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{
"id": "mp-1223684",
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"structure_string": "K2 Na2 Mg6 Zn4 Si24 O60\n1.0\n5.147719 8.915392 0.000000\n-5.147719 8.915392 0.000000\n0.000000 0.001197 14.440181\nK Na Mg Zn Si O\n2 2 6 4 24 60\ndirect\n0.000118 0.999882 0.500000 K\n0.000031 0.999969 0.000000 K\n0.333401 0.333280 0.250008 Na\n0.666720 0.666599 0.749992 Na\n0.333281 0.333667 0.503809 Mg\n0.333340 0.333311 0.996437 Mg\n0.666689 0.666660 0.003563 Mg\n0.666333 0.666719 0.496191 Mg\n0.500459 0.000038 0.500013 Mg\n0.999962 0.499541 0.499987 Mg\n0.500222 0.499778 0.500000 Zn\n0.499681 0.999996 0.000006 Zn\n0.000004 0.500319 0.999994 Zn\n0.500289 0.499711 0.000000 Zn\n0.352328 0.885446 0.359826 Si\n0.885366 0.762167 0.359860 Si\n0.762410 0.351407 0.359737 Si\n0.351480 0.886275 0.140288 Si\n0.886288 0.762275 0.140291 Si\n0.762230 0.351496 0.140286 Si\n0.237725 0.113712 0.859709 Si\n0.648504 0.237770 0.859714 Si\n0.113725 0.648520 0.859712 Si\n0.237833 0.114634 0.640140 Si\n0.648593 0.237590 0.640263 Si\n0.114554 0.647672 0.640174 Si\n0.650084 0.113190 0.139409 Si\n0.113234 0.236654 0.139381 Si\n0.236717 0.650059 0.139438 Si\n0.649438 0.113876 0.360547 Si\n0.114035 0.236600 0.360568 Si\n0.236408 0.650164 0.360544 Si\n0.763400 0.885965 0.639432 Si\n0.349836 0.763592 0.639456 Si\n0.886124 0.350562 0.639453 Si\n0.763346 0.886766 0.860619 Si\n0.349941 0.763283 0.860562 Si\n0.886810 0.349916 0.860591 Si\n0.274514 0.783305 0.383297 O\n0.782235 0.942046 0.383637 O\n0.942181 0.275716 0.383671 O\n0.274932 0.783141 0.116576 O\n0.783162 0.941953 0.116536 O\n0.941905 0.274937 0.116602 O\n0.058047 0.216838 0.883464 O\n0.725063 0.058095 0.883398 O\n0.216859 0.725068 0.883424 O\n0.057954 0.217765 0.616363 O\n0.724284 0.057819 0.616329 O\n0.216695 0.725486 0.616703 O\n0.726063 0.216180 0.116246 O\n0.216163 0.057741 0.116190 O\n0.057809 0.726027 0.116234 O\n0.726348 0.216048 0.383665 O\n0.217002 0.057742 0.383905 O\n0.057567 0.725297 0.383922 O\n0.942258 0.782998 0.616095 O\n0.274703 0.942433 0.616078 O\n0.783952 0.273652 0.616335 O\n0.942259 0.783837 0.883810 O\n0.273973 0.942191 0.883766 O\n0.783820 0.273937 0.883754 O\n0.494729 0.845580 0.423532 O\n0.845413 0.659710 0.423581 O\n0.660395 0.495436 0.423120 O\n0.495631 0.844129 0.076856 O\n0.844162 0.660202 0.076868 O\n0.660196 0.495644 0.076907 O\n0.339798 0.155838 0.923132 O\n0.504356 0.339804 0.923093 O\n0.155871 0.504369 0.923144 O\n0.340290 0.154587 0.576419 O\n0.504564 0.339605 0.576880 O\n0.154420 0.505271 0.576468 O\n0.501407 0.157744 0.079831 O\n0.157739 0.340852 0.079846 O\n0.340891 0.501375 0.079897 O\n0.502262 0.156231 0.420473 O\n0.156185 0.341571 0.420437 O\n0.340753 0.501462 0.420117 O\n0.658429 0.843815 0.579563 O\n0.498538 0.659247 0.579883 O\n0.843769 0.497738 0.579527 O\n0.659148 0.842261 0.920154 O\n0.498625 0.659109 0.920103 O\n0.842256 0.498593 0.920169 O\n0.392509 0.871900 0.249900 O\n0.871879 0.735736 0.249909 O\n0.735603 0.392384 0.249931 O\n0.264264 0.128121 0.750091 O\n0.607616 0.264397 0.750069 O\n0.128100 0.607491 0.750100 O\n0.601069 0.135370 0.249878 O\n0.135321 0.263480 0.249904 O\n0.263582 0.601214 0.249978 O\n0.736520 0.864679 0.750096 O\n0.398786 0.736418 0.750022 O\n0.864630 0.398931 0.750122 O\n",
"nsites": 98,
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"elements": [
"K",
"Na",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "K-Mg-Na-O-Si-Zn",
"density": 2.713195520836915,
"density_atomic": 0.07393807983629604,
"volume": 1325.4333926033607,
"volume_molar": 8.14484332475692,
"formula_full": "K2 Na2 Mg6 Zn4 Si24 O60",
"formula_reduced": "KNaMg3Zn2(Si2O5)6",
"formula_anonymous": "ABC2D3E12F30",
"energy": -748.82120683,
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"band_gap": 4.285,
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"total_magnetization": 0.0004916,
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"updated_at": "2021-11-28T01:35:27.568000Z",
"spacegroup": 5
},
{
"id": "mp-707803",
"created_at": "2022-09-04T14:41:54.215813Z",
"structure_string": "Cs8 H16 Ru4 N4 Cl20 O12\n1.0\n7.072140 0.000000 0.000000\n0.000000 11.944292 0.000000\n0.000000 3.832787 15.982918\nCs H Ru N Cl O\n8 16 4 4 20 12\ndirect\n0.961735 0.551331 0.661341 Cs\n0.461735 0.448669 0.838659 Cs\n0.038265 0.448669 0.338659 Cs\n0.538265 0.551331 0.161341 Cs\n0.841740 0.157887 0.924217 Cs\n0.341740 0.842113 0.575783 Cs\n0.158260 0.842113 0.075783 Cs\n0.658260 0.157887 0.424217 Cs\n0.863576 0.585727 0.922022 H\n0.363576 0.414273 0.577978 H\n0.136424 0.414273 0.077978 H\n0.636424 0.585727 0.422022 H\n0.885324 0.630363 0.007435 H\n0.385324 0.369637 0.492565 H\n0.114676 0.369637 0.992565 H\n0.614676 0.630363 0.507435 H\n0.752632 0.271816 0.701271 H\n0.252632 0.728184 0.798729 H\n0.247368 0.728184 0.298729 H\n0.747368 0.271816 0.201271 H\n0.560603 0.221022 0.728406 H\n0.060603 0.778978 0.771594 H\n0.439397 0.778978 0.271594 H\n0.939397 0.221022 0.228406 H\n0.659781 0.795538 0.900409 Ru\n0.159781 0.204462 0.599591 Ru\n0.340219 0.204462 0.099591 Ru\n0.840219 0.795538 0.400409 Ru\n0.019856 0.086014 0.640595 N\n0.519856 0.913986 0.859405 N\n0.980144 0.913986 0.359405 N\n0.480144 0.086014 0.140595 N\n0.831264 0.835797 0.537078 Cl\n0.331264 0.164203 0.962922 Cl\n0.168736 0.164203 0.462922 Cl\n0.668736 0.835797 0.037078 Cl\n0.673470 0.735526 0.771824 Cl\n0.173470 0.264474 0.728176 Cl\n0.326530 0.264474 0.228176 Cl\n0.826530 0.735526 0.271824 Cl\n0.887739 0.325181 0.557452 Cl\n0.387739 0.674819 0.942548 Cl\n0.112261 0.674819 0.442548 Cl\n0.612261 0.325181 0.057452 Cl\n0.452758 0.100987 0.632386 Cl\n0.952758 0.899013 0.867614 Cl\n0.547242 0.899013 0.367614 Cl\n0.047242 0.100987 0.132386 Cl\n0.469367 0.552997 0.618359 Cl\n0.969367 0.447003 0.881641 Cl\n0.530633 0.447003 0.381641 Cl\n0.030633 0.552997 0.118359 Cl\n0.823451 0.647508 0.951207 O\n0.323451 0.352492 0.548793 O\n0.176549 0.352492 0.048793 O\n0.676549 0.647508 0.451207 O\n0.922440 0.007365 0.667214 O\n0.422440 0.992635 0.832786 O\n0.077560 0.992635 0.332786 O\n0.577560 0.007365 0.167214 O\n0.666518 0.259293 0.749178 O\n0.166518 0.740707 0.750822 O\n0.333482 0.740707 0.250822 O\n0.833482 0.259293 0.249178 O\n",
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],
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"density_atomic": 0.04740374369743366,
"volume": 1350.1043379294288,
"volume_molar": 12.703934943277543,
"formula_full": "Cs8 H16 Ru4 N4 Cl20 O12",
"formula_reduced": "Cs2H4RuNCl5O3",
"formula_anonymous": "ABC2D3E4F5",
"energy": -318.29471778,
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"updated_at": "2021-11-28T01:35:29.555000Z",
"spacegroup": 14
},
{
"id": "mp-758399",
"created_at": "2022-09-04T14:41:49.857381Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.165857 0.000000 0.000000\n-2.397411 6.988614 0.000000\n-0.549003 -1.338275 15.089494\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.614553 0.689860 0.867420 Li\n0.052073 0.975397 0.798985 Li\n0.281931 0.357482 0.533962 Li\n0.718069 0.642518 0.466038 Li\n0.947927 0.024603 0.201015 Li\n0.385447 0.310140 0.132580 Li\n0.000000 0.000000 0.000000 V\n0.667128 0.167094 0.666397 V\n0.332872 0.832906 0.333603 V\n0.000000 0.500000 0.000000 Cr\n0.666435 0.666554 0.666829 Cr\n0.333565 0.333446 0.333171 Cr\n0.558208 0.113371 0.879814 P\n0.110362 0.554975 0.786708 P\n0.222760 0.778177 0.547329 P\n0.777240 0.221823 0.452671 P\n0.889638 0.445025 0.213292 P\n0.441792 0.886629 0.120186 P\n0.340355 0.322030 0.980385 H\n0.006061 0.984279 0.646857 H\n0.327076 0.349059 0.686458 H\n0.672924 0.650941 0.313542 H\n0.993939 0.015721 0.353143 H\n0.659645 0.677970 0.019615 H\n0.823697 0.706720 0.984326 O\n0.286907 0.988541 0.915585 O\n0.659367 0.313339 0.932172 O\n0.190777 0.545259 0.885462 O\n0.774209 0.007155 0.886685 O\n0.892777 0.659907 0.779713 O\n0.381855 0.679194 0.750423 O\n0.844975 0.956433 0.683435 O\n0.478053 0.125057 0.781393 O\n0.008820 0.354724 0.735101 O\n0.324287 0.978867 0.598469 O\n0.488115 0.377056 0.649859 O\n0.951213 0.653792 0.583288 O\n0.440200 0.673394 0.553985 O\n0.856082 0.209896 0.551470 O\n0.143918 0.790104 0.448530 O\n0.559800 0.326606 0.446015 O\n0.048787 0.346208 0.416712 O\n0.511885 0.622944 0.350141 O\n0.675713 0.021133 0.401531 O\n0.991180 0.645276 0.264899 O\n0.521947 0.874943 0.218607 O\n0.155025 0.043567 0.316565 O\n0.618145 0.320806 0.249577 O\n0.107223 0.340093 0.220287 O\n0.225791 0.992845 0.113315 O\n0.809223 0.454741 0.114538 O\n0.340633 0.686661 0.067828 O\n0.713093 0.011459 0.084415 O\n0.176303 0.293280 0.015674 O\n",
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"formula_full": "Li6 V3 Cr3 P6 H6 O30",
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{
"id": "mp-735489",
"created_at": "2022-09-04T14:41:48.831535Z",
"structure_string": "K4 Ca4 Cr4 H40 C24 O68\n1.0\n11.319037 0.000000 0.000000\n0.000000 11.181864 0.000000\n0.000000 8.927935 13.519576\nK Ca Cr H C O\n4 4 4 40 24 68\ndirect\n0.279815 0.733768 0.930858 K\n0.220185 0.733768 0.430858 K\n0.720185 0.266232 0.069142 K\n0.779815 0.266232 0.569142 K\n0.594128 0.895930 0.648244 Ca\n0.905872 0.895930 0.148244 Ca\n0.405872 0.104070 0.351756 Ca\n0.094128 0.104070 0.851756 Ca\n0.092855 0.728045 0.677007 Cr\n0.407145 0.728045 0.177007 Cr\n0.907145 0.271955 0.322993 Cr\n0.592855 0.271955 0.822993 Cr\n0.569121 0.988288 0.797919 H\n0.930879 0.988288 0.297919 H\n0.430879 0.011712 0.202081 H\n0.069121 0.011712 0.702081 H\n0.669194 0.869219 0.837720 H\n0.830806 0.869219 0.337720 H\n0.330806 0.130781 0.162280 H\n0.169194 0.130781 0.662280 H\n0.472533 0.166474 0.599429 H\n0.027467 0.166474 0.099429 H\n0.527467 0.833526 0.400571 H\n0.972533 0.833526 0.900571 H\n0.535348 0.211311 0.502440 H\n0.964652 0.211311 0.002440 H\n0.464652 0.788689 0.497560 H\n0.035348 0.788689 0.997560 H\n0.785098 0.772971 0.982580 H\n0.714902 0.772971 0.482580 H\n0.214902 0.227029 0.017420 H\n0.285098 0.227029 0.517420 H\n0.793656 0.685765 0.931616 H\n0.706344 0.685765 0.431616 H\n0.206344 0.314235 0.068384 H\n0.293656 0.314235 0.568384 H\n0.095917 0.481331 0.104551 H\n0.404083 0.481331 0.604551 H\n0.904083 0.518669 0.895449 H\n0.595917 0.518669 0.395449 H\n0.060955 0.424418 0.041394 H\n0.439045 0.424418 0.541394 H\n0.939045 0.575582 0.958606 H\n0.560955 0.575582 0.458606 H\n0.534076 0.671444 0.019982 H\n0.965924 0.671444 0.519982 H\n0.465924 0.328556 0.980018 H\n0.034076 0.328556 0.480018 H\n0.561972 0.561402 0.991543 H\n0.938028 0.561402 0.491543 H\n0.438028 0.438598 0.008457 H\n0.061972 0.438598 0.508457 H\n0.861988 0.800865 0.606304 C\n0.638012 0.800865 0.106304 C\n0.138012 0.199135 0.393696 C\n0.361988 0.199135 0.893696 C\n0.887299 0.882162 0.657163 C\n0.612701 0.882162 0.157163 C\n0.112701 0.117838 0.342837 C\n0.387299 0.117838 0.842837 C\n0.314781 0.802388 0.708981 C\n0.185219 0.802388 0.208981 C\n0.685219 0.197612 0.291019 C\n0.814781 0.197612 0.791019 C\n0.298615 0.887460 0.595481 C\n0.201385 0.887460 0.095481 C\n0.701385 0.112540 0.404519 C\n0.798615 0.112540 0.904519 C\n0.132960 0.452115 0.719871 C\n0.367040 0.452115 0.219871 C\n0.867040 0.547885 0.280129 C\n0.632960 0.547885 0.780129 C\n0.047897 0.433235 0.801702 C\n0.452103 0.433235 0.301702 C\n0.952103 0.566765 0.198298 C\n0.547897 0.566765 0.698298 C\n0.954668 0.745396 0.592891 O\n0.545332 0.745396 0.092891 O\n0.045332 0.254604 0.407109 O\n0.454668 0.254604 0.907109 O\n0.759953 0.795627 0.580604 O\n0.740047 0.795627 0.080604 O\n0.240047 0.204373 0.419396 O\n0.259953 0.204373 0.919396 O\n0.994303 0.866790 0.690616 O\n0.505697 0.866790 0.190616 O\n0.005697 0.133210 0.309384 O\n0.494303 0.133210 0.809384 O\n0.808966 0.956771 0.660509 O\n0.691034 0.956771 0.160509 O\n0.191034 0.043229 0.339491 O\n0.308966 0.043229 0.839491 O\n0.224086 0.726072 0.759599 O\n0.275914 0.726072 0.259599 O\n0.775914 0.273928 0.240401 O\n0.724086 0.273928 0.740401 O\n0.408139 0.810136 0.745695 O\n0.091861 0.810136 0.245695 O\n0.591861 0.189864 0.254305 O\n0.908139 0.189864 0.754305 O\n0.195022 0.876377 0.566858 O\n0.304978 0.876377 0.066858 O\n0.804978 0.123623 0.433142 O\n0.695022 0.123623 0.933142 O\n0.383122 0.958033 0.540727 O\n0.116878 0.958033 0.040727 O\n0.616878 0.041967 0.459273 O\n0.883122 0.041967 0.959273 O\n0.168048 0.582588 0.658276 O\n0.331952 0.582588 0.158276 O\n0.831952 0.417412 0.341724 O\n0.668048 0.417412 0.841724 O\n0.161429 0.346657 0.717943 O\n0.338571 0.346657 0.217943 O\n0.838571 0.653343 0.282057 O\n0.661429 0.653343 0.782057 O\n0.016755 0.550633 0.793641 O\n0.483245 0.550633 0.293641 O\n0.983245 0.449367 0.206359 O\n0.516755 0.449367 0.706359 O\n0.015117 0.310504 0.868198 O\n0.484883 0.310504 0.368198 O\n0.984883 0.689496 0.131802 O\n0.515117 0.689496 0.631802 O\n0.615448 0.929581 0.781938 O\n0.884552 0.929581 0.281938 O\n0.384552 0.070419 0.218062 O\n0.115448 0.070419 0.718062 O\n0.549941 0.158980 0.574332 O\n0.950059 0.158980 0.074332 O\n0.450059 0.841020 0.425668 O\n0.049941 0.841020 0.925668 O\n0.805866 0.780837 0.920329 O\n0.694134 0.780837 0.420329 O\n0.194134 0.219163 0.079671 O\n0.305866 0.219163 0.579671 O\n0.121909 0.482248 0.046102 O\n0.378091 0.482248 0.546102 O\n0.878091 0.517752 0.953898 O\n0.621909 0.517752 0.453898 O\n0.508939 0.639199 0.977036 O\n0.991061 0.639199 0.477036 O\n0.491061 0.360801 0.022964 O\n0.008939 0.360801 0.522964 O\n",
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"formula_full": "K4 Ca4 Cr4 H40 C24 O68",
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},
{
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{
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{
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]
}