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{
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"structure_string": "Ba8 V2 N8\n1.0\n7.261203 -0.108109 0.619034\n2.522041 6.286881 -0.284444\n2.805387 2.015178 9.348766\nBa V N\n8 2 8\ndirect\n0.802566 0.610571 0.145072 Ba\n0.197434 0.389429 0.854928 Ba\n0.679789 0.173195 0.027200 Ba\n0.320211 0.826805 0.972800 Ba\n0.795634 0.410523 0.656210 Ba\n0.204366 0.589477 0.343790 Ba\n0.254994 0.912649 0.555237 Ba\n0.745006 0.087351 0.444763 Ba\n0.815766 0.822453 0.781647 V\n0.184234 0.177547 0.218353 V\n0.947039 0.754686 0.594294 N\n0.052961 0.245314 0.405706 N\n0.006434 0.857575 0.847824 N\n0.993566 0.142425 0.152176 N\n0.738428 0.586688 0.895666 N\n0.261572 0.413312 0.104334 N\n0.403070 0.938137 0.214780 N\n0.596930 0.061863 0.785220 N\n",
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{
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"formula_full": "Fe2 C6 N6 O4",
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{
"id": "mp-1110934",
"created_at": "2022-09-04T14:39:42.942062Z",
"structure_string": "K2 Na1 Mo1 I6\n1.0\n0.000000 5.945045 5.945045\n5.945045 0.000000 5.945045\n5.945045 5.945045 0.000000\nK Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.763472 0.236528 0.236528 I\n0.236528 0.236528 0.763472 I\n0.236528 0.763472 0.763472 I\n0.236528 0.763472 0.236528 I\n0.763472 0.236528 0.763472 I\n0.763472 0.763472 0.236528 I\n",
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{
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"structure_string": "P8 O32\n1.0\n7.625566 0.000000 0.000000\n0.000000 10.101028 0.000000\n0.000000 0.000000 11.122544\nP O\n8 32\ndirect\n0.524901 0.170860 0.737742 P\n0.475099 0.829140 0.262258 P\n0.975099 0.170860 0.762258 P\n0.475099 0.329140 0.237742 P\n0.024901 0.829140 0.237742 P\n0.524901 0.670860 0.762258 P\n0.024901 0.329140 0.262258 P\n0.975099 0.670860 0.737742 P\n0.512039 0.044345 0.806893 O\n0.487961 0.955655 0.193107 O\n0.987961 0.044345 0.693107 O\n0.487961 0.455655 0.306893 O\n0.012039 0.955655 0.306893 O\n0.512039 0.544345 0.693107 O\n0.012039 0.455655 0.193107 O\n0.987961 0.544345 0.806893 O\n0.517058 0.297847 0.806337 O\n0.482942 0.702153 0.193663 O\n0.982942 0.297847 0.693663 O\n0.482942 0.202153 0.306337 O\n0.017058 0.702153 0.306337 O\n0.517058 0.797847 0.693663 O\n0.017058 0.202153 0.193663 O\n0.982942 0.797847 0.806337 O\n0.549113 0.170044 0.604557 O\n0.450887 0.829956 0.395443 O\n0.950887 0.170044 0.895443 O\n0.450887 0.329956 0.104557 O\n0.049113 0.829956 0.104557 O\n0.549113 0.670044 0.895443 O\n0.049113 0.329956 0.395443 O\n0.950887 0.670044 0.604557 O\n0.753749 0.407600 0.020979 O\n0.246251 0.592400 0.979021 O\n0.746251 0.407600 0.479021 O\n0.246251 0.092400 0.520979 O\n0.253749 0.592400 0.520979 O\n0.753749 0.907600 0.479021 O\n0.253749 0.092400 0.979021 O\n0.746251 0.907600 0.020979 O\n",
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},
{
"id": "mp-1032213",
"created_at": "2022-09-04T14:39:23.571086Z",
"structure_string": "Mg6 Nb1 Fe1 O8\n1.0\n8.817811 0.000000 -0.000000\n0.000000 4.326390 0.000000\n-0.000000 0.000000 4.326390\nMg Nb Fe O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237468 0.000000 0.500000 Mg\n0.762532 0.000000 0.500000 Mg\n0.237468 0.500000 -0.000000 Mg\n0.762532 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Nb\n0.000000 0.000000 -0.000000 Fe\n0.254732 0.000000 0.000000 O\n0.745268 0.000000 -0.000000 O\n0.251006 0.500000 0.500000 O\n0.748994 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Mg6 Nb1 Fe1 O8",
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{
"id": "mp-557351",
"created_at": "2022-09-04T14:39:41.553373Z",
"structure_string": "Bi4 B12 O24\n1.0\n11.822127 0.000000 0.000000\n0.000000 4.302688 0.000000\n0.000000 0.134205 7.336674\nBi B O\n4 12 24\ndirect\n0.613788 0.163512 0.631717 Bi\n0.113788 0.836488 0.868283 Bi\n0.886212 0.163512 0.131717 Bi\n0.386212 0.836488 0.368283 Bi\n0.093403 0.798823 0.369263 B\n0.162664 0.317724 0.206719 B\n0.125080 0.309209 0.565471 B\n0.337336 0.317724 0.706719 B\n0.406597 0.798823 0.869263 B\n0.625080 0.690791 0.934529 B\n0.662664 0.682276 0.293281 B\n0.874920 0.690791 0.434529 B\n0.906597 0.201177 0.630737 B\n0.593403 0.201177 0.130737 B\n0.374920 0.309209 0.065471 B\n0.837336 0.682276 0.793281 B\n0.841025 0.345439 0.773346 O\n0.883115 0.357686 0.458774 O\n0.418659 0.230980 0.560860 O\n0.081341 0.230980 0.060860 O\n0.779014 0.788449 0.322123 O\n0.383115 0.642314 0.041226 O\n0.616885 0.357686 0.958774 O\n0.658975 0.345439 0.273346 O\n0.581341 0.769020 0.439140 O\n0.471293 0.193550 0.177286 O\n0.158975 0.654561 0.226654 O\n0.372323 0.146197 0.883157 O\n0.116885 0.642314 0.541226 O\n0.528707 0.806450 0.822714 O\n0.971293 0.806450 0.322714 O\n0.918659 0.769020 0.939140 O\n0.279014 0.211551 0.177877 O\n0.872323 0.853803 0.616843 O\n0.028707 0.193550 0.677286 O\n0.720986 0.788449 0.822123 O\n0.341025 0.654561 0.726654 O\n0.220986 0.211551 0.677877 O\n0.127677 0.146197 0.383157 O\n0.627677 0.853803 0.116843 O\n",
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{
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"structure_string": "Rb2 Pb1 Cl6\n1.0\n0.000000 5.259865 5.259865\n5.259865 0.000000 5.259865\n5.259865 5.259865 0.000000\nRb Pb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pb\n0.755771 0.244229 0.755771 Cl\n0.244229 0.244229 0.755771 Cl\n0.755771 0.755771 0.244229 Cl\n0.244229 0.755771 0.244229 Cl\n0.244229 0.755771 0.755771 Cl\n0.755771 0.244229 0.244229 Cl\n",
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{
"id": "mp-1202540",
"created_at": "2022-09-04T14:39:19.097279Z",
"structure_string": "Bi4 Br28 N24 F16\n1.0\n12.782734 0.000000 0.000000\n0.000000 12.782734 0.000000\n0.000000 0.000000 12.782734\nBi Br N F\n4 28 24 16\ndirect\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.023118 0.575976 0.276380 Br\n0.976882 0.075976 0.223620 Br\n0.476882 0.424024 0.776380 Br\n0.523118 0.924024 0.723620 Br\n0.276380 0.023118 0.575976 Br\n0.223620 0.976882 0.075976 Br\n0.776380 0.476882 0.424024 Br\n0.723620 0.523118 0.924024 Br\n0.575976 0.276380 0.023118 Br\n0.075976 0.223620 0.976882 Br\n0.424024 0.776380 0.476882 Br\n0.924024 0.723620 0.523118 Br\n0.976882 0.424024 0.723620 Br\n0.023118 0.924024 0.776380 Br\n0.523118 0.575976 0.223620 Br\n0.476882 0.075976 0.276380 Br\n0.723620 0.976882 0.424024 Br\n0.776380 0.023118 0.924024 Br\n0.223620 0.523118 0.575976 Br\n0.276380 0.476882 0.075976 Br\n0.424024 0.723620 0.976882 Br\n0.924024 0.776380 0.023118 Br\n0.575976 0.223620 0.523118 Br\n0.075976 0.276380 0.476882 Br\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.937953 0.761447 0.389489 N\n0.062047 0.261447 0.110511 N\n0.562047 0.238553 0.889489 N\n0.437953 0.738553 0.610511 N\n0.389489 0.937953 0.761447 N\n0.110511 0.062047 0.261447 N\n0.889489 0.562047 0.238553 N\n0.610511 0.437953 0.738553 N\n0.761447 0.389489 0.937953 N\n0.261447 0.110511 0.062047 N\n0.238553 0.889489 0.562047 N\n0.738553 0.610511 0.437953 N\n0.062047 0.238553 0.610511 N\n0.937953 0.738553 0.889489 N\n0.437953 0.761447 0.110511 N\n0.562047 0.261447 0.389489 N\n0.610511 0.062047 0.238553 N\n0.889489 0.937953 0.738553 N\n0.110511 0.437953 0.761447 N\n0.389489 0.562047 0.261447 N\n0.238553 0.610511 0.062047 N\n0.738553 0.889489 0.937953 N\n0.761447 0.110511 0.437953 N\n0.261447 0.389489 0.562047 N\n0.322671 0.677329 0.177329 F\n0.677329 0.177329 0.322671 F\n0.177329 0.322671 0.677329 F\n0.822671 0.822671 0.822671 F\n0.677329 0.322671 0.822671 F\n0.322671 0.822671 0.677329 F\n0.822671 0.677329 0.322671 F\n0.177329 0.177329 0.177329 F\n0.089262 0.910738 0.410738 F\n0.910738 0.410738 0.089262 F\n0.410738 0.089262 0.910738 F\n0.589262 0.589262 0.589262 F\n0.910738 0.089262 0.589262 F\n0.089262 0.589262 0.910738 F\n0.589262 0.910738 0.089262 F\n0.410738 0.410738 0.410738 F\n",
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"density": 2.9522010655138313,
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"volume": 2088.676858139381,
"volume_molar": 17.46986950259709,
"formula_full": "Bi4 Br28 N24 F16",
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"energy": -229.90122515,
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{
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"structure_string": "Mn6 O5 F7\n1.0\n3.488231 3.226578 0.000000\n-3.488231 3.226578 0.000000\n0.000000 0.005026 9.454606\nMn O F\n6 5 7\ndirect\n0.997086 0.002914 0.000000 Mn\n0.017742 0.035673 0.659711 Mn\n0.964327 0.982258 0.340289 Mn\n0.500506 0.507788 0.158923 Mn\n0.492212 0.499494 0.841077 Mn\n0.522556 0.477444 0.500000 Mn\n0.817181 0.182819 0.500000 O\n0.691220 0.700929 0.998371 O\n0.684080 0.676679 0.332300 O\n0.299071 0.308780 0.001629 O\n0.323321 0.315920 0.667700 O\n0.808831 0.202109 0.834642 F\n0.797891 0.191169 0.165358 F\n0.715664 0.713395 0.678032 F\n0.286605 0.284336 0.321968 F\n0.218698 0.781302 0.500000 F\n0.190048 0.827040 0.822906 F\n0.172960 0.809952 0.177094 F\n",
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{
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}