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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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"formula_full": "Li3 Mn1 Co2 O6",
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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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"spacegroup": 62
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{
"id": "mp-760680",
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"structure_string": "Li2 Fe12 P7\n1.0\n4.435274 -7.682120 0.000000\n4.435274 7.682120 0.000000\n0.000000 0.000000 3.552446\nLi Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.449427 0.506315 0.000000 Fe\n0.376112 0.276938 0.500000 Fe\n0.493685 0.943112 0.000000 Fe\n0.900826 0.623888 0.500000 Fe\n0.723062 0.099174 0.500000 Fe\n0.553639 0.760817 0.500000 Fe\n0.056888 0.550573 0.000000 Fe\n0.950995 0.235030 0.000000 Fe\n0.764970 0.715965 0.000000 Fe\n0.207178 0.446361 0.500000 Fe\n0.284035 0.049005 0.000000 Fe\n0.239183 0.792822 0.500000 Fe\n0.618590 0.545122 0.500000 P\n0.454878 0.073468 0.500000 P\n0.333333 0.666667 0.000000 P\n0.926532 0.381410 0.500000 P\n0.747761 0.953255 0.000000 P\n0.205494 0.252239 0.000000 P\n0.046745 0.794506 0.000000 P\n",
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{
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"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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"density": 8.300400869778679,
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"volume": 315.61362033206746,
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"formula_full": "Ba2 In8 Ir2",
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"formula_anonymous": "ABC4",
"energy": -47.69234444,
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"updated_at": "2021-11-28T01:36:07.627000Z",
"spacegroup": 51
},
{
"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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"energy": -460.87142489,
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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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"created_at": "2022-09-04T14:43:19.571213Z",
"structure_string": "K8 Gd8 Sb8 Se36\n1.0\n0.000000 -8.469704 -0.000000\n9.696896 -4.234852 -6.296833\n9.742798 -4.234852 14.955416\nK Gd Sb Se\n8 8 8 36\ndirect\n0.636999 0.282345 0.943682 K\n0.136974 0.282345 0.943682 K\n0.363001 0.717655 0.056318 K\n0.863026 0.717655 0.056318 K\n0.081980 0.782564 0.556654 K\n0.578803 0.782564 0.556654 K\n0.918020 0.217436 0.443346 K\n0.421197 0.217436 0.443346 K\n0.042847 0.616414 0.796794 Gd\n0.543944 0.616414 0.796794 Gd\n0.957153 0.383586 0.203206 Gd\n0.456056 0.383586 0.203206 Gd\n0.841026 0.116415 0.703513 Gd\n0.339045 0.116415 0.703513 Gd\n0.158974 0.883585 0.296487 Gd\n0.660955 0.883585 0.296487 Gd\n0.961505 0.441839 0.635150 Sb\n0.038495 0.558161 0.364850 Sb\n0.097504 0.939070 0.865921 Sb\n0.902496 0.060930 0.134079 Sb\n0.468841 0.454148 0.608169 Sb\n0.531159 0.545852 0.391831 Sb\n0.575902 0.957069 0.891128 Sb\n0.424098 0.042931 0.108872 Sb\n0.820123 0.486024 0.873731 Se\n0.179877 0.513976 0.126269 Se\n0.609595 0.185542 0.595267 Se\n0.390405 0.814458 0.404733 Se\n0.325127 0.479909 0.869836 Se\n0.674873 0.520091 0.130164 Se\n0.193374 0.985361 0.627892 Se\n0.806626 0.014639 0.372108 Se\n0.701760 0.689371 0.907109 Se\n0.298240 0.310629 0.092891 Se\n0.694676 0.981627 0.629021 Se\n0.305324 0.018373 0.370979 Se\n0.205187 0.679869 0.909757 Se\n0.794813 0.320131 0.090243 Se\n0.113232 0.185654 0.587882 Se\n0.886768 0.814346 0.412118 Se\n0.829497 0.659025 0.681981 Se\n0.170503 0.340975 0.318019 Se\n0.509921 0.159719 0.820440 Se\n0.490079 0.840281 0.179560 Se\n0.333059 0.655595 0.678287 Se\n0.666941 0.344405 0.321713 Se\n0.012379 0.155556 0.819687 Se\n0.987621 0.844444 0.180313 Se\n0.705439 0.383012 0.719841 Se\n0.191708 0.383012 0.719841 Se\n0.294561 0.616988 0.280159 Se\n0.808292 0.616988 0.280159 Se\n0.924990 0.882835 0.780582 Se\n0.411592 0.882835 0.780582 Se\n0.075010 0.117165 0.219418 Se\n0.588408 0.117165 0.219418 Se\n0.272155 0.500000 0.500000 Se\n0.727845 0.500000 0.500000 Se\n0.727341 0.000000 -0.000000 Se\n0.272659 0.000000 -0.000000 Se\n",
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"formula_full": "K8 Gd8 Sb8 Se36",
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{
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"structure_string": "Rb6 Np2 H16 O18\n1.0\n-0.173277 0.000000 7.936841\n-6.217970 5.613929 0.251415\n-6.217970 -5.613929 0.251415\nRb Np H O\n6 2 16 18\ndirect\n0.460381 0.707385 0.887152 Rb\n0.039619 0.112848 0.292615 Rb\n0.539619 0.292615 0.112848 Rb\n0.960381 0.887152 0.707385 Rb\n0.250000 0.561207 0.438793 Rb\n0.750000 0.438793 0.561207 Rb\n0.000000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n0.092749 0.825985 0.058752 H\n0.407251 0.941248 0.174015 H\n0.907251 0.174015 0.941248 H\n0.592749 0.058752 0.825985 H\n0.311254 0.432411 0.780354 H\n0.188746 0.219646 0.567589 H\n0.688746 0.567589 0.219646 H\n0.811254 0.780354 0.432411 H\n0.442593 0.281368 0.755172 H\n0.057407 0.244828 0.718632 H\n0.557407 0.718632 0.244828 H\n0.942593 0.755172 0.281368 H\n0.658800 0.959864 0.100903 H\n0.841200 0.899097 0.040136 H\n0.341200 0.040136 0.899097 H\n0.158800 0.100903 0.959864 H\n0.128363 0.573021 0.807449 O\n0.371637 0.192551 0.426979 O\n0.871637 0.426979 0.192551 O\n0.628363 0.807449 0.573021 O\n0.794847 0.547019 0.894545 O\n0.705153 0.105455 0.452981 O\n0.205153 0.452981 0.105455 O\n0.294847 0.894545 0.547019 O\n0.989761 0.765889 0.084852 O\n0.510239 0.915148 0.234111 O\n0.010239 0.234111 0.915148 O\n0.489761 0.084852 0.765889 O\n0.430261 0.402115 0.752681 O\n0.069739 0.247319 0.597885 O\n0.569739 0.597885 0.247319 O\n0.930261 0.752681 0.402115 O\n0.750000 0.986569 0.013431 O\n0.250000 0.013431 0.986569 O\n",
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