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{
"id": "mp-28289",
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"structure_string": "Si4 H12 F4\n1.0\n7.994109 0.000000 0.000000\n0.000000 4.865885 0.000000\n0.000000 3.665442 7.835183\nSi H F\n4 12 4\ndirect\n0.769847 0.104677 0.090923 Si\n0.269847 0.895323 0.409077 Si\n0.230153 0.895323 0.909077 Si\n0.730153 0.104677 0.590923 Si\n0.781609 0.784932 0.219818 H\n0.281609 0.215068 0.280182 H\n0.218391 0.215068 0.780182 H\n0.718391 0.784932 0.719818 H\n0.881302 0.312485 0.128358 H\n0.381302 0.687515 0.371642 H\n0.118698 0.687515 0.871642 H\n0.618698 0.312485 0.628358 H\n0.906132 0.213556 0.561294 H\n0.406132 0.786444 0.938706 H\n0.093868 0.786444 0.438706 H\n0.593868 0.213556 0.061294 H\n0.834385 0.109449 0.909345 F\n0.334385 0.890551 0.590655 F\n0.165615 0.890551 0.090655 F\n0.665615 0.109449 0.409345 F\n",
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{
"id": "mp-757447",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000026 7.278254 -0.000002\n-0.000007 -0.000002 7.276228\n7.273724 0.000026 -0.000007\nLi Fe Si O\n4 4 4 16\ndirect\n0.749405 0.249512 0.250430 Li\n0.250595 0.749512 0.249570 Li\n0.750586 0.750460 0.750436 Li\n0.249416 0.250459 0.749566 Li\n0.806185 0.194052 0.693993 Fe\n0.193818 0.694055 0.806001 Fe\n0.693989 0.806066 0.193966 Fe\n0.306011 0.306068 0.306041 Fe\n0.032269 0.032275 0.032289 Si\n0.532259 0.467684 0.967677 Si\n0.967731 0.532276 0.467711 Si\n0.467741 0.967684 0.532323 Si\n0.160911 0.160042 0.159979 O\n0.839089 0.660041 0.340023 O\n0.339086 0.839942 0.659966 O\n0.660913 0.339941 0.840031 O\n0.620186 0.676983 0.977161 O\n0.522645 0.379423 0.176907 O\n0.822947 0.022763 0.119960 O\n0.177051 0.522764 0.380038 O\n0.477354 0.879424 0.323094 O\n0.379816 0.176982 0.522840 O\n0.879835 0.323024 0.477138 O\n0.977299 0.620529 0.676872 O\n0.677095 0.977244 0.619978 O\n0.322903 0.477244 0.880023 O\n0.022700 0.120527 0.823126 O\n0.120165 0.823022 0.022862 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 385.2035888826487,
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"formula_full": "Li4 Fe4 Si4 O16",
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{
"id": "mp-1346299",
"created_at": "2022-09-04T14:40:39.504269Z",
"structure_string": "Ti1 H12 N3 F7\n1.0\n7.185570 0.000000 0.000000\n-2.160212 6.905959 0.000000\n-0.751094 -3.898961 6.319986\nTi H N F\n1 12 3 7\ndirect\n0.510920 0.039356 0.115593 Ti\n0.054661 0.996335 0.742558 H\n0.597725 0.833375 0.846175 H\n0.042656 0.040731 0.071466 H\n0.266285 0.470669 0.831009 H\n0.136166 0.882243 0.560229 H\n0.037085 0.671031 0.496357 H\n0.290796 0.769280 0.535698 H\n0.804921 0.240344 0.334505 H\n0.734863 0.703118 0.217202 H\n0.952832 0.087930 0.053118 H\n0.135000 0.203935 0.233235 H\n0.997192 0.885931 0.785743 H\n0.210745 0.600070 0.811360 N\n0.163382 0.736986 0.586758 N\n0.716472 0.154198 0.250064 N\n0.341091 0.855154 0.284687 F\n0.820428 0.595895 0.336925 F\n0.588893 0.801823 0.733496 F\n0.227764 0.195419 0.364896 F\n0.607757 0.869563 0.039933 F\n0.356611 0.248878 0.884743 F\n0.013048 0.500422 0.844083 F\n",
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"spacegroup": 1
},
{
"id": "mp-1543276",
"created_at": "2022-09-04T14:40:39.516642Z",
"structure_string": "K1 Fe1 S2 O8\n1.0\n4.749047 0.012245 0.336921\n2.014935 4.375113 0.384758\n-0.062510 0.011187 7.989292\nK Fe S O\n1 1 2 8\ndirect\n-0.000001 -0.000002 0.500000 K\n-0.000001 0.000003 0.000001 Fe\n0.628286 0.631417 0.194568 S\n0.371715 0.368584 0.805432 S\n0.260267 0.705664 0.825549 O\n0.277249 0.776185 0.181648 O\n0.739732 0.294336 0.174450 O\n0.722751 0.223814 0.818351 O\n0.237688 0.240636 0.946705 O\n0.762313 0.759364 0.053296 O\n0.303528 0.319499 0.638036 O\n0.696470 0.680499 0.361964 O\n",
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],
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"density_atomic": 0.07234130541492209,
"volume": 165.88033532395613,
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"formula_full": "K1 Fe1 S2 O8",
"formula_reduced": "KFe(SO4)2",
"formula_anonymous": "ABC2D8",
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},
{
"id": "mp-760092",
"created_at": "2022-09-04T14:40:39.524868Z",
"structure_string": "Sb16 O16 F16\n1.0\n5.491569 0.000000 0.000000\n0.000000 12.568400 0.000000\n0.000000 0.000000 13.499078\nSb O F\n16 16 16\ndirect\n0.758654 0.835128 0.983241 Sb\n0.741346 0.835128 0.483241 Sb\n0.289830 0.904044 0.730837 Sb\n0.210170 0.904044 0.230837 Sb\n0.710170 0.595956 0.230837 Sb\n0.789830 0.595956 0.730837 Sb\n0.241346 0.664872 0.483241 Sb\n0.258654 0.664872 0.983241 Sb\n0.758654 0.335128 0.516759 Sb\n0.741346 0.335128 0.016759 Sb\n0.210170 0.404044 0.269163 Sb\n0.289830 0.404044 0.769163 Sb\n0.789830 0.095956 0.769163 Sb\n0.710170 0.095956 0.269163 Sb\n0.241346 0.164872 0.016759 Sb\n0.258654 0.164872 0.516759 Sb\n0.517655 0.980454 0.203521 O\n0.982345 0.980454 0.703521 O\n0.437809 0.783956 0.421046 O\n0.062191 0.783956 0.921046 O\n0.562191 0.716044 0.921046 O\n0.937809 0.716044 0.421046 O\n0.017655 0.519546 0.203521 O\n0.482345 0.519546 0.703521 O\n0.517655 0.480454 0.296479 O\n0.982345 0.480454 0.796479 O\n0.062191 0.283956 0.578954 O\n0.437809 0.283956 0.078954 O\n0.562191 0.216044 0.578954 O\n0.937809 0.216044 0.078954 O\n0.017655 0.019546 0.296479 O\n0.482345 0.019546 0.796479 O\n0.075215 0.953461 0.100426 F\n0.424785 0.953461 0.600426 F\n0.842872 0.748504 0.103967 F\n0.657128 0.748504 0.603967 F\n0.342872 0.751496 0.103967 F\n0.157128 0.751496 0.603967 F\n0.924785 0.546539 0.600426 F\n0.575215 0.546539 0.100426 F\n0.424785 0.453461 0.899574 F\n0.075215 0.453461 0.399574 F\n0.657128 0.248504 0.896033 F\n0.842872 0.248504 0.396033 F\n0.157128 0.251496 0.896033 F\n0.342872 0.251496 0.396033 F\n0.924785 0.046539 0.899574 F\n0.575215 0.046539 0.399574 F\n",
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"volume": 931.7095469071744,
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"formula_full": "Sb16 O16 F16",
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{
"id": "mp-1325390",
"created_at": "2022-09-04T14:40:39.538310Z",
"structure_string": "Zn8 Ag16 O32\n1.0\n3.253134 5.411078 0.000000\n-3.253134 5.411078 0.000000\n0.000000 3.204435 20.728959\nZn Ag O\n8 16 32\ndirect\n0.858104 0.858104 0.968260 Zn\n0.375699 0.375699 0.875059 Zn\n0.607159 0.607159 0.720296 Zn\n0.126210 0.126210 0.622601 Zn\n0.874940 0.874940 0.375121 Zn\n0.998899 0.998899 0.498936 Zn\n0.624599 0.624599 0.126995 Zn\n0.750155 0.750155 0.251068 Zn\n0.376349 0.873486 0.875197 Ag\n0.251661 0.251661 0.748372 Ag\n0.873486 0.376349 0.875197 Ag\n0.357452 0.357452 0.467835 Ag\n0.122761 0.630157 0.624719 Ag\n0.895916 0.895916 0.781432 Ag\n0.108394 0.108394 0.216968 Ag\n0.630157 0.122761 0.624719 Ag\n0.875077 0.374540 0.375157 Ag\n0.642262 0.642262 0.532626 Ag\n0.374540 0.875077 0.375157 Ag\n0.118755 0.627651 0.125496 Ag\n0.627651 0.118755 0.125496 Ag\n0.392515 0.392515 0.283078 Ag\n0.499653 0.499653 0.000367 Ag\n0.146698 0.146698 0.032181 Ag\n0.675501 0.216755 0.934892 O\n0.561596 0.561596 0.819449 O\n0.216755 0.675501 0.934892 O\n0.694224 0.694224 0.936147 O\n0.069312 0.069312 0.813488 O\n0.431669 0.964287 0.685256 O\n0.514384 0.080027 0.815112 O\n0.312221 0.312221 0.576416 O\n0.964287 0.431669 0.685256 O\n0.187400 0.187400 0.925868 O\n0.443644 0.443644 0.687281 O\n0.080027 0.514384 0.815112 O\n0.163530 0.740017 0.432721 O\n0.819950 0.819950 0.562211 O\n0.260982 0.833173 0.564989 O\n0.064127 0.064127 0.321540 O\n0.740017 0.163530 0.432721 O\n0.940143 0.940143 0.674942 O\n0.177105 0.177105 0.432931 O\n0.833173 0.260982 0.564989 O\n0.572567 0.572567 0.317652 O\n0.912088 0.491217 0.182906 O\n0.010058 0.585731 0.317897 O\n0.811663 0.811663 0.065480 O\n0.491217 0.912088 0.182906 O\n0.684947 0.684947 0.428334 O\n0.927392 0.927392 0.183495 O\n0.585731 0.010058 0.317897 O\n0.317276 0.317276 0.070725 O\n0.762298 0.330686 0.067620 O\n0.434878 0.434878 0.178928 O\n0.330686 0.762298 0.067620 O\n",
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{
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"structure_string": "H12 S4 O16 F4\n1.0\n6.539087 0.000000 0.000000\n0.000000 7.697721 0.000000\n0.000000 0.000000 8.203970\nH S O F\n12 4 16 4\ndirect\n0.250000 0.920076 0.731610 H\n0.750000 0.079924 0.268390 H\n0.750000 0.420076 0.768390 H\n0.250000 0.579924 0.231610 H\n0.620141 0.187183 0.415019 H\n0.120141 0.812817 0.584981 H\n0.379859 0.687183 0.084981 H\n0.879859 0.312817 0.915019 H\n0.620141 0.312817 0.915019 H\n0.120141 0.687183 0.084981 H\n0.379859 0.812817 0.584981 H\n0.879859 0.187183 0.415019 H\n0.250000 0.192604 0.013350 S\n0.750000 0.807396 0.986650 S\n0.750000 0.692604 0.486650 S\n0.250000 0.307396 0.513350 S\n0.435860 0.295989 0.028390 O\n0.935860 0.795989 0.471610 O\n0.064140 0.295989 0.028390 O\n0.564140 0.704011 0.971610 O\n0.250000 0.439380 0.388480 O\n0.750000 0.560620 0.611520 O\n0.750000 0.939380 0.111520 O\n0.250000 0.060620 0.888480 O\n0.250000 0.680952 0.155239 O\n0.750000 0.319048 0.844761 O\n0.750000 0.180952 0.344761 O\n0.250000 0.819048 0.655239 O\n0.564140 0.795989 0.471610 O\n0.064140 0.204011 0.528390 O\n0.435860 0.204011 0.528390 O\n0.935860 0.704011 0.971610 O\n0.250000 0.082754 0.180621 F\n0.750000 0.917246 0.819379 F\n0.750000 0.582754 0.319379 F\n0.250000 0.417246 0.680621 F\n",
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{
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"structure_string": "Mn3 Ge3 Pd3\n1.0\n3.338550 -5.782538 0.000000\n3.338550 5.782538 0.000000\n0.000000 0.000000 3.566610\nMn Ge Pd\n3 3 3\ndirect\n0.000000 0.596695 0.500000 Mn\n0.403305 0.403305 0.500000 Mn\n0.596695 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.264934 0.000000 Pd\n0.735066 0.735066 0.000000 Pd\n0.264934 0.000000 0.000000 Pd\n",
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{
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{
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{
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"volume": 608.6797568123911,
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}