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{
"id": "mp-8884",
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{
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"structure_string": "Pd4 Xe8 F64\n1.0\n9.561171 0.000000 0.000000\n0.000000 9.625573 0.000000\n0.000000 0.000000 13.142487\nPd Xe F\n4 8 64\ndirect\n0.675859 0.248676 0.242096 Pd\n0.824141 0.748676 0.242096 Pd\n0.324141 0.748676 0.757904 Pd\n0.175859 0.248676 0.757904 Pd\n0.967335 0.967548 0.878225 Xe\n0.510714 0.025470 0.614510 Xe\n0.467335 0.967548 0.121775 Xe\n0.989286 0.525470 0.614510 Xe\n0.032665 0.467548 0.121775 Xe\n0.010714 0.025470 0.385490 Xe\n0.532665 0.467548 0.878225 Xe\n0.489286 0.525470 0.385490 Xe\n0.630031 0.399343 0.753605 F\n0.325441 0.582128 0.469120 F\n0.999984 0.768778 0.914072 F\n0.562088 0.477953 0.523183 F\n0.679444 0.337870 0.375663 F\n0.985499 0.504122 0.976877 F\n0.485499 0.504122 0.023123 F\n0.459519 0.610980 0.714890 F\n0.845120 0.660611 0.109428 F\n0.959519 0.610980 0.285110 F\n0.714934 0.415303 0.939888 F\n0.327836 0.115319 0.730096 F\n0.000016 0.268778 0.085928 F\n0.514501 0.004122 0.976877 F\n0.179444 0.337870 0.624337 F\n0.499984 0.768778 0.085928 F\n0.460952 0.220374 0.577140 F\n0.869969 0.899343 0.753605 F\n0.690956 0.890533 0.193185 F\n0.122170 0.850619 0.388295 F\n0.377830 0.350619 0.388295 F\n0.345120 0.660611 0.890572 F\n0.014501 0.004122 0.023123 F\n0.500016 0.268778 0.914072 F\n0.320556 0.837870 0.624337 F\n0.437912 0.977953 0.476817 F\n0.526280 0.380244 0.216440 F\n0.309044 0.390533 0.806815 F\n0.367272 0.600696 0.275784 F\n0.825441 0.582128 0.530880 F\n0.285066 0.915303 0.060112 F\n0.130031 0.399343 0.246395 F\n0.820556 0.837870 0.375663 F\n0.369969 0.899343 0.246395 F\n0.937912 0.977953 0.523183 F\n0.039048 0.720374 0.577140 F\n0.362685 0.146534 0.125417 F\n0.672164 0.615319 0.269904 F\n0.862685 0.146534 0.874583 F\n0.132728 0.100696 0.275784 F\n0.809044 0.390533 0.193185 F\n0.026280 0.380244 0.783560 F\n0.539048 0.720374 0.422860 F\n0.174559 0.082128 0.469120 F\n0.654880 0.160611 0.109428 F\n0.827836 0.115319 0.269904 F\n0.632728 0.100696 0.724216 F\n0.785066 0.915303 0.939888 F\n0.473720 0.880244 0.783560 F\n0.154880 0.160611 0.890572 F\n0.622170 0.850619 0.611705 F\n0.062088 0.477953 0.476817 F\n0.040481 0.110980 0.714890 F\n0.637315 0.646534 0.874583 F\n0.190956 0.890533 0.806815 F\n0.137315 0.646534 0.125417 F\n0.674559 0.082128 0.530880 F\n0.867272 0.600696 0.724216 F\n0.172164 0.615319 0.730096 F\n0.877830 0.350619 0.611705 F\n0.973720 0.880244 0.216440 F\n0.540481 0.110980 0.285110 F\n0.214934 0.415303 0.060112 F\n0.960952 0.220374 0.422860 F\n",
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{
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"created_at": "2022-09-04T14:42:45.948194Z",
"structure_string": "Li3 Co1\n1.0\n-1.905849 1.905849 3.876560\n1.905849 -1.905849 3.876560\n1.905849 1.905849 -3.876560\nLi Co\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n",
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{
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{
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"id": "mp-675786",
"created_at": "2022-09-04T14:44:59.391022Z",
"structure_string": "Cu3 Bi4 I16\n1.0\n4.335004 7.599949 0.000000\n-4.335004 7.599949 0.000000\n0.000000 4.690811 14.556332\nCu Bi I\n3 4 16\ndirect\n0.307239 0.307239 0.058292 Cu\n0.582592 0.582592 0.307583 Cu\n0.793434 0.793434 0.070872 Cu\n0.010502 0.010502 0.992299 Bi\n0.261473 0.261473 0.758875 Bi\n0.502183 0.994243 0.493911 Bi\n0.994243 0.502183 0.493911 Bi\n0.382851 0.382851 0.877035 I\n0.627898 0.627898 0.621217 I\n0.381222 0.874403 0.872673 I\n0.874403 0.381222 0.872673 I\n0.622098 0.120688 0.628580 I\n0.875853 0.875853 0.377424 I\n0.869329 0.869329 0.889086 I\n0.130176 0.130176 0.128848 I\n0.877014 0.366260 0.373778 I\n0.120688 0.622098 0.628580 I\n0.366260 0.877014 0.373778 I\n0.122160 0.122160 0.622525 I\n0.119115 0.619716 0.120557 I\n0.379333 0.379333 0.368958 I\n0.619716 0.119115 0.120557 I\n0.617717 0.617717 0.135486 I\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cu",
"Bi",
"I"
],
"chemical_system": "Bi-Cu-I",
"density": 5.292572656381985,
"density_atomic": 0.023979808331041793,
"volume": 959.1402767897259,
"volume_molar": 25.113381545274308,
"formula_full": "Cu3 Bi4 I16",
"formula_reduced": "Cu3(BiI4)4",
"formula_anonymous": "A3B4C16",
"energy": -66.202015,
"energy_per_atom": -2.8783484782608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.13801500000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.584000Z",
"spacegroup": 8
}
]
}