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{
"id": "mp-1178283",
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"structure_string": "Gd16 Ga8 O36\n1.0\n10.793617 0.000000 0.000000\n0.000000 7.548372 0.000000\n0.000000 3.577264 10.928601\nGd Ga O\n16 8 36\ndirect\n0.628650 0.907404 0.939726 Gd\n0.871350 0.907404 0.439726 Gd\n0.404401 0.774683 0.697112 Gd\n0.887577 0.735983 0.782574 Gd\n0.095599 0.774683 0.197112 Gd\n0.115973 0.583203 0.590780 Gd\n0.612423 0.735983 0.282574 Gd\n0.615973 0.416797 0.909220 Gd\n0.384027 0.583203 0.090780 Gd\n0.387577 0.264017 0.717426 Gd\n0.884027 0.416797 0.409220 Gd\n0.904401 0.225317 0.802888 Gd\n0.112423 0.264017 0.217426 Gd\n0.595599 0.225317 0.302888 Gd\n0.128650 0.092596 0.560274 Gd\n0.371350 0.092596 0.060274 Gd\n0.174848 0.948381 0.876990 Ga\n0.325152 0.948381 0.376990 Ga\n0.679822 0.587004 0.611741 Ga\n0.179822 0.412996 0.888259 Ga\n0.820178 0.587004 0.111741 Ga\n0.320178 0.412996 0.388259 Ga\n0.674848 0.051619 0.623010 Ga\n0.825152 0.051619 0.123010 Ga\n0.006888 0.935983 0.855345 O\n0.259649 0.978003 0.730124 O\n0.002511 0.833519 0.607637 O\n0.736965 0.821631 0.614764 O\n0.494375 0.688118 0.894622 O\n0.493112 0.935983 0.355345 O\n0.240351 0.978003 0.230124 O\n0.760842 0.618932 0.955958 O\n0.264103 0.812627 0.527099 O\n0.272266 0.534086 0.750492 O\n0.497489 0.833519 0.107637 O\n0.763035 0.821631 0.114764 O\n0.023221 0.475963 0.824196 O\n0.005625 0.688118 0.394622 O\n0.523221 0.524037 0.675804 O\n0.739158 0.618932 0.455958 O\n0.772266 0.465914 0.749508 O\n0.235897 0.812627 0.027099 O\n0.764103 0.187373 0.972901 O\n0.227734 0.534086 0.250492 O\n0.260842 0.381068 0.544042 O\n0.476779 0.475963 0.324196 O\n0.994375 0.311882 0.605378 O\n0.976779 0.524037 0.175804 O\n0.236965 0.178369 0.885236 O\n0.502511 0.166481 0.892363 O\n0.727734 0.465914 0.249508 O\n0.735897 0.187373 0.472901 O\n0.239158 0.381068 0.044042 O\n0.759649 0.021997 0.769876 O\n0.506888 0.064017 0.644655 O\n0.505625 0.311882 0.105378 O\n0.263035 0.178369 0.385236 O\n0.997489 0.166481 0.392363 O\n0.740351 0.021997 0.269876 O\n0.993112 0.064017 0.144655 O\n",
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"formula_full": "Gd16 Ga8 O36",
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"energy": -630.3425192799999,
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"updated_at": "2021-11-28T01:35:47.881000Z",
"spacegroup": 14
},
{
"id": "mp-554636",
"created_at": "2022-09-04T14:45:41.507461Z",
"structure_string": "Gd16 B8 O24 F24\n1.0\n6.252088 0.000000 0.000000\n0.000000 8.391078 0.000000\n0.000000 0.992817 16.710914\nGd B O F\n16 8 24 24\ndirect\n0.147196 0.319804 0.809880 Gd\n0.139579 0.058237 0.325814 Gd\n0.868755 0.666798 0.430692 Gd\n0.631245 0.166798 0.430692 Gd\n0.368755 0.833202 0.569308 Gd\n0.144485 0.300475 0.055139 Gd\n0.852804 0.680196 0.190120 Gd\n0.360421 0.558237 0.325814 Gd\n0.639579 0.441763 0.674186 Gd\n0.131245 0.333202 0.569308 Gd\n0.355515 0.800475 0.055139 Gd\n0.855515 0.699525 0.944861 Gd\n0.352804 0.819804 0.809880 Gd\n0.860421 0.941763 0.674186 Gd\n0.644485 0.199525 0.944861 Gd\n0.647196 0.180196 0.190120 Gd\n0.158536 0.040545 0.946859 B\n0.847973 0.401212 0.327913 B\n0.152027 0.598788 0.672087 B\n0.341464 0.540545 0.946859 B\n0.652027 0.901212 0.327913 B\n0.658536 0.459455 0.053141 B\n0.347973 0.098788 0.672087 B\n0.841464 0.959455 0.053141 B\n0.694292 0.437058 0.385015 O\n0.194292 0.062942 0.614985 O\n0.648130 0.614672 0.076938 O\n0.856551 0.244987 0.305201 O\n0.356551 0.255013 0.694799 O\n0.805708 0.937058 0.385015 O\n0.695989 0.928837 0.991961 O\n0.305708 0.562942 0.614985 O\n0.195989 0.571163 0.008039 O\n0.012538 0.478425 0.696450 O\n0.804011 0.428837 0.991961 O\n0.143449 0.755013 0.694799 O\n0.512538 0.021575 0.303550 O\n0.487462 0.978425 0.696450 O\n0.643449 0.744987 0.305201 O\n0.851870 0.114672 0.076938 O\n0.520546 0.336732 0.076877 O\n0.479454 0.663268 0.923123 O\n0.020546 0.163268 0.923123 O\n0.351870 0.385328 0.923062 O\n0.979454 0.836732 0.076877 O\n0.304011 0.071163 0.008039 O\n0.148130 0.885328 0.923062 O\n0.987462 0.521575 0.303550 O\n0.174251 0.509891 0.451343 F\n0.429111 0.094677 0.849720 F\n0.172225 0.784848 0.353372 F\n0.929111 0.405323 0.150280 F\n0.228626 0.678801 0.188132 F\n0.271374 0.178801 0.188132 F\n0.728626 0.821199 0.811868 F\n0.429381 0.541835 0.770954 F\n0.523791 0.703524 0.467108 F\n0.070889 0.594677 0.849720 F\n0.827775 0.215152 0.646628 F\n0.570889 0.905323 0.150280 F\n0.672225 0.715152 0.646628 F\n0.570619 0.458165 0.229046 F\n0.476209 0.296476 0.532892 F\n0.327775 0.284848 0.353372 F\n0.976209 0.203524 0.467108 F\n0.023791 0.796476 0.532892 F\n0.929381 0.958165 0.229046 F\n0.325749 0.009891 0.451343 F\n0.825749 0.490109 0.548657 F\n0.070619 0.041835 0.770954 F\n0.771374 0.321199 0.811868 F\n0.674251 0.990109 0.548657 F\n",
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"F"
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"volume": 876.6839274110141,
"volume_molar": 7.332658351248263,
"formula_full": "Gd16 B8 O24 F24",
"formula_reduced": "Gd2B(OF)3",
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"energy": -722.97612478,
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"updated_at": "2021-11-28T01:37:14.903000Z",
"spacegroup": 14
},
{
"id": "mp-1200768",
"created_at": "2022-09-04T14:39:29.816392Z",
"structure_string": "Gd16 Mo16 O44\n1.0\n5.764416 0.000000 0.000000\n0.000000 10.926356 0.000000\n0.000000 0.000000 16.181429\nGd Mo O\n16 16 44\ndirect\n0.500000 0.814697 0.223316 Gd\n0.500000 0.185303 0.776684 Gd\n0.500000 0.314697 0.276684 Gd\n0.500000 0.685303 0.723316 Gd\n0.500000 0.580175 0.401394 Gd\n0.500000 0.419825 0.598606 Gd\n0.500000 0.080175 0.098606 Gd\n0.500000 0.919825 0.901394 Gd\n0.000000 0.598204 0.262077 Gd\n0.000000 0.401796 0.737923 Gd\n0.000000 0.098204 0.237923 Gd\n0.000000 0.901796 0.762077 Gd\n0.000000 0.381129 0.423014 Gd\n0.000000 0.618871 0.576986 Gd\n0.000000 0.881129 0.076986 Gd\n0.000000 0.118871 0.923014 Gd\n0.274862 0.867767 0.415618 Mo\n0.274862 0.132233 0.584382 Mo\n0.725138 0.367767 0.084382 Mo\n0.725138 0.632233 0.915618 Mo\n0.725138 0.132233 0.584382 Mo\n0.725138 0.867767 0.415618 Mo\n0.274862 0.632233 0.915618 Mo\n0.274862 0.367767 0.084382 Mo\n0.500000 0.091143 0.432284 Mo\n0.500000 0.908857 0.567716 Mo\n0.500000 0.591143 0.067716 Mo\n0.500000 0.408857 0.932284 Mo\n0.000000 0.081996 0.441131 Mo\n0.000000 0.918004 0.558869 Mo\n0.000000 0.581996 0.058869 Mo\n0.000000 0.418004 0.941131 Mo\n0.262422 0.727974 0.326497 O\n0.262422 0.272026 0.673503 O\n0.737578 0.227974 0.173503 O\n0.737578 0.772026 0.826497 O\n0.737578 0.272026 0.673503 O\n0.737578 0.727974 0.326497 O\n0.262422 0.772026 0.826497 O\n0.262422 0.227974 0.173503 O\n0.241019 0.684634 0.135338 O\n0.241019 0.315366 0.864662 O\n0.758981 0.184634 0.364662 O\n0.758981 0.815366 0.635338 O\n0.758981 0.315366 0.864662 O\n0.758981 0.684634 0.135338 O\n0.241019 0.815366 0.635338 O\n0.241019 0.184634 0.364662 O\n0.246658 0.960256 0.173495 O\n0.246658 0.039744 0.826505 O\n0.753342 0.460256 0.326505 O\n0.753342 0.539744 0.673495 O\n0.753342 0.039744 0.826505 O\n0.753342 0.960256 0.173495 O\n0.246658 0.539744 0.673495 O\n0.246658 0.460256 0.326505 O\n0.500000 0.960675 0.335409 O\n0.500000 0.039325 0.664591 O\n0.500000 0.460675 0.164591 O\n0.500000 0.539325 0.835409 O\n0.500000 0.757193 0.486426 O\n0.500000 0.242807 0.513574 O\n0.500000 0.257193 0.013574 O\n0.500000 0.742807 0.986426 O\n0.000000 0.951295 0.348098 O\n0.000000 0.048705 0.651902 O\n0.000000 0.451295 0.151902 O\n0.000000 0.548705 0.848098 O\n0.000000 0.772225 0.475153 O\n0.000000 0.227775 0.524847 O\n0.000000 0.272225 0.024847 O\n0.000000 0.727775 0.975153 O\n0.245278 0.000000 0.000000 O\n0.754722 0.500000 0.500000 O\n0.754722 0.000000 0.000000 O\n0.245278 0.500000 0.500000 O\n",
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"spacegroup": 55
},
{
"id": "mp-1099907",
"created_at": "2022-09-04T14:45:28.605371Z",
"structure_string": "Ca28 Mg4 Fe4 Co28 O80\n1.0\n-0.008290 -0.045491 10.627002\n11.086471 0.008184 -0.010355\n-5.527805 14.955474 -5.371534\nCa Mg Fe Co O\n28 4 4 28 80\ndirect\n0.307225 0.066257 0.606093 Ca\n0.299411 0.568226 0.606821 Ca\n0.805777 0.062841 0.607327 Ca\n0.807906 0.563005 0.110114 Ca\n0.801909 0.564694 0.607421 Ca\n0.190473 0.430228 0.388450 Ca\n0.201863 0.436919 0.898175 Ca\n0.196670 0.938007 0.385570 Ca\n0.193844 0.937228 0.895070 Ca\n0.697789 0.430973 0.390153 Ca\n0.700947 0.432095 0.894482 Ca\n0.696587 0.935794 0.389797 Ca\n0.693827 0.937432 0.893053 Ca\n0.053801 0.295876 0.111871 Ca\n0.051920 0.289948 0.605107 Ca\n0.050155 0.792192 0.607894 Ca\n0.558333 0.293929 0.111336 Ca\n0.555475 0.289414 0.606219 Ca\n0.553844 0.787831 0.110550 Ca\n0.554273 0.794085 0.607577 Ca\n0.445832 0.198152 0.384234 Ca\n0.450862 0.208658 0.893810 Ca\n0.443753 0.708080 0.385240 Ca\n0.440887 0.710091 0.892044 Ca\n0.946842 0.201490 0.387215 Ca\n0.944109 0.205243 0.890629 Ca\n0.943501 0.707243 0.389027 Ca\n0.946491 0.710122 0.895008 Ca\n0.287477 0.075569 0.116113 Mg\n0.280956 0.577917 0.119092 Mg\n0.783314 0.080726 0.114777 Mg\n0.029785 0.785531 0.115886 Mg\n0.103626 0.592182 0.751680 Fe\n0.609234 0.593357 0.751471 Fe\n0.357221 0.408443 0.751303 Fe\n0.356609 0.910250 0.750927 Fe\n0.009490 0.003444 0.009499 Co\n0.005065 0.999740 0.498293 Co\n0.011125 0.504141 0.005051 Co\n0.003304 0.499960 0.499383 Co\n0.507643 0.002509 0.004942 Co\n0.504338 0.999383 0.497469 Co\n0.508976 0.500326 0.002652 Co\n0.503269 0.498018 0.497098 Co\n0.260078 0.254918 0.006905 Co\n0.254963 0.249296 0.499084 Co\n0.260193 0.751297 0.006896 Co\n0.254093 0.750410 0.498403 Co\n0.759958 0.250182 0.003838 Co\n0.753489 0.248201 0.497806 Co\n0.759356 0.753469 0.003645 Co\n0.751778 0.748324 0.496448 Co\n0.099745 0.087072 0.241682 Co\n0.108773 0.097288 0.751876 Co\n0.110664 0.598706 0.249409 Co\n0.601631 0.091037 0.244961 Co\n0.611637 0.095187 0.749951 Co\n0.602476 0.592670 0.244591 Co\n0.357200 0.401320 0.245487 Co\n0.346818 0.896040 0.238780 Co\n0.858359 0.401163 0.249398 Co\n0.860209 0.402780 0.752110 Co\n0.857210 0.908433 0.246103 Co\n0.858758 0.903899 0.751620 Co\n0.124731 0.115773 0.485612 O\n0.126111 0.133013 0.989154 O\n0.119138 0.615463 0.481573 O\n0.127784 0.629615 0.989977 O\n0.623062 0.115105 0.483608 O\n0.625740 0.122687 0.988032 O\n0.616998 0.612457 0.483141 O\n0.628979 0.631751 0.988490 O\n0.155210 0.406863 0.032244 O\n0.135000 0.377132 0.512529 O\n0.144917 0.900026 0.023668 O\n0.136098 0.873450 0.509995 O\n0.640585 0.383295 0.015683 O\n0.634306 0.375636 0.513496 O\n0.644742 0.897552 0.024435 O\n0.630784 0.874401 0.508222 O\n0.373687 0.119768 0.482855 O\n0.377834 0.108531 0.989403 O\n0.365985 0.622012 0.481295 O\n0.375968 0.611937 0.982737 O\n0.873185 0.119654 0.483649 O\n0.878571 0.109449 0.994421 O\n0.869546 0.618661 0.483565 O\n0.878358 0.614075 0.988628 O\n0.388180 0.374726 0.016081 O\n0.382172 0.387382 0.506918 O\n0.386384 0.881912 0.022078 O\n0.385025 0.886135 0.511539 O\n0.893985 0.381328 0.017408 O\n0.882210 0.384193 0.512238 O\n0.898848 0.876378 0.028110 O\n0.883588 0.884215 0.510165 O\n0.111387 0.113846 0.143801 O\n0.087921 0.103436 0.642653 O\n0.096246 0.623314 0.144299 O\n0.088363 0.606111 0.641344 O\n0.607894 0.110899 0.143848 O\n0.589909 0.101370 0.640759 O\n0.601593 0.601297 0.139524 O\n0.587095 0.603759 0.638798 O\n0.443460 0.393021 0.354946 O\n0.452434 0.395625 0.862211 O\n0.432979 0.899471 0.351218 O\n0.451779 0.895591 0.862539 O\n0.942576 0.391760 0.357810 O\n0.951223 0.395650 0.861587 O\n0.945567 0.900438 0.355263 O\n0.947424 0.899195 0.863009 O\n0.343507 0.268821 0.142504 O\n0.343370 0.286502 0.641242 O\n0.348297 0.762629 0.141165 O\n0.338667 0.786402 0.639157 O\n0.839020 0.275107 0.143087 O\n0.839170 0.287283 0.643713 O\n0.851936 0.780539 0.144435 O\n0.835489 0.788756 0.641562 O\n0.183279 0.201693 0.353096 O\n0.197034 0.214612 0.862020 O\n0.196025 0.717831 0.356668 O\n0.197373 0.718946 0.862332 O\n0.681657 0.207890 0.355079 O\n0.702793 0.210388 0.859821 O\n0.684339 0.711745 0.353643 O\n0.704535 0.720041 0.863019 O\n0.411367 0.056517 0.231806 O\n0.427493 0.070265 0.750830 O\n0.412891 0.560354 0.234190 O\n0.425308 0.570779 0.751130 O\n0.911108 0.066623 0.233027 O\n0.925780 0.066965 0.750981 O\n0.930671 0.561762 0.249187 O\n0.921963 0.569406 0.751891 O\n0.178026 0.437014 0.249227 O\n0.175017 0.431160 0.751742 O\n0.158212 0.918051 0.231745 O\n0.175256 0.932713 0.751775 O\n0.677170 0.434565 0.249995 O\n0.675507 0.431807 0.751848 O\n0.675527 0.932425 0.247628 O\n0.675530 0.931806 0.750982 O\n",
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{
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"structure_string": "Gd16 B4 Cl4 O28\n1.0\n0.000000 -8.190835 0.000000\n-8.613718 0.000000 1.830093\n0.029219 0.000000 -10.990142\nGd B Cl O\n16 4 4 28\ndirect\n0.372172 0.979995 0.780277 Gd\n0.127828 0.479995 0.280277 Gd\n0.627828 0.020005 0.219723 Gd\n0.872172 0.520005 0.719723 Gd\n0.382209 0.668686 0.087009 Gd\n0.117791 0.168686 0.587009 Gd\n0.617791 0.331314 0.912991 Gd\n0.882209 0.831314 0.412991 Gd\n0.364310 0.845595 0.420271 Gd\n0.135690 0.345595 0.920271 Gd\n0.635690 0.154405 0.579729 Gd\n0.864310 0.654405 0.079729 Gd\n0.384306 0.537114 0.720189 Gd\n0.115694 0.037114 0.220189 Gd\n0.615694 0.462886 0.279811 Gd\n0.884306 0.962886 0.779811 Gd\n0.127858 0.717297 0.585980 B\n0.372142 0.217297 0.085980 B\n0.872142 0.282703 0.414020 B\n0.627858 0.782703 0.914020 B\n0.138553 0.849387 0.967310 Cl\n0.361447 0.349387 0.467310 Cl\n0.861447 0.150613 0.032690 Cl\n0.638553 0.650613 0.532690 Cl\n0.377345 0.055035 0.595872 O\n0.122655 0.555035 0.095872 O\n0.622655 0.944965 0.404128 O\n0.877345 0.444965 0.904128 O\n0.364401 0.917059 0.224179 O\n0.135599 0.417059 0.724179 O\n0.635599 0.082941 0.775821 O\n0.864401 0.582941 0.275821 O\n0.383523 0.603407 0.279734 O\n0.116477 0.103407 0.779734 O\n0.616477 0.396593 0.720266 O\n0.883523 0.896593 0.220266 O\n0.375925 0.473798 0.907608 O\n0.124075 0.973798 0.407608 O\n0.624075 0.526202 0.092392 O\n0.875925 0.026202 0.592392 O\n0.112126 0.677476 0.457757 O\n0.387874 0.177476 0.957757 O\n0.887874 0.322524 0.542243 O\n0.612126 0.822524 0.042243 O\n0.990816 0.733530 0.660271 O\n0.509184 0.233530 0.160271 O\n0.009184 0.266470 0.339729 O\n0.490816 0.766470 0.839729 O\n0.282293 0.747972 0.635364 O\n0.217707 0.247972 0.135364 O\n0.717707 0.252028 0.364636 O\n0.782293 0.752028 0.864636 O\n",
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"elements": [
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],
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"formula_full": "Gd16 B4 Cl4 O28",
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"updated_at": "2021-11-28T01:38:06.131000Z",
"spacegroup": 14
},
{
"id": "mp-1247652",
"created_at": "2022-09-04T14:45:16.178711Z",
"structure_string": "Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n",
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],
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"formula_full": "Ca32 Mn24 Cr8 O84",
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},
{
"id": "mp-1268192",
"created_at": "2022-09-04T14:39:33.918273Z",
"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
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"elements": [
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],
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"density": 4.1761608367359715,
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"formula_full": "Sr4 Ca28 Mn32 O88",
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"updated_at": "2021-11-28T01:34:38.461000Z",
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},
{
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{
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{
"id": "mp-705416",
"created_at": "2022-09-04T14:46:24.603000Z",
"structure_string": "Fe24 O32\n1.0\n5.923972 0.000000 0.000000\n0.000000 6.617080 0.000000\n0.000000 0.000000 16.132684\nFe O\n24 32\ndirect\n0.767468 0.250000 0.597753 Fe\n0.736465 0.250000 0.155008 Fe\n0.510465 0.750000 0.147177 Fe\n0.263535 0.750000 0.844992 Fe\n0.980848 0.750000 0.601366 Fe\n0.736465 0.750000 0.344992 Fe\n0.064565 0.500000 0.250000 Fe\n0.767468 0.750000 0.902247 Fe\n0.489535 0.750000 0.647177 Fe\n0.510465 0.250000 0.352823 Fe\n0.500000 0.500000 0.500000 Fe\n0.935435 0.500000 0.750000 Fe\n0.500000 0.000000 0.500000 Fe\n0.232532 0.750000 0.402247 Fe\n0.232532 0.250000 0.097753 Fe\n0.935435 0.000000 0.750000 Fe\n0.019152 0.750000 0.101366 Fe\n0.064565 0.000000 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.980848 0.250000 0.898634 Fe\n0.263535 0.250000 0.655008 Fe\n0.019152 0.250000 0.398634 Fe\n0.489535 0.250000 0.852823 Fe\n0.500000 0.500000 0.000000 Fe\n0.991439 0.551772 0.375060 O\n0.704684 0.250000 0.965643 O\n0.241380 0.750000 0.211844 O\n0.506172 0.554643 0.872547 O\n0.991439 0.448228 0.124940 O\n0.295316 0.750000 0.034357 O\n0.991439 0.948228 0.375060 O\n0.779176 0.250000 0.276185 O\n0.758620 0.750000 0.711844 O\n0.758620 0.250000 0.788156 O\n0.748976 0.250000 0.474022 O\n0.493828 0.554643 0.372547 O\n0.506172 0.054643 0.627453 O\n0.008561 0.551772 0.875060 O\n0.220824 0.750000 0.723815 O\n0.295316 0.250000 0.465643 O\n0.251024 0.250000 0.974022 O\n0.704684 0.750000 0.534357 O\n0.493828 0.945357 0.372547 O\n0.008561 0.948228 0.875060 O\n0.008561 0.448228 0.624940 O\n0.008561 0.051772 0.624940 O\n0.748976 0.750000 0.025978 O\n0.506172 0.945357 0.872547 O\n0.493828 0.054643 0.127453 O\n0.251024 0.750000 0.525978 O\n0.220824 0.250000 0.776185 O\n0.506172 0.445357 0.627453 O\n0.991439 0.051772 0.124940 O\n0.779176 0.750000 0.223815 O\n0.241380 0.250000 0.288156 O\n0.493828 0.445357 0.127453 O\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.863682579556946,
"density_atomic": 0.08855274281600788,
"volume": 632.3914790121753,
"volume_molar": 6.800625896492688,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -445.58212627,
"energy_per_atom": -7.956823683392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.45412627,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 111.9998587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.583000Z",
"spacegroup": 57
}
]
}