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{
"id": "mp-1179593",
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"structure_string": "Sr12 S24 O120\n1.0\n-6.526876 -11.304880 -0.000000\n-6.526876 11.304880 0.000000\n-0.000000 -0.000000 -18.324464\nSr S O\n12 24 120\ndirect\n0.001052 0.997849 0.666229 Sr\n0.002152 0.003203 0.332895 Sr\n0.996797 0.998948 0.999562 Sr\n0.002728 0.500637 0.664229 Sr\n0.499363 0.502091 0.330895 Sr\n0.497909 0.997272 0.997562 Sr\n0.997483 0.497261 0.997597 Sr\n0.502739 0.500223 0.664263 Sr\n0.499777 0.002517 0.330930 Sr\n0.998876 0.501639 0.328641 Sr\n0.498361 0.497237 0.995307 Sr\n0.502763 0.001124 0.661974 Sr\n0.308516 0.459268 0.161997 S\n0.540732 0.849248 0.828663 S\n0.150752 0.691484 0.495330 S\n0.189663 0.538388 0.162426 S\n0.461612 0.651275 0.829092 S\n0.348725 0.810337 0.495759 S\n0.848041 0.040887 0.167413 S\n0.959113 0.807154 0.834079 S\n0.192846 0.151959 0.500746 S\n0.650167 0.961585 0.165951 S\n0.038415 0.688582 0.832617 S\n0.311418 0.349833 0.499284 S\n0.462962 0.148738 0.829225 S\n0.851262 0.314224 0.495891 S\n0.685776 0.537038 0.162558 S\n0.540082 0.346389 0.828709 S\n0.653611 0.193693 0.495375 S\n0.806307 0.459918 0.162042 S\n0.036999 0.187377 0.832545 S\n0.812623 0.849622 0.499211 S\n0.150378 0.963001 0.165878 S\n0.959848 0.307945 0.832029 S\n0.692055 0.651903 0.498695 S\n0.348097 0.040152 0.165362 S\n0.381391 0.508470 0.228446 O\n0.491530 0.872920 0.895112 O\n0.127080 0.618609 0.561779 O\n0.379178 0.509665 0.094751 O\n0.490335 0.869514 0.761417 O\n0.130486 0.620822 0.428084 O\n0.234213 0.331740 0.161903 O\n0.668260 0.902472 0.828569 O\n0.097528 0.765787 0.495236 O\n0.114976 0.484829 0.096988 O\n0.515171 0.630147 0.763654 O\n0.369853 0.885024 0.430321 O\n0.120990 0.492714 0.230731 O\n0.507286 0.628276 0.897397 O\n0.371724 0.879010 0.564064 O\n0.262647 0.666008 0.159487 O\n0.333992 0.596639 0.826153 O\n0.403361 0.737353 0.492820 O\n0.872129 0.991214 0.101339 O\n0.008786 0.880915 0.768005 O\n0.119085 0.127871 0.434672 O\n0.868307 0.990753 0.234778 O\n0.009247 0.877554 0.901444 O\n0.122446 0.131693 0.568111 O\n0.901524 0.168375 0.167344 O\n0.831625 0.733149 0.834010 O\n0.266851 0.098476 0.500677 O\n0.628883 0.015932 0.230861 O\n0.984068 0.612951 0.897528 O\n0.387049 0.371117 0.564195 O\n0.627226 0.006189 0.097232 O\n0.993811 0.621036 0.763898 O\n0.378964 0.372774 0.430565 O\n0.595780 0.833990 0.169358 O\n0.166010 0.761790 0.836024 O\n0.238210 0.404220 0.502691 O\n0.508475 0.126547 0.897836 O\n0.873453 0.381928 0.564502 O\n0.618072 0.491524 0.231169 O\n0.517755 0.128872 0.763957 O\n0.871128 0.388883 0.430623 O\n0.611117 0.482245 0.097290 O\n0.335354 0.093270 0.825968 O\n0.906730 0.242084 0.492634 O\n0.757916 0.664646 0.159301 O\n0.488807 0.366007 0.761607 O\n0.633993 0.122801 0.428273 O\n0.877199 0.511193 0.094940 O\n0.490371 0.369475 0.895213 O\n0.630525 0.120896 0.561879 O\n0.879104 0.509629 0.228546 O\n0.667686 0.401428 0.828308 O\n0.598572 0.266258 0.494974 O\n0.733742 0.332314 0.161641 O\n0.990821 0.118646 0.764322 O\n0.881354 0.872175 0.430988 O\n0.127825 0.009179 0.097655 O\n0.982666 0.113471 0.898203 O\n0.886529 0.869195 0.564869 O\n0.130805 0.017334 0.231536 O\n0.164652 0.259188 0.835479 O\n0.740812 0.905464 0.502145 O\n0.094536 0.835348 0.168812 O\n0.011431 0.379338 0.898877 O\n0.620662 0.632093 0.565543 O\n0.367907 0.988569 0.232210 O\n0.008720 0.379958 0.765196 O\n0.620042 0.628761 0.431862 O\n0.371239 0.991280 0.098529 O\n0.832243 0.234944 0.832773 O\n0.765056 0.597298 0.499439 O\n0.402701 0.167757 0.166106 O\n0.865538 0.224618 0.315373 O\n0.775382 0.640920 0.982039 O\n0.359080 0.134462 0.648706 O\n0.277155 0.635786 0.683257 O\n0.364214 0.641368 0.349923 O\n0.358632 0.722845 0.016590 O\n0.277316 0.134376 0.682538 O\n0.865624 0.142940 0.349204 O\n0.857060 0.722684 0.015871 O\n0.141393 0.364765 0.644577 O\n0.635235 0.776628 0.311243 O\n0.223372 0.858607 0.977910 O\n0.874361 0.652280 0.349290 O\n0.347720 0.222082 0.015956 O\n0.777918 0.125639 0.682623 O\n0.876491 0.727795 0.307756 O\n0.272205 0.148696 0.974422 O\n0.851304 0.123509 0.641089 O\n0.719605 0.349851 0.978623 O\n0.650149 0.369755 0.645289 O\n0.630245 0.280395 0.311956 O\n0.149656 0.778633 0.017039 O\n0.221367 0.371024 0.683705 O\n0.628976 0.850344 0.350372 O\n0.219979 0.357066 0.977657 O\n0.642934 0.862913 0.644323 O\n0.137087 0.780021 0.310990 O\n0.634180 0.359066 0.351354 O\n0.640934 0.275114 0.018020 O\n0.724886 0.365820 0.684687 O\n0.137501 0.858351 0.349007 O\n0.141649 0.279150 0.015673 O\n0.720850 0.862499 0.682340 O\n0.365576 0.224713 0.310188 O\n0.775287 0.140863 0.976854 O\n0.859137 0.634424 0.643521 O\n0.647776 0.770439 0.018990 O\n0.229561 0.877338 0.685656 O\n0.122662 0.352224 0.352323 O\n0.724551 0.850216 0.981853 O\n0.149784 0.874335 0.648519 O\n0.125665 0.275449 0.315186 O\n0.351022 0.629826 0.644093 O\n0.370174 0.721196 0.310759 O\n0.278804 0.648978 0.977426 O\n0.780581 0.629574 0.683423 O\n0.370426 0.151007 0.350089 O\n0.848993 0.219419 0.016756 O\n",
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"elements": [
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"density": 2.297184369721195,
"density_atomic": 0.05768886624983235,
"volume": 2704.1613077368,
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"formula_full": "Sr12 S24 O120",
"formula_reduced": "Sr(SO5)2",
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"energy": -912.5816424300002,
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"updated_at": "2021-11-28T01:35:04.384000Z",
"spacegroup": 145
},
{
"id": "mp-570305",
"created_at": "2022-09-04T14:43:19.892021Z",
"structure_string": "La28 Sb44 Br16\n1.0\n4.349522 0.000000 0.000000\n0.000000 19.879742 0.000000\n0.000000 0.000000 31.258854\nLa Sb Br\n28 44 16\ndirect\n0.750000 0.193210 0.113465 La\n0.250000 0.028134 0.638472 La\n0.250000 0.806790 0.886535 La\n0.750000 0.470196 0.422439 La\n0.250000 0.364197 0.257842 La\n0.250000 0.141038 0.512073 La\n0.250000 0.253240 0.386142 La\n0.250000 0.970196 0.077561 La\n0.250000 0.135803 0.757842 La\n0.750000 0.080307 0.241468 La\n0.250000 0.693210 0.386535 La\n0.750000 0.419693 0.741468 La\n0.750000 0.746760 0.613858 La\n0.250000 0.529804 0.577561 La\n0.750000 0.864197 0.242158 La\n0.250000 0.246760 0.886142 La\n0.750000 0.753240 0.113858 La\n0.250000 0.358962 0.012073 La\n0.750000 0.971866 0.361528 La\n0.750000 0.528134 0.861528 La\n0.750000 0.635803 0.742158 La\n0.750000 0.641038 0.987927 La\n0.750000 0.029804 0.922439 La\n0.750000 0.858962 0.487927 La\n0.750000 0.306790 0.613465 La\n0.250000 0.580307 0.258532 La\n0.250000 0.919693 0.758532 La\n0.250000 0.471866 0.138472 La\n0.750000 0.358587 0.339938 Sb\n0.750000 0.527355 0.658448 Sb\n0.750000 0.972645 0.158448 Sb\n0.250000 0.972696 0.281880 Sb\n0.750000 0.695767 0.216406 Sb\n0.250000 0.304233 0.783594 Sb\n0.750000 0.142850 0.342477 Sb\n0.750000 0.914943 0.841573 Sb\n0.750000 0.366104 0.092803 Sb\n0.250000 0.751248 0.783884 Sb\n0.750000 0.804233 0.716406 Sb\n0.750000 0.027304 0.718120 Sb\n0.250000 0.195893 0.656400 Sb\n0.250000 0.195767 0.283594 Sb\n0.750000 0.248752 0.216116 Sb\n0.250000 0.414943 0.658427 Sb\n0.750000 0.028304 0.466890 Sb\n0.750000 0.471696 0.966890 Sb\n0.250000 0.971696 0.533110 Sb\n0.750000 0.251248 0.716116 Sb\n0.250000 0.527304 0.781880 Sb\n0.250000 0.858587 0.160062 Sb\n0.250000 0.528304 0.033110 Sb\n0.750000 0.141413 0.839938 Sb\n0.250000 0.641413 0.660062 Sb\n0.750000 0.582405 0.091439 Sb\n0.750000 0.585057 0.341573 Sb\n0.250000 0.417595 0.908561 Sb\n0.750000 0.804107 0.343600 Sb\n0.250000 0.866104 0.407197 Sb\n0.250000 0.472645 0.341552 Sb\n0.750000 0.472696 0.218120 Sb\n0.250000 0.633896 0.907197 Sb\n0.750000 0.133896 0.592803 Sb\n0.250000 0.085057 0.158427 Sb\n0.250000 0.857150 0.657523 Sb\n0.250000 0.082405 0.408561 Sb\n0.750000 0.917595 0.591439 Sb\n0.250000 0.748752 0.283884 Sb\n0.750000 0.357150 0.842477 Sb\n0.750000 0.695893 0.843600 Sb\n0.250000 0.304107 0.156400 Sb\n0.250000 0.642850 0.157523 Sb\n0.250000 0.027355 0.841552 Sb\n0.250000 0.212215 0.047059 Br\n0.250000 0.772232 0.539846 Br\n0.750000 0.439179 0.539751 Br\n0.750000 0.272232 0.960154 Br\n0.750000 0.712215 0.452941 Br\n0.750000 0.060821 0.039751 Br\n0.250000 0.727768 0.039846 Br\n0.250000 0.560821 0.460249 Br\n0.250000 0.287785 0.547059 Br\n0.250000 0.373787 0.449284 Br\n0.750000 0.626213 0.550716 Br\n0.250000 0.939179 0.960249 Br\n0.250000 0.126213 0.949284 Br\n0.750000 0.873787 0.050716 Br\n0.750000 0.227768 0.460154 Br\n0.750000 0.787785 0.952941 Br\n",
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"density": 6.466309466518017,
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"volume": 2702.8710566187483,
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"formula_full": "La28 Sb44 Br16",
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{
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"created_at": "2022-09-04T14:39:45.930425Z",
"structure_string": "Rb4 Zr24 B4 Cl60\n1.0\n9.972080 0.000000 0.000000\n0.000000 14.276613 0.000000\n0.000000 0.000000 18.976638\nRb Zr B Cl\n4 24 4 60\ndirect\n0.830901 0.246969 0.750000 Rb\n0.169099 0.753031 0.250000 Rb\n0.830901 0.753031 0.750000 Rb\n0.169099 0.246969 0.250000 Rb\n0.110980 0.500000 0.750000 Zr\n0.889020 0.500000 0.250000 Zr\n0.083175 0.000000 0.114400 Zr\n0.916825 0.000000 0.885600 Zr\n0.083175 0.000000 0.385600 Zr\n0.916825 0.000000 0.614400 Zr\n0.342211 0.382517 0.661874 Zr\n0.657789 0.617483 0.338126 Zr\n0.342211 0.617483 0.838126 Zr\n0.657789 0.382517 0.338126 Zr\n0.657789 0.382517 0.161874 Zr\n0.342211 0.617483 0.661874 Zr\n0.657789 0.617483 0.161874 Zr\n0.342211 0.382517 0.838126 Zr\n0.575583 0.500000 0.750000 Zr\n0.424417 0.500000 0.250000 Zr\n0.158738 0.117098 0.529421 Zr\n0.841262 0.882902 0.470579 Zr\n0.158738 0.882902 0.970579 Zr\n0.841262 0.117098 0.470579 Zr\n0.841262 0.117098 0.029421 Zr\n0.158738 0.882902 0.529421 Zr\n0.841262 0.882902 0.029421 Zr\n0.158738 0.117098 0.970579 Zr\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.343516 0.500000 0.750000 B\n0.656484 0.500000 0.250000 B\n0.816537 0.000000 0.750000 Cl\n0.183463 0.000000 0.250000 Cl\n0.842799 0.500000 0.750000 Cl\n0.157201 0.500000 0.250000 Cl\n0.342303 0.500000 0.560413 Cl\n0.657697 0.500000 0.439587 Cl\n0.342303 0.500000 0.939587 Cl\n0.657697 0.500000 0.060413 Cl\n0.000000 0.251469 0.500000 Cl\n0.000000 0.748531 0.500000 Cl\n0.000000 0.748531 0.000000 Cl\n0.000000 0.251469 0.000000 Cl\n0.349842 0.247452 0.750000 Cl\n0.650158 0.752548 0.250000 Cl\n0.349842 0.752548 0.750000 Cl\n0.650158 0.247452 0.250000 Cl\n0.338834 0.249173 0.562773 Cl\n0.661166 0.750827 0.437227 Cl\n0.338834 0.750827 0.937227 Cl\n0.661166 0.249173 0.437227 Cl\n0.661166 0.249173 0.062773 Cl\n0.338834 0.750827 0.562773 Cl\n0.661166 0.750827 0.062773 Cl\n0.338834 0.249173 0.937227 Cl\n0.081433 0.124192 0.658096 Cl\n0.918567 0.875808 0.341904 Cl\n0.081433 0.875808 0.841904 Cl\n0.918567 0.124192 0.341904 Cl\n0.918567 0.124192 0.158096 Cl\n0.081433 0.875808 0.658096 Cl\n0.918567 0.875808 0.158096 Cl\n0.081433 0.124192 0.841904 Cl\n0.085497 0.374523 0.655131 Cl\n0.914503 0.625477 0.344869 Cl\n0.085497 0.625477 0.844869 Cl\n0.914503 0.374523 0.344869 Cl\n0.914503 0.374523 0.155131 Cl\n0.085497 0.625477 0.655131 Cl\n0.914503 0.625477 0.155131 Cl\n0.085497 0.374523 0.844869 Cl\n0.339525 0.000000 0.565591 Cl\n0.660475 0.000000 0.434409 Cl\n0.339525 0.000000 0.934409 Cl\n0.660475 0.000000 0.065591 Cl\n0.600064 0.374276 0.653719 Cl\n0.399936 0.625724 0.346281 Cl\n0.600064 0.625724 0.846281 Cl\n0.399936 0.374276 0.346281 Cl\n0.399936 0.374276 0.153719 Cl\n0.600064 0.625724 0.653719 Cl\n0.399936 0.625724 0.153719 Cl\n0.600064 0.374276 0.846281 Cl\n0.261370 0.127249 0.094928 Cl\n0.738630 0.872751 0.905072 Cl\n0.261370 0.872751 0.405072 Cl\n0.738630 0.127249 0.905072 Cl\n0.738630 0.127249 0.594928 Cl\n0.261370 0.872751 0.094928 Cl\n0.738630 0.872751 0.594928 Cl\n0.261370 0.127249 0.405072 Cl\n",
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{
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"structure_string": "Cs1 K2 As1\n1.0\n-7.761391 7.775878 11.179772\n7.761391 -7.775878 11.179772\n7.761391 7.775878 -11.179772\nCs K As\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Cs\n0.000000 0.201409 0.201409 K\n0.000000 0.798591 0.798591 K\n0.000000 0.000000 0.000000 As\n",
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{
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"structure_string": "Hg32 Sb16 I24\n1.0\n13.910731 0.000000 0.000000\n0.000000 13.910731 0.000000\n0.000000 0.000000 13.910731\nHg Sb I\n32 16 24\ndirect\n0.029016 0.005694 0.249029 Hg\n0.249029 0.029016 0.005694 Hg\n0.005694 0.249029 0.029016 Hg\n0.494306 0.750972 0.529016 Hg\n0.749028 0.470984 0.994306 Hg\n0.994306 0.749028 0.470984 Hg\n0.250972 0.970984 0.505694 Hg\n0.750972 0.529016 0.494306 Hg\n0.505694 0.250972 0.970984 Hg\n0.529016 0.494306 0.750972 Hg\n0.970984 0.505694 0.250972 Hg\n0.470984 0.994306 0.749028 Hg\n0.970984 0.994306 0.750972 Hg\n0.750972 0.970984 0.994306 Hg\n0.994306 0.750972 0.970984 Hg\n0.505694 0.249029 0.470984 Hg\n0.250972 0.529016 0.005694 Hg\n0.005694 0.250972 0.529016 Hg\n0.749028 0.029016 0.494306 Hg\n0.249029 0.470984 0.505694 Hg\n0.494306 0.749028 0.029016 Hg\n0.470984 0.505694 0.249029 Hg\n0.029016 0.494306 0.749028 Hg\n0.529016 0.005694 0.250972 Hg\n0.778452 0.221548 0.721548 Hg\n0.721548 0.778452 0.221548 Hg\n0.221548 0.721548 0.778452 Hg\n0.278452 0.278452 0.278452 Hg\n0.221548 0.778452 0.278452 Hg\n0.278452 0.221548 0.778452 Hg\n0.778452 0.278452 0.221548 Hg\n0.721548 0.721548 0.721548 Hg\n0.892479 0.107521 0.607521 Sb\n0.607521 0.892479 0.107521 Sb\n0.107521 0.607521 0.892479 Sb\n0.392479 0.392479 0.392479 Sb\n0.107521 0.892479 0.392479 Sb\n0.392479 0.107521 0.892479 Sb\n0.892479 0.392479 0.107521 Sb\n0.607521 0.607521 0.607521 Sb\n0.558853 0.058853 0.441147 Sb\n0.441147 0.558853 0.058853 Sb\n0.058853 0.441147 0.558853 Sb\n0.941147 0.941147 0.941147 Sb\n0.441147 0.941147 0.558853 Sb\n0.558853 0.441147 0.941147 Sb\n0.941147 0.558853 0.441147 Sb\n0.058853 0.058853 0.058853 Sb\n0.237404 0.184324 0.567937 I\n0.567937 0.237404 0.184324 I\n0.184324 0.567937 0.237404 I\n0.315676 0.432063 0.737404 I\n0.067937 0.262596 0.815676 I\n0.815676 0.067937 0.262596 I\n0.932063 0.762596 0.684324 I\n0.432063 0.737404 0.315676 I\n0.684324 0.932063 0.762596 I\n0.737404 0.315676 0.432063 I\n0.762596 0.684324 0.932063 I\n0.262596 0.815676 0.067937 I\n0.762596 0.815676 0.432063 I\n0.432063 0.762596 0.815676 I\n0.815676 0.432063 0.762596 I\n0.684324 0.567937 0.262596 I\n0.932063 0.737404 0.184324 I\n0.184324 0.932063 0.737404 I\n0.067937 0.237404 0.315676 I\n0.567937 0.262596 0.684324 I\n0.315676 0.067937 0.237404 I\n0.262596 0.684324 0.567937 I\n0.237404 0.315676 0.067937 I\n0.737404 0.184324 0.932063 I\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Hg",
"Sb",
"I"
],
"chemical_system": "Hg-I-Sb",
"density": 7.040272034448397,
"density_atomic": 0.02674746568141818,
"volume": 2691.843812702575,
"volume_molar": 22.514808811152754,
"formula_full": "Hg32 Sb16 I24",
"formula_reduced": "Hg4Sb2I3",
"formula_anonymous": "A2B3C4",
"energy": -137.76138721,
"energy_per_atom": -1.913352600138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.59338721,
"band_gap": 0.7163999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.888000Z",
"spacegroup": 205
},
{
"id": "mp-1019610",
"created_at": "2022-09-04T14:39:41.302330Z",
"structure_string": "Cs16 Mg8 Si40 O96\n1.0\n13.897752 0.000000 0.000000\n0.000000 13.910412 0.000000\n0.000000 0.000000 13.923183\nCs Mg Si O\n16 8 40 96\ndirect\n0.854451 0.628245 0.137800 Cs\n0.145549 0.128245 0.362200 Cs\n0.645549 0.371755 0.637800 Cs\n0.354451 0.871755 0.862200 Cs\n0.145549 0.371755 0.862200 Cs\n0.854451 0.871755 0.637800 Cs\n0.354451 0.628245 0.362200 Cs\n0.645549 0.128245 0.137800 Cs\n0.611359 0.883574 0.395572 Cs\n0.388641 0.383574 0.104428 Cs\n0.888641 0.116426 0.895572 Cs\n0.111359 0.616426 0.604428 Cs\n0.388641 0.116426 0.604428 Cs\n0.611359 0.616426 0.895572 Cs\n0.111359 0.883574 0.104428 Cs\n0.888641 0.383574 0.395572 Cs\n0.069229 0.877742 0.837930 Mg\n0.930771 0.377742 0.662070 Mg\n0.430771 0.122258 0.337930 Mg\n0.569229 0.622258 0.162070 Mg\n0.930771 0.122258 0.162070 Mg\n0.069229 0.622258 0.337930 Mg\n0.569229 0.877742 0.662070 Mg\n0.430771 0.377742 0.837930 Mg\n0.400188 0.626492 0.666812 Si\n0.599812 0.126492 0.833188 Si\n0.099812 0.373508 0.166812 Si\n0.900188 0.873508 0.333188 Si\n0.599812 0.373508 0.333188 Si\n0.400188 0.873508 0.166812 Si\n0.900188 0.626492 0.833188 Si\n0.099812 0.126492 0.666812 Si\n0.361540 0.088215 0.118192 Si\n0.638460 0.588215 0.381808 Si\n0.138460 0.911785 0.618192 Si\n0.861540 0.411785 0.881808 Si\n0.638460 0.911785 0.881808 Si\n0.361540 0.411785 0.618192 Si\n0.861540 0.088215 0.381808 Si\n0.138460 0.588215 0.118192 Si\n0.889476 0.154938 0.596051 Si\n0.110524 0.654938 0.903949 Si\n0.610524 0.845062 0.096051 Si\n0.389476 0.345062 0.403949 Si\n0.110524 0.845062 0.403949 Si\n0.889476 0.345062 0.096051 Si\n0.389476 0.154938 0.903949 Si\n0.610524 0.654938 0.596051 Si\n0.180725 0.408959 0.371631 Si\n0.819275 0.908959 0.128369 Si\n0.319275 0.591041 0.871631 Si\n0.680725 0.091041 0.628369 Si\n0.819275 0.591041 0.628369 Si\n0.180725 0.091041 0.871631 Si\n0.680725 0.408959 0.128369 Si\n0.319275 0.908959 0.371631 Si\n0.648876 0.331714 0.920015 Si\n0.351124 0.831714 0.579985 Si\n0.851124 0.668286 0.420015 Si\n0.148876 0.168286 0.079985 Si\n0.351124 0.668286 0.079985 Si\n0.648876 0.168286 0.420015 Si\n0.148876 0.331714 0.579985 Si\n0.851124 0.831714 0.920015 Si\n0.845768 0.969544 0.373502 O\n0.154232 0.469544 0.126498 O\n0.654232 0.030456 0.873502 O\n0.345768 0.530456 0.626498 O\n0.154232 0.030456 0.626498 O\n0.845768 0.530456 0.873502 O\n0.345768 0.969544 0.126498 O\n0.654232 0.469544 0.373502 O\n0.593833 0.606365 0.489656 O\n0.406167 0.106365 0.010344 O\n0.906167 0.393635 0.989656 O\n0.093833 0.893635 0.510344 O\n0.406167 0.393635 0.510344 O\n0.593833 0.893635 0.989656 O\n0.093833 0.606365 0.010344 O\n0.906167 0.106365 0.489656 O\n0.517189 0.882405 0.161250 O\n0.482811 0.382405 0.338750 O\n0.982811 0.117595 0.661250 O\n0.017189 0.617595 0.838750 O\n0.482811 0.117595 0.838750 O\n0.517189 0.617595 0.661250 O\n0.017189 0.882405 0.338750 O\n0.982811 0.382405 0.161250 O\n0.376986 0.231606 0.406878 O\n0.623014 0.731606 0.093122 O\n0.123014 0.768394 0.906878 O\n0.876986 0.268394 0.593122 O\n0.623014 0.768394 0.593122 O\n0.376986 0.268394 0.906878 O\n0.876986 0.231606 0.093122 O\n0.123014 0.731606 0.406878 O\n0.627077 0.145207 0.720393 O\n0.372923 0.645207 0.779607 O\n0.872923 0.854793 0.220393 O\n0.127077 0.354793 0.279607 O\n0.372923 0.854793 0.279607 O\n0.627077 0.354793 0.220393 O\n0.127077 0.145207 0.779607 O\n0.872923 0.645207 0.720393 O\n0.246899 0.865224 0.624391 O\n0.753101 0.365224 0.875609 O\n0.253101 0.134776 0.124391 O\n0.746899 0.634776 0.375609 O\n0.753101 0.134776 0.375609 O\n0.246899 0.634776 0.124391 O\n0.746899 0.865224 0.875609 O\n0.253101 0.365224 0.624391 O\n0.352110 0.482852 0.887434 O\n0.647890 0.982852 0.612566 O\n0.147890 0.517148 0.387434 O\n0.852110 0.017148 0.112566 O\n0.647890 0.517148 0.112566 O\n0.352110 0.017148 0.387434 O\n0.852110 0.482852 0.612566 O\n0.147890 0.982852 0.887434 O\n0.153465 0.163631 0.961486 O\n0.846535 0.663631 0.538514 O\n0.346535 0.836369 0.461486 O\n0.653465 0.336369 0.038514 O\n0.846535 0.836369 0.038514 O\n0.153465 0.336369 0.461486 O\n0.653465 0.163631 0.538514 O\n0.346535 0.663631 0.961486 O\n0.064979 0.394019 0.626128 O\n0.935021 0.894019 0.873872 O\n0.435021 0.605981 0.126128 O\n0.564979 0.105981 0.373872 O\n0.935021 0.605981 0.373872 O\n0.064979 0.105981 0.126128 O\n0.564979 0.394019 0.873872 O\n0.435021 0.894019 0.626128 O\n0.859097 0.714371 0.899033 O\n0.140903 0.214371 0.600967 O\n0.640903 0.285629 0.399033 O\n0.359097 0.785629 0.100967 O\n0.140903 0.285629 0.100967 O\n0.859097 0.785629 0.399033 O\n0.359097 0.714371 0.600967 O\n0.640903 0.214371 0.899033 O\n0.069839 0.631280 0.198694 O\n0.930161 0.131280 0.301306 O\n0.430161 0.368720 0.698694 O\n0.569839 0.868720 0.801306 O\n0.930161 0.368720 0.801306 O\n0.069839 0.868720 0.698694 O\n0.569839 0.631280 0.301306 O\n0.430161 0.131280 0.198694 O\n0.798177 0.401729 0.148223 O\n0.201823 0.901729 0.351777 O\n0.701823 0.598271 0.648223 O\n0.298177 0.098271 0.851777 O\n0.201823 0.598271 0.851777 O\n0.798177 0.098271 0.648223 O\n0.298177 0.401729 0.351777 O\n0.701823 0.901729 0.148223 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Si",
"O"
],
"chemical_system": "Cs-Mg-O-Si",
"density": 3.0724202256555344,
"density_atomic": 0.05944247729279669,
"volume": 2691.6778587790955,
"volume_molar": 10.131039341339447,
"formula_full": "Cs16 Mg8 Si40 O96",
"formula_reduced": "Cs2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1221.58927531,
"energy_per_atom": -7.634932970687499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1155.63727531,
"band_gap": 4.478400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0660005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.974000Z",
"spacegroup": 61
}
]
}