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"structure_string": "Mg4 Ag8 O16\n1.0\n5.577794 0.000189 0.001011\n-0.000419 6.343882 -0.035822\n0.002246 -0.061294 10.998132\nMg Ag O\n4 8 16\ndirect\n0.865065 0.249134 0.749947 Mg\n0.135236 0.750128 0.250139 Mg\n0.579735 0.250716 0.250278 Mg\n0.419159 0.749649 0.749675 Mg\n0.534958 0.749431 0.464787 Ag\n0.535615 0.751118 0.035409 Ag\n0.464517 0.250366 0.534926 Ag\n0.464898 0.249248 0.964839 Ag\n0.999910 0.499874 0.499969 Ag\n0.000457 0.000195 0.000108 Ag\n0.999948 0.000101 0.499906 Ag\n0.000394 0.499889 0.000113 Ag\n0.895273 0.743514 0.386164 O\n0.895733 0.757570 0.114137 O\n0.104963 0.256383 0.613833 O\n0.105383 0.242534 0.885847 O\n0.223090 0.744035 0.586033 O\n0.222348 0.756167 0.914491 O\n0.776111 0.255975 0.413946 O\n0.777799 0.244083 0.085635 O\n0.649173 0.501908 0.683797 O\n0.649309 0.997087 0.816261 O\n0.350511 0.002439 0.318571 O\n0.351048 0.498384 0.181283 O\n0.350466 0.497995 0.316151 O\n0.350390 0.002988 0.183824 O\n0.648728 0.997387 0.681463 O\n0.649783 0.501699 0.818470 O\n",
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"elements": [
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"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.189381172809303,
"density_atomic": 0.0719507323847463,
"volume": 389.15517704912287,
"volume_molar": 8.369811620259068,
"formula_full": "Mg4 Ag8 O16",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
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"is_stable": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:40.386000Z",
"spacegroup": 13
},
{
"id": "mp-1838903",
"created_at": "2022-09-04T14:39:09.506684Z",
"structure_string": "Ba2 Ca3 Tl2 Cr4 O12\n1.0\n3.940392 0.000000 -0.362843\n-0.033411 3.940250 -0.362843\n0.073954 0.074584 22.380403\nBa Ca Tl Cr O\n2 3 2 4 12\ndirect\n0.160818 0.160818 0.321634 Ba\n0.839182 0.839182 0.678366 Ba\n0.077089 0.077089 0.154177 Ca\n0.922911 0.922911 0.845823 Ca\n0.000000 0.000000 0.000000 Ca\n0.724170 0.724170 0.448339 Tl\n0.275830 0.275830 0.551661 Tl\n0.537767 0.537767 0.075534 Cr\n0.384614 0.384614 0.769227 Cr\n0.615386 0.615386 0.230773 Cr\n0.462233 0.462233 0.924466 Cr\n0.392828 0.892828 0.785656 O\n0.535321 0.035321 0.070643 O\n0.221652 0.221652 0.443304 O\n0.964679 0.464679 0.929357 O\n0.778348 0.778348 0.556696 O\n0.107172 0.607172 0.214344 O\n0.607172 0.107172 0.214344 O\n0.341352 0.341352 0.682705 O\n0.892828 0.392828 0.785656 O\n0.035321 0.535321 0.070643 O\n0.464679 0.964679 0.929357 O\n0.658648 0.658648 0.317295 O\n",
"nsites": 23,
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"elements": [
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"Tl",
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"O"
],
"chemical_system": "Ba-Ca-Cr-O-Tl",
"density": 5.7483760193139215,
"density_atomic": 0.06615006179287053,
"volume": 347.69430861633566,
"volume_molar": 9.103756817123713,
"formula_full": "Ba2 Ca3 Tl2 Cr4 O12",
"formula_reduced": "Ba2Ca3Tl2Cr4O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -165.87695263,
"energy_per_atom": -7.2120414186956525,
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"updated_at": "2021-11-28T01:34:34.684000Z",
"spacegroup": 139
},
{
"id": "mp-1216813",
"created_at": "2022-09-04T14:39:12.795561Z",
"structure_string": "Tm4 Al4 Ni4\n1.0\n2.671895 -4.560065 0.000000\n2.671895 4.560065 0.000000\n0.000000 0.000000 8.418195\nTm Al Ni\n4 4 4\ndirect\n0.332963 0.667037 0.206123 Tm\n0.669777 0.330223 0.323827 Tm\n0.669777 0.330223 0.676173 Tm\n0.332963 0.667037 0.793877 Tm\n0.995459 0.004541 0.263685 Al\n0.995459 0.004541 0.736315 Al\n0.832262 0.659129 0.000000 Al\n0.340871 0.167738 0.000000 Al\n0.832784 0.167216 0.000000 Ni\n0.170208 0.339827 0.500000 Ni\n0.660173 0.829792 0.500000 Ni\n0.167321 0.832679 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Ni-Tm",
"density": 8.244108440416749,
"density_atomic": 0.05849811182242499,
"volume": 205.13482617057485,
"volume_molar": 10.294589983144446,
"formula_full": "Tm4 Al4 Ni4",
"formula_reduced": "TmAlNi",
"formula_anonymous": "ABC",
"energy": -62.55187405,
"energy_per_atom": -5.212656170833333,
"energy_above_hull": null,
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"energy_uncorrected": -62.55187405,
"band_gap": 0.0,
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"total_magnetization": 0.0166179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.844000Z",
"spacegroup": 38
}
]
}