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{
"id": "mp-1097491",
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{
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"structure_string": "Ba12 Br3 Cl2 F19\n1.0\n7.180597 -12.440759 0.000000\n7.180597 12.440759 0.000000\n0.000000 0.000000 4.398091\nBa Br Cl F\n12 3 2 19\ndirect\n0.000070 0.378673 0.000000 Ba\n0.378673 0.000070 0.000000 Ba\n0.619527 0.619527 0.000000 Ba\n0.177582 0.177582 0.000000 Ba\n0.002281 0.822766 0.000000 Ba\n0.822766 0.002281 0.000000 Ba\n0.695424 0.166932 0.500000 Ba\n0.471340 0.304338 0.500000 Ba\n0.833079 0.528757 0.500000 Ba\n0.166932 0.695424 0.500000 Ba\n0.304338 0.471340 0.500000 Ba\n0.528757 0.833079 0.500000 Ba\n0.809132 0.809132 0.500000 Br\n0.666605 0.333267 0.000000 Br\n0.333267 0.666605 0.000000 Br\n0.000070 0.190733 0.500000 Cl\n0.190733 0.000070 0.500000 Cl\n0.808869 0.184635 0.000000 F\n0.375478 0.191143 0.000000 F\n0.815712 0.624073 0.000000 F\n0.184635 0.808869 0.000000 F\n0.191143 0.375478 0.000000 F\n0.624073 0.815712 0.000000 F\n0.565638 0.000068 0.000000 F\n0.434004 0.434004 0.000000 F\n0.000068 0.565638 0.000000 F\n0.000284 0.000284 0.000000 F\n0.722722 0.000291 0.500000 F\n0.277025 0.277025 0.500000 F\n0.000291 0.722722 0.500000 F\n0.875621 0.366402 0.500000 F\n0.490855 0.124387 0.500000 F\n0.633338 0.508777 0.500000 F\n0.366402 0.875621 0.500000 F\n0.124387 0.490855 0.500000 F\n0.508777 0.633338 0.500000 F\n",
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"formula_full": "Ba12 Br3 Cl2 F19",
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"spacegroup": 38
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{
"id": "mp-1173869",
"created_at": "2022-09-04T14:42:05.708087Z",
"structure_string": "Na7 Li4 Yb5 C12 O37\n1.0\n5.103139 8.983490 0.000000\n-5.103139 8.983490 0.000000\n0.000000 5.675002 8.570222\nNa Li Yb C O\n7 4 5 12 37\ndirect\n0.637380 0.117520 0.119614 Na\n0.117520 0.637380 0.119614 Na\n0.634845 0.634845 0.107233 Na\n0.110552 0.110552 0.637456 Na\n0.894607 0.894607 0.372378 Na\n0.357230 0.870589 0.877666 Na\n0.870589 0.357230 0.877666 Na\n0.997631 0.997631 0.009987 Li\n0.497453 0.995128 0.003009 Li\n0.995128 0.497453 0.003009 Li\n0.710281 0.710281 0.684431 Li\n0.871917 0.358818 0.393547 Yb\n0.358818 0.871917 0.393547 Yb\n0.630346 0.116447 0.628234 Yb\n0.116447 0.630346 0.628234 Yb\n0.376069 0.376069 0.875737 Yb\n0.221731 0.221731 0.207780 C\n0.516646 0.516646 0.934773 C\n0.828841 0.232809 0.223557 C\n0.949420 0.507303 0.510740 C\n0.232809 0.828841 0.223557 C\n0.785764 0.785764 0.145455 C\n0.521055 0.521055 0.521461 C\n0.228123 0.228123 0.831969 C\n0.782055 0.137084 0.788675 C\n0.137084 0.782055 0.788675 C\n0.507303 0.949420 0.510740 C\n0.791896 0.791896 0.787953 C\n0.147047 0.365014 0.133100 O\n0.365014 0.147047 0.133100 O\n0.154725 0.154725 0.352135 O\n0.845288 0.154754 0.146344 O\n0.154754 0.845288 0.146344 O\n0.840173 0.371790 0.155038 O\n0.371790 0.840173 0.155038 O\n0.802130 0.174097 0.374046 O\n0.174097 0.802130 0.374046 O\n0.642949 0.860036 0.139608 O\n0.860036 0.642949 0.139608 O\n0.366301 0.366301 0.523979 O\n0.155537 0.155537 0.836634 O\n0.853559 0.853559 0.156839 O\n0.597203 0.597203 0.390680 O\n0.375719 0.157583 0.831031 O\n0.157583 0.375719 0.831031 O\n0.374462 0.592253 0.590581 O\n0.592253 0.374462 0.590581 O\n0.850777 0.141876 0.644283 O\n0.141876 0.850777 0.644283 O\n0.523800 0.000157 0.365807 O\n0.000157 0.523800 0.365807 O\n0.140473 0.637412 0.854275 O\n0.637412 0.140473 0.854275 O\n0.909174 0.386472 0.608449 O\n0.386472 0.909174 0.608449 O\n0.932199 0.611046 0.561119 O\n0.611046 0.932199 0.561119 O\n0.126073 0.855589 0.866820 O\n0.855589 0.126073 0.866820 O\n0.580960 0.366480 0.957505 O\n0.366480 0.580960 0.957505 O\n0.599877 0.599877 0.886681 O\n0.861305 0.861305 0.646282 O\n0.644996 0.866174 0.854532 O\n0.866174 0.644996 0.854532 O\n",
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"C",
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"density": 3.7826593382082034,
"density_atomic": 0.0827196717791241,
"volume": 785.786483456575,
"volume_molar": 7.280179708739856,
"formula_full": "Na7 Li4 Yb5 C12 O37",
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"updated_at": "2021-11-28T01:35:34.922000Z",
"spacegroup": 8
},
{
"id": "mp-1232291",
"created_at": "2022-09-04T14:46:18.576170Z",
"structure_string": "Pm8 Mg4 Se16\n1.0\n7.541979 0.000000 0.000000\n0.000000 8.495482 0.000000\n0.000000 0.000000 12.263990\nPm Mg Se\n8 4 16\ndirect\n0.750000 0.042210 0.318400 Pm\n0.250000 0.957790 0.681600 Pm\n0.250000 0.457790 0.818400 Pm\n0.750000 0.542210 0.181600 Pm\n0.250000 0.079422 0.031312 Pm\n0.750000 0.920578 0.968688 Pm\n0.750000 0.420578 0.531312 Pm\n0.250000 0.579422 0.468688 Pm\n0.250000 0.190228 0.415055 Mg\n0.750000 0.809772 0.584945 Mg\n0.750000 0.309772 0.915055 Mg\n0.250000 0.690228 0.084945 Mg\n0.493805 0.137559 0.845061 Se\n0.506195 0.862441 0.154939 Se\n0.506195 0.362441 0.345061 Se\n0.493805 0.637559 0.654939 Se\n0.006195 0.637559 0.654939 Se\n0.993805 0.362441 0.345061 Se\n0.993805 0.862441 0.154939 Se\n0.006195 0.137559 0.845061 Se\n0.250000 0.905110 0.442090 Se\n0.750000 0.094890 0.557910 Se\n0.750000 0.594890 0.942090 Se\n0.250000 0.405110 0.057910 Se\n0.750000 0.214082 0.112034 Se\n0.250000 0.785918 0.887966 Se\n0.250000 0.285918 0.612034 Se\n0.750000 0.714082 0.387966 Se\n",
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],
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"formula_full": "Pm8 Mg4 Se16",
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},
{
"id": "mp-775731",
"created_at": "2022-09-04T14:46:27.625839Z",
"structure_string": "Li36 Ni8 O32\n1.0\n9.138224 0.000000 0.000000\n0.000000 9.139472 0.000000\n0.000000 0.000000 9.408974\nLi Ni O\n36 8 32\ndirect\n0.863994 0.366757 0.644560 Li\n0.363994 0.133243 0.644560 Li\n0.164364 0.888409 0.633477 Li\n0.664364 0.611591 0.633477 Li\n0.642333 0.153904 0.633446 Li\n0.142333 0.346096 0.633446 Li\n0.581171 0.878659 0.588488 Li\n0.081171 0.621341 0.588488 Li\n0.081171 0.121341 0.411512 Li\n0.581171 0.378659 0.411512 Li\n0.142333 0.846096 0.366554 Li\n0.642333 0.653904 0.366554 Li\n0.164364 0.388409 0.366523 Li\n0.664364 0.111591 0.366523 Li\n0.863994 0.866757 0.355440 Li\n0.363994 0.633243 0.355440 Li\n0.640152 0.383094 0.138029 Li\n0.140152 0.116906 0.138029 Li\n0.347674 0.888760 0.142085 Li\n0.847674 0.611240 0.142085 Li\n0.371684 0.347542 0.130487 Li\n0.871684 0.152458 0.130487 Li\n0.102709 0.380835 0.102064 Li\n0.602709 0.119165 0.102064 Li\n0.895491 0.885115 0.089318 Li\n0.395491 0.614885 0.089318 Li\n0.895491 0.385115 0.910682 Li\n0.395491 0.114885 0.910682 Li\n0.602709 0.619165 0.897936 Li\n0.102709 0.880835 0.897936 Li\n0.371684 0.847542 0.869513 Li\n0.871684 0.652458 0.869513 Li\n0.347674 0.388760 0.857915 Li\n0.847674 0.111240 0.857915 Li\n0.640152 0.883094 0.861971 Li\n0.140152 0.616906 0.861971 Li\n0.877629 0.870718 0.628135 Ni\n0.377629 0.629282 0.628135 Ni\n0.877629 0.370718 0.371865 Ni\n0.377629 0.129282 0.371865 Ni\n0.622202 0.850288 0.130169 Ni\n0.122202 0.649712 0.130169 Ni\n0.622202 0.350288 0.869831 Ni\n0.122202 0.149712 0.869831 Ni\n0.504381 0.734913 0.744605 O\n0.004381 0.765087 0.744605 O\n0.746643 0.983963 0.722009 O\n0.246643 0.516037 0.722009 O\n0.006891 0.941244 0.498092 O\n0.506891 0.558756 0.498092 O\n0.751587 0.772122 0.511724 O\n0.251587 0.727878 0.511724 O\n0.751587 0.272122 0.488276 O\n0.251587 0.227878 0.488276 O\n0.006891 0.441244 0.501908 O\n0.506891 0.058756 0.501908 O\n0.746643 0.483963 0.277991 O\n0.246643 0.016037 0.277991 O\n0.504381 0.234913 0.255395 O\n0.004381 0.265087 0.255395 O\n0.996498 0.759982 0.229399 O\n0.496498 0.740018 0.229399 O\n0.746862 0.988438 0.214238 O\n0.246862 0.511562 0.214238 O\n0.501778 0.960405 0.005296 O\n0.001778 0.539595 0.005296 O\n0.740572 0.749835 0.003051 O\n0.240572 0.750165 0.003051 O\n0.740572 0.249835 0.996949 O\n0.240572 0.250165 0.996949 O\n0.501778 0.460405 0.994704 O\n0.001778 0.039595 0.994704 O\n0.246862 0.011562 0.785762 O\n0.746862 0.488438 0.785762 O\n0.996498 0.259982 0.770601 O\n0.496498 0.240018 0.770601 O\n",
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"spacegroup": 29
},
{
"id": "mp-770556",
"created_at": "2022-09-04T14:46:21.763563Z",
"structure_string": "Li36 Mn12 O36\n1.0\n4.812857 -8.336113 0.000000\n4.812857 8.336113 0.000000\n0.000000 0.000000 9.793924\nLi Mn O\n36 12 36\ndirect\n0.417257 0.195061 0.173144 Li\n0.479813 0.249850 0.673027 Li\n0.426633 0.855329 0.673003 Li\n0.518916 0.085300 0.830212 Li\n0.433617 0.914700 0.169788 Li\n0.571304 0.144671 0.326997 Li\n0.520187 0.770036 0.326973 Li\n0.804939 0.222197 0.173144 Li\n0.428696 0.573367 0.673003 Li\n0.481084 0.566383 0.169788 Li\n0.582743 0.777803 0.826856 Li\n0.750150 0.229964 0.673027 Li\n0.897284 0.146172 0.829614 Li\n0.566383 0.481084 0.830212 Li\n0.814821 0.916816 0.672931 Li\n0.898005 0.083184 0.327069 Li\n0.573367 0.428696 0.326997 Li\n0.751112 0.853828 0.170386 Li\n0.916816 0.814821 0.327069 Li\n0.102716 0.248888 0.170386 Li\n0.777803 0.582743 0.173144 Li\n0.853828 0.751112 0.829614 Li\n0.101995 0.185179 0.672931 Li\n0.770036 0.520187 0.673027 Li\n0.914700 0.433617 0.830212 Li\n0.083184 0.898005 0.672931 Li\n0.185179 0.101995 0.327069 Li\n0.248888 0.102716 0.829614 Li\n0.855329 0.426633 0.326997 Li\n0.146172 0.897284 0.170386 Li\n0.085300 0.518916 0.169788 Li\n0.229964 0.750150 0.326973 Li\n0.144671 0.571304 0.673003 Li\n0.222197 0.804939 0.826856 Li\n0.195061 0.417257 0.826856 Li\n0.249850 0.479813 0.326973 Li\n0.334004 0.000000 0.500000 Mn\n0.333333 0.666667 0.999915 Mn\n0.665518 0.000000 0.000000 Mn\n0.334482 0.334482 0.000000 Mn\n0.330630 0.330630 0.500000 Mn\n0.669370 0.000000 0.500000 Mn\n0.665996 0.665996 0.500000 Mn\n0.666667 0.333333 0.000085 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.665518 0.000000 Mn\n0.000000 0.669370 0.500000 Mn\n0.000000 0.334004 0.500000 Mn\n0.411546 0.221804 0.379157 O\n0.473656 0.253786 0.880199 O\n0.528447 0.081244 0.620380 O\n0.579401 0.140759 0.120145 O\n0.447203 0.918756 0.379620 O\n0.438641 0.859241 0.879855 O\n0.420599 0.561359 0.879855 O\n0.526344 0.780131 0.119801 O\n0.746214 0.219869 0.880199 O\n0.778196 0.189742 0.379157 O\n0.588454 0.810258 0.620843 O\n0.471553 0.552797 0.379620 O\n0.552797 0.471553 0.620380 O\n0.747825 0.865515 0.379804 O\n0.807072 0.918272 0.880182 O\n0.882310 0.134485 0.620196 O\n0.561359 0.420599 0.120145 O\n0.888800 0.081728 0.119818 O\n0.810258 0.588454 0.379157 O\n0.117690 0.252175 0.379804 O\n0.780131 0.526344 0.880199 O\n0.865515 0.747825 0.620196 O\n0.918272 0.807072 0.119818 O\n0.111200 0.192928 0.880182 O\n0.192928 0.111200 0.119818 O\n0.081728 0.888800 0.880182 O\n0.859241 0.438641 0.120145 O\n0.918756 0.447203 0.620380 O\n0.134485 0.882310 0.379804 O\n0.252175 0.117690 0.620196 O\n0.189742 0.778196 0.620843 O\n0.219869 0.746214 0.119801 O\n0.081244 0.528447 0.379620 O\n0.140759 0.579401 0.879855 O\n0.221804 0.411546 0.620843 O\n0.253786 0.473656 0.119801 O\n",
"nsites": 84,
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"formula_full": "Li36 Mn12 O36",
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},
{
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