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{
"id": "mp-756011",
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"structure_string": "Fe10 O16 F4\n1.0\n4.660420 0.000000 0.000000\n0.000000 5.548881 0.000000\n0.000000 2.638439 12.663575\nFe O F\n10 16 4\ndirect\n0.002356 0.159585 0.402478 Fe\n0.972802 0.755103 0.993766 Fe\n0.977068 0.965044 0.196004 Fe\n0.014116 0.561774 0.795552 Fe\n0.027823 0.358495 0.598410 Fe\n0.472802 0.244897 0.006234 Fe\n0.502356 0.840415 0.597522 Fe\n0.514116 0.438226 0.204448 Fe\n0.477068 0.034956 0.803996 Fe\n0.527823 0.641505 0.401590 Fe\n0.297041 0.198749 0.145146 O\n0.319311 0.597737 0.530761 O\n0.310412 0.795152 0.732867 O\n0.319089 0.397827 0.340788 O\n0.292032 0.994996 0.941763 O\n0.183294 0.496670 0.935976 O\n0.196583 0.295116 0.737669 O\n0.199418 0.093860 0.542030 O\n0.792032 0.005004 0.058237 O\n0.819089 0.602173 0.659212 O\n0.810412 0.204848 0.267133 O\n0.819311 0.402263 0.469239 O\n0.797041 0.801251 0.854854 O\n0.696583 0.704884 0.262331 O\n0.699418 0.906140 0.457970 O\n0.683294 0.503330 0.064024 O\n0.198601 0.891812 0.338496 F\n0.190056 0.695275 0.140082 F\n0.690056 0.304725 0.859918 F\n0.698601 0.108188 0.661504 F\n",
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{
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"structure_string": "Mg4 Mn12 Cu8 O32\n1.0\n8.455198 0.000000 0.000000\n0.000000 8.455198 0.000000\n0.000000 0.000000 8.455198\nMg Mn Cu O\n4 12 8 32\ndirect\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.875000 0.375000 0.125000 Mg\n0.625000 0.625000 0.625000 Mg\n0.871393 0.125000 0.378607 Mn\n0.375000 0.621393 0.371393 Mn\n0.875000 0.878607 0.628607 Mn\n0.371393 0.375000 0.621393 Mn\n0.121393 0.128607 0.625000 Mn\n0.128607 0.625000 0.121393 Mn\n0.621393 0.371393 0.375000 Mn\n0.628607 0.875000 0.878607 Mn\n0.125000 0.378607 0.871393 Mn\n0.625000 0.121393 0.128607 Mn\n0.378607 0.871393 0.125000 Mn\n0.878607 0.628607 0.875000 Mn\n0.993184 0.506816 0.493184 Cu\n0.743184 0.256816 0.756816 Cu\n0.256816 0.756816 0.743184 Cu\n0.006816 0.006816 0.006816 Cu\n0.506816 0.493184 0.993184 Cu\n0.756816 0.743184 0.256816 Cu\n0.493184 0.993184 0.506816 Cu\n0.243184 0.243184 0.243184 Cu\n0.109899 0.896813 0.621856 O\n0.603187 0.378144 0.609899 O\n0.146813 0.859899 0.128144 O\n0.896813 0.621856 0.109899 O\n0.859899 0.128144 0.146813 O\n0.103187 0.121856 0.390101 O\n0.871856 0.646813 0.640101 O\n0.121856 0.390101 0.103187 O\n0.133368 0.366632 0.633368 O\n0.646813 0.640101 0.871856 O\n0.383368 0.383368 0.383368 O\n0.883368 0.116632 0.616632 O\n0.366632 0.633368 0.133368 O\n0.378144 0.609899 0.603187 O\n0.890101 0.396813 0.878144 O\n0.621856 0.109899 0.896813 O\n0.640101 0.871856 0.646813 O\n0.616632 0.883368 0.116632 O\n0.116632 0.616632 0.883368 O\n0.853187 0.359899 0.371856 O\n0.609899 0.603187 0.378144 O\n0.878144 0.890101 0.396813 O\n0.633368 0.133368 0.366632 O\n0.866632 0.866632 0.866632 O\n0.140101 0.628144 0.353187 O\n0.396813 0.878144 0.890101 O\n0.359899 0.371856 0.853187 O\n0.371856 0.853187 0.359899 O\n0.628144 0.353187 0.140101 O\n0.128144 0.146813 0.859899 O\n0.353187 0.140101 0.628144 O\n0.390101 0.103187 0.121856 O\n",
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{
"id": "mp-758596",
"created_at": "2022-09-04T14:46:09.589580Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.732473 0.000035 -0.000033\n0.000035 5.732419 0.000000\n-0.000046 0.000000 8.063755\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.220772 0.999998 Li\n0.000001 0.779225 0.499996 Li\n0.220782 0.000002 0.250002 Li\n0.779220 0.000003 0.750001 Li\n0.500049 0.774520 0.500055 Fe\n0.774543 0.500057 0.749957 Fe\n0.225429 0.499948 0.249950 Fe\n0.499950 0.225448 0.000050 Fe\n0.256432 0.256426 0.625002 Si\n0.256462 0.743550 0.875000 Si\n0.743546 0.256451 0.374999 Si\n0.743560 0.743571 0.124999 Si\n0.982542 0.258389 0.260479 O\n0.982526 0.741631 0.239541 O\n0.258397 0.982550 0.989516 O\n0.258370 0.017475 0.510454 O\n0.741614 0.017458 0.489516 O\n0.741624 0.982530 0.010455 O\n0.017483 0.258367 0.739547 O\n0.017464 0.741621 0.760486 O\n0.259348 0.494862 0.501268 O\n0.259306 0.505156 0.998668 O\n0.505157 0.259309 0.251327 O\n0.505129 0.740647 0.248725 O\n0.494868 0.259355 0.748735 O\n0.494849 0.740701 0.751338 O\n0.740703 0.494842 0.498663 O\n0.740645 0.505132 0.001270 O\n",
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"volume": 264.9825461664162,
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"formula_full": "Li4 Fe4 Si4 O16",
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"spacegroup": 95
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{
"id": "mp-759056",
"created_at": "2022-09-04T14:46:09.599376Z",
"structure_string": "Li8 Ti4 Mn6 O20\n1.0\n-6.626932 0.000000 0.000000\n-0.121643 -8.021328 0.000000\n3.194831 1.108613 7.351345\nLi Ti Mn O\n8 4 6 20\ndirect\n0.598500 0.208209 0.769072 Li\n0.308613 0.092794 0.403730 Li\n0.749939 0.257038 0.484938 Li\n0.250061 0.742962 0.515062 Li\n0.691387 0.907206 0.596270 Li\n0.401500 0.791791 0.230928 Li\n0.816822 0.573445 0.399285 Li\n0.183178 0.426555 0.600715 Li\n0.845301 0.945610 0.317868 Ti\n0.154699 0.054390 0.682132 Ti\n0.334410 0.433250 0.320228 Ti\n0.665590 0.566750 0.679772 Ti\n0.464286 0.151872 0.108219 Mn\n0.535714 0.848128 0.891781 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.960302 0.644555 0.112327 Mn\n0.039698 0.355445 0.887673 Mn\n0.286885 0.951008 0.937167 O\n0.409667 0.988219 0.652365 O\n0.590333 0.011781 0.347635 O\n0.900240 0.133250 0.766170 O\n0.025980 0.145815 0.461552 O\n0.713115 0.048992 0.062833 O\n0.410869 0.628248 0.763490 O\n0.211104 0.220359 0.165362 O\n0.527233 0.651907 0.457676 O\n0.788896 0.779641 0.834638 O\n0.704633 0.722384 0.163783 O\n0.974020 0.854185 0.538448 O\n0.295367 0.277616 0.836217 O\n0.099760 0.866750 0.233830 O\n0.782519 0.445517 0.926787 O\n0.472767 0.348093 0.542324 O\n0.589131 0.371752 0.236510 O\n0.902839 0.473825 0.643613 O\n0.097161 0.526175 0.356387 O\n0.217481 0.554483 0.073213 O\n",
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"formula_full": "Li8 Ti4 Mn6 O20",
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{
"id": "mp-1034112",
"created_at": "2022-09-04T14:46:09.601467Z",
"structure_string": "Mg14 Ti1 C1 O16\n1.0\n8.475109 0.000000 0.000000\n0.000000 8.765218 0.000000\n0.000000 0.000000 4.234838\nMg Ti C O\n14 1 1 16\ndirect\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.263534 0.500000 Mg\n0.000000 0.736466 0.500000 Mg\n0.500000 0.252674 0.500000 Mg\n0.500000 0.747326 0.500000 Mg\n0.252275 -0.000000 0.500000 Mg\n0.245019 0.500000 0.500000 Mg\n0.747725 -0.000000 0.500000 Mg\n0.754981 0.500000 0.500000 Mg\n0.247903 0.257977 -0.000000 Mg\n0.247903 0.742023 0.000000 Mg\n0.752097 0.257977 -0.000000 Mg\n0.752097 0.742023 0.000000 Mg\n0.000000 -0.000000 -0.000000 Ti\n0.000000 0.500000 -0.000000 C\n0.250099 -0.000000 -0.000000 O\n0.259149 0.500000 0.000000 O\n0.749901 -0.000000 0.000000 O\n0.740851 0.500000 -0.000000 O\n0.247520 0.250665 0.500000 O\n0.247520 0.749335 0.500000 O\n0.752480 0.250665 0.500000 O\n0.752480 0.749335 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.216994 -0.000000 O\n0.000000 0.783006 -0.000000 O\n0.500000 0.247650 0.000000 O\n0.500000 0.752350 -0.000000 O\n",
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{
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"structure_string": "Ta2 Cr6 Cu4 S16\n1.0\n5.968398 0.000000 0.000000\n0.000000 6.855674 0.000000\n0.000000 6.677813 12.258204\nTa Cr Cu S\n2 6 4 16\ndirect\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.996080 0.753009 0.995756 Cr\n0.996080 0.246991 0.504244 Cr\n0.003920 0.246991 0.004244 Cr\n0.003920 0.753009 0.495756 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.352510 0.000000 0.750000 Cu\n0.647490 0.000000 0.250000 Cu\n0.029426 0.500000 0.250000 Cu\n0.970574 0.500000 0.750000 Cu\n0.840077 0.386557 0.116254 S\n0.840077 0.613443 0.383746 S\n0.169821 0.104740 0.888481 S\n0.169821 0.895260 0.611519 S\n0.159923 0.613443 0.883746 S\n0.159923 0.386557 0.616254 S\n0.830179 0.895260 0.111519 S\n0.830179 0.104740 0.388481 S\n0.660431 0.868921 0.885729 S\n0.660431 0.131079 0.614271 S\n0.339569 0.131079 0.114271 S\n0.339569 0.868921 0.385729 S\n0.322842 0.645195 0.111245 S\n0.322842 0.354805 0.388755 S\n0.677158 0.354805 0.888755 S\n0.677158 0.645195 0.611245 S\n",
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{
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"structure_string": "Ca4 Sn2 S8\n1.0\n3.538232 -6.971839 0.000000\n3.538232 6.971839 0.000000\n0.000000 0.000000 7.081812\nCa Sn S\n4 2 8\ndirect\n0.807601 0.512846 0.518815 Ca\n0.487154 0.192399 0.981185 Ca\n0.512846 0.807601 0.481185 Ca\n0.192399 0.487154 0.018815 Ca\n0.214806 0.214806 0.500000 Sn\n0.785194 0.785194 0.000000 Sn\n0.925743 0.074257 0.750000 S\n0.074257 0.925743 0.250000 S\n0.529249 0.470751 0.250000 S\n0.470751 0.529249 0.750000 S\n0.090334 0.434588 0.397039 S\n0.565412 0.909666 0.102961 S\n0.434588 0.090334 0.602961 S\n0.909666 0.565412 0.897039 S\n",
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{
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"structure_string": "K8 Ti4 O12 F16\n1.0\n3.338317 8.730308 0.000000\n-3.338317 8.730308 0.000000\n0.000000 5.480084 11.125331\nK Ti O F\n8 4 12 16\ndirect\n0.423355 0.958891 0.663100 K\n0.041109 0.576645 0.836900 K\n0.576645 0.041109 0.336900 K\n0.958891 0.423355 0.163100 K\n0.678126 0.191955 0.636232 K\n0.808045 0.321874 0.863768 K\n0.321874 0.808045 0.363768 K\n0.191955 0.678126 0.136232 K\n0.340124 0.999884 0.966171 Ti\n0.000116 0.659876 0.533829 Ti\n0.659876 0.000116 0.033829 Ti\n0.999884 0.340124 0.466171 Ti\n0.238999 0.922253 0.916148 O\n0.077747 0.761001 0.583852 O\n0.761001 0.077747 0.083852 O\n0.922253 0.238999 0.416148 O\n0.471242 0.743781 0.922977 O\n0.256219 0.528758 0.577023 O\n0.528758 0.256219 0.077023 O\n0.743781 0.471242 0.422977 O\n0.386024 0.666067 0.695943 O\n0.333933 0.613976 0.804057 O\n0.613976 0.333933 0.304057 O\n0.666067 0.386024 0.195943 O\n0.729223 0.077132 0.865395 F\n0.922868 0.270777 0.634605 F\n0.270777 0.922868 0.134605 F\n0.077132 0.729223 0.365395 F\n0.651486 0.810621 0.984089 F\n0.189379 0.348514 0.515911 F\n0.348514 0.189379 0.015911 F\n0.810621 0.651486 0.484089 F\n0.398783 0.123169 0.807608 F\n0.876831 0.601217 0.692392 F\n0.601217 0.876831 0.192392 F\n0.123169 0.398783 0.307608 F\n0.720616 0.965577 0.527184 F\n0.034423 0.279384 0.972816 F\n0.279384 0.034423 0.472816 F\n0.965577 0.720616 0.027184 F\n",
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"structure_string": "Li8 Fe8 B16 O40\n1.0\n10.836024 0.000000 0.000000\n0.000000 5.483918 0.000000\n0.000000 2.209500 11.818919\nLi Fe B O\n8 8 16 40\ndirect\n0.625121 0.367532 0.061359 Li\n0.874879 0.867532 0.061359 Li\n0.112213 0.118743 0.439146 Li\n0.387787 0.618743 0.439146 Li\n0.612213 0.381257 0.560854 Li\n0.887787 0.881257 0.560854 Li\n0.125121 0.132468 0.938641 Li\n0.374879 0.632468 0.938641 Li\n0.376774 0.270651 0.238199 Fe\n0.874688 0.249405 0.258801 Fe\n0.123226 0.770651 0.238199 Fe\n0.625312 0.749405 0.258801 Fe\n0.374688 0.250595 0.741199 Fe\n0.876774 0.229349 0.761801 Fe\n0.125312 0.750595 0.741199 Fe\n0.623226 0.729349 0.761801 Fe\n0.369937 0.143681 0.003331 B\n0.130063 0.643681 0.003331 B\n0.119173 0.308957 0.165471 B\n0.380827 0.808957 0.165471 B\n0.627672 0.204690 0.336243 B\n0.872328 0.704690 0.336243 B\n0.388061 0.157222 0.507919 B\n0.888061 0.342778 0.492081 B\n0.111939 0.657222 0.507919 B\n0.611939 0.842778 0.492081 B\n0.127672 0.295310 0.663757 B\n0.372328 0.795310 0.663757 B\n0.619173 0.191043 0.834529 B\n0.880827 0.691043 0.834529 B\n0.869937 0.356319 0.996669 B\n0.630063 0.856319 0.996669 B\n0.396204 0.318906 0.067182 O\n0.111145 0.385963 0.048661 O\n0.821191 0.298699 0.102556 O\n0.103796 0.818906 0.067182 O\n0.388855 0.885963 0.048661 O\n0.678809 0.798699 0.102556 O\n0.044988 0.120095 0.219658 O\n0.554378 0.115128 0.257788 O\n0.198910 0.430945 0.226530 O\n0.455012 0.620095 0.219658 O\n0.705003 0.402864 0.298797 O\n0.945622 0.615128 0.257788 O\n0.301090 0.930945 0.226530 O\n0.794997 0.902864 0.298797 O\n0.356194 0.255419 0.399589 O\n0.627733 0.102314 0.452297 O\n0.927940 0.190060 0.421201 O\n0.143806 0.755419 0.399589 O\n0.872267 0.602314 0.452297 O\n0.572060 0.690060 0.421201 O\n0.427940 0.309940 0.578799 O\n0.127733 0.397686 0.547703 O\n0.856194 0.244581 0.600411 O\n0.072060 0.809940 0.578799 O\n0.372267 0.897686 0.547703 O\n0.643806 0.744581 0.600411 O\n0.205003 0.097136 0.701203 O\n0.698910 0.069055 0.773470 O\n0.054378 0.384872 0.742212 O\n0.294997 0.597136 0.701203 O\n0.544988 0.379905 0.780342 O\n0.801090 0.569055 0.773470 O\n0.445622 0.884872 0.742212 O\n0.955012 0.879905 0.780342 O\n0.321191 0.201301 0.897444 O\n0.611145 0.114037 0.951339 O\n0.896204 0.181094 0.932818 O\n0.178809 0.701301 0.897444 O\n0.888855 0.614037 0.951339 O\n0.603796 0.681094 0.932818 O\n",
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{
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"structure_string": "Mn12 O10 F14\n1.0\n4.656668 0.002228 0.035541\n0.002868 5.731449 -0.007765\n0.110207 -0.021605 15.661560\nMn O F\n12 10 14\ndirect\n0.058411 0.158233 0.413970 Mn\n0.006259 0.844175 0.243276 Mn\n0.002686 0.148149 0.077161 Mn\n0.001795 0.158494 0.742203 Mn\n0.024046 0.861259 0.579013 Mn\n0.036826 0.860468 0.908986 Mn\n0.508674 0.335714 0.930281 Mn\n0.496414 0.336523 0.587339 Mn\n0.494524 0.343799 0.251093 Mn\n0.509232 0.656170 0.092067 Mn\n0.488411 0.652797 0.424048 Mn\n0.497931 0.648420 0.752104 Mn\n0.231278 0.106823 0.300611 O\n0.217679 0.111474 0.636169 O\n0.223330 0.118492 0.970345 O\n0.215944 0.887613 0.133923 O\n0.235170 0.889598 0.472923 O\n0.225070 0.890972 0.799632 O\n0.295692 0.391354 0.480124 O\n0.720552 0.380258 0.033892 O\n0.707228 0.616781 0.198628 O\n0.707591 0.374316 0.694991 O\n0.237629 0.387980 0.146107 F\n0.250464 0.597051 0.311705 F\n0.251798 0.607464 0.644430 F\n0.268838 0.393393 0.822016 F\n0.276026 0.624879 0.983587 F\n0.744344 0.387781 0.364066 F\n0.752289 0.621268 0.534268 F\n0.743249 0.612545 0.866631 F\n0.764480 0.877019 0.357906 F\n0.750898 0.116884 0.184768 F\n0.773082 0.127002 0.517283 F\n0.764045 0.879812 0.012046 F\n0.761957 0.121815 0.850189 F\n0.756156 0.873225 0.682220 F\n",
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}