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{
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"structure_string": "K2 Y2 Mg12\n1.0\n5.398707 0.000000 0.000000\n0.000000 6.969595 0.000000\n0.000000 0.000000 11.758847\nK Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.149609 K\n0.500000 0.000000 0.649609 K\n0.000000 0.500000 0.346833 Y\n0.000000 0.000000 0.846833 Y\n0.000000 0.234696 0.085674 Mg\n0.000000 0.765304 0.085674 Mg\n0.000000 0.500000 0.844053 Mg\n0.500000 0.242591 0.910852 Mg\n0.500000 0.757409 0.910852 Mg\n0.500000 0.500000 0.666451 Mg\n0.000000 0.734696 0.585674 Mg\n0.000000 0.265304 0.585674 Mg\n0.000000 0.000000 0.344053 Mg\n0.500000 0.742591 0.410852 Mg\n0.500000 0.257409 0.410852 Mg\n0.500000 0.000000 0.166451 Mg\n",
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{
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{
"id": "mp-1277669",
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"structure_string": "Li8 Ti2 Co6 O16\n1.0\n-0.002480 -3.080643 5.040233\n1.698828 -2.581646 -5.041821\n8.643964 2.583638 5.037739\nLi Ti Co O\n8 2 6 16\ndirect\n0.249253 0.749339 0.250635 Li\n0.750749 0.250662 0.749364 Li\n0.750127 0.250835 0.248956 Li\n0.249874 0.749165 0.751045 Li\n0.749037 0.749322 0.749672 Li\n0.250965 0.250678 0.250327 Li\n0.250164 0.251156 0.748635 Li\n0.749838 0.748843 0.251365 Li\n0.499992 0.499999 0.500004 Ti\n0.999990 0.999999 0.000001 Ti\n0.999999 0.999999 0.500000 Co\n0.500001 0.499999 0.999999 Co\n0.999999 0.500000 0.000000 Co\n0.500001 0.000000 0.499999 Co\n0.000000 0.499999 0.499999 Co\n0.500002 0.000002 0.999999 Co\n0.361331 0.638390 0.888509 O\n0.867322 0.111611 0.391830 O\n0.132678 0.888386 0.608168 O\n0.638670 0.361608 0.111491 O\n0.877861 0.122329 0.883698 O\n0.385116 0.630097 0.383614 O\n0.614885 0.369899 0.616385 O\n0.122143 0.877674 0.116305 O\n0.857288 0.622016 0.384221 O\n0.358267 0.116843 0.884104 O\n0.380211 0.141490 0.383561 O\n0.883215 0.642152 0.883178 O\n0.641729 0.883155 0.115897 O\n0.142715 0.377987 0.615777 O\n0.116790 0.357849 0.116822 O\n0.619797 0.858514 0.616438 O\n",
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"formula_full": "Li8 Ti2 Co6 O16",
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"spacegroup": 15
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{
"id": "mp-1188689",
"created_at": "2022-09-04T14:40:10.031284Z",
"structure_string": "Nd2 Y6 S12\n1.0\n3.999550 0.000000 0.000000\n0.000000 11.126538 0.000000\n0.000000 3.671033 10.735787\nNd Y S\n2 6 12\ndirect\n0.750000 0.548374 0.806623 Nd\n0.250000 0.451626 0.193377 Nd\n0.750000 0.180421 0.998799 Y\n0.250000 0.819579 0.001201 Y\n0.750000 0.939830 0.666972 Y\n0.250000 0.060170 0.333028 Y\n0.750000 0.660809 0.414147 Y\n0.250000 0.339191 0.585853 Y\n0.750000 0.978362 0.888041 S\n0.250000 0.021638 0.111959 S\n0.750000 0.306153 0.748926 S\n0.250000 0.693847 0.251074 S\n0.750000 0.894714 0.440527 S\n0.250000 0.105286 0.559473 S\n0.750000 0.418880 0.403964 S\n0.250000 0.581120 0.596036 S\n0.750000 0.236215 0.228153 S\n0.250000 0.763785 0.771847 S\n0.750000 0.616307 0.036791 S\n0.250000 0.383693 0.963209 S\n",
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},
{
"id": "mp-561472",
"created_at": "2022-09-04T14:40:09.333098Z",
"structure_string": "Hg8 P4 O12 F4\n1.0\n-4.426042 4.808257 6.226859\n4.426042 -4.808257 6.226859\n4.426042 4.808257 -6.226859\nHg P O F\n8 4 12 4\ndirect\n0.306471 0.880680 0.982301 Hg\n0.693529 0.675831 0.574210 Hg\n0.306471 0.324169 0.425790 Hg\n0.898379 0.380680 0.074210 Hg\n0.898379 0.824169 0.517699 Hg\n0.101621 0.175831 0.482301 Hg\n0.101621 0.619320 0.925790 Hg\n0.693529 0.119320 0.017699 Hg\n0.692904 0.241587 0.451317 P\n0.209729 0.258413 0.951317 P\n0.307096 0.758413 0.548683 P\n0.790271 0.741587 0.048683 P\n0.601340 0.092093 0.218092 O\n0.110027 0.668780 0.441246 O\n0.601340 0.383248 0.509248 O\n0.398660 0.616752 0.490752 O\n0.772466 0.831220 0.941246 O\n0.227534 0.168780 0.058754 O\n0.398660 0.907907 0.781908 O\n0.126000 0.407907 0.009248 O\n0.874000 0.592093 0.990752 O\n0.874000 0.883248 0.281908 O\n0.126000 0.116752 0.718092 O\n0.889973 0.331220 0.558754 O\n0.596688 0.629940 0.966748 F\n0.336808 0.870060 0.466748 F\n0.403312 0.370060 0.033252 F\n0.663192 0.129940 0.533252 F\n",
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"elements": [
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"formula_full": "Hg8 P4 O12 F4",
"formula_reduced": "Hg2PO3F",
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"energy": -144.05672966,
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{
"id": "mp-1038012",
"created_at": "2022-09-04T14:40:19.107501Z",
"structure_string": "Sr1 Ca1 Mg30 O32\n1.0\n8.624749 0.000000 0.000000\n0.000000 8.624749 0.000000\n0.000000 0.000000 8.705281\nSr Ca Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.257392 0.247914 Mg\n0.000000 0.257392 0.752086 Mg\n0.000000 0.742608 0.247914 Mg\n0.000000 0.742608 0.752086 Mg\n0.500000 0.250564 0.249881 Mg\n0.500000 0.250564 0.750119 Mg\n0.500000 0.749436 0.249881 Mg\n0.500000 0.749436 0.750119 Mg\n0.257392 0.000000 0.247914 Mg\n0.257392 0.000000 0.752086 Mg\n0.250564 0.500000 0.249881 Mg\n0.250564 0.500000 0.750119 Mg\n0.742608 0.000000 0.247914 Mg\n0.742608 0.000000 0.752086 Mg\n0.749436 0.500000 0.249881 Mg\n0.749436 0.500000 0.750119 Mg\n0.253179 0.253179 0.000000 Mg\n0.255095 0.255095 0.500000 Mg\n0.253179 0.746821 0.000000 Mg\n0.255095 0.744905 0.500000 Mg\n0.746821 0.253179 0.000000 Mg\n0.744905 0.255095 0.500000 Mg\n0.746821 0.746821 0.000000 Mg\n0.744905 0.744905 0.500000 Mg\n0.264259 0.000000 0.000000 O\n0.270980 0.000000 0.500000 O\n0.252780 0.500000 0.000000 O\n0.254013 0.500000 0.500000 O\n0.735742 0.000000 0.000000 O\n0.729020 0.000000 0.500000 O\n0.747220 0.500000 0.000000 O\n0.745987 0.500000 0.500000 O\n0.249723 0.249723 0.250184 O\n0.249723 0.249723 0.749816 O\n0.249723 0.750277 0.250184 O\n0.249723 0.750277 0.749816 O\n0.750277 0.249723 0.250184 O\n0.750277 0.249723 0.749816 O\n0.750277 0.750277 0.250184 O\n0.750277 0.750277 0.749816 O\n0.000000 0.000000 0.242657 O\n0.000000 0.000000 0.757343 O\n0.000000 0.500000 0.248288 O\n0.000000 0.500000 0.751712 O\n0.500000 0.000000 0.248288 O\n0.500000 0.000000 0.751712 O\n0.500000 0.500000 0.249593 O\n0.500000 0.500000 0.750407 O\n0.000000 0.264259 0.000000 O\n0.000000 0.270980 0.500000 O\n0.000000 0.735742 0.000000 O\n0.000000 0.729020 0.500000 O\n0.500000 0.252780 0.000000 O\n0.500000 0.254013 0.500000 O\n0.500000 0.747220 0.000000 O\n0.500000 0.745987 0.500000 O\n",
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{
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"structure_string": "B12 H12 O24\n1.0\n6.466268 0.000000 0.000000\n0.000000 8.122985 0.000000\n0.000000 0.000000 9.816776\nB H O\n12 12 24\ndirect\n0.750000 0.999899 0.673815 B\n0.750000 0.500101 0.173815 B\n0.250000 0.000101 0.326185 B\n0.250000 0.499899 0.826185 B\n0.750000 0.998617 0.917865 B\n0.750000 0.501383 0.417865 B\n0.250000 0.001383 0.082135 B\n0.250000 0.498617 0.582135 B\n0.750000 0.744291 0.794642 B\n0.750000 0.755709 0.294642 B\n0.250000 0.255709 0.205358 B\n0.250000 0.244291 0.705358 B\n0.750000 0.024100 0.470257 H\n0.750000 0.475900 0.970257 H\n0.250000 0.975900 0.529743 H\n0.250000 0.524100 0.029743 H\n0.750000 0.198304 0.040019 H\n0.750000 0.301696 0.540019 H\n0.250000 0.801696 0.959981 H\n0.250000 0.698304 0.459981 H\n0.750000 0.523339 0.707120 H\n0.750000 0.976661 0.207120 H\n0.250000 0.476661 0.292880 H\n0.250000 0.023339 0.792880 H\n0.750000 0.089117 0.555632 O\n0.750000 0.410883 0.055632 O\n0.250000 0.910883 0.444368 O\n0.250000 0.589117 0.944368 O\n0.750000 0.086449 0.796150 O\n0.750000 0.413551 0.296150 O\n0.250000 0.913551 0.203850 O\n0.250000 0.586449 0.703850 O\n0.750000 0.075563 0.041897 O\n0.750000 0.424437 0.541897 O\n0.250000 0.924437 0.958103 O\n0.250000 0.575563 0.458103 O\n0.750000 0.830034 0.672790 O\n0.750000 0.669966 0.172790 O\n0.250000 0.169966 0.327210 O\n0.250000 0.330034 0.827210 O\n0.750000 0.828894 0.916291 O\n0.750000 0.671106 0.416291 O\n0.250000 0.171106 0.083709 O\n0.250000 0.328894 0.583709 O\n0.750000 0.575616 0.798602 O\n0.750000 0.924384 0.298602 O\n0.250000 0.424384 0.201398 O\n0.250000 0.075616 0.701398 O\n",
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{
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{
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"structure_string": "Li4 Zn2 Cl8\n1.0\n0.000000 5.214697 5.214697\n5.214697 0.000000 5.214697\n5.214697 5.214697 0.000000\nLi Zn Cl\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.365412 0.878196 0.878196 Cl\n0.371804 0.371804 0.371804 Cl\n0.878196 0.878196 0.878196 Cl\n0.884588 0.371804 0.371804 Cl\n0.371804 0.884588 0.371804 Cl\n0.371804 0.371804 0.884588 Cl\n0.878196 0.365412 0.878196 Cl\n0.878196 0.878196 0.365412 Cl\n",
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{
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{
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{
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}
]
}