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{
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{
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"structure_string": "Mo4 P8 C28 S2 N2 Cl8\n1.0\n8.776726 0.000000 0.000000\n-2.021549 9.460524 0.000000\n-3.900591 -3.813563 17.546370\nMo P C S N Cl\n4 8 28 2 2 8\ndirect\n0.853049 0.870007 0.750211 Mo\n0.146951 0.129993 0.249789 Mo\n0.739791 0.626728 0.807870 Mo\n0.260209 0.373272 0.192130 Mo\n0.776148 0.050843 0.672454 P\n0.223852 0.949157 0.327546 P\n0.818210 0.718174 0.602092 P\n0.181790 0.281826 0.397908 P\n0.664645 0.830854 0.895917 P\n0.335355 0.169146 0.104083 P\n0.499068 0.429815 0.779365 P\n0.500932 0.570185 0.220635 P\n0.871322 0.141924 0.865938 C\n0.128678 0.858076 0.134062 C\n0.884303 0.266841 0.907297 C\n0.115697 0.733159 0.092703 C\n0.573309 0.025723 0.612934 C\n0.426691 0.974277 0.387066 C\n0.550230 0.000491 0.534938 C\n0.449770 0.999509 0.465062 C\n0.702637 0.992864 0.572386 C\n0.297363 0.007136 0.427614 C\n0.841872 0.547287 0.558534 C\n0.158128 0.452713 0.441466 C\n0.966075 0.541220 0.523078 C\n0.033925 0.458780 0.476922 C\n0.971490 0.679508 0.560439 C\n0.028510 0.320492 0.439561 C\n0.663332 0.840952 0.004085 C\n0.336668 0.159048 0.995915 C\n0.516124 0.785141 0.954512 C\n0.483876 0.214859 0.045488 C\n0.449327 0.823780 0.888483 C\n0.550673 0.176220 0.111517 C\n0.302690 0.361241 0.714720 C\n0.697310 0.638759 0.285280 C\n0.348871 0.341734 0.821343 C\n0.651129 0.658266 0.178657 C\n0.223594 0.380663 0.773887 C\n0.776406 0.619337 0.226113 C\n0.588853 0.723132 0.720228 S\n0.411147 0.276868 0.279772 S\n0.856981 0.021028 0.823712 N\n0.143019 0.978972 0.176288 N\n0.021515 0.758851 0.831384 Cl\n0.978485 0.241149 0.168616 Cl\n0.076634 0.999832 0.707701 Cl\n0.923366 0.000168 0.292299 Cl\n0.816587 0.433560 0.741364 Cl\n0.183413 0.566440 0.258636 Cl\n0.774898 0.579528 0.931273 Cl\n0.225102 0.420472 0.068727 Cl\n",
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],
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{
"id": "mp-6118",
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"structure_string": "Ca6 Cu6 P8 O32\n1.0\n4.967324 0.000000 0.000000\n0.000000 9.026390 0.000000\n0.000000 7.765845 14.744818\nCa Cu P O\n6 6 8 32\ndirect\n0.469719 0.199208 0.265328 Ca\n0.969719 0.800792 0.234672 Ca\n0.530281 0.800792 0.734672 Ca\n0.030281 0.199208 0.765328 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.469543 0.707981 0.120073 Cu\n0.969543 0.292019 0.379927 Cu\n0.530457 0.292019 0.879927 Cu\n0.030457 0.707981 0.620073 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.012522 0.537588 0.840104 P\n0.512522 0.462412 0.659896 P\n0.987478 0.462412 0.159896 P\n0.487478 0.537588 0.340104 P\n0.991227 0.063648 0.593653 P\n0.491227 0.936352 0.906347 P\n0.008773 0.936352 0.406347 P\n0.508773 0.063648 0.093653 P\n0.959044 0.679579 0.740099 O\n0.459044 0.320421 0.759901 O\n0.040956 0.320421 0.259901 O\n0.540956 0.679579 0.240099 O\n0.178822 0.534408 0.357137 O\n0.678822 0.465592 0.142863 O\n0.821178 0.465592 0.642863 O\n0.321178 0.534408 0.857137 O\n0.923015 0.363863 0.849999 O\n0.423015 0.636137 0.650001 O\n0.076985 0.636137 0.150001 O\n0.576985 0.363863 0.349999 O\n0.851415 0.591981 0.899622 O\n0.351415 0.408019 0.600378 O\n0.148585 0.408019 0.100378 O\n0.648585 0.591981 0.399622 O\n0.808262 0.928628 0.582259 O\n0.308262 0.071372 0.917741 O\n0.191738 0.071372 0.417741 O\n0.691738 0.928628 0.082259 O\n0.593499 0.067111 0.180404 O\n0.093499 0.932889 0.319596 O\n0.406501 0.932889 0.819596 O\n0.906501 0.067111 0.680404 O\n0.944551 0.235244 0.509076 O\n0.444551 0.764756 0.990924 O\n0.055449 0.764756 0.490924 O\n0.555449 0.235244 0.009076 O\n0.211056 0.002274 0.100419 O\n0.711056 0.997726 0.399581 O\n0.788944 0.997726 0.899581 O\n0.288944 0.002274 0.600419 O\n",
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{
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"structure_string": "Li24 Fe4 O12 F12\n1.0\n4.138640 2.389180 2.504840\n-4.138475 -2.389211 5.009434\n8.275273 -14.331852 0.000241\nLi Fe O F\n24 4 12 12\ndirect\n0.995467 0.511323 0.424507 Li\n0.995573 0.011340 0.674495 Li\n0.995587 0.511177 0.924533 Li\n0.995572 0.011203 0.174488 Li\n0.995585 0.511337 0.575465 Li\n0.995522 0.011282 0.825537 Li\n0.995499 0.511177 0.075486 Li\n0.995643 0.011179 0.325495 Li\n0.360214 0.328811 0.333293 Li\n0.360374 0.828938 0.583315 Li\n0.360240 0.328831 0.833359 Li\n0.360293 0.828813 0.083332 Li\n0.662131 0.177807 0.408792 Li\n0.662257 0.678001 0.658846 Li\n0.662110 0.177774 0.908824 Li\n0.662181 0.677850 0.158836 Li\n0.360248 0.328862 0.666698 Li\n0.360308 0.828828 0.916698 Li\n0.360223 0.328778 0.166668 Li\n0.360361 0.828922 0.416642 Li\n0.662133 0.177887 0.591180 Li\n0.662234 0.677925 0.841155 Li\n0.662100 0.177814 0.091192 Li\n0.662181 0.677833 0.341151 Li\n0.937120 0.937239 0.500012 Fe\n0.937003 0.437051 0.749962 Fe\n0.936991 0.936834 0.999967 Fe\n0.936887 0.437098 0.250055 Fe\n0.103911 0.731160 0.500005 O\n0.103017 0.230887 0.750089 O\n0.103607 0.730677 0.999997 O\n0.103046 0.230925 0.250002 O\n0.730590 0.417180 0.343226 O\n0.730759 0.917113 0.593285 O\n0.730882 0.417222 0.843177 O\n0.731006 0.917091 0.093316 O\n0.730740 0.417322 0.656779 O\n0.730883 0.916896 0.906705 O\n0.730737 0.417261 0.156822 O\n0.731036 0.916799 0.406686 O\n0.283106 0.589216 0.347053 F\n0.283473 0.089102 0.596736 F\n0.283542 0.589004 0.847290 F\n0.283540 0.089024 0.096681 F\n0.283436 0.588967 0.652812 F\n0.283505 0.089096 0.903346 F\n0.283463 0.588970 0.152807 F\n0.283532 0.089116 0.403218 F\n0.893916 0.283243 0.499999 F\n0.896186 0.784945 0.749996 F\n0.894164 0.283081 0.999995 F\n0.895894 0.783789 0.249996 F\n",
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{
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{
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"energy_uncorrected": -328.03312581,
"band_gap": 1.8158,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.817000Z",
"spacegroup": 19
}
]
}