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{
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"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.456591 -0.172156 -0.088258\n-0.009961 10.427266 1.531990\n-0.380726 -0.162471 11.309258\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.199412 0.392663 0.296244 Mg\n0.964399 0.602943 0.179221 Au\n0.031697 0.971294 0.983369 Au\n0.012563 0.402044 0.828289 Au\n0.969040 0.040561 0.482543 Au\n0.759858 0.887209 0.258736 Se\n0.205979 0.690587 0.912453 Se\n0.842138 0.227942 0.086440 Se\n0.286397 0.134057 0.736327 Se\n0.311146 0.494943 0.679044 Cl\n0.697278 0.495015 0.342126 Cl\n0.306887 0.220009 0.450770 Cl\n0.648045 0.868057 0.527177 Cl\n0.704835 0.936566 0.102627 O\n0.723962 0.319231 0.953732 O\n0.085091 0.814178 0.274578 O\n0.135491 0.138038 0.044719 O\n0.091957 0.327441 0.151078 O\n0.924631 0.801738 0.917971 O\n0.307215 0.651050 0.061492 O\n0.990649 0.227052 0.768320 O\n0.867883 0.044255 0.305721 O\n0.929002 0.570912 0.886794 O\n0.356640 0.025888 0.863077 O\n0.050585 0.028828 0.663105 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.6114880124013835,
"density_atomic": 0.04749405617654945,
"volume": 526.3816572555439,
"volume_molar": 12.679777733899842,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.63170816,
"energy_per_atom": -4.8252683264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.93170816,
"band_gap": 0.906,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.024000Z",
"spacegroup": 1
},
{
"id": "mp-1518258",
"created_at": "2022-09-04T14:43:41.275525Z",
"structure_string": "Ba1 Na1 Nd1 W1 O6\n1.0\n0.000000 -4.288652 -4.288652\n4.288652 -0.000000 -4.288652\n4.288652 -4.288652 0.000000\nBa Na Nd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 -0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.728017 0.271983 0.271983 O\n0.271983 0.728017 0.728017 O\n0.728017 0.271983 0.728017 O\n0.271983 0.728017 0.271983 O\n0.728017 0.728017 0.271983 O\n0.271983 0.271983 0.728017 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Nd",
"W",
"O"
],
"chemical_system": "Ba-Na-Nd-O-W",
"density": 6.1512488631723485,
"density_atomic": 0.06338807790327011,
"volume": 157.75837240655804,
"volume_molar": 9.500431247007924,
"formula_full": "Ba1 Na1 Nd1 W1 O6",
"formula_reduced": "BaNaNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.0671148,
"energy_per_atom": -7.90671148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.5071148,
"band_gap": 2.8256999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.302000Z",
"spacegroup": 216
}
]
}