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{
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{
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{
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{
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"structure_string": "K4 Sr4 O6\n1.0\n7.159901 0.000000 0.000000\n0.000000 7.132275 0.000000\n0.000000 3.442248 6.279445\nK Sr O\n4 4 6\ndirect\n0.346347 0.092947 0.126980 K\n0.153653 0.592947 0.126980 K\n0.846347 0.407053 0.873020 K\n0.653653 0.907053 0.873020 K\n0.623406 0.424187 0.338363 Sr\n0.123406 0.075813 0.661637 Sr\n0.876594 0.924187 0.338363 Sr\n0.376594 0.575813 0.661637 Sr\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.921796 0.260699 0.351864 O\n0.421796 0.239301 0.648136 O\n0.578204 0.760699 0.351864 O\n0.078204 0.739301 0.648136 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Sr",
"O"
],
"chemical_system": "K-O-Sr",
"density": 3.121879415192686,
"density_atomic": 0.043658788223435704,
"volume": 320.66854279947484,
"volume_molar": 13.793650728875159,
"formula_full": "K4 Sr4 O6",
"formula_reduced": "K2Sr2O3",
"formula_anonymous": "A2B2C3",
"energy": -72.21656003,
"energy_per_atom": -5.158325716428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.09456003,
"band_gap": 2.1635,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.953000Z",
"spacegroup": 14
},
{
"id": "mp-1197254",
"created_at": "2022-09-04T14:39:37.238334Z",
"structure_string": "Ca12 Cu12 Ge12\n1.0\n4.360141 0.000000 0.000000\n0.000000 7.506762 0.000000\n0.000000 0.000000 21.471191\nCa Cu Ge\n12 12 12\ndirect\n0.264258 0.715466 0.498529 Ca\n0.764258 0.284534 0.501471 Ca\n0.764258 0.215466 0.001471 Ca\n0.264258 0.784534 0.998529 Ca\n0.761741 0.206695 0.666228 Ca\n0.261741 0.793305 0.333772 Ca\n0.261741 0.706695 0.833772 Ca\n0.761741 0.293305 0.166228 Ca\n0.259858 0.794423 0.667107 Ca\n0.759858 0.205577 0.332893 Ca\n0.759858 0.294423 0.832893 Ca\n0.259858 0.705577 0.167107 Ca\n0.750505 0.584058 0.596941 Cu\n0.250505 0.415942 0.403059 Cu\n0.250505 0.084058 0.903059 Cu\n0.750505 0.915942 0.096941 Cu\n0.754476 0.587339 0.735397 Cu\n0.254476 0.412661 0.264603 Cu\n0.254476 0.087339 0.764603 Cu\n0.754476 0.912661 0.235397 Cu\n0.254665 0.078441 0.563077 Cu\n0.754665 0.921559 0.436923 Cu\n0.754665 0.578441 0.936923 Cu\n0.254665 0.421559 0.063077 Cu\n0.254196 0.419704 0.729628 Ge\n0.754196 0.580296 0.270372 Ge\n0.754196 0.919704 0.770372 Ge\n0.254196 0.080296 0.229628 Ge\n0.755497 0.908585 0.569780 Ge\n0.255497 0.091415 0.430220 Ge\n0.255497 0.408585 0.930220 Ge\n0.755497 0.591415 0.069780 Ge\n0.254803 0.415257 0.601851 Ge\n0.754803 0.584743 0.398149 Ge\n0.754803 0.915257 0.898149 Ge\n0.254803 0.084743 0.101851 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"Ge"
],
"chemical_system": "Ca-Cu-Ge",
"density": 4.997866472054319,
"density_atomic": 0.05122632313710722,
"volume": 702.7636924798609,
"volume_molar": 11.755949658697435,
"formula_full": "Ca12 Cu12 Ge12",
"formula_reduced": "CaCuGe",
"formula_anonymous": "ABC",
"energy": -145.63017255,
"energy_per_atom": -4.045282570833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -145.63017255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.790000Z",
"spacegroup": 33
}
]
}