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{
"id": "mp-684652",
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"structure_string": "Be3 F6\n1.0\n2.437424 4.269377 0.000000\n-2.437424 4.269377 0.000000\n0.000000 0.400265 9.023327\nBe F\n3 6\ndirect\n0.943047 0.586806 0.666566 Be\n0.548848 0.451152 0.500000 Be\n0.413194 0.056953 0.333434 Be\n0.163191 0.262931 0.240044 F\n0.257943 0.533228 0.604800 F\n0.624231 0.154295 0.409200 F\n0.466772 0.742057 0.395200 F\n0.845705 0.375769 0.590800 F\n0.737069 0.836809 0.759956 F\n",
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{
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{
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"structure_string": "Li4 C4 N4\n1.0\n3.732064 0.000000 0.000000\n0.000000 6.595534 0.000000\n0.000000 0.000000 8.818006\nLi C N\n4 4 4\ndirect\n0.250000 0.474796 0.375361 Li\n0.750000 0.525204 0.624639 Li\n0.750000 0.974796 0.124639 Li\n0.250000 0.025204 0.875361 Li\n0.250000 0.261811 0.192987 C\n0.750000 0.738189 0.807013 C\n0.750000 0.761811 0.307013 C\n0.250000 0.238189 0.692987 C\n0.250000 0.141678 0.093922 N\n0.750000 0.858322 0.906078 N\n0.750000 0.641678 0.406078 N\n0.250000 0.358322 0.593922 N\n",
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"formula_full": "Li4 C4 N4",
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{
"id": "mp-728527",
"created_at": "2022-09-04T14:43:18.754163Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.058399 0.000000 0.000000\n0.000000 10.598161 0.000000\n0.000000 10.300686 10.778431\nMo H O\n16 64 80\ndirect\n0.751300 0.026916 0.355725 Mo\n0.748700 0.026916 0.855725 Mo\n0.248700 0.973084 0.644275 Mo\n0.251300 0.973084 0.144275 Mo\n0.746359 0.466275 0.882589 Mo\n0.753641 0.466275 0.382589 Mo\n0.253641 0.533725 0.117411 Mo\n0.246359 0.533725 0.617411 Mo\n0.755587 0.970497 0.138971 Mo\n0.744413 0.970497 0.638971 Mo\n0.244413 0.029503 0.861029 Mo\n0.255587 0.029503 0.361029 Mo\n0.748941 0.533867 0.604384 Mo\n0.751059 0.533867 0.104384 Mo\n0.251059 0.466133 0.395616 Mo\n0.248941 0.466133 0.895616 Mo\n0.563318 0.921034 0.464729 H\n0.936682 0.921034 0.964729 H\n0.436682 0.078966 0.535271 H\n0.063318 0.078966 0.035271 H\n0.559315 0.125159 0.373744 H\n0.940685 0.125159 0.873744 H\n0.440685 0.874841 0.626256 H\n0.059315 0.874841 0.126256 H\n0.557778 0.404136 0.978658 H\n0.942222 0.404136 0.478658 H\n0.442222 0.595864 0.021342 H\n0.057778 0.595864 0.521342 H\n0.564415 0.610293 0.881645 H\n0.935585 0.610293 0.381645 H\n0.435585 0.389707 0.118355 H\n0.064415 0.389707 0.618355 H\n0.564137 0.893195 0.223931 H\n0.935863 0.893195 0.723931 H\n0.435863 0.106805 0.776069 H\n0.064137 0.106805 0.276069 H\n0.936528 0.873515 0.628695 H\n0.563472 0.873515 0.128695 H\n0.063472 0.126485 0.371305 H\n0.436528 0.126485 0.871305 H\n0.564428 0.396891 0.718683 H\n0.935572 0.396891 0.218683 H\n0.435572 0.603109 0.281317 H\n0.064428 0.603109 0.781317 H\n0.934123 0.378153 0.122917 H\n0.565877 0.378153 0.622917 H\n0.065877 0.621847 0.877083 H\n0.434123 0.621847 0.377083 H\n0.545828 0.699555 0.442395 H\n0.954172 0.699555 0.942395 H\n0.454172 0.300445 0.557605 H\n0.045828 0.300445 0.057605 H\n0.961253 0.164977 0.124152 H\n0.538747 0.164977 0.624152 H\n0.038747 0.835023 0.875848 H\n0.461253 0.835023 0.375848 H\n0.546047 0.167972 0.190526 H\n0.953953 0.167972 0.690526 H\n0.453953 0.832028 0.809474 H\n0.046047 0.832028 0.309474 H\n0.957640 0.838419 0.371186 H\n0.542360 0.838419 0.871186 H\n0.042360 0.161581 0.628814 H\n0.457640 0.161581 0.128814 H\n0.551830 0.200157 0.936206 H\n0.948170 0.200157 0.436206 H\n0.448170 0.799843 0.063794 H\n0.051830 0.799843 0.563794 H\n0.963646 0.672841 0.623042 H\n0.536354 0.672841 0.123042 H\n0.036354 0.327159 0.376958 H\n0.463646 0.327159 0.876958 H\n0.561592 0.679956 0.675106 H\n0.938408 0.679956 0.175106 H\n0.438408 0.320044 0.324894 H\n0.061592 0.320044 0.824894 H\n0.965174 0.331685 0.873141 H\n0.534826 0.331685 0.373141 H\n0.034826 0.668315 0.126859 H\n0.465174 0.668315 0.626859 H\n0.871927 0.985552 0.359686 O\n0.628073 0.985552 0.859686 O\n0.128073 0.014448 0.640314 O\n0.371927 0.014448 0.140314 O\n0.868535 0.453704 0.870983 O\n0.631465 0.453704 0.370983 O\n0.131465 0.546296 0.129017 O\n0.368535 0.546296 0.629017 O\n0.873091 0.035574 0.124304 O\n0.626909 0.035574 0.624304 O\n0.126909 0.964426 0.875696 O\n0.373091 0.964426 0.375696 O\n0.869659 0.561747 0.612234 O\n0.630341 0.561747 0.112234 O\n0.130341 0.438253 0.387766 O\n0.369659 0.438253 0.887766 O\n0.711936 0.035709 0.231978 O\n0.788064 0.035709 0.731978 O\n0.288064 0.964291 0.768022 O\n0.211936 0.964291 0.268022 O\n0.711109 0.757876 0.478601 O\n0.788891 0.757876 0.978601 O\n0.288891 0.242124 0.521399 O\n0.211109 0.242124 0.021399 O\n0.760822 0.738809 0.276965 O\n0.739178 0.738809 0.776965 O\n0.239178 0.261191 0.723035 O\n0.260822 0.261191 0.223035 O\n0.752524 0.463997 0.019300 O\n0.747476 0.463997 0.519300 O\n0.247476 0.536003 0.980700 O\n0.252524 0.536003 0.480700 O\n0.748081 0.958395 0.021320 O\n0.751919 0.958395 0.521320 O\n0.251919 0.041605 0.978680 O\n0.248081 0.041605 0.478680 O\n0.712502 0.239437 0.988079 O\n0.787498 0.239437 0.488079 O\n0.287498 0.760563 0.011921 O\n0.212502 0.760563 0.511921 O\n0.753672 0.256638 0.768102 O\n0.746328 0.256638 0.268102 O\n0.246328 0.743362 0.231898 O\n0.253672 0.743362 0.731898 O\n0.707033 0.535103 0.733333 O\n0.792967 0.535103 0.233333 O\n0.292967 0.464897 0.266667 O\n0.207033 0.464897 0.766667 O\n0.589073 0.030009 0.384319 O\n0.910927 0.030009 0.884319 O\n0.410927 0.969991 0.615681 O\n0.089073 0.969991 0.115681 O\n0.587009 0.507102 0.897941 O\n0.912991 0.507102 0.397941 O\n0.412991 0.492898 0.102059 O\n0.087009 0.492898 0.602059 O\n0.592515 0.943752 0.143723 O\n0.907485 0.943752 0.643723 O\n0.407485 0.056248 0.856277 O\n0.092515 0.056248 0.356277 O\n0.589678 0.453728 0.635600 O\n0.910322 0.453728 0.135600 O\n0.410322 0.546272 0.364400 O\n0.089678 0.546272 0.864400 O\n0.503011 0.765135 0.370624 O\n0.996989 0.765135 0.870624 O\n0.496989 0.234865 0.629376 O\n0.003011 0.234865 0.129376 O\n0.500733 0.241867 0.121771 O\n0.999267 0.241867 0.621771 O\n0.499267 0.758133 0.878229 O\n0.000733 0.758133 0.378229 O\n0.506196 0.262484 0.867595 O\n0.993804 0.262484 0.367595 O\n0.493804 0.737516 0.132405 O\n0.006196 0.737516 0.632405 O\n0.509589 0.750702 0.615431 O\n0.990411 0.750702 0.115431 O\n0.490411 0.249298 0.384569 O\n0.009589 0.249298 0.884569 O\n",
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"spacegroup": 14
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{
"id": "mp-639150",
"created_at": "2022-09-04T14:43:19.065355Z",
"structure_string": "Ba2 In8 Ir2\n1.0\n4.472143 0.000000 0.000000\n0.000000 8.069666 0.000000\n0.000000 0.000000 8.745497\nBa In Ir\n2 8 2\ndirect\n0.000000 0.607767 0.250000 Ba\n0.000000 0.392233 0.750000 Ba\n0.500000 0.944909 0.250000 In\n0.500000 0.055091 0.750000 In\n0.500000 0.700407 0.568337 In\n0.500000 0.299593 0.431663 In\n0.000000 0.000000 0.000000 In\n0.500000 0.700407 0.931663 In\n0.500000 0.299593 0.068337 In\n0.000000 0.000000 0.500000 In\n0.000000 0.815858 0.750000 Ir\n0.000000 0.184142 0.250000 Ir\n",
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{
"id": "mp-1333973",
"created_at": "2022-09-04T14:43:19.070145Z",
"structure_string": "Sr12 Y2 Ga6 Cu12 O42\n1.0\n2.686153 12.315482 0.000000\n-2.686153 12.315482 0.000000\n0.000000 3.331814 15.339384\nSr Y Ga Cu O\n12 2 6 12 42\ndirect\n0.862014 0.338929 0.052952 Sr\n0.861610 0.337197 0.382798 Sr\n0.859148 0.334819 0.718961 Sr\n0.138831 0.660598 0.282022 Sr\n0.140813 0.664371 0.617384 Sr\n0.137712 0.661732 0.953231 Sr\n0.334819 0.859148 0.218961 Sr\n0.338929 0.862014 0.552952 Sr\n0.337197 0.861610 0.882798 Sr\n0.664371 0.140813 0.117384 Sr\n0.661732 0.137712 0.453231 Sr\n0.660598 0.138831 0.782022 Sr\n0.499816 0.999683 0.166915 Y\n0.999683 0.499816 0.666915 Y\n0.317583 0.682542 0.068755 Ga\n0.318348 0.680424 0.403326 Ga\n0.318941 0.681432 0.736622 Ga\n0.681432 0.318941 0.236622 Ga\n0.682542 0.317583 0.568755 Ga\n0.680424 0.318348 0.903326 Ga\n0.065641 0.560406 0.146309 Cu\n0.064665 0.558613 0.473426 Cu\n0.064174 0.559020 0.819838 Cu\n0.441017 0.935241 0.014374 Cu\n0.440713 0.935181 0.361175 Cu\n0.439097 0.933971 0.688670 Cu\n0.559020 0.064174 0.319838 Cu\n0.560406 0.065641 0.646309 Cu\n0.558613 0.064665 0.973426 Cu\n0.933971 0.439097 0.188670 Cu\n0.935241 0.441017 0.514374 Cu\n0.935181 0.440713 0.861175 Cu\n0.204251 0.165685 0.267956 O\n0.168994 0.201508 0.609211 O\n0.175480 0.172585 0.941986 O\n0.351144 0.645606 0.281540 O\n0.355683 0.646728 0.613996 O\n0.350825 0.649055 0.946756 O\n0.201508 0.168994 0.109211 O\n0.172585 0.175480 0.441986 O\n0.165685 0.204251 0.767956 O\n0.717968 0.139534 0.279511 O\n0.707102 0.147062 0.613943 O\n0.715017 0.140973 0.950764 O\n0.339495 0.296010 0.223097 O\n0.296731 0.339000 0.566086 O\n0.330795 0.330588 0.890575 O\n0.339000 0.296731 0.066086 O\n0.330588 0.330795 0.390575 O\n0.296010 0.339495 0.723097 O\n0.646728 0.355683 0.113996 O\n0.649055 0.350825 0.446756 O\n0.645606 0.351144 0.781540 O\n0.797874 0.831122 0.066113 O\n0.826663 0.824645 0.391534 O\n0.833414 0.795947 0.724698 O\n0.795947 0.833414 0.224698 O\n0.831122 0.797874 0.566113 O\n0.824645 0.826663 0.891534 O\n0.147062 0.707102 0.113943 O\n0.140973 0.715017 0.450764 O\n0.139534 0.717968 0.779511 O\n0.281844 0.860244 0.068252 O\n0.285028 0.857336 0.398991 O\n0.292942 0.852873 0.733123 O\n0.852873 0.292942 0.233123 O\n0.860244 0.281844 0.568252 O\n0.857336 0.285028 0.898991 O\n0.660313 0.703488 0.268387 O\n0.703239 0.660398 0.611482 O\n0.669194 0.668841 0.944085 O\n0.660398 0.703239 0.111482 O\n0.668841 0.669194 0.444085 O\n0.703488 0.660313 0.768387 O\n",
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"formula_full": "Sr12 Y2 Ga6 Cu12 O42",
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{
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"structure_string": "Bi1 As2 Os1\n1.0\n0.000000 3.392788 3.392788\n3.392788 0.000000 3.392788\n3.392788 3.392788 0.000000\nBi As Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 As\n0.750000 0.750000 0.750000 Os\n",
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{
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"structure_string": "Th3 Cd1\n1.0\n-2.448968 2.448968 5.060663\n2.448968 -2.448968 5.060663\n2.448968 2.448968 -5.060663\nTh Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Cd\n",
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