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{
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{
"id": "mp-1104235",
"created_at": "2022-09-04T14:48:16.921597Z",
"structure_string": "Hg1 H4 C2 N4 Cl2\n1.0\n4.138454 0.000000 0.000000\n0.574030 6.891192 0.000000\n0.519565 1.124004 7.067973\nHg H C N Cl\n1 4 2 4 2\ndirect\n0.034917 0.038232 0.969164 Hg\n0.837547 0.596705 0.189294 H\n0.979316 0.392938 0.351345 H\n0.246371 0.665985 0.673045 H\n0.196566 0.432728 0.614888 H\n0.043583 0.987100 0.469152 C\n0.035282 0.662844 0.421936 C\n0.983006 0.857574 0.366018 N\n0.086987 0.119875 0.548061 N\n0.950530 0.541118 0.308966 N\n0.166725 0.581854 0.584129 N\n0.619312 0.282261 0.017986 Cl\n0.453370 0.788448 0.931278 Cl\n",
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{
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{
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{
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"structure_string": "Mo32 O92\n1.0\n13.707396 0.000000 0.000000\n0.000000 8.187885 0.000000\n-4.847202 0.000000 16.570447\nMo O\n32 92\ndirect\n0.934055 0.712390 0.083467 Mo\n0.934055 0.287610 0.583467 Mo\n0.067544 0.710092 0.419013 Mo\n0.067544 0.289908 0.919013 Mo\n0.933998 0.215495 0.085174 Mo\n0.933998 0.784505 0.585174 Mo\n0.065851 0.205860 0.420994 Mo\n0.065851 0.794140 0.920994 Mo\n0.817694 0.789308 0.255415 Mo\n0.817694 0.210692 0.755415 Mo\n0.184674 0.790299 0.244921 Mo\n0.184674 0.209701 0.744921 Mo\n0.814467 0.292086 0.257074 Mo\n0.814467 0.707914 0.757074 Mo\n0.185740 0.287654 0.247410 Mo\n0.185740 0.712346 0.747410 Mo\n0.684755 0.710300 0.420074 Mo\n0.684755 0.289700 0.920074 Mo\n0.320010 0.709047 0.081837 Mo\n0.320010 0.290953 0.581837 Mo\n0.684916 0.204166 0.422531 Mo\n0.684916 0.795834 0.922531 Mo\n0.316690 0.205852 0.081416 Mo\n0.316690 0.794148 0.581416 Mo\n0.556036 0.792661 0.099253 Mo\n0.556036 0.207339 0.599253 Mo\n0.446888 0.794453 0.404733 Mo\n0.446888 0.205547 0.904733 Mo\n0.555746 0.293323 0.098561 Mo\n0.555746 0.706677 0.598561 Mo\n0.447380 0.294337 0.403637 Mo\n0.447380 0.705663 0.903637 Mo\n0.926089 0.004389 0.093511 O\n0.926089 0.995611 0.593511 O\n0.076356 0.994684 0.410536 O\n0.076356 0.005316 0.910536 O\n0.941885 0.502383 0.074974 O\n0.941885 0.497617 0.574974 O\n0.055676 0.499934 0.423533 O\n0.055676 0.500066 0.923533 O\n0.804988 0.502733 0.265438 O\n0.804988 0.497267 0.765438 O\n0.200787 0.497524 0.239608 O\n0.200787 0.502476 0.739608 O\n0.813263 0.001336 0.246602 O\n0.813263 0.998664 0.746602 O\n0.183899 0.003142 0.255063 O\n0.183899 0.996858 0.755063 O\n0.679967 0.992916 0.430708 O\n0.679967 0.007084 0.930708 O\n0.320513 0.994416 0.069948 O\n0.320513 0.005584 0.569948 O\n0.682643 0.497912 0.416529 O\n0.682643 0.502088 0.916529 O\n0.319268 0.497388 0.086525 O\n0.319268 0.502612 0.586525 O\n0.553723 0.505750 0.097602 O\n0.553723 0.494250 0.597602 O\n0.448610 0.506749 0.404291 O\n0.448610 0.493251 0.904291 O\n0.556027 0.005175 0.091776 O\n0.556027 0.994825 0.591776 O\n0.449330 0.006962 0.411872 O\n0.449330 0.993038 0.911872 O\n0.997930 0.768764 0.502835 O\n0.997930 0.231236 0.002835 O\n0.999458 0.215673 0.500334 O\n0.999458 0.784327 0.000334 O\n0.935101 0.760565 0.336136 O\n0.935101 0.239435 0.836136 O\n0.062512 0.756799 0.168193 O\n0.062512 0.243201 0.668193 O\n0.942203 0.245683 0.337094 O\n0.942203 0.754317 0.837094 O\n0.067777 0.253786 0.164944 O\n0.067777 0.746214 0.664944 O\n0.866740 0.729859 0.171095 O\n0.866740 0.270141 0.671095 O\n0.134919 0.728521 0.332363 O\n0.134919 0.271479 0.832363 O\n0.874912 0.276713 0.168789 O\n0.874912 0.723287 0.668789 O\n0.131089 0.274486 0.331271 O\n0.131089 0.725514 0.831271 O\n0.797871 0.751399 0.006715 O\n0.797871 0.248601 0.506715 O\n0.201885 0.742715 0.499729 O\n0.201885 0.257285 0.999729 O\n0.800034 0.257312 0.006262 O\n0.800034 0.742688 0.506262 O\n0.193608 0.253854 0.492231 O\n0.193608 0.746146 0.992231 O\n0.738033 0.760624 0.337086 O\n0.738033 0.239376 0.837086 O\n0.258900 0.767007 0.168519 O\n0.258900 0.232993 0.668519 O\n0.740843 0.225048 0.339319 O\n0.740843 0.774952 0.839319 O\n0.266704 0.222949 0.168036 O\n0.266704 0.777051 0.668036 O\n0.674493 0.755596 0.175685 O\n0.674493 0.244404 0.675685 O\n0.327970 0.759957 0.329888 O\n0.327970 0.240043 0.829888 O\n0.675244 0.255199 0.174013 O\n0.675244 0.744801 0.674013 O\n0.326851 0.252870 0.329698 O\n0.326851 0.747130 0.829698 O\n0.590807 0.743031 0.496681 O\n0.590807 0.256969 0.996681 O\n0.413502 0.740970 0.006280 O\n0.413502 0.259030 0.506280 O\n0.589797 0.256660 0.496701 O\n0.589797 0.743340 0.996701 O\n0.412426 0.255656 0.005625 O\n0.412426 0.744344 0.505625 O\n0.544758 0.758418 0.348800 O\n0.544758 0.241582 0.848800 O\n0.459844 0.761758 0.155877 O\n0.459844 0.238242 0.655877 O\n0.544396 0.249822 0.348575 O\n0.544396 0.750178 0.848575 O\n0.457927 0.249237 0.153101 O\n0.457927 0.750763 0.653101 O\n",
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"elements": [
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},
{
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"structure_string": "Ba2 Cd1\n1.0\n-2.157938 2.157938 7.661260\n2.157938 -2.157938 7.661260\n2.157938 2.157938 -7.661260\nBa Cd\n2 1\ndirect\n0.632710 0.632710 0.000000 Ba\n0.367290 0.367290 0.000000 Ba\n0.000000 0.000000 0.000000 Cd\n",
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},
{
"id": "mp-1147627",
"created_at": "2022-09-04T14:48:15.152811Z",
"structure_string": "Li10 Zn7 P8 S32\n1.0\n9.205077 0.000000 0.000000\n-0.005587 11.621771 0.000000\n-0.007900 -0.004036 11.631482\nLi Zn P S\n10 7 8 32\ndirect\n0.751585 0.998901 0.244917 Li\n0.494575 0.000414 0.996718 Li\n0.499224 0.000127 0.503133 Li\n0.005964 0.252683 0.248174 Li\n0.003402 0.748576 0.249048 Li\n0.496247 0.500392 0.999839 Li\n0.499485 0.499717 0.500382 Li\n0.999206 0.247714 0.751254 Li\n0.002222 0.750804 0.751671 Li\n0.005552 0.999957 0.997184 Li\n0.007369 0.998999 0.502693 Zn\n0.494770 0.250851 0.250625 Zn\n0.493918 0.747856 0.247592 Zn\n0.998931 0.499222 0.000205 Zn\n0.000996 0.500609 0.499964 Zn\n0.498721 0.249576 0.751474 Zn\n0.498870 0.752045 0.750905 Zn\n0.752636 0.250313 0.996329 P\n0.746925 0.749473 0.004879 P\n0.747543 0.250017 0.498875 P\n0.752903 0.750752 0.499985 P\n0.249621 0.003678 0.251564 P\n0.249394 0.500107 0.250321 P\n0.250425 0.995957 0.748709 P\n0.249809 0.499900 0.749772 P\n0.865744 0.639814 0.394985 S\n0.863277 0.361343 0.104426 S\n0.634236 0.853776 0.891985 S\n0.635117 0.146064 0.610379 S\n0.863604 0.140718 0.895575 S\n0.864980 0.862606 0.604154 S\n0.635486 0.354415 0.387037 S\n0.629852 0.642914 0.112301 S\n0.864583 0.640718 0.899776 S\n0.866614 0.359064 0.601551 S\n0.628332 0.354894 0.892182 S\n0.634494 0.648210 0.609200 S\n0.133427 0.104593 0.144223 S\n0.135752 0.895838 0.361519 S\n0.366578 0.891899 0.147410 S\n0.371738 0.109433 0.357635 S\n0.136022 0.603829 0.138360 S\n0.135557 0.396155 0.362129 S\n0.369966 0.888854 0.642669 S\n0.364345 0.110106 0.852093 S\n0.138712 0.104462 0.637754 S\n0.137584 0.893935 0.856738 S\n0.363177 0.388768 0.145942 S\n0.363372 0.611200 0.355409 S\n0.134475 0.604222 0.638728 S\n0.134633 0.395974 0.860876 S\n0.364774 0.388591 0.645764 S\n0.364918 0.611492 0.853216 S\n0.870310 0.138715 0.395330 S\n0.868697 0.858033 0.105952 S\n0.630055 0.853761 0.388365 S\n0.629298 0.146966 0.110129 S\n",
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],
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"formula_full": "Li10 Zn7 P8 S32",
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"energy": -259.34075028,
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"spacegroup": 1
},
{
"id": "mp-1046088",
"created_at": "2022-09-04T14:48:15.536498Z",
"structure_string": "Sr4 Y2 Ti2 Cu4 O14\n1.0\n5.387682 0.001514 -1.239626\n-0.294953 5.503363 -1.281196\n0.002323 -0.047628 12.271462\nSr Y Ti Cu O\n4 2 2 4 14\ndirect\n0.355448 0.334187 0.718970 Sr\n0.635418 0.667090 0.282398 Sr\n0.855902 0.885584 0.719010 Sr\n0.136052 0.116092 0.282162 Sr\n0.986939 0.000830 0.000616 Y\n0.486753 0.500434 0.000698 Y\n0.283901 0.675170 0.500364 Ti\n0.783638 0.325402 0.500658 Ti\n0.925154 0.442805 0.877194 Cu\n0.048495 0.558965 0.124041 Cu\n0.425413 0.936120 0.877361 Cu\n0.548725 0.065342 0.123924 Cu\n0.127022 0.375175 0.500797 O\n0.627911 0.626503 0.501570 O\n0.182598 0.197842 0.874503 O\n0.308144 0.804319 0.126626 O\n0.682840 0.178780 0.875116 O\n0.808133 0.822580 0.126440 O\n0.661237 0.675362 0.869814 O\n0.792593 0.325868 0.131606 O\n0.161507 0.696393 0.870398 O\n0.292212 0.305747 0.130493 O\n0.262327 0.881404 0.631027 O\n0.633980 0.121742 0.369717 O\n0.764031 0.250848 0.631808 O\n0.136934 0.748166 0.369072 O\n",
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],
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"formula_full": "Sr4 Y2 Ti2 Cu4 O14",
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}
]
}