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{
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{
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{
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"structure_string": "Mg2 Ni1 Mo3 S8\n1.0\n6.338603 0.000373 3.659706\n2.112903 5.972876 3.660261\n0.000232 0.000838 7.319011\nMg Ni Mo S\n2 1 3 8\ndirect\n0.875864 0.875854 0.875876 Mg\n0.124138 0.124138 0.124129 Mg\n0.499997 0.500035 0.499964 Ni\n0.500001 0.500001 0.999990 Mo\n0.999998 0.499993 0.500014 Mo\n0.499994 0.999993 0.500012 Mo\n0.739326 0.739270 0.739280 S\n0.264208 0.264121 0.712718 S\n0.264169 0.712707 0.264170 S\n0.712724 0.264108 0.264200 S\n0.735823 0.287290 0.735825 S\n0.287274 0.735883 0.735807 S\n0.260682 0.260724 0.260729 S\n0.735805 0.735879 0.287286 S\n",
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"elements": [
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],
"chemical_system": "Mg-Mo-Ni-S",
"density": 3.905412879767543,
"density_atomic": 0.05052844014748964,
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"formula_full": "Mg2 Ni1 Mo3 S8",
"formula_reduced": "Mg2NiMo3S8",
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"spacegroup": 166
},
{
"id": "mp-1218425",
"created_at": "2022-09-04T14:39:06.130341Z",
"structure_string": "Sr6 Ta2 Co2 O14\n1.0\n3.978025 0.000781 -0.000092\n1.988386 -1.960487 10.808480\n-0.001548 -7.838622 0.000936\nSr Ta Co O\n6 2 2 14\ndirect\n0.520109 0.959485 0.760267 Sr\n0.520434 0.959482 0.260250 Sr\n0.307902 0.384090 0.153987 Sr\n0.307894 0.384101 0.653981 Sr\n0.683154 0.633286 0.841696 Sr\n0.683596 0.633285 0.341682 Sr\n0.901541 0.197034 0.950813 Ta\n0.901540 0.197029 0.450815 Ta\n0.107994 0.784041 0.054329 Co\n0.108007 0.784045 0.554331 Co\n0.198584 0.602749 0.098947 O\n0.198573 0.602754 0.598947 O\n0.804568 0.391202 0.902204 O\n0.804565 0.391197 0.402209 O\n0.989912 0.020022 0.994931 O\n0.989908 0.020015 0.494933 O\n0.596808 0.806326 0.048303 O\n0.596801 0.806328 0.548304 O\n0.097293 0.804887 0.798633 O\n0.097770 0.804884 0.298624 O\n0.396246 0.207545 0.948195 O\n0.396244 0.207540 0.448199 O\n0.895268 0.209338 0.197711 O\n0.895292 0.209338 0.697711 O\n",
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"elements": [
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],
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"density": 6.057648671209036,
"density_atomic": 0.07121098044151879,
"volume": 337.02667553790707,
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"formula_full": "Sr6 Ta2 Co2 O14",
"formula_reduced": "Sr3TaCoO7",
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"updated_at": "2021-11-28T01:34:32.263000Z",
"spacegroup": 107
},
{
"id": "mp-757754",
"created_at": "2022-09-04T14:39:07.382302Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n5.259382 0.000840 0.000006\n-2.628955 4.556540 0.000011\n0.000037 0.000074 26.513082\nLi Fe P O\n6 6 6 24\ndirect\n0.000002 0.999999 0.083356 Li\n0.000003 0.000001 0.583328 Li\n0.000000 0.000000 0.249953 Li\n0.000000 0.000001 0.750019 Li\n0.000000 0.999998 0.416628 Li\n0.999998 0.999999 0.916710 Li\n0.999989 0.499998 0.833306 Fe\n0.500027 0.499998 0.666696 Fe\n0.500005 0.999994 0.500026 Fe\n0.000022 0.499998 0.333335 Fe\n0.500003 0.500007 0.166650 Fe\n0.499993 0.000010 0.999974 Fe\n0.999998 0.499994 0.083331 P\n0.000002 0.500002 0.583253 P\n0.500000 0.499998 0.416602 P\n0.500002 0.500011 0.916751 P\n0.499998 0.000002 0.249991 P\n0.499999 0.000000 0.750076 P\n0.182715 0.778339 0.050699 O\n0.182813 0.778166 0.550612 O\n0.221962 0.817402 0.282678 O\n0.221757 0.817203 0.782709 O\n0.182998 0.405052 0.116032 O\n0.182954 0.404913 0.615962 O\n0.222079 0.405123 0.383930 O\n0.221710 0.404549 0.884065 O\n0.595445 0.778290 0.449271 O\n0.595210 0.778224 0.949380 O\n0.594988 0.816935 0.217318 O\n0.595111 0.817165 0.717355 O\n0.405007 0.183068 0.217317 O\n0.404882 0.182834 0.717355 O\n0.404551 0.221706 0.449271 O\n0.404790 0.221787 0.949378 O\n0.816996 0.594946 0.116030 O\n0.817042 0.595085 0.615962 O\n0.777921 0.594876 0.383930 O\n0.778292 0.595456 0.884064 O\n0.817283 0.221651 0.050699 O\n0.817185 0.221833 0.550613 O\n0.778038 0.182595 0.282678 O\n0.778239 0.182794 0.782709 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
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"density_atomic": 0.06609660524161247,
"volume": 635.4335422594146,
"volume_molar": 9.111119607408579,
"formula_full": "Li6 Fe6 P6 O24",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -314.86769233,
"energy_per_atom": -7.496849817380952,
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"updated_at": "2021-11-28T01:34:25.220000Z",
"spacegroup": 180
}
]
}