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{
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"structure_string": "Y1 Th1 Ru2\n1.0\n0.000000 3.488356 3.488356\n3.488356 0.000000 3.488356\n3.488356 3.488356 0.000000\nY Th Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Th\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Li6 Sb2 S8\n1.0\n7.508078 0.000000 0.000000\n0.000000 6.374152 0.000000\n0.000000 2.128868 6.106725\nLi Sb S\n6 2 8\ndirect\n0.613026 0.250000 0.000000 Li\n0.386974 0.750000 0.000000 Li\n0.401350 0.250000 0.500000 Li\n0.857381 0.250000 0.500000 Li\n0.598650 0.750000 0.500000 Li\n0.142619 0.750000 0.500000 Li\n0.137272 0.250000 0.000000 Sb\n0.862728 0.750000 0.000000 Sb\n0.364077 0.021689 0.251056 S\n0.109727 0.499866 0.235417 S\n0.635923 0.521689 0.251056 S\n0.890273 0.999866 0.235417 S\n0.109727 0.000134 0.764583 S\n0.364077 0.478311 0.748944 S\n0.890273 0.500134 0.764583 S\n0.635923 0.978311 0.748944 S\n",
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{
"id": "mp-1520763",
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"structure_string": "Ba2 Sr2 Eu2 W2 O12\n1.0\n6.016237 0.000000 0.000000\n0.000000 6.016237 0.000000\n0.000000 0.000000 8.780980\nBa Sr Eu W O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.749673 Sr\n0.000000 0.500000 0.250327 Sr\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.000000 0.260112 W\n0.000000 0.500000 0.739888 W\n0.500000 0.000000 0.032595 O\n0.000000 0.500000 0.967405 O\n0.500000 0.000000 0.481733 O\n0.000000 0.500000 0.518267 O\n0.710201 0.649204 0.737762 O\n0.289799 0.350796 0.737762 O\n0.850796 0.210201 0.737762 O\n0.149204 0.789799 0.737762 O\n0.789799 0.149204 0.262238 O\n0.210201 0.850796 0.262238 O\n0.649204 0.710201 0.262238 O\n0.350796 0.289799 0.262238 O\n",
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"spacegroup": 90
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{
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"structure_string": "Li1 Tb1 Cu2 P2\n1.0\n1.994416 -3.454429 0.000000\n1.994416 3.454429 0.000000\n0.000000 0.000000 6.589894\nLi Tb Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.668067 Cu\n0.666667 0.333333 0.331933 Cu\n0.333333 0.666667 0.262492 P\n0.666667 0.333333 0.737508 P\n",
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"spacegroup": 164
},
{
"id": "mp-754518",
"created_at": "2022-09-04T14:46:17.462621Z",
"structure_string": "Fe4 O6 F2\n1.0\n3.011806 0.000000 0.000000\n0.000000 4.749616 0.000000\n0.000000 0.000000 9.900078\nFe O F\n4 6 2\ndirect\n0.000000 0.224378 0.856619 Fe\n0.000000 0.775622 0.356619 Fe\n0.500000 0.720521 0.642584 Fe\n0.500000 0.279479 0.142584 Fe\n0.000000 0.934203 0.715238 O\n0.000000 0.576216 0.537197 O\n0.000000 0.065797 0.215238 O\n0.000000 0.423784 0.037197 O\n0.500000 0.426438 0.781827 O\n0.500000 0.573562 0.281827 O\n0.500000 0.000238 0.954621 F\n0.500000 0.999762 0.454621 F\n",
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{
"id": "mp-1176900",
"created_at": "2022-09-04T14:46:17.483336Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.911969 -8.507780 0.000000\n4.911969 8.507780 0.000000\n0.000000 0.000000 13.906580\nLi V P O\n12 6 16 58\ndirect\n0.101749 0.762970 0.056579 Li\n0.237270 0.896016 0.566040 Li\n0.658747 0.762730 0.566040 Li\n0.000000 0.000000 0.879239 Li\n0.661222 0.898251 0.056579 Li\n0.237030 0.338778 0.056579 Li\n0.561115 0.989029 0.443871 Li\n0.103984 0.341253 0.566040 Li\n0.666667 0.333333 0.111413 Li\n0.010971 0.572086 0.443871 Li\n0.427914 0.438885 0.443871 Li\n0.333333 0.666667 0.985991 Li\n0.765887 0.098051 0.250275 V\n0.896745 0.234704 0.753426 V\n0.337959 0.103255 0.753426 V\n0.332164 0.234113 0.250275 V\n0.901949 0.667836 0.250275 V\n0.765296 0.662041 0.753426 V\n0.108789 0.758237 0.843700 P\n0.248007 0.899695 0.343138 P\n0.651688 0.751993 0.343138 P\n0.000000 0.000000 0.124915 P\n0.000000 0.000000 0.626981 P\n0.649448 0.891211 0.843700 P\n0.564835 0.985522 0.658025 P\n0.241763 0.350552 0.843700 P\n0.421154 0.980488 0.157102 P\n0.100305 0.348312 0.343138 P\n0.019512 0.440666 0.157102 P\n0.666667 0.333333 0.373160 P\n0.666667 0.333333 0.872819 P\n0.014478 0.579312 0.658025 P\n0.420688 0.435165 0.658025 P\n0.559334 0.578846 0.157102 P\n0.093248 0.670137 0.568501 O\n0.082901 0.751910 0.340926 O\n0.329196 0.882370 0.073646 O\n0.250895 0.923732 0.838254 O\n0.959316 0.772632 0.830050 O\n0.008799 0.854676 0.164320 O\n0.810636 0.760667 0.321529 O\n0.553174 0.670804 0.073646 O\n0.672837 0.749105 0.838254 O\n0.149595 0.999249 0.669028 O\n0.239333 0.049969 0.321529 O\n0.849654 0.850405 0.669028 O\n0.000000 0.000000 0.016721 O\n0.000000 0.000000 0.519493 O\n0.845878 0.991201 0.164320 O\n0.227368 0.186684 0.830050 O\n0.145324 0.154122 0.164320 O\n0.669009 0.917099 0.340926 O\n0.543315 0.876593 0.750686 O\n0.576889 0.906752 0.568501 O\n0.565240 0.887485 0.933241 O\n0.813316 0.040684 0.830050 O\n0.000751 0.150346 0.669028 O\n0.590955 0.004303 0.160066 O\n0.950031 0.189364 0.321529 O\n0.248090 0.330991 0.340926 O\n0.340366 0.880490 0.253923 O\n0.334120 0.912525 0.434426 O\n0.329863 0.423111 0.568501 O\n0.416649 0.000929 0.658052 O\n0.714596 0.143255 0.673394 O\n0.076268 0.327163 0.838254 O\n0.660078 0.179507 0.332168 O\n0.854732 0.293552 0.169407 O\n0.117630 0.446826 0.073646 O\n0.087475 0.421595 0.434426 O\n0.119510 0.459876 0.253923 O\n0.999071 0.415720 0.658052 O\n0.517341 0.185482 0.830110 O\n0.438820 0.145268 0.169407 O\n0.814518 0.331859 0.830110 O\n0.666667 0.333333 0.980073 O\n0.666667 0.333333 0.480086 O\n0.820493 0.480571 0.332168 O\n0.428660 0.285404 0.673394 O\n0.519429 0.339922 0.332168 O\n0.995697 0.586652 0.160066 O\n0.123407 0.666723 0.750686 O\n0.112515 0.677755 0.933241 O\n0.856745 0.571340 0.673394 O\n0.668141 0.482659 0.830110 O\n0.706448 0.561180 0.169407 O\n0.413348 0.409045 0.160066 O\n0.322245 0.434760 0.933241 O\n0.333277 0.456685 0.750686 O\n0.584280 0.583351 0.658052 O\n0.578405 0.665880 0.434426 O\n0.540124 0.659634 0.253923 O\n",
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{
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"structure_string": "Mg8 Sb8 As16 Se8 O56\n1.0\n-8.793643 8.793643 5.319831\n8.793643 -8.793643 5.319831\n8.793643 8.793643 -5.319831\nMg Sb As Se O\n8 8 16 8 56\ndirect\n0.055797 0.688703 0.085551 Mg\n0.220246 0.805797 0.867094 Mg\n0.311297 0.396848 0.367094 Mg\n0.029754 0.944203 0.632906 Mg\n0.194203 0.061297 0.414449 Mg\n0.646848 0.779754 0.585551 Mg\n0.938703 0.353152 0.132906 Mg\n0.603152 0.970246 0.914449 Mg\n0.742420 0.603272 0.498726 Sb\n0.104546 0.243694 0.501274 Sb\n0.507580 0.146728 0.001274 Sb\n0.396728 0.895454 0.139148 Sb\n0.145454 0.506306 0.998726 Sb\n0.853272 0.854546 0.360852 Sb\n0.756306 0.257580 0.860852 Sb\n0.493694 0.492420 0.639148 Sb\n0.535221 0.244510 0.586961 As\n0.139876 0.969534 0.977807 As\n0.258273 0.587931 0.477807 As\n0.494510 0.407549 0.209288 As\n0.219534 0.741727 0.329658 As\n0.657549 0.948260 0.413039 As\n0.051740 0.464779 0.709288 As\n0.030466 0.008273 0.170342 As\n0.198260 0.285221 0.790712 As\n0.592451 0.801740 0.086961 As\n0.110124 0.780466 0.522193 As\n0.412069 0.889876 0.670342 As\n0.714779 0.505490 0.913039 As\n0.991727 0.162069 0.022193 As\n0.837931 0.860124 0.829658 As\n0.755490 0.342451 0.290712 As\n0.391539 0.128286 0.250379 Se\n0.877907 0.141160 0.749621 Se\n0.871714 0.122093 0.263254 Se\n0.391160 0.141539 0.763254 Se\n0.378286 0.627907 0.236746 Se\n0.858461 0.621714 0.249621 Se\n0.858840 0.608461 0.736746 Se\n0.372093 0.608840 0.750379 Se\n0.833898 0.920073 0.722262 O\n0.409807 0.785557 0.563021 O\n0.091589 0.255467 0.353692 O\n0.532313 0.818000 0.975861 O\n0.987897 0.841589 0.336123 O\n0.744533 0.098225 0.836123 O\n0.689703 0.458003 0.612040 O\n0.407861 0.193548 0.475861 O\n0.843999 0.806867 0.494802 O\n0.068000 0.592139 0.785687 O\n0.650803 0.156001 0.962867 O\n0.443548 0.467687 0.285687 O\n0.840193 0.964443 0.936979 O\n0.505467 0.651775 0.663877 O\n0.170073 0.947811 0.586175 O\n0.580616 0.780927 0.312343 O\n0.027465 0.903214 0.063021 O\n0.404038 0.672337 0.112040 O\n0.079927 0.802189 0.913825 O\n0.416102 0.829927 0.777738 O\n0.922337 0.310297 0.768300 O\n0.222535 0.846786 0.436979 O\n0.717687 0.932000 0.524139 O\n0.052189 0.638364 0.222262 O\n0.781416 0.481727 0.812343 O\n0.599197 0.593999 0.537133 O\n0.312065 0.349197 0.505198 O\n0.518273 0.330616 0.299690 O\n0.193133 0.687935 0.037133 O\n0.035557 0.972535 0.875750 O\n0.406001 0.943133 0.005198 O\n0.327663 0.439703 0.731700 O\n0.731727 0.419384 0.200310 O\n0.096786 0.159807 0.124250 O\n0.806452 0.282313 0.214313 O\n0.541997 0.154038 0.231700 O\n0.158411 0.494533 0.146308 O\n0.219073 0.531416 0.799690 O\n0.030927 0.218584 0.700310 O\n0.348225 0.012103 0.853692 O\n0.560297 0.291997 0.887960 O\n0.901775 0.737897 0.646308 O\n0.056867 0.062065 0.462867 O\n0.708003 0.595962 0.268300 O\n0.669384 0.969073 0.187657 O\n0.197811 0.111636 0.277738 O\n0.468584 0.268273 0.687657 O\n0.153214 0.590193 0.375750 O\n0.842139 0.556452 0.024139 O\n0.845962 0.077663 0.387960 O\n0.361636 0.583898 0.413825 O\n0.888364 0.166102 0.086175 O\n0.262103 0.908411 0.163877 O\n0.214443 0.777465 0.624250 O\n0.937935 0.400803 0.994802 O\n0.182000 0.157861 0.714313 O\n",
"nsites": 96,
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"elements": [
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],
"chemical_system": "As-Mg-O-Sb-Se",
"density": 3.930531303014376,
"density_atomic": 0.0583412520371653,
"volume": 1645.4909116253596,
"volume_molar": 10.322268634488161,
"formula_full": "Mg8 Sb8 As16 Se8 O56",
"formula_reduced": "MgSbAs2SeO7",
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"updated_at": "2021-11-28T01:37:23.431000Z",
"spacegroup": 88
},
{
"id": "mp-1177405",
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"structure_string": "Li4 Fe1 P6 H12 O24\n1.0\n7.199613 0.000000 0.000000\n3.005621 8.638349 0.000000\n2.968864 3.711569 8.283840\nLi Fe P H O\n4 1 6 12 24\ndirect\n0.829775 0.353023 0.874487 Li\n0.370020 0.287713 0.956710 Li\n0.629980 0.712287 0.043290 Li\n0.170225 0.646977 0.125513 Li\n0.000000 0.500000 0.500000 Fe\n0.958591 0.917304 0.770854 P\n0.152920 0.608479 0.714696 P\n0.688518 0.252046 0.641053 P\n0.311482 0.747954 0.358947 P\n0.847080 0.391521 0.285304 P\n0.041409 0.082696 0.229146 P\n0.283988 0.949877 0.998737 H\n0.295117 0.890245 0.869434 H\n0.489312 0.582285 0.847932 H\n0.678190 0.649247 0.734918 H\n0.784345 0.824016 0.416805 H\n0.664597 0.714540 0.407483 H\n0.335403 0.285460 0.592517 H\n0.215655 0.175984 0.583195 H\n0.321810 0.350753 0.265082 H\n0.510688 0.417715 0.152068 H\n0.704883 0.109755 0.130566 H\n0.716012 0.050123 0.001263 H\n0.857646 0.848027 0.945624 O\n0.337529 0.848353 0.974431 O\n0.988205 0.782460 0.695602 O\n0.627230 0.581774 0.847778 O\n0.257095 0.547523 0.851529 O\n0.821936 0.325545 0.674099 O\n0.745558 0.712210 0.476781 O\n0.044633 0.492675 0.714189 O\n0.476255 0.262576 0.729157 O\n0.316422 0.662841 0.549179 O\n0.794191 0.059456 0.664495 O\n0.205809 0.940544 0.335505 O\n0.148594 0.977471 0.724018 O\n0.683578 0.337159 0.450821 O\n0.523745 0.737424 0.270843 O\n0.955367 0.507325 0.285811 O\n0.254442 0.287790 0.523219 O\n0.178064 0.674455 0.325901 O\n0.742905 0.452477 0.148471 O\n0.851406 0.022529 0.275982 O\n0.372770 0.418226 0.152222 O\n0.011795 0.217540 0.304398 O\n0.662471 0.151647 0.025569 O\n0.142354 0.151973 0.054376 O\n",
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"elements": [
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],
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"density": 2.1450960037539057,
"density_atomic": 0.0912276016092503,
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"volume_molar": 6.601226661415778,
"formula_full": "Li4 Fe1 P6 H12 O24",
"formula_reduced": "Li4FeP6(HO2)12",
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{
"id": "mp-1222245",
"created_at": "2022-09-04T14:46:17.405799Z",
"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n5.646997 -0.012201 0.004624\n-2.823215 1.616423 4.693318\n0.052763 -22.756246 4.771653\nMn Fe Bi O\n2 8 10 30\ndirect\n0.008480 0.017295 0.143389 Mn\n0.405957 0.808231 0.344527 Mn\n0.813036 0.627077 0.544961 Fe\n0.211369 0.424030 0.744961 Fe\n0.611063 0.225326 0.944647 Fe\n0.113979 0.225498 0.444382 Fe\n0.513653 0.025585 0.644997 Fe\n0.913048 0.824493 0.844449 Fe\n0.308445 0.621837 0.043924 Fe\n0.718225 0.431674 0.246174 Fe\n0.103968 0.196778 0.298771 Bi\n0.503910 0.006018 0.500647 Bi\n0.902572 0.803926 0.700754 Bi\n0.301722 0.603200 0.900138 Bi\n0.701714 0.406282 0.101610 Bi\n0.996584 0.000916 0.000098 Bi\n0.409460 0.816684 0.200922 Bi\n0.802902 0.601491 0.400315 Bi\n0.202970 0.406279 0.601066 Bi\n0.601151 0.203564 0.800393 Bi\n0.609964 0.070672 0.292616 O\n0.012640 0.879853 0.486609 O\n0.415540 0.678765 0.687051 O\n0.815720 0.479524 0.886731 O\n0.210490 0.276846 0.087849 O\n0.320013 0.169808 0.212050 O\n0.703350 0.961602 0.406769 O\n0.106142 0.757734 0.607816 O\n0.506531 0.557686 0.807304 O\n0.902288 0.356618 0.008039 O\n0.200557 0.989851 0.377082 O\n0.595451 0.793144 0.577854 O\n0.995240 0.592021 0.777229 O\n0.388805 0.386681 0.976255 O\n0.800978 0.193379 0.178036 O\n0.107356 0.598851 0.282003 O\n0.495448 0.390099 0.477583 O\n0.896468 0.191928 0.677689 O\n0.296204 0.990200 0.876412 O\n0.684156 0.777745 0.073325 O\n0.547640 0.570795 0.312053 O\n0.951738 0.356253 0.507475 O\n0.350315 0.155822 0.707677 O\n0.752918 0.957679 0.907437 O\n0.157380 0.763239 0.107731 O\n0.170950 0.490079 0.389799 O\n0.562608 0.279533 0.587468 O\n0.962934 0.079376 0.787059 O\n0.359390 0.876268 0.986159 O\n0.775779 0.700164 0.185315 O\n",
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],
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"formula_full": "Mn2 Fe8 Bi10 O30",
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},
{
"id": "mp-1100702",
"created_at": "2022-09-04T14:46:17.430383Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.864105 0.000000 0.000000\n0.000000 5.002196 0.000000\n0.000000 1.826696 9.638613\nLi Mn Co O\n9 2 5 16\ndirect\n0.247404 0.738208 0.752234 Li\n0.500000 0.741212 0.247279 Li\n0.752596 0.738208 0.752234 Li\n0.500000 0.258788 0.752721 Li\n0.752596 0.261792 0.247766 Li\n0.000000 0.259886 0.753432 Li\n0.000000 0.740114 0.246568 Li\n0.247404 0.261792 0.247766 Li\n0.000000 0.500000 0.000000 Li\n0.246502 0.000000 0.000000 Mn\n0.753498 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750506 0.500000 0.500000 Co\n0.249494 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.899931 0.888371 O\n0.253169 0.863393 0.383916 O\n0.500000 0.869220 0.892799 O\n0.264527 0.358920 0.889469 O\n0.500000 0.362992 0.383696 O\n0.735473 0.358920 0.889469 O\n0.746831 0.863393 0.383916 O\n0.000000 0.367932 0.381738 O\n0.500000 0.637008 0.616304 O\n0.735473 0.641080 0.110531 O\n0.000000 0.632068 0.618262 O\n0.746831 0.136607 0.616084 O\n0.000000 0.100069 0.111629 O\n0.253169 0.136607 0.616084 O\n0.264527 0.641080 0.110531 O\n0.500000 0.130780 0.107201 O\n",
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],
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"volume": 282.73331538958024,
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"formula_full": "Li9 Mn2 Co5 O16",
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}
]
}