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{
"id": "mp-29040",
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"structure_string": "Li6 Zr8 F38\n1.0\n5.532045 0.000000 0.000000\n-2.502677 10.738412 0.000000\n-0.534128 -4.184518 12.258163\nLi Zr F\n6 8 38\ndirect\n0.716572 0.739705 0.488354 Li\n0.409568 0.510074 0.207464 Li\n0.590432 0.489926 0.792536 Li\n0.474958 0.164108 0.058847 Li\n0.525042 0.835892 0.941153 Li\n0.283428 0.260295 0.511646 Li\n0.862670 0.383244 0.366303 Zr\n0.137330 0.616756 0.633697 Zr\n0.899535 0.051936 0.208905 Zr\n0.100465 0.948064 0.791095 Zr\n0.938040 0.661864 0.053057 Zr\n0.061960 0.338136 0.946943 Zr\n0.665490 0.122934 0.630724 Zr\n0.334510 0.877066 0.369276 Zr\n0.830005 0.246964 0.786454 F\n0.169995 0.753036 0.213546 F\n0.637948 0.451046 0.287741 F\n0.334822 0.408388 0.868250 F\n0.665178 0.591612 0.131750 F\n0.299161 0.322846 0.062976 F\n0.700839 0.677154 0.937024 F\n0.362052 0.548954 0.712259 F\n0.373854 0.070295 0.494859 F\n0.626146 0.929705 0.505141 F\n0.507405 0.275508 0.653042 F\n0.492595 0.724492 0.346958 F\n0.871463 0.570837 0.486823 F\n0.128537 0.429163 0.513177 F\n0.660272 0.001756 0.073570 F\n0.339728 0.998244 0.926430 F\n0.965403 0.782513 0.644266 F\n0.034597 0.217487 0.355734 F\n0.243896 0.746439 0.997815 F\n0.756104 0.253561 0.002185 F\n0.148464 0.458734 0.296521 F\n0.851536 0.541266 0.703479 F\n0.873395 0.480357 0.917274 F\n0.126605 0.519643 0.082726 F\n0.414647 0.698690 0.560343 F\n0.585353 0.301310 0.439657 F\n0.612094 0.981097 0.296552 F\n0.387906 0.018903 0.703448 F\n0.734252 0.216396 0.218455 F\n0.265748 0.783604 0.781545 F\n0.118980 0.987219 0.310459 F\n0.881020 0.012781 0.689541 F\n0.200645 0.111172 0.144187 F\n0.799355 0.888828 0.855813 F\n0.955135 0.190524 0.562448 F\n0.044865 0.809476 0.437552 F\n0.124065 0.148375 0.874854 F\n0.875935 0.851625 0.125146 F\n",
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"spacegroup": 2
},
{
"id": "mp-1033319",
"created_at": "2022-09-04T14:44:58.913058Z",
"structure_string": "Mg6 B1 W1 O8\n1.0\n8.943905 0.000000 0.000000\n-0.000000 4.312147 0.000000\n-0.000000 0.000000 4.312147\nMg B W O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269702 0.000000 0.500000 Mg\n0.730298 0.000000 0.500000 Mg\n0.269702 0.500000 0.000000 Mg\n0.730298 0.500000 -0.000000 Mg\n0.500000 0.000000 0.000000 B\n-0.000000 0.000000 0.000000 W\n0.239470 -0.000000 -0.000000 O\n0.760530 0.000000 0.000000 O\n0.249109 0.500000 0.500000 O\n0.750891 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"density_atomic": 0.09620678243242503,
"volume": 166.30844100038672,
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"formula_full": "Mg6 B1 W1 O8",
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},
{
"id": "mp-765992",
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"structure_string": "Li12 Mn4 O8 F8\n1.0\n4.084566 4.362380 0.000000\n-4.084566 4.362380 0.000000\n0.000000 4.328637 8.336585\nLi Mn O F\n12 4 8 8\ndirect\n0.547672 0.297048 0.132675 Li\n0.297048 0.547672 0.632675 Li\n0.197878 0.947292 0.368871 Li\n0.543965 0.826830 0.124931 Li\n0.196451 0.439892 0.381266 Li\n0.070770 0.821790 0.123751 Li\n0.947292 0.197878 0.868871 Li\n0.826830 0.543965 0.624931 Li\n0.439892 0.196451 0.881266 Li\n0.821790 0.070770 0.623751 Li\n0.681175 0.441188 0.356548 Li\n0.441188 0.681175 0.856548 Li\n0.064399 0.300210 0.116000 Mn\n0.300210 0.064399 0.616000 Mn\n0.674496 0.939914 0.376654 Mn\n0.939914 0.674496 0.876654 Mn\n0.805518 0.052029 0.148683 O\n0.052029 0.805518 0.648683 O\n0.296681 0.077663 0.124848 O\n0.838313 0.554064 0.108505 O\n0.077663 0.296681 0.624848 O\n0.554064 0.838313 0.608505 O\n0.448454 0.181488 0.378300 O\n0.181488 0.448454 0.878300 O\n0.431586 0.679351 0.371465 F\n0.679351 0.431586 0.871465 F\n0.920344 0.689422 0.383438 F\n0.312601 0.568969 0.130690 F\n0.689422 0.920344 0.883438 F\n0.568969 0.312601 0.630690 F\n0.949367 0.203181 0.373374 F\n0.203181 0.949367 0.873374 F\n",
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"formula_full": "Li12 Mn4 O8 F8",
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"spacegroup": 9
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{
"id": "mp-1220618",
"created_at": "2022-09-04T14:44:58.817760Z",
"structure_string": "Nb32 P20\n1.0\n3.449184 0.000000 0.000000\n0.000000 9.434124 0.000000\n0.000000 0.000000 26.682772\nNb P\n32 20\ndirect\n0.500000 0.583275 0.379169 Nb\n0.500000 0.920087 0.623085 Nb\n0.500000 0.416725 0.879169 Nb\n0.500000 0.079913 0.123085 Nb\n0.000000 0.662683 0.174966 Nb\n0.000000 0.837699 0.825896 Nb\n0.000000 0.337317 0.674966 Nb\n0.000000 0.162301 0.325896 Nb\n0.500000 0.425033 0.126665 Nb\n0.500000 0.081159 0.875412 Nb\n0.500000 0.574967 0.626665 Nb\n0.500000 0.918841 0.375412 Nb\n0.500000 0.478435 0.001318 Nb\n0.500000 0.017817 0.995195 Nb\n0.500000 0.521565 0.501318 Nb\n0.500000 0.982183 0.495195 Nb\n0.000000 0.250027 0.501173 Nb\n0.000000 0.749973 0.001173 Nb\n0.500000 0.252573 0.236053 Nb\n0.500000 0.248353 0.765277 Nb\n0.500000 0.747427 0.736053 Nb\n0.500000 0.751647 0.265277 Nb\n0.500000 0.254169 0.416670 Nb\n0.500000 0.248396 0.584003 Nb\n0.500000 0.745831 0.916670 Nb\n0.500000 0.751604 0.084003 Nb\n0.000000 0.499876 0.283494 Nb\n0.000000 0.000721 0.716410 Nb\n0.000000 0.500124 0.783494 Nb\n0.000000 0.999279 0.216410 Nb\n0.000000 0.752614 0.447814 Nb\n0.000000 0.247386 0.947814 Nb\n0.000000 0.545984 0.072540 P\n0.000000 0.948606 0.927266 P\n0.000000 0.454016 0.572540 P\n0.000000 0.051394 0.427266 P\n0.500000 0.506396 0.213963 P\n0.500000 0.993420 0.785941 P\n0.500000 0.493604 0.713963 P\n0.500000 0.006580 0.285941 P\n0.000000 0.459203 0.435206 P\n0.000000 0.035688 0.564881 P\n0.000000 0.540797 0.935206 P\n0.000000 0.964312 0.064881 P\n0.000000 0.244099 0.161439 P\n0.000000 0.256127 0.837784 P\n0.000000 0.755901 0.661439 P\n0.000000 0.743873 0.337784 P\n0.500000 0.356513 0.330158 P\n0.500000 0.142104 0.669721 P\n0.500000 0.643487 0.830158 P\n0.500000 0.857896 0.169721 P\n",
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],
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"volume": 868.2581894844169,
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"formula_full": "Nb32 P20",
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},
{
"id": "mp-1187457",
"created_at": "2022-09-04T14:44:58.823131Z",
"structure_string": "Th1 Sc3\n1.0\n-2.416557 2.416557 4.596625\n2.416557 -2.416557 4.596625\n2.416557 2.416557 -4.596625\nTh Sc\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n",
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"density": 5.674276791531207,
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{
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"structure_string": "Rb5 Hg19\n1.0\n-6.147603 6.147603 5.478199\n6.147603 -6.147603 5.478199\n6.147603 6.147603 -5.478199\nRb Hg\n5 19\ndirect\n0.500000 0.500000 0.000000 Rb\n0.675888 0.120340 0.796229 Rb\n0.879660 0.675888 0.555548 Rb\n0.120340 0.324112 0.444452 Rb\n0.324112 0.879660 0.203771 Rb\n0.472744 0.654507 0.408178 Hg\n0.246328 0.064566 0.591822 Hg\n0.064566 0.472744 0.818237 Hg\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.293373 0.040662 0.906492 Hg\n0.386880 0.293373 0.252711 Hg\n0.040662 0.134170 0.747289 Hg\n0.134170 0.386880 0.093508 Hg\n0.706627 0.959338 0.093508 Hg\n0.613120 0.706627 0.747289 Hg\n0.959338 0.865830 0.252711 Hg\n0.865830 0.613120 0.906492 Hg\n0.000000 0.000000 0.000000 Hg\n0.654507 0.246328 0.181763 Hg\n0.935434 0.527256 0.181763 Hg\n0.753672 0.935434 0.408178 Hg\n0.527256 0.345493 0.591822 Hg\n0.345493 0.753672 0.818237 Hg\n",
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{
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"structure_string": "K6 Ho2\n1.0\n4.297408 -7.443329 0.000000\n4.297408 7.443329 0.000000\n0.000000 0.000000 7.041163\nK Ho\n6 2\ndirect\n0.172369 0.344739 0.250000 K\n0.655261 0.827631 0.250000 K\n0.172369 0.827631 0.250000 K\n0.827631 0.655261 0.750000 K\n0.344739 0.172369 0.750000 K\n0.827631 0.172369 0.750000 K\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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{
"id": "mp-779341",
"created_at": "2022-09-04T14:44:58.832959Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.095597 0.000000 0.000000\n4.545819 7.888253 0.000000\n4.254880 2.713355 10.514201\nLi Mn B O\n9 12 12 36\ndirect\n0.223605 0.058013 0.666362 Li\n0.369058 0.252396 0.166698 Li\n0.048527 0.884849 0.176548 Li\n0.416746 0.593305 0.417956 Li\n0.529528 0.389594 0.675679 Li\n0.719910 0.576631 0.170361 Li\n0.934679 0.083144 0.906493 Li\n0.761536 0.910408 0.412209 Li\n0.889867 0.700016 0.657441 Li\n0.053743 0.218478 0.131568 Mn\n0.114823 0.548050 0.380292 Mn\n0.293972 0.084073 0.883649 Mn\n0.401246 0.588727 0.121962 Mn\n0.210508 0.765241 0.626262 Mn\n0.577396 0.058442 0.633476 Mn\n0.411591 0.957423 0.379098 Mn\n0.772997 0.274383 0.386657 Mn\n0.589267 0.430278 0.882466 Mn\n0.722499 0.922626 0.128455 Mn\n0.889710 0.387585 0.627901 Mn\n0.924921 0.739597 0.892508 Mn\n0.057875 0.555563 0.141710 B\n0.094341 0.922028 0.373253 B\n0.242834 0.402633 0.617527 B\n0.441576 0.276858 0.373319 B\n0.400447 0.908466 0.135705 B\n0.735520 0.245957 0.127392 B\n0.254490 0.771197 0.866008 B\n0.618931 0.085464 0.868932 B\n0.567613 0.733113 0.621401 B\n0.904390 0.065354 0.622078 B\n0.749680 0.625190 0.374332 B\n0.940216 0.403434 0.873578 B\n0.032805 0.104231 0.320031 O\n0.011986 0.125074 0.626474 O\n0.138996 0.386145 0.138907 O\n0.126850 0.625553 0.191214 O\n0.449143 0.006475 0.169124 O\n0.089019 0.483820 0.569597 O\n0.022592 0.827837 0.363876 O\n0.346580 0.213843 0.354715 O\n0.065206 0.287055 0.949020 O\n0.305303 0.222671 0.670555 O\n0.371282 0.463306 0.347389 O\n0.239761 0.988035 0.099550 O\n0.574184 0.334181 0.094745 O\n0.323495 0.501640 0.607483 O\n0.236748 0.841302 0.432537 O\n0.595110 0.172229 0.416063 O\n0.188783 0.709701 0.808967 O\n0.500461 0.737027 0.136663 O\n0.842273 0.075084 0.119518 O\n0.791548 0.336293 0.165539 O\n0.186685 0.947460 0.854589 O\n0.531367 0.262358 0.851067 O\n0.402318 0.839647 0.589822 O\n0.665436 0.542322 0.363563 O\n0.743083 0.182457 0.589838 O\n0.380053 0.650056 0.933863 O\n0.618968 0.554203 0.667730 O\n0.687952 0.806307 0.338143 O\n0.905134 0.670036 0.097108 O\n0.900419 0.522450 0.422743 O\n0.672694 0.812873 0.601509 O\n0.867253 0.330717 0.835316 O\n0.561997 0.993758 0.835117 O\n0.897496 0.577066 0.833167 O\n0.768488 0.991447 0.920248 O\n0.953463 0.884922 0.645914 O\n",
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"elements": [
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"formula_full": "Li9 Mn12 B12 O36",
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"energy": -556.05672388,
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"spacegroup": 1
},
{
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{
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{
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{
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