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{
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"structure_string": "Mn3 Ga1\n1.0\n-1.843708 -1.843708 0.000000\n0.000000 1.843708 -1.843708\n3.527869 -5.371577 -5.371577\nMn Ga\n3 1\ndirect\n0.493290 0.246645 0.260064 Mn\n0.000000 0.500000 0.500000 Mn\n0.506710 0.753355 0.739936 Mn\n0.000000 0.000000 0.000000 Ga\n",
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{
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{
"id": "mp-1186015",
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"structure_string": "Mn1 Zn1 Pt2\n1.0\n0.000000 3.096868 3.096868\n3.096868 0.000000 3.096868\n3.096868 3.096868 0.000000\nMn Zn Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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{
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"created_at": "2022-09-04T14:46:26.649718Z",
"structure_string": "Mg4 As8 Xe16 F80\n1.0\n8.967333 0.000000 0.000000\n0.000000 15.007821 0.000000\n0.000000 0.000000 15.841482\nMg As Xe F\n4 8 16 80\ndirect\n0.147663 0.479878 0.126446 Mg\n0.352337 0.520122 0.626446 Mg\n0.852337 0.979878 0.373554 Mg\n0.647663 0.020122 0.873554 Mg\n0.001309 0.965686 0.984376 As\n0.998691 0.465686 0.515624 As\n0.317763 0.731302 0.750168 As\n0.501309 0.534314 0.015624 As\n0.817763 0.768698 0.249832 As\n0.182237 0.268698 0.250168 As\n0.498691 0.034314 0.484376 As\n0.682237 0.231302 0.749832 As\n0.497813 0.838353 0.017028 Xe\n0.002187 0.161647 0.517028 Xe\n0.287243 0.659497 0.276861 Xe\n0.997813 0.661647 0.982972 Xe\n0.405186 0.178124 0.989563 Xe\n0.712757 0.159497 0.223139 Xe\n0.905186 0.321876 0.010437 Xe\n0.094814 0.821876 0.489563 Xe\n0.594814 0.678124 0.510437 Xe\n0.212757 0.340503 0.776861 Xe\n0.787243 0.840503 0.723139 Xe\n0.236717 0.988107 0.235165 Xe\n0.263283 0.011893 0.735165 Xe\n0.763283 0.488107 0.264835 Xe\n0.736717 0.511893 0.764835 Xe\n0.502187 0.338353 0.482972 Xe\n0.981094 0.818536 0.209840 F\n0.027330 0.531110 0.424773 F\n0.929282 0.701292 0.316792 F\n0.095999 0.993771 0.649957 F\n0.760939 0.027912 0.267674 F\n0.327966 0.783574 0.323095 F\n0.126163 0.385628 0.478209 F\n0.613177 0.289658 0.381497 F\n0.681550 0.146622 0.835211 F\n0.021092 0.904919 0.889527 F\n0.658047 0.721197 0.297496 F\n0.232156 0.714598 0.495132 F\n0.051273 0.435086 0.017955 F\n0.935532 0.471814 0.172723 F\n0.448727 0.564914 0.517955 F\n0.429282 0.798708 0.683208 F\n0.113177 0.210342 0.618503 F\n0.319011 0.812847 0.830038 F\n0.389498 0.392839 0.591668 F\n0.294879 0.340689 0.309375 F\n0.435532 0.028186 0.827277 F\n0.889498 0.107161 0.408332 F\n0.879593 0.548885 0.556841 F\n0.818450 0.853378 0.335211 F\n0.472670 0.468890 0.924773 F\n0.972670 0.031110 0.075227 F\n0.064468 0.971814 0.327277 F\n0.527330 0.968890 0.575227 F\n0.518906 0.181464 0.709840 F\n0.656105 0.974692 0.434493 F\n0.120407 0.048885 0.943159 F\n0.672034 0.283574 0.176905 F\n0.847425 0.409341 0.468584 F\n0.652575 0.590659 0.968584 F\n0.595999 0.506229 0.350043 F\n0.841953 0.278803 0.797496 F\n0.551273 0.064914 0.982045 F\n0.152575 0.909341 0.031416 F\n0.379593 0.951115 0.443159 F\n0.819011 0.687153 0.169962 F\n0.705121 0.840689 0.190625 F\n0.404001 0.006229 0.149957 F\n0.794879 0.159311 0.690625 F\n0.680989 0.312847 0.669962 F\n0.386823 0.789658 0.118503 F\n0.873837 0.885628 0.021791 F\n0.948727 0.935086 0.482045 F\n0.205121 0.659311 0.809375 F\n0.610502 0.892839 0.908332 F\n0.767844 0.214598 0.004868 F\n0.018906 0.318536 0.290160 F\n0.904001 0.493771 0.850043 F\n0.343895 0.474692 0.065507 F\n0.347425 0.090659 0.531416 F\n0.521092 0.595081 0.110473 F\n0.886823 0.710342 0.881497 F\n0.110502 0.607161 0.091668 F\n0.239061 0.527912 0.232326 F\n0.341953 0.221197 0.202504 F\n0.978908 0.404919 0.610473 F\n0.180989 0.187153 0.330038 F\n0.626163 0.114372 0.521791 F\n0.260939 0.472088 0.732326 F\n0.373837 0.614372 0.978209 F\n0.843895 0.025308 0.934493 F\n0.570718 0.298708 0.816792 F\n0.564468 0.528186 0.672723 F\n0.739061 0.972088 0.767674 F\n0.156105 0.525308 0.565507 F\n0.172034 0.216426 0.823095 F\n0.620407 0.451115 0.056841 F\n0.318450 0.646622 0.664789 F\n0.267844 0.285402 0.995132 F\n0.070718 0.201292 0.183208 F\n0.181550 0.353378 0.164789 F\n0.732156 0.785402 0.504868 F\n0.158047 0.778803 0.702504 F\n0.481094 0.681464 0.790160 F\n0.478908 0.095081 0.389527 F\n0.827966 0.716426 0.676905 F\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mg",
"As",
"Xe",
"F"
],
"chemical_system": "As-F-Mg-Xe",
"density": 3.362558096213023,
"density_atomic": 0.050657879733407275,
"volume": 2131.948683370919,
"volume_molar": 11.887865800329948,
"formula_full": "Mg4 As8 Xe16 F80",
"formula_reduced": "MgAs2(XeF5)4",
"formula_anonymous": "AB2C4D20",
"energy": -399.99382703,
"energy_per_atom": -3.703646546574074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.03382703,
"band_gap": 2.878,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5539216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.086000Z",
"spacegroup": 19
},
{
"id": "mp-1226622",
"created_at": "2022-09-04T14:46:26.519223Z",
"structure_string": "Ce2 Ga2 Ag2\n1.0\n2.337249 5.259917 0.000000\n-2.337249 5.259917 0.000000\n0.000000 4.883091 5.455472\nCe Ga Ag\n2 2 2\ndirect\n0.531948 0.531948 0.709477 Ce\n0.468052 0.468052 0.290523 Ce\n0.841250 0.841250 0.111634 Ga\n0.158750 0.158750 0.888366 Ga\n0.172302 0.172302 0.276117 Ag\n0.827698 0.827698 0.723883 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.866108810409565,
"density_atomic": 0.044730633589165965,
"volume": 134.13626230085944,
"volume_molar": 13.463124209934286,
"formula_full": "Ce2 Ga2 Ag2",
"formula_reduced": "CeGaAg",
"formula_anonymous": "ABC",
"energy": -25.87620792,
"energy_per_atom": -4.3127013199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.87620792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3314632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.056000Z",
"spacegroup": 12
}
]
}