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{
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{
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{
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"structure_string": "Ag8 B32 O52\n1.0\n8.849248 0.000000 0.000000\n0.000000 6.702293 0.000000\n0.000000 0.016505 17.773539\nAg B O\n8 32 52\ndirect\n0.985833 0.926034 0.617336 Ag\n0.060697 0.469495 0.905424 Ag\n0.439303 0.469495 0.405424 Ag\n0.485833 0.073966 0.882664 Ag\n0.514167 0.926034 0.117336 Ag\n0.939303 0.530505 0.094576 Ag\n0.014167 0.073966 0.382664 Ag\n0.560697 0.530505 0.594576 Ag\n0.808280 0.026371 0.229941 B\n0.631578 0.996912 0.592237 B\n0.067561 0.978843 0.189994 B\n0.731400 0.231784 0.496079 B\n0.691720 0.026371 0.729941 B\n0.268600 0.768216 0.503921 B\n0.131578 0.003088 0.907763 B\n0.368422 0.003088 0.407763 B\n0.761955 0.534154 0.769991 B\n0.198265 0.465578 0.592434 B\n0.261955 0.465846 0.730009 B\n0.698265 0.534422 0.907566 B\n0.801735 0.534422 0.407566 B\n0.271622 0.127463 0.019667 B\n0.567561 0.021157 0.310006 B\n0.228378 0.127463 0.519667 B\n0.191720 0.973629 0.770059 B\n0.868422 0.996912 0.092237 B\n0.231400 0.768216 0.003921 B\n0.238045 0.465846 0.230009 B\n0.495827 0.515142 0.190747 B\n0.768600 0.231784 0.996079 B\n0.738045 0.534154 0.269991 B\n0.995827 0.484858 0.309253 B\n0.004173 0.515142 0.690747 B\n0.301735 0.465578 0.092434 B\n0.771622 0.872537 0.480333 B\n0.504173 0.484858 0.809253 B\n0.308280 0.973629 0.270059 B\n0.932439 0.021157 0.810006 B\n0.728378 0.872537 0.980333 B\n0.432439 0.978843 0.689994 B\n0.852843 0.535826 0.707071 O\n0.782771 0.048794 0.791785 O\n0.819866 0.835372 0.041412 O\n0.607031 0.533249 0.752480 O\n0.740614 0.000564 0.658281 O\n0.759386 0.000564 0.158281 O\n0.551310 0.453780 0.881219 O\n0.265853 0.580638 0.531750 O\n0.963402 0.031026 0.245920 O\n0.478200 0.952308 0.618146 O\n0.319866 0.164628 0.458588 O\n0.689580 0.535068 0.342458 O\n0.818639 0.073763 0.468120 O\n0.765853 0.419362 0.968250 O\n0.021800 0.952308 0.118146 O\n0.217229 0.951206 0.208215 O\n0.681361 0.073763 0.968120 O\n0.282771 0.951206 0.708215 O\n0.189580 0.464932 0.157542 O\n0.147157 0.464174 0.292929 O\n0.180134 0.164628 0.958588 O\n0.259386 0.999436 0.341719 O\n0.647157 0.535826 0.207071 O\n0.672513 0.741027 0.930573 O\n0.392969 0.466751 0.247520 O\n0.810420 0.535068 0.842458 O\n0.362734 0.806136 0.443894 O\n0.327487 0.258973 0.069427 O\n0.107031 0.466751 0.747520 O\n0.827487 0.741027 0.430573 O\n0.463402 0.968974 0.254080 O\n0.137266 0.806136 0.943894 O\n0.181361 0.926237 0.531880 O\n0.948690 0.453780 0.381219 O\n0.036598 0.968974 0.754080 O\n0.521800 0.047692 0.381854 O\n0.051310 0.546220 0.618781 O\n0.637266 0.193864 0.556106 O\n0.680134 0.835372 0.541412 O\n0.234147 0.580638 0.031750 O\n0.172513 0.258973 0.569427 O\n0.310420 0.464932 0.657542 O\n0.734147 0.419362 0.468250 O\n0.536598 0.031026 0.745920 O\n0.862734 0.193864 0.056106 O\n0.978200 0.047692 0.881854 O\n0.448690 0.546220 0.118781 O\n0.318639 0.926237 0.031880 O\n0.352843 0.464174 0.792929 O\n0.717229 0.048794 0.291785 O\n0.892969 0.533249 0.252480 O\n0.240614 0.999436 0.841719 O\n",
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"density": 3.2148446064341942,
"density_atomic": 0.08727385098951546,
"volume": 1054.1530934741531,
"volume_molar": 6.900280773359552,
"formula_full": "Ag8 B32 O52",
"formula_reduced": "Ag2B8O13",
"formula_anonymous": "A2B8C13",
"energy": -724.7583362,
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"updated_at": "2021-11-28T01:37:06.389000Z",
"spacegroup": 14
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{
"id": "mp-1097159",
"created_at": "2022-09-04T14:45:37.235024Z",
"structure_string": "Zr2 Tc1 Pt1\n1.0\n-4.689642 5.586542 7.923313\n4.689642 -5.586542 7.923313\n4.689642 5.586542 -7.923313\nZr Tc Pt\n2 1 1\ndirect\n0.000000 0.237593 0.237593 Zr\n0.000000 0.762407 0.762407 Zr\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Pt\n",
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"updated_at": "2021-11-28T01:37:10.505000Z",
"spacegroup": 71
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{
"id": "mp-1188611",
"created_at": "2022-09-04T14:45:37.371949Z",
"structure_string": "Er1 Fe4 Cu3 O12\n1.0\n-3.727946 3.727946 3.727946\n3.727946 -3.727946 3.727946\n3.727946 3.727946 -3.727946\nEr Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.164399 0.857825 0.693427 O\n0.835601 0.142175 0.306573 O\n0.835601 0.529028 0.693427 O\n0.164399 0.470972 0.306573 O\n0.857825 0.693427 0.164399 O\n0.142175 0.306573 0.835601 O\n0.529028 0.693427 0.835601 O\n0.470972 0.306573 0.164399 O\n0.693427 0.164399 0.857825 O\n0.306573 0.835601 0.142175 O\n0.693427 0.835601 0.529028 O\n0.306573 0.164399 0.470972 O\n",
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"density": 6.195998680986715,
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"volume": 207.2377316448176,
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"formula_full": "Er1 Fe4 Cu3 O12",
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{
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{
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{
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{
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"structure_string": "K2 In1 Hg1 Br6\n1.0\n0.000000 5.665119 5.665119\n5.665119 0.000000 5.665119\n5.665119 5.665119 0.000000\nK In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.757234 0.242766 0.242766 Br\n0.242766 0.242766 0.757234 Br\n0.242766 0.757234 0.757234 Br\n0.242766 0.757234 0.242766 Br\n0.757234 0.242766 0.757234 Br\n0.757234 0.757234 0.242766 Br\n",
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{
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"structure_string": "Sr4 Cr4 O16\n1.0\n9.668895 1.340105 0.000000\n-1.151297 6.290375 0.000000\n0.000000 0.000000 7.600817\nSr Cr O\n4 4 16\ndirect\n0.361376 0.167419 0.092803 Sr\n0.138624 0.832581 0.592803 Sr\n0.638624 0.832581 0.907197 Sr\n0.861376 0.167419 0.407197 Sr\n0.265424 0.685088 0.105355 Cr\n0.234576 0.314912 0.605355 Cr\n0.734576 0.314912 0.894645 Cr\n0.765424 0.685088 0.394645 Cr\n0.245273 0.459073 0.266629 O\n0.254727 0.540927 0.766629 O\n0.754727 0.540927 0.733371 O\n0.745273 0.459073 0.233371 O\n0.431789 0.792292 0.071538 O\n0.068211 0.207708 0.571538 O\n0.568211 0.207708 0.928462 O\n0.931789 0.792292 0.428462 O\n0.669159 0.900679 0.377597 O\n0.830841 0.099321 0.877597 O\n0.330841 0.099321 0.622403 O\n0.169159 0.900679 0.122403 O\n0.726435 0.463174 0.555607 O\n0.773565 0.536826 0.055607 O\n0.273565 0.536826 0.444393 O\n0.226435 0.463174 0.944393 O\n",
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"formula_full": "Sr4 Cr4 O16",
"formula_reduced": "SrCrO4",
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"energy_uncorrected": -153.51247253,
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"updated_at": "2021-11-28T01:37:02.438000Z",
"spacegroup": 14
},
{
"id": "mp-1075191",
"created_at": "2022-09-04T14:45:37.259617Z",
"structure_string": "Mg6 Si8\n1.0\n-5.972665 0.000000 0.000000\n1.683720 6.528867 0.000000\n-0.058946 -3.158305 -6.697039\nMg Si\n6 8\ndirect\n0.024155 0.920063 0.459323 Mg\n0.399995 0.812564 0.682846 Mg\n0.622844 0.595185 0.936241 Mg\n0.245870 0.248905 0.010874 Mg\n0.850398 0.462135 0.515704 Mg\n0.187887 0.798693 0.054034 Mg\n0.207745 0.401590 0.708542 Si\n0.812406 0.217094 0.755968 Si\n0.881853 0.476358 0.156281 Si\n0.541558 0.596465 0.308083 Si\n0.887143 0.892088 0.811874 Si\n0.347184 0.249181 0.384551 Si\n0.588260 0.998837 0.380122 Si\n0.656053 0.077292 0.082227 Si\n",
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.355943733172326,
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"volume": 261.1492639061383,
"volume_molar": 11.233411618665373,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
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"spacegroup": 1
},
{
"id": "mp-753945",
"created_at": "2022-09-04T14:45:37.343233Z",
"structure_string": "Cl4 O4 F12\n1.0\n4.972977 0.000000 0.000000\n-0.073792 7.977087 0.000000\n-0.018748 -1.736773 7.786166\nCl O F\n4 4 12\ndirect\n0.512487 0.719873 0.742269 Cl\n0.019509 0.838261 0.183314 Cl\n0.980491 0.161739 0.816686 Cl\n0.487513 0.280127 0.257731 Cl\n0.641844 0.571019 0.768271 O\n0.175699 0.840698 0.332270 O\n0.824301 0.159302 0.667730 O\n0.358156 0.428981 0.231729 O\n0.763560 0.876507 0.868491 F\n0.642580 0.770484 0.567050 F\n0.753001 0.292464 0.969976 F\n0.742112 0.961756 0.286093 F\n0.243344 0.622350 0.614342 F\n0.180331 0.334648 0.843484 F\n0.819669 0.665352 0.156516 F\n0.756656 0.377650 0.385658 F\n0.246999 0.707536 0.030024 F\n0.257888 0.038244 0.713907 F\n0.357420 0.229516 0.432950 F\n0.236440 0.123493 0.131509 F\n",
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"elements": [
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"density": 2.3320863916685086,
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"updated_at": "2021-11-28T01:37:01.541000Z",
"spacegroup": 2
}
]
}