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{
"id": "jvasp-120533",
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{
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{
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"structure_string": "Mn2 Co2 O8\n1.0\n1.428310 2.463990 0.000000\n-2.848443 4.923211 0.000000\n0.000000 0.000000 8.857774\nMn Co O\n2 2 8\ndirect\n0.998617 0.500803 0.999887 Mn\n0.501383 0.249196 0.499887 Mn\n0.501013 0.749303 0.500104 Co\n0.998988 0.000697 0.000104 Co\n0.662410 0.837016 0.105317 O\n0.330225 0.669484 0.892612 O\n0.164177 0.585700 0.394567 O\n0.837591 0.912983 0.605317 O\n0.169776 0.080515 0.392612 O\n0.666647 0.332308 0.107513 O\n0.335823 0.164299 0.894567 O\n0.833354 0.417692 0.607512 O\n",
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{
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"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
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{
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"structure_string": "K1 U2 Sb1 Se8\n1.0\n6.874206 0.012557 1.064741\n-2.505567 6.401328 1.064741\n0.026465 0.038855 7.415028\nK U Sb Se\n1 2 1 8\ndirect\n0.117791 0.117791 0.529416 K\n0.495224 -0.004069 0.016550 U\n-0.004070 0.495224 0.016550 U\n0.582066 0.582066 0.665592 Sb\n0.063904 0.809134 0.234820 Se\n0.809134 0.063905 0.234820 Se\n0.781334 0.781334 0.893804 Se\n0.269343 0.269343 0.898009 Se\n0.574799 0.314664 0.239494 Se\n0.314664 0.574799 0.239494 Se\n0.812435 0.320349 0.732464 Se\n0.320349 0.812435 0.732464 Se\n",
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"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n6.862990 -0.085378 1.683178\n0.072566 7.130391 0.051369\n-0.046977 -0.004076 13.067677\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.575119 0.497952 0.418166 K\n0.003989 0.070075 0.894425 Nb\n0.994831 0.935452 0.105596 Nb\n0.003292 0.064548 0.605987 Nb\n0.996505 0.930385 0.396955 Nb\n0.506581 0.501605 0.996532 Ag\n0.789052 0.394866 0.774447 P\n0.207472 0.607340 0.222090 P\n0.452156 0.450371 0.190520 S\n0.958209 0.430937 0.882423 S\n0.034736 0.573017 0.116874 S\n0.282460 0.903913 0.480957 S\n0.232072 0.172286 0.434630 S\n0.715779 0.086009 0.523676 S\n0.544574 0.549798 0.803722 S\n0.768927 0.816763 0.567919 S\n0.221814 0.184380 0.008952 S\n0.287445 0.917840 0.951599 S\n0.869553 0.150209 0.268761 S\n0.132683 0.852165 0.735452 S\n0.953609 0.427357 0.621653 S\n0.711615 0.088034 0.049392 S\n0.260834 0.897147 0.217213 S\n0.738209 0.103266 0.783382 S\n0.737473 0.889593 0.283117 S\n0.260592 0.115215 0.716829 S\n0.776559 0.821597 0.991524 S\n0.052459 0.567667 0.376914 S\n",
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"structure_string": "La4 V2 Fe2 O12\n1.0\n5.447325 0.000050 0.000519\n0.000036 7.732548 0.002223\n-0.000768 0.001789 5.484872\nLa V Fe O\n4 2 2 12\ndirect\n0.522256 0.250685 0.503931 La\n0.022334 0.249304 0.996311 La\n0.477738 0.749313 0.496064 La\n0.977673 0.750700 0.003687 La\n0.000006 -0.000000 0.499999 V\n0.499994 0.499999 -0.000000 V\n0.000001 0.500000 0.500000 Fe\n0.499999 0.000000 0.000001 Fe\n0.723082 0.966822 0.276242 O\n0.223083 0.533262 0.223756 O\n0.724420 0.533121 0.275861 O\n0.224391 0.966819 0.224089 O\n0.275587 0.466876 0.724137 O\n0.493680 0.249523 0.063081 O\n0.506325 0.750479 0.936919 O\n0.006207 0.749524 0.562981 O\n0.776919 0.466741 0.776243 O\n0.993793 0.250477 0.437021 O\n0.775608 0.033182 0.775912 O\n0.276915 0.033178 0.723758 O\n",
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"structure_string": "La2 Fe4 Pb2 O12\n1.0\n5.486014 -0.000000 0.000000\n0.000000 5.453506 0.000000\n-0.000000 -0.000000 7.687373\nLa Fe Pb O\n2 4 2 12\ndirect\n0.998925 0.749961 0.500000 La\n0.498925 0.250040 -0.000000 La\n0.000049 0.250010 0.749921 Fe\n0.500049 0.749991 0.249921 Fe\n0.000049 0.250010 0.250079 Fe\n0.500049 0.749991 0.750079 Fe\n0.501086 0.249938 0.500000 Pb\n0.001086 0.750062 -0.000000 Pb\n0.031345 0.250002 0.500000 O\n0.457562 0.750003 0.500000 O\n0.252655 0.497315 0.769058 O\n0.252836 0.002863 0.230919 O\n0.752836 -0.002863 0.269081 O\n0.252655 0.497315 0.230942 O\n0.752836 -0.002863 0.730919 O\n0.752654 0.502685 0.269058 O\n0.531345 0.749999 -0.000000 O\n0.252836 0.002863 0.769081 O\n0.752654 0.502685 0.730942 O\n0.957561 0.249998 -0.000000 O\n",
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"updated_at": "2022-09-04T14:38:52.518136Z",
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"formula_reduced": "Co2NiO6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.7981350222222225,
"spacegroup": 64
}
]
}