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{
"id": "mp-1221920",
"created_at": "2022-09-04T14:41:47.755632Z",
"structure_string": "Mn4 Fe2 Co2 P4\n1.0\n3.503830 0.000000 0.000000\n0.000000 5.803464 0.000000\n0.000000 0.000000 6.666190\nMn Fe Co P\n4 2 2 4\ndirect\n0.500000 0.527926 0.579178 Mn\n0.500000 0.027926 0.420822 Mn\n0.000000 0.471021 0.920483 Mn\n0.000000 0.971021 0.079517 Mn\n0.000000 0.354664 0.312017 Fe\n0.000000 0.854664 0.687983 Fe\n0.500000 0.647594 0.183776 Co\n0.500000 0.147594 0.816224 Co\n0.500000 0.267341 0.127261 P\n0.500000 0.767341 0.872739 P\n0.000000 0.731454 0.376537 P\n0.000000 0.231454 0.623463 P\n",
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{
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"structure_string": "Ag2 Sb2 S32 F12\n1.0\n4.127113 9.231520 0.000000\n-4.127113 9.231520 0.000000\n0.000000 3.260429 16.050128\nAg Sb S F\n2 2 32 12\ndirect\n0.166867 0.833133 0.750000 Ag\n0.833133 0.166867 0.250000 Ag\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.086974 0.275808 0.582930 S\n0.990326 0.714774 0.936985 S\n0.298923 0.899467 0.171071 S\n0.958692 0.359786 0.332844 S\n0.100533 0.701077 0.328929 S\n0.098396 0.065931 0.849299 S\n0.523628 0.215587 0.258377 S\n0.901604 0.934069 0.150701 S\n0.215587 0.523628 0.758377 S\n0.784413 0.476372 0.241623 S\n0.899467 0.298923 0.671071 S\n0.701077 0.100533 0.828929 S\n0.065931 0.098396 0.349299 S\n0.913026 0.724192 0.417070 S\n0.009674 0.285226 0.063015 S\n0.041308 0.640214 0.667156 S\n0.714774 0.990326 0.436985 S\n0.640214 0.041308 0.167156 S\n0.681750 0.065533 0.713536 S\n0.934069 0.901604 0.650701 S\n0.065533 0.681750 0.213536 S\n0.318250 0.934467 0.286464 S\n0.285226 0.009674 0.563015 S\n0.498898 0.899008 0.627573 S\n0.899008 0.498898 0.127573 S\n0.724192 0.913026 0.917070 S\n0.476372 0.784413 0.741623 S\n0.100992 0.501102 0.872427 S\n0.501102 0.100992 0.372427 S\n0.934467 0.318250 0.786464 S\n0.359786 0.958692 0.832844 S\n0.275808 0.086974 0.082930 S\n0.257999 0.705928 0.478298 F\n0.568051 0.640609 0.464980 F\n0.742002 0.294072 0.521702 F\n0.562943 0.450567 0.112847 F\n0.359391 0.431949 0.035020 F\n0.450567 0.562943 0.612847 F\n0.437057 0.549433 0.887153 F\n0.640609 0.568051 0.964980 F\n0.705928 0.257998 0.978298 F\n0.549433 0.437057 0.387153 F\n0.294072 0.742001 0.021702 F\n0.431949 0.359391 0.535020 F\n",
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"formula_full": "Ag2 Sb2 S32 F12",
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"spacegroup": 15
},
{
"id": "mp-560639",
"created_at": "2022-09-04T14:41:47.979822Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n8.493334 0.000000 0.000000\n0.000000 9.574600 0.000000\n0.000000 0.000000 12.779312\nSb S Br F\n4 4 12 24\ndirect\n0.305566 0.962201 0.191454 Sb\n0.694434 0.462201 0.308546 Sb\n0.194434 0.037799 0.691454 Sb\n0.805566 0.537799 0.808546 Sb\n0.655303 0.026292 0.479272 S\n0.344697 0.526292 0.020728 S\n0.155303 0.473708 0.520728 S\n0.844697 0.973708 0.979272 S\n0.282704 0.681117 0.902166 Br\n0.362748 0.497867 0.621054 Br\n0.150405 0.670119 0.433700 Br\n0.637252 0.997867 0.878946 Br\n0.862748 0.002133 0.378946 Br\n0.349595 0.329881 0.933700 Br\n0.137252 0.502133 0.121054 Br\n0.849595 0.170119 0.066300 Br\n0.782704 0.818883 0.097834 Br\n0.650405 0.829881 0.566300 Br\n0.717296 0.181117 0.597834 Br\n0.217296 0.318883 0.402166 Br\n0.566135 0.453859 0.185343 F\n0.728650 0.355890 0.767595 F\n0.367169 0.119088 0.770368 F\n0.623180 0.278921 0.347512 F\n0.123180 0.221079 0.652488 F\n0.271350 0.855890 0.732405 F\n0.433865 0.953859 0.314657 F\n0.771350 0.644110 0.267595 F\n0.171941 0.966147 0.070105 F\n0.867169 0.380912 0.229632 F\n0.027628 0.952826 0.613753 F\n0.933865 0.546141 0.685343 F\n0.527628 0.547174 0.386247 F\n0.228650 0.144110 0.232405 F\n0.328059 0.033853 0.570105 F\n0.876820 0.721079 0.847512 F\n0.376820 0.778921 0.152488 F\n0.132831 0.880912 0.270368 F\n0.828059 0.466147 0.429895 F\n0.632831 0.619088 0.729632 F\n0.972372 0.452826 0.886247 F\n0.671941 0.533853 0.929895 F\n0.066135 0.046141 0.814657 F\n0.472372 0.047174 0.113753 F\n",
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"elements": [
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],
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"density_atomic": 0.042339561975626855,
"volume": 1039.2171753058992,
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"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
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"updated_at": "2021-11-28T01:35:38.685000Z",
"spacegroup": 19
},
{
"id": "mp-759601",
"created_at": "2022-09-04T14:41:47.985229Z",
"structure_string": "Mn4 O4 F4\n1.0\n4.646776 0.000013 0.000000\n0.000013 4.646776 -0.000001\n0.000000 -0.000001 6.274925\nMn O F\n4 4 4\ndirect\n0.971798 0.971799 0.000000 Mn\n0.028205 0.028207 0.500000 Mn\n0.528209 0.471790 0.249999 Mn\n0.471792 0.528206 0.750000 Mn\n0.175990 0.824009 0.750000 O\n0.324009 0.324009 0.500000 O\n0.675990 0.675990 0.000000 O\n0.824009 0.175990 0.250000 O\n0.224799 0.775200 0.250000 F\n0.275200 0.275200 0.000000 F\n0.724799 0.724799 0.500000 F\n0.775200 0.224800 0.750000 F\n",
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"volume": 135.49148870284975,
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"formula_full": "Mn4 O4 F4",
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"formula_anonymous": "ABC",
"energy": -92.38276081,
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"updated_at": "2021-11-28T01:35:25.768000Z",
"spacegroup": 92
},
{
"id": "mp-1245613",
"created_at": "2022-09-04T14:41:48.028368Z",
"structure_string": "Li2 Rh4 N6\n1.0\n5.691194 0.069839 0.000000\n-2.783884 4.823228 0.000000\n0.000000 0.000000 5.403902\nLi Rh N\n2 4 6\ndirect\n0.000000 0.677066 0.495358 Li\n0.000000 0.322934 0.995358 Li\n0.327441 0.340587 0.492008 Rh\n0.672559 0.013146 0.492008 Rh\n0.672559 0.659413 0.992008 Rh\n0.327441 0.986854 0.992008 Rh\n0.355360 0.332173 0.857224 N\n0.644640 0.976813 0.857224 N\n0.644640 0.667827 0.357224 N\n0.355360 0.023187 0.357224 N\n0.000000 0.683674 0.894178 N\n0.000000 0.316326 0.394178 N\n",
"nsites": 12,
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"elements": [
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"Rh",
"N"
],
"chemical_system": "Li-N-Rh",
"density": 5.663920042005422,
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"formula_full": "Li2 Rh4 N6",
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"energy": -80.99346992,
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"spacegroup": 36
},
{
"id": "mp-1026450",
"created_at": "2022-09-04T14:41:48.034547Z",
"structure_string": "Mg14 Cd1 Bi1\n1.0\n6.386401 -0.085509 0.000000\n-3.267254 5.659049 0.000000\n0.000000 0.000000 10.442577\nMg Cd Bi\n14 1 1\ndirect\n0.168055 0.334027 0.625000 Mg\n0.167380 0.833690 0.625000 Mg\n0.668160 0.333248 0.125000 Mg\n0.666382 0.333806 0.625000 Mg\n0.668160 0.834911 0.125000 Mg\n0.666382 0.832575 0.625000 Mg\n0.335295 0.172245 0.378704 Mg\n0.335295 0.172245 0.871296 Mg\n0.335295 0.663051 0.378704 Mg\n0.335295 0.663051 0.871296 Mg\n0.833875 0.166938 0.375849 Mg\n0.833875 0.166938 0.874151 Mg\n0.828324 0.664162 0.380960 Mg\n0.828324 0.664162 0.869040 Mg\n0.163159 0.331579 0.125000 Cd\n0.166745 0.833372 0.125000 Bi\n",
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],
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{
"id": "mp-1217798",
"created_at": "2022-09-04T14:41:48.044035Z",
"structure_string": "Th6 Fe66 C8\n1.0\n0.007759 0.003813 6.511704\n-5.093855 5.045057 -3.258970\n-15.283658 -15.156644 3.228829\nTh Fe C\n6 66 8\ndirect\n0.954914 0.742628 0.083480 Th\n0.293350 0.747704 0.416041 Th\n0.626418 0.747598 0.749187 Th\n0.378419 0.257372 0.249853 Th\n0.706915 0.252402 0.584146 Th\n0.039984 0.252296 0.917293 Th\n0.500733 0.500073 0.000117 Fe\n0.832600 0.499927 0.333216 Fe\n0.166667 0.500000 0.666667 Fe\n0.166667 0.500000 0.166667 Fe\n0.499941 0.500034 0.499905 Fe\n0.833392 0.499966 0.833428 Fe\n0.501066 0.001085 0.000250 Fe\n0.832267 0.998915 0.333083 Fe\n0.166667 0.000000 0.666667 Fe\n0.666667 0.000000 0.166667 Fe\n0.999893 0.000089 0.499883 Fe\n0.333440 0.999911 0.833450 Fe\n0.210894 0.574619 0.276226 Fe\n0.546474 0.577851 0.609776 Fe\n0.879986 0.578430 0.943069 Fe\n0.718386 0.333118 0.026909 Fe\n0.048035 0.328947 0.359300 Fe\n0.380146 0.329365 0.692579 Fe\n0.468268 0.424737 0.109163 Fe\n0.794551 0.422365 0.441510 Fe\n0.127749 0.422482 0.774900 Fe\n0.062816 0.823629 0.306686 Fe\n0.396039 0.824135 0.640697 Fe\n0.729616 0.823667 0.974134 Fe\n0.073637 0.178045 0.139873 Fe\n0.409598 0.176663 0.473046 Fe\n0.742616 0.176480 0.806457 Fe\n0.904961 0.915678 0.224422 Fe\n0.237954 0.919690 0.558842 Fe\n0.571256 0.919083 0.892366 Fe\n0.552127 0.667520 0.193400 Fe\n0.881690 0.672204 0.528221 Fe\n0.215130 0.672236 0.861379 Fe\n0.822292 0.084161 0.057951 Fe\n0.156410 0.083518 0.390725 Fe\n0.489650 0.083881 0.724235 Fe\n0.122439 0.425381 0.057107 Fe\n0.453348 0.421570 0.390265 Fe\n0.786859 0.422149 0.723557 Fe\n0.614948 0.666882 0.306425 Fe\n0.953187 0.670635 0.640754 Fe\n0.285298 0.671053 0.974033 Fe\n0.865065 0.575263 0.224170 Fe\n0.205584 0.577518 0.558433 Fe\n0.538783 0.577635 0.891824 Fe\n0.270518 0.176371 0.026648 Fe\n0.603717 0.176333 0.359199 Fe\n0.937294 0.175865 0.692636 Fe\n0.259696 0.821955 0.193460 Fe\n0.590718 0.823520 0.526877 Fe\n0.923735 0.823337 0.860287 Fe\n0.428372 0.084322 0.108911 Fe\n0.762078 0.080917 0.440968 Fe\n0.095379 0.080310 0.774491 Fe\n0.781205 0.332480 0.139933 Fe\n0.118203 0.327764 0.471954 Fe\n0.451644 0.327796 0.805113 Fe\n0.511041 0.915839 0.275382 Fe\n0.843683 0.916119 0.609098 Fe\n0.176924 0.916482 0.942609 Fe\n0.876916 0.253229 0.249956 Fe\n0.211785 0.251667 0.583885 Fe\n0.544374 0.251402 0.917264 Fe\n0.456417 0.746771 0.083377 Fe\n0.788960 0.748598 0.416070 Fe\n0.121548 0.748333 0.749448 Fe\n0.999593 0.499733 0.499952 C\n0.333740 0.500267 0.833381 C\n0.999498 0.999431 0.000381 C\n0.333835 0.000569 0.332952 C\n0.666667 0.000000 0.666667 C\n0.166667 0.000000 0.166667 C\n0.500144 0.999973 0.499932 C\n0.833189 0.000027 0.833401 C\n",
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"formula_full": "Th6 Fe66 C8",
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"energy": -680.1003771,
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{
"id": "mp-568588",
"created_at": "2022-09-04T14:41:48.128329Z",
"structure_string": "Nd1 Tl1 Se2\n1.0\n7.876847 -2.165653 0.000000\n7.876847 2.165653 0.000000\n7.281424 0.000000 3.703462\nNd Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Tl\n0.736662 0.736662 0.736662 Se\n0.263338 0.263338 0.263338 Se\n",
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{
"id": "mp-734025",
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"structure_string": "Na4 Se2 O10\n1.0\n3.167460 -5.406458 0.000000\n3.167460 5.406458 0.000000\n0.000000 0.000000 7.883614\nNa Se O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.347956 0.652044 0.750000 Na\n0.652044 0.347956 0.250000 Na\n0.777449 0.222551 0.750000 Se\n0.222551 0.777449 0.250000 Se\n0.067825 0.932175 0.250000 O\n0.932175 0.067825 0.750000 O\n0.575242 0.968238 0.945239 O\n0.968238 0.575242 0.054761 O\n0.575242 0.968238 0.554761 O\n0.968238 0.575242 0.445239 O\n0.424758 0.031762 0.054761 O\n0.031762 0.424758 0.945239 O\n0.424758 0.031762 0.445239 O\n0.031762 0.424758 0.554761 O\n",
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