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{
"id": "mp-715557",
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{
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{
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"created_at": "2022-09-04T14:48:25.835381Z",
"structure_string": "La24 S16 N12 Cl4\n1.0\n4.118466 0.000000 0.000000\n0.000000 11.915342 0.000000\n0.000000 0.000000 27.231356\nLa S N Cl\n24 16 12 4\ndirect\n0.250000 0.732777 0.564989 La\n0.750000 0.558102 0.926046 La\n0.250000 0.409129 0.540405 La\n0.250000 0.737875 0.830010 La\n0.250000 0.884643 0.205801 La\n0.250000 0.945260 0.689774 La\n0.250000 0.441898 0.073954 La\n0.750000 0.115357 0.794199 La\n0.750000 0.054740 0.310226 La\n0.750000 0.058102 0.573954 La\n0.750000 0.262125 0.169990 La\n0.750000 0.590871 0.459595 La\n0.750000 0.615357 0.705801 La\n0.250000 0.941898 0.426046 La\n0.750000 0.762125 0.330010 La\n0.250000 0.237875 0.669990 La\n0.250000 0.384643 0.294199 La\n0.250000 0.232777 0.935011 La\n0.750000 0.090871 0.040405 La\n0.750000 0.767223 0.064989 La\n0.250000 0.909129 0.959595 La\n0.750000 0.267223 0.435011 La\n0.250000 0.445260 0.810226 La\n0.750000 0.554740 0.189774 La\n0.250000 0.713744 0.395862 S\n0.250000 0.544565 0.636071 S\n0.250000 0.147306 0.494647 S\n0.750000 0.319193 0.861147 S\n0.250000 0.680807 0.138853 S\n0.750000 0.786256 0.895862 S\n0.750000 0.819193 0.638853 S\n0.250000 0.213744 0.104138 S\n0.250000 0.180807 0.361147 S\n0.250000 0.647306 0.005353 S\n0.750000 0.455435 0.363929 S\n0.250000 0.044565 0.863929 S\n0.750000 0.852694 0.505353 S\n0.750000 0.352694 0.994647 S\n0.750000 0.955435 0.136071 S\n0.750000 0.286256 0.604138 S\n0.750000 0.403470 0.489374 N\n0.750000 0.936079 0.375221 N\n0.250000 0.610817 0.761235 N\n0.250000 0.063921 0.624779 N\n0.250000 0.110817 0.738765 N\n0.750000 0.903470 0.010626 N\n0.750000 0.436079 0.124779 N\n0.250000 0.596530 0.510626 N\n0.250000 0.096530 0.989374 N\n0.250000 0.563921 0.875221 N\n0.750000 0.389183 0.238765 N\n0.750000 0.889183 0.261235 N\n0.250000 0.635686 0.265442 Cl\n0.750000 0.864314 0.765442 Cl\n0.250000 0.135686 0.234558 Cl\n0.750000 0.364314 0.734558 Cl\n",
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{
"id": "mp-505781",
"created_at": "2022-09-04T14:48:25.835519Z",
"structure_string": "Mn1 Ge1 Pd2\n1.0\n0.000000 3.111211 3.111211\n3.111211 0.000000 3.111211\n3.111211 3.111211 0.000000\nMn Ge Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "Fe8 O8 F8\n1.0\n4.770359 0.000000 0.000000\n0.000000 4.763223 0.000000\n0.000000 0.016434 12.347509\nFe O F\n8 8 8\ndirect\n0.504903 0.797559 0.188890 Fe\n0.462932 0.714257 0.437632 Fe\n0.526253 0.777487 0.686141 Fe\n0.494646 0.790540 0.937325 Fe\n0.962932 0.285743 0.562368 Fe\n0.994646 0.209460 0.062675 Fe\n0.026253 0.222513 0.313859 Fe\n0.004903 0.202441 0.811110 Fe\n0.310834 0.932920 0.316137 O\n0.317443 0.940549 0.808689 O\n0.313919 0.949978 0.063218 O\n0.810834 0.067080 0.683863 O\n0.813919 0.050022 0.936782 O\n0.817443 0.059451 0.191311 O\n0.174169 0.430865 0.438352 O\n0.674169 0.569135 0.561648 O\n0.289821 0.950621 0.561950 F\n0.789821 0.049379 0.438050 F\n0.195011 0.453925 0.687800 F\n0.203616 0.445609 0.936152 F\n0.206454 0.446794 0.187598 F\n0.706454 0.553206 0.812402 F\n0.703616 0.554391 0.063848 F\n0.695011 0.546075 0.312200 F\n",
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{
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"structure_string": "K2 Se6\n1.0\n3.245083 5.653658 0.000000\n-3.245083 5.653658 0.000000\n0.000000 1.432389 7.992731\nK Se\n2 6\ndirect\n0.910418 0.875745 0.732318 K\n0.124255 0.089582 0.267682 K\n0.981417 0.643976 0.362208 Se\n0.356024 0.018583 0.637792 Se\n0.713060 0.855670 0.156412 Se\n0.144330 0.286940 0.843588 Se\n0.722509 0.414013 0.865942 Se\n0.585987 0.277491 0.134058 Se\n",
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{
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"structure_string": "Rb2 Sb1 Br6\n1.0\n0.000000 5.506236 5.506236\n5.506236 0.000000 5.506236\n5.506236 5.506236 0.000000\nRb Sb Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Sb\n0.746026 0.746026 0.253974 Br\n0.253974 0.253974 0.746026 Br\n0.253974 0.746026 0.253974 Br\n0.746026 0.253974 0.746026 Br\n0.253974 0.746026 0.746026 Br\n0.746026 0.253974 0.253974 Br\n",
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{
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{
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"structure_string": "La6 Fe2 Si2 S14\n1.0\n5.190512 -8.990230 0.000000\n5.190512 8.990230 0.000000\n0.000000 0.000000 5.689012\nLa Fe Si S\n6 2 2 14\ndirect\n0.643957 0.766357 0.766335 La\n0.122400 0.356043 0.766335 La\n0.356043 0.233643 0.266335 La\n0.233643 0.877600 0.766335 La\n0.877600 0.643957 0.266335 La\n0.766357 0.122400 0.266335 La\n0.000000 0.000000 0.001915 Fe\n0.000000 0.000000 0.501915 Fe\n0.666667 0.333333 0.851689 Si\n0.333333 0.666667 0.351689 Si\n0.666667 0.333333 0.483108 S\n0.333333 0.666667 0.983108 S\n0.884781 0.408593 0.990664 S\n0.523812 0.115219 0.990664 S\n0.115219 0.591407 0.490664 S\n0.591407 0.476188 0.990664 S\n0.476188 0.884781 0.490664 S\n0.408593 0.523812 0.490664 S\n0.842850 0.080746 0.753764 S\n0.237896 0.157150 0.753764 S\n0.157150 0.919254 0.253764 S\n0.919254 0.762104 0.753764 S\n0.762104 0.842850 0.253764 S\n0.080746 0.237896 0.253764 S\n",
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{
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"structure_string": "Li4 Cr3 C6 O18\n1.0\n4.708741 0.000000 0.000000\n-2.336554 5.598861 0.000000\n-0.007611 -2.397963 11.840120\nLi Cr C O\n4 3 6 18\ndirect\n0.242530 0.498246 0.928640 Li\n0.399280 0.807002 0.387494 Li\n0.600720 0.192998 0.612506 Li\n0.757470 0.501754 0.071360 Li\n0.335134 0.672002 0.668195 Cr\n0.664866 0.327998 0.331805 Cr\n0.000000 0.000000 0.000000 Cr\n0.119626 0.245360 0.470338 C\n0.456001 0.903598 0.137220 C\n0.218261 0.428990 0.198901 C\n0.781739 0.571010 0.801099 C\n0.543999 0.096402 0.862780 C\n0.880374 0.754640 0.529662 C\n0.722018 0.894709 0.127136 O\n0.613137 0.774964 0.537710 O\n0.399811 0.498912 0.291771 O\n0.311798 0.375023 0.102968 O\n0.056640 0.347647 0.565826 O\n0.391394 0.008961 0.233302 O\n0.915149 0.154476 0.385668 O\n0.240917 0.800291 0.054043 O\n0.060221 0.573385 0.793519 O\n0.939779 0.426615 0.206481 O\n0.759083 0.199709 0.945957 O\n0.084851 0.845524 0.614332 O\n0.608606 0.991039 0.766698 O\n0.943360 0.652353 0.434174 O\n0.688202 0.624977 0.897032 O\n0.600189 0.501088 0.708229 O\n0.386863 0.225036 0.462290 O\n0.277982 0.105291 0.872864 O\n",
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{
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"created_at": "2022-09-04T14:48:25.851256Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n-6.475615 0.000000 0.000000\n-0.006740 -7.691090 0.000000\n1.238038 1.893911 12.650600\nTi Cr Ag S\n4 4 4 16\ndirect\n0.851320 0.296114 0.712062 Ti\n0.152389 0.711241 0.292622 Ti\n0.222386 0.901425 0.001731 Ti\n0.635017 0.438711 0.282765 Ti\n0.756784 0.109908 0.997863 Cr\n0.358665 0.554758 0.716718 Cr\n0.613650 0.944308 0.280713 Cr\n0.366266 0.050208 0.713396 Cr\n0.895789 0.802490 0.697158 Ag\n0.122302 0.191103 0.300526 Ag\n0.745432 0.625836 0.995548 Ag\n0.251561 0.374123 0.998190 Ag\n0.875529 0.324043 0.889228 S\n0.141801 0.680308 0.115540 S\n0.907805 0.866095 0.898795 S\n0.086766 0.142974 0.099481 S\n0.766750 0.211270 0.358753 S\n0.249891 0.781897 0.640901 S\n0.807447 0.712884 0.339467 S\n0.191338 0.289707 0.658355 S\n0.670878 0.045539 0.639423 S\n0.328528 0.954192 0.376729 S\n0.672181 0.527768 0.654217 S\n0.320613 0.478375 0.355322 S\n0.594641 0.922699 0.100916 S\n0.421100 0.071021 0.891437 S\n0.625289 0.374668 0.104980 S\n0.367883 0.616334 0.887166 S\n",
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"elements": [
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"S"
],
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},
{
"id": "mp-757971",
"created_at": "2022-09-04T14:48:25.852928Z",
"structure_string": "Li7 Cr2 O8\n1.0\n5.176621 0.000000 0.000000\n1.898122 4.826238 0.000000\n0.948492 2.377296 7.378787\nLi Cr O\n7 2 8\ndirect\n0.762806 0.237670 0.994631 Li\n0.276718 0.202055 0.202367 Li\n0.741402 0.038898 0.452263 Li\n0.261270 0.948260 0.562416 Li\n0.755080 0.499374 0.588715 Li\n0.711072 0.808964 0.802566 Li\n0.240239 0.770951 0.989114 Li\n0.713600 0.602326 0.235064 Cr\n0.275640 0.388680 0.762803 Cr\n0.838626 0.801678 0.039776 O\n0.518051 0.443419 0.171404 O\n0.961973 0.310216 0.378746 O\n0.543750 0.831136 0.365951 O\n0.479055 0.163287 0.633095 O\n0.002511 0.697084 0.631636 O\n0.500892 0.563293 0.802163 O\n0.163370 0.182817 0.972506 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O",
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"density_atomic": 0.09221654414712531,
"volume": 184.3486996528263,
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"formula_full": "Li7 Cr2 O8",
"formula_reduced": "Li7Cr2O8",
"formula_anonymous": "A2B7C8",
"energy": -108.54164211,
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"updated_at": "2021-11-28T01:39:43.652000Z",
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}
]
}