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{
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{
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{
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"structure_string": "Rb4 H4 C16 O16\n1.0\n16.177240 0.000000 0.000000\n0.000000 4.437734 0.000000\n0.000000 1.604939 8.304395\nRb H C O\n4 4 16 16\ndirect\n0.433895 0.294000 0.758600 Rb\n0.933895 0.706000 0.741400 Rb\n0.566105 0.706000 0.241400 Rb\n0.066105 0.294000 0.258600 Rb\n0.237821 0.499716 0.520600 H\n0.737821 0.500284 0.979400 H\n0.762179 0.500284 0.479400 H\n0.262179 0.499716 0.020600 H\n0.210107 0.145526 0.700673 C\n0.710107 0.854474 0.799327 C\n0.789893 0.854474 0.299327 C\n0.289893 0.145526 0.200673 C\n0.222275 0.898855 0.835780 C\n0.722275 0.101145 0.664220 C\n0.777725 0.101145 0.164220 C\n0.277725 0.898855 0.335780 C\n0.131213 0.884096 0.864682 C\n0.631213 0.115904 0.635318 C\n0.868787 0.115904 0.135318 C\n0.368787 0.884096 0.364682 C\n0.120275 0.129489 0.716805 C\n0.620275 0.870511 0.783195 C\n0.879725 0.870511 0.283195 C\n0.379725 0.129489 0.216805 C\n0.263567 0.310068 0.605620 O\n0.763567 0.689932 0.894380 O\n0.736433 0.689932 0.394380 O\n0.236433 0.310068 0.105620 O\n0.285612 0.754034 0.900219 O\n0.785612 0.245966 0.599781 O\n0.714388 0.245966 0.099781 O\n0.214388 0.754034 0.400219 O\n0.083025 0.737986 0.964900 O\n0.583025 0.262014 0.535100 O\n0.916975 0.262014 0.035100 O\n0.416975 0.737986 0.464900 O\n0.059230 0.253847 0.640167 O\n0.559230 0.746153 0.859833 O\n0.940770 0.746153 0.359833 O\n0.440770 0.253847 0.140167 O\n",
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"formula_full": "Rb4 H4 C16 O16",
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},
{
"id": "mp-1370323",
"created_at": "2022-09-04T14:44:24.542191Z",
"structure_string": "Zn2 Co10 O14\n1.0\n1.454486 -4.862206 0.000000\n1.454486 4.862206 0.000000\n0.000000 0.000000 17.302928\nZn Co O\n2 10 14\ndirect\n0.191252 0.808748 0.750000 Zn\n0.808748 0.191252 0.250000 Zn\n0.717169 0.282831 0.577177 Co\n0.551656 0.448344 0.151798 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.448344 0.551656 0.848202 Co\n0.282831 0.717169 0.422823 Co\n0.282831 0.717169 0.077177 Co\n0.717169 0.282831 0.922823 Co\n0.448344 0.551656 0.651798 Co\n0.551656 0.448344 0.348202 Co\n0.361799 0.638201 0.958883 O\n0.638201 0.361799 0.041117 O\n0.638201 0.361799 0.458883 O\n0.361799 0.638201 0.541117 O\n0.822029 0.177971 0.825549 O\n0.177971 0.822029 0.174451 O\n0.177971 0.822029 0.325549 O\n0.822029 0.177971 0.674451 O\n0.070232 0.929768 0.886057 O\n0.929768 0.070232 0.113943 O\n0.929768 0.070232 0.386057 O\n0.070232 0.929768 0.613943 O\n0.542112 0.457888 0.750000 O\n0.457888 0.542112 0.250000 O\n",
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"spacegroup": 63
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{
"id": "mp-1232349",
"created_at": "2022-09-04T14:44:24.550142Z",
"structure_string": "Cd12 Se16\n1.0\n8.523385 0.000000 0.000000\n-4.261693 12.624521 -2.658103\n0.000000 -2.993365 8.437881\nCd Se\n12 16\ndirect\n0.170964 0.463118 0.325504 Cd\n0.074647 0.425847 0.780225 Cd\n0.359821 0.768609 0.296690 Cd\n0.256194 0.785775 0.812241 Cd\n0.536128 0.104222 0.280682 Cd\n0.463422 0.116946 0.816227 Cd\n0.625488 0.463118 0.325504 Cd\n0.684534 0.425847 0.780225 Cd\n0.901428 0.104222 0.280682 Cd\n0.986858 0.116946 0.816227 Cd\n0.742120 0.768609 0.296690 Cd\n0.862914 0.785775 0.812241 Cd\n0.126912 0.227344 0.150857 Se\n0.122472 0.213879 0.630274 Se\n0.094822 0.553021 0.139302 Se\n0.234017 0.561210 0.659377 Se\n0.113056 0.892780 0.675506 Se\n0.433764 0.227344 0.150857 Se\n0.424740 0.213879 0.630274 Se\n0.446148 0.558965 0.166019 Se\n0.322786 0.888082 0.153732 Se\n0.458345 0.891487 0.650419 Se\n0.777302 0.221271 0.150467 Se\n0.775066 0.216797 0.623887 Se\n0.791532 0.553021 0.139302 Se\n0.660526 0.561210 0.659377 Se\n0.898629 0.888082 0.153732 Se\n0.766475 0.891487 0.650419 Se\n",
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{
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"structure_string": "Zn4 Fe1 S5\n1.0\n15.747407 -1.920887 0.000000\n15.747407 1.920887 0.000000\n15.513095 0.000000 3.318812\nZn Fe S\n4 1 5\ndirect\n0.999959 0.999959 0.999959 Zn\n0.599970 0.599970 0.599970 Zn\n0.199980 0.199980 0.199980 Zn\n0.799974 0.799974 0.799974 Zn\n0.399943 0.399943 0.399943 Fe\n0.950009 0.950009 0.950009 S\n0.550020 0.550020 0.550020 S\n0.150003 0.150003 0.150003 S\n0.749829 0.749829 0.749829 S\n0.350314 0.350314 0.350314 S\n",
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"volume": 200.7814179508691,
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"formula_full": "Zn4 Fe1 S5",
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{
"id": "mp-1219316",
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"structure_string": "Sm2 Ti12 Cu9 O36\n1.0\n-3.734975 -3.734975 3.734975\n0.000000 -7.443804 -7.443804\n7.443804 0.000000 7.443804\nSm Ti Cu O\n2 12 9 36\ndirect\n0.004178 0.000000 0.000000 Sm\n0.662489 0.666667 0.333333 Sm\n0.169980 0.651417 0.824223 Ti\n0.833333 0.333333 0.166667 Ti\n0.496687 0.015250 0.509110 Ti\n0.833333 0.333333 0.666667 Ti\n0.493251 0.000000 0.000000 Ti\n0.173416 0.666667 0.333333 Ti\n0.169980 0.172806 0.348583 Ti\n0.833333 0.833333 0.666667 Ti\n0.496687 0.493861 0.984750 Ti\n0.496687 0.490890 0.506139 Ti\n0.169980 0.175777 0.827194 Ti\n0.833333 0.833333 0.166667 Ti\n0.671246 0.670007 0.834935 Cu\n0.333333 0.333333 0.166667 Cu\n0.995421 0.996660 0.498398 Cu\n0.995421 0.501602 0.498262 Cu\n0.671246 0.165065 0.835071 Cu\n0.333333 0.833333 0.166667 Cu\n0.333333 0.833333 0.666667 Cu\n0.995421 0.501738 0.003340 Cu\n0.671246 0.164929 0.329993 Cu\n0.244875 0.063927 0.622275 O\n0.919837 0.742717 0.959251 O\n0.583545 0.408454 0.292144 O\n0.349087 0.525638 0.175402 O\n0.002922 0.185225 0.501862 O\n0.685845 0.859861 0.842496 O\n0.980821 0.806805 0.490838 O\n0.663745 0.481442 0.831471 O\n0.317580 0.141029 0.157931 O\n0.083122 0.258213 0.041189 O\n0.746830 0.923950 0.374082 O\n0.421791 0.602739 0.711059 O\n0.421791 0.288941 0.891681 O\n0.083122 0.958811 0.217024 O\n0.746830 0.625918 0.549867 O\n0.663745 0.168529 0.649971 O\n0.317580 0.842069 0.983097 O\n0.980821 0.509162 0.315967 O\n0.685845 0.157504 0.017367 O\n0.349087 0.824598 0.350236 O\n0.002922 0.498138 0.683362 O\n0.919837 0.040749 0.783466 O\n0.583545 0.707856 0.116309 O\n0.244875 0.377725 0.441653 O\n0.002922 0.316638 0.814775 O\n0.685845 0.982633 0.140139 O\n0.349087 0.649764 0.474362 O\n0.583545 0.883691 0.591546 O\n0.244875 0.558347 0.936073 O\n0.919837 0.216534 0.257283 O\n0.746830 0.450133 0.076050 O\n0.421791 0.108319 0.397261 O\n0.083122 0.782976 0.741787 O\n0.317580 0.016903 0.858971 O\n0.980821 0.684033 0.193195 O\n0.663745 0.350029 0.518558 O\n",
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{
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{
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{
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},
{
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"structure_string": "Li4 Cu8 B4 P8 H8 O40\n1.0\n5.436176 0.000000 0.000000\n0.000000 8.029535 0.000000\n0.000000 0.000000 17.653393\nLi Cu B P H O\n4 8 4 8 8 40\ndirect\n0.259604 0.371133 0.453969 Li\n0.240396 0.628867 0.953969 Li\n0.759604 0.128867 0.546031 Li\n0.740396 0.871133 0.046031 Li\n0.043917 0.671653 0.517594 Cu\n0.456083 0.328347 0.017594 Cu\n0.543917 0.828347 0.482406 Cu\n0.956083 0.171653 0.982406 Cu\n0.031739 0.322822 0.657554 Cu\n0.468261 0.677178 0.157554 Cu\n0.531739 0.177178 0.342446 Cu\n0.968261 0.822822 0.842446 Cu\n0.280997 0.083524 0.764217 B\n0.219003 0.916476 0.264217 B\n0.780997 0.416476 0.235783 B\n0.719003 0.583524 0.735783 B\n0.066723 0.994739 0.406668 P\n0.433277 0.005261 0.906668 P\n0.566723 0.505261 0.593332 P\n0.933277 0.494739 0.093332 P\n0.253567 0.962972 0.618511 P\n0.246433 0.037028 0.118511 P\n0.753567 0.537028 0.381489 P\n0.746433 0.462972 0.881489 P\n0.046392 0.630779 0.680489 H\n0.453608 0.369221 0.180489 H\n0.546392 0.869221 0.319511 H\n0.953608 0.130779 0.819511 H\n0.379137 0.336554 0.760605 H\n0.120863 0.663446 0.260605 H\n0.879137 0.163446 0.239395 H\n0.620863 0.836554 0.739395 H\n0.126936 0.792279 0.608879 O\n0.373064 0.207721 0.108879 O\n0.626936 0.707721 0.391121 O\n0.873064 0.292279 0.891121 O\n0.068423 0.107104 0.606229 O\n0.431577 0.892896 0.106229 O\n0.568423 0.392896 0.393771 O\n0.931577 0.607104 0.893771 O\n0.969945 0.537535 0.708864 O\n0.530055 0.462465 0.208864 O\n0.469945 0.962465 0.291136 O\n0.030055 0.037535 0.791136 O\n0.981296 0.519387 0.433915 O\n0.518704 0.480613 0.933915 O\n0.481296 0.980613 0.566085 O\n0.018704 0.019387 0.066085 O\n0.313968 0.465509 0.559087 O\n0.186032 0.534491 0.059087 O\n0.813968 0.034491 0.440913 O\n0.686032 0.965509 0.940913 O\n0.193420 0.849168 0.450426 O\n0.306580 0.150832 0.950426 O\n0.693420 0.650832 0.549574 O\n0.806580 0.349168 0.049574 O\n0.269957 0.255455 0.736060 O\n0.230043 0.744545 0.236060 O\n0.769957 0.244545 0.263940 O\n0.730043 0.755455 0.763940 O\n0.028196 0.934349 0.322385 O\n0.471804 0.065651 0.822385 O\n0.528196 0.565651 0.677615 O\n0.971804 0.434349 0.177615 O\n0.353438 0.967442 0.702753 O\n0.146562 0.032558 0.202753 O\n0.853438 0.532558 0.297247 O\n0.646562 0.467442 0.797247 O\n0.237038 0.149770 0.406933 O\n0.262962 0.850230 0.906933 O\n0.737038 0.350230 0.593067 O\n0.762962 0.649770 0.093067 O\n",
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}
]
}