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{
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{
"id": "mp-1221240",
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"structure_string": "Na8 Al4 Ga2 Si6 Br2 O24\n1.0\n6.405157 6.406110 0.000000\n-6.405157 6.406110 0.000000\n0.000000 0.000353 9.056276\nNa Al Ga Si Br O\n8 4 2 6 2 24\ndirect\n0.685499 0.816217 0.315977 Na\n0.685347 0.183411 0.685020 Na\n0.314928 0.184459 0.315158 Na\n0.314783 0.815265 0.683865 Na\n0.816217 0.685499 0.815977 Na\n0.183411 0.685347 0.185020 Na\n0.184459 0.314928 0.815158 Na\n0.815265 0.314783 0.183865 Na\n0.000389 0.000419 0.250002 Al\n0.499581 0.249178 0.999965 Al\n0.000419 0.000389 0.750002 Al\n0.249178 0.499581 0.499965 Al\n0.750845 0.499686 0.500162 Ga\n0.499686 0.750845 0.000162 Ga\n0.752231 0.002211 0.000266 Si\n0.002211 0.752231 0.500266 Si\n0.497552 0.498080 0.250013 Si\n0.002188 0.247789 0.499722 Si\n0.498080 0.497552 0.750013 Si\n0.247789 0.002188 0.999722 Si\n0.499855 0.000137 0.499981 Br\n0.000137 0.499855 0.999981 Br\n0.656579 0.862208 0.065185 O\n0.943288 0.850048 0.359473 O\n0.638523 0.564383 0.343449 O\n0.650293 0.140113 0.941889 O\n0.943100 0.150040 0.640243 O\n0.637356 0.431381 0.654123 O\n0.349617 0.139831 0.058276 O\n0.061140 0.147679 0.360894 O\n0.360330 0.438497 0.352044 O\n0.343388 0.862374 0.934647 O\n0.060940 0.852394 0.639362 O\n0.359120 0.557337 0.650284 O\n0.862208 0.656579 0.565185 O\n0.850048 0.943288 0.859473 O\n0.564383 0.638523 0.843449 O\n0.140113 0.650293 0.441889 O\n0.150040 0.943100 0.140243 O\n0.431381 0.637356 0.154123 O\n0.139831 0.349617 0.558276 O\n0.147679 0.061140 0.860894 O\n0.438497 0.360330 0.852044 O\n0.862374 0.343388 0.434647 O\n0.852394 0.060940 0.139362 O\n0.557337 0.359120 0.150284 O\n",
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{
"id": "mp-1202454",
"created_at": "2022-09-04T14:42:39.890649Z",
"structure_string": "Rb4 Fe8 Cu1 H6 Se16 O50\n1.0\n7.897437 0.000000 0.000000\n0.602691 10.532687 0.000000\n0.060829 3.418170 15.673606\nRb Fe Cu H Se O\n4 8 1 6 16 50\ndirect\n0.517263 0.698185 0.263873 Rb\n0.482737 0.301815 0.736127 Rb\n0.897108 0.694711 0.825276 Rb\n0.102892 0.305289 0.174724 Rb\n0.593198 0.261851 0.306319 Fe\n0.406802 0.738149 0.693681 Fe\n0.753046 0.643545 0.522719 Fe\n0.246954 0.356455 0.477281 Fe\n0.549524 0.749601 0.996999 Fe\n0.450476 0.250399 0.003001 Fe\n0.975340 0.095927 0.770792 Fe\n0.024660 0.904073 0.229208 Fe\n0.500000 0.000000 0.500000 Cu\n0.208692 0.612327 0.094928 H\n0.791308 0.387673 0.905072 H\n0.005210 0.719694 0.612292 H\n0.994790 0.280306 0.387708 H\n0.851221 0.831755 0.600772 H\n0.148779 0.168245 0.399228 H\n0.555631 0.461329 0.118562 Se\n0.444369 0.538671 0.881438 Se\n0.805120 0.937027 0.400803 Se\n0.194880 0.062973 0.599197 Se\n0.689753 0.033883 0.933718 Se\n0.310247 0.966117 0.066282 Se\n0.971699 0.377861 0.634720 Se\n0.028301 0.622139 0.365280 Se\n0.670623 0.372063 0.457710 Se\n0.329377 0.627937 0.542290 Se\n0.716952 0.106203 0.153865 Se\n0.283048 0.893797 0.846135 Se\n0.659672 0.984526 0.681335 Se\n0.340328 0.015474 0.318665 Se\n0.961410 0.748766 0.079959 Se\n0.038590 0.251234 0.920041 Se\n0.515056 0.428500 0.228002 O\n0.484944 0.571500 0.771998 O\n0.452940 0.615614 0.094652 O\n0.547060 0.384386 0.905348 O\n0.402857 0.378233 0.079295 O\n0.597143 0.621767 0.920705 O\n0.672728 0.816351 0.447809 O\n0.327272 0.183649 0.552191 O\n0.650420 0.066372 0.396321 O\n0.349580 0.933628 0.603679 O\n0.804230 0.914800 0.297673 O\n0.195770 0.085200 0.702327 O\n0.491453 0.117146 0.928226 O\n0.508547 0.882854 0.071774 O\n0.643290 0.890740 0.904801 O\n0.356710 0.109260 0.095199 O\n0.767649 0.120749 0.838474 O\n0.232351 0.879251 0.161526 O\n0.868847 0.239873 0.678189 O\n0.131153 0.760127 0.321811 O\n0.021337 0.347762 0.534173 O\n0.978663 0.652238 0.465827 O\n0.794255 0.481587 0.610298 O\n0.205745 0.518413 0.389702 O\n0.658002 0.540820 0.437696 O\n0.341998 0.459180 0.562304 O\n0.781249 0.335973 0.370275 O\n0.218751 0.664027 0.629725 O\n0.477875 0.336506 0.414193 O\n0.522125 0.663494 0.585807 O\n0.749242 0.218272 0.219072 O\n0.250758 0.781728 0.780928 O\n0.687657 0.211749 0.055320 O\n0.312343 0.788251 0.944680 O\n0.925046 0.055130 0.139610 O\n0.074954 0.944870 0.860390 O\n0.696871 0.991042 0.573570 O\n0.303129 0.008958 0.426430 O\n0.868700 0.964602 0.713837 O\n0.131300 0.035398 0.286163 O\n0.606613 0.824361 0.718874 O\n0.393387 0.175639 0.281126 O\n0.787961 0.686093 0.045916 O\n0.212039 0.313907 0.954084 O\n0.900324 0.769611 0.179086 O\n0.099676 0.230389 0.820914 O\n0.086723 0.595765 0.107046 O\n0.913277 0.404235 0.892954 O\n0.879030 0.737886 0.608332 O\n0.120970 0.262114 0.391668 O\n",
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{
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{
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"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.963607 0.000019 -0.000097\n-2.981787 5.164628 -0.000024\n-0.000091 -0.000152 15.559775\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333364 0.666692 0.380871 Ba\n0.333321 0.666656 0.787246 Ba\n0.666649 0.333319 0.640524 Ba\n0.666670 0.333337 0.918687 Ba\n0.333347 0.666678 0.035941 Ba\n0.666673 0.333339 0.207197 Ba\n0.333321 0.666657 0.209443 Li\n0.999999 0.999999 0.817329 Nb\n0.000000 0.000001 0.182869 Nb\n0.000004 0.000001 0.001057 Ir\n0.666668 0.333331 0.425285 Cl\n0.333327 0.666663 0.581633 Cl\n0.154898 0.309793 0.912971 O\n0.326965 0.163483 0.759014 O\n0.163999 0.327998 0.246937 O\n0.836508 0.673028 0.759011 O\n0.836510 0.163479 0.759012 O\n0.848269 0.696534 0.088329 O\n0.163994 0.836000 0.246933 O\n0.303473 0.151737 0.088335 O\n0.848271 0.151735 0.088331 O\n0.690208 0.845103 0.912968 O\n0.671999 0.835999 0.246928 O\n0.154897 0.845104 0.912970 O\n",
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{
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"elements": [
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"density_atomic": 0.10705129755868287,
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"formula_full": "Co4 P8 H52 C8 N4 O36",
"formula_reduced": "CoP2H13C2NO9",
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"updated_at": "2021-11-28T01:35:29.295000Z",
"spacegroup": 14
},
{
"id": "mp-1199686",
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"nsites": 256,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
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"band_gap": 2.5373,
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"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
}
]
}