319 Cd\n0.500000 0.474655 0.000000 Cd\n0.499998 0.525362 0.525356 Cd\n0.500002 0.000006 0.474644 Cd\n0.000000 0.525345 1.000000 Cd\n0.999998 0.474638 0.474644 Cd\n0.000002 0.999994 0.525356 Cd\n0.006522 0.805342 0.144954 Cd\n0.006499 0.339617 0.194660 Cd\n0.006537 0.855036 0.660366 Cd\n0.993478 0.660388 0.855046 Cd\n0.993501 0.144957 0.805340 Cd\n0.993463 0.194670 0.339634 Cd\n0.506522 0.194658 0.855046 Cd\n0.506499 0.660384 0.805340 Cd\n0.506537 0.144964 0.339634 Cd\n0.493478 0.339612 0.144954 Cd\n0.493501 0.855043 0.194660 Cd\n0.493463 0.805330 0.660366 Cd\n0.303070 0.831020 0.999233 P\n0.303052 0.168211 0.168971 P\n0.303071 0.000764 0.831785 P\n0.696930 0.831787 0.000767 P\n0.696948 0.999240 0.831029 P\n0.696929 0.168979 0.168215 P\n0.803070 0.168980 0.000767 P\n0.803052 0.831788 0.831029 P\n0.803071 0.999236 0.168215 P\n0.196930 0.168213 0.999233 P\n0.196948 0.000760 0.168971 P\n0.196929 0.831022 0.831785 P\n0.301995 0.166646 0.666282 P\n0.301977 0.499642 0.833350 P\n0.301956 0.333705 0.500351 P\n0.698005 0.500365 0.333718 P\n0.698023 0.666292 0.166650 P\n0.698044 0.833354 0.499649 P\n0.801995 0.833354 0.333718 P\n0.801976 0.500357 0.166650 P\n0.801956 0.666295 0.499649 P\n0.198005 0.499636 0.666282 P\n0.198024 0.333707 0.833350 P\n0.198044 0.166646 0.500351 P\n0.303530 0.500112 0.332969 P\n0.303596 0.832857 0.499883 P\n0.303548 0.667028 0.167137 P\n0.696470 0.167143 0.667031 P\n0.696404 0.332973 0.500117 P\n0.696452 0.499891 0.832863 P\n0.803530 0.499888 0.667031 P\n0.803596 0.167143 0.500117 P\n0.803548 0.332972 0.832863 P\n0.196470 0.832857 0.332969 P\n0.196404 0.667027 0.499883 P\n0.196452 0.500109 0.167137 P\n0.201304 0.665122 0.665200 P\n0.201349 0.000078 0.334869 P\n0.201329 0.334796 -0.000080 P\n0.798696 -0.000078 0.334800 P\n0.798651 0.665209 0.665131 P\n0.798671 0.334877 0.000080 P\n0.701305 0.334878 0.334800 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