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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:21.252903Z",
"structure_string": "Sr2 Eu1 Ta1 Cu2 O8\n1.0\n2.775121 -2.784376 0.000000\n2.775121 2.784376 0.000000\n0.000000 0.000000 11.796913\nSr Eu Ta Cu O\n2 1 1 2 8\ndirect\n0.499489 0.499489 0.798966 Sr\n0.499489 0.499489 0.201034 Sr\n0.500341 0.500341 0.500000 Eu\n0.018937 0.018937 0.000000 Ta\n0.000475 0.000475 0.643970 Cu\n0.000475 0.000475 0.356030 Cu\n0.014964 0.014964 0.832100 O\n0.014964 0.014964 0.167900 O\n0.000243 0.500995 0.632053 O\n0.500995 0.000243 0.632053 O\n0.000243 0.500995 0.367947 O\n0.500995 0.000243 0.367947 O\n0.525562 0.050826 0.000000 O\n0.050826 0.525562 0.000000 O\n",
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{
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{
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{
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{
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{
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"Pa",
"In"
],
"chemical_system": "In-Pa",
"density": 9.219102444293616,
"density_atomic": 0.038588850681149985,
"volume": 103.65688351412689,
"volume_molar": 15.605908581624888,
"formula_full": "Pa1 In3",
"formula_reduced": "PaIn3",
"formula_anonymous": "AB3",
"energy": -18.23382967,
"energy_per_atom": -4.5584574175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.23382967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.049000Z",
"spacegroup": 221
},
{
"id": "mp-1028028",
"created_at": "2022-09-04T14:39:22.245793Z",
"structure_string": "Y1 Mg14 Sn1\n1.0\n6.460597 0.000000 -0.000000\n-3.230299 5.595041 0.000000\n0.000000 0.000000 10.498904\nY Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.173744 0.836872 0.125000 Mg\n0.163494 0.831746 0.625000 Mg\n0.663128 0.326256 0.125000 Mg\n0.668254 0.336506 0.625000 Mg\n0.663128 0.836872 0.125000 Mg\n0.668254 0.831746 0.625000 Mg\n0.333417 0.166583 0.376439 Mg\n0.333417 0.166583 0.873561 Mg\n0.333417 0.666835 0.376439 Mg\n0.333417 0.666835 0.873561 Mg\n0.833165 0.166583 0.376439 Mg\n0.833165 0.166583 0.873561 Mg\n0.833333 0.666667 0.367971 Mg\n0.833333 0.666667 0.882029 Mg\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn-Y",
"density": 2.3972829264303313,
"density_atomic": 0.042159950594080044,
"volume": 379.5070860981195,
"volume_molar": 14.284031824376969,
"formula_full": "Y1 Mg14 Sn1",
"formula_reduced": "YMg14Sn",
"formula_anonymous": "ABC14",
"energy": -33.36119019,
"energy_per_atom": -2.085074386875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.36119019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.870000Z",
"spacegroup": 187
}
]
}