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{
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{
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{
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{
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"structure_string": "Sc7 C2 Cl10\n1.0\n1.762169 9.538577 0.000000\n-1.762169 9.538577 0.000000\n0.000000 2.178978 11.829264\nSc C Cl\n7 2 10\ndirect\n0.817441 0.817441 0.506331 Sc\n0.182559 0.182559 0.493669 Sc\n0.699864 0.699864 0.720658 Sc\n0.300136 0.300136 0.279342 Sc\n0.342227 0.342227 0.727834 Sc\n0.657773 0.657773 0.272166 Sc\n0.000000 0.000000 0.000000 Sc\n0.260171 0.260171 0.623892 C\n0.739829 0.739829 0.376108 C\n0.453238 0.453238 0.879755 Cl\n0.546762 0.546762 0.120245 Cl\n0.785761 0.785761 0.869160 Cl\n0.214239 0.214239 0.130840 Cl\n0.122355 0.122355 0.865619 Cl\n0.075708 0.075708 0.374360 Cl\n0.924292 0.924292 0.625640 Cl\n0.401704 0.401704 0.385493 Cl\n0.598296 0.598296 0.614507 Cl\n0.877645 0.877645 0.134381 Cl\n",
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{
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"structure_string": "Co4 Cu2 O8\n1.0\n0.000000 4.147181 4.147181\n4.147181 0.000000 4.147181\n4.147181 4.147181 0.000000\nCo Cu O\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.386083 0.386083 0.386083 O\n0.841752 0.386083 0.386083 O\n0.386083 0.386083 0.841752 O\n0.386083 0.841752 0.386083 O\n0.863917 0.408248 0.863917 O\n0.863917 0.863917 0.408248 O\n0.408248 0.863917 0.863917 O\n0.863917 0.863917 0.863917 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:08.172690Z",
"structure_string": "Rb4 V4 O4 F12\n1.0\n0.000000 -0.000001 3.951729\n6.916276 0.000111 0.000000\n0.000243 15.179115 -0.000002\nRb V O F\n4 4 4 12\ndirect\n0.999998 0.690057 0.834297 Rb\n0.000000 0.309981 0.165674 Rb\n0.000006 0.190091 0.665700 Rb\n0.000003 0.810021 0.334306 Rb\n0.500000 0.657795 0.586132 V\n0.499999 0.342313 0.413854 V\n0.500002 0.157698 0.913887 V\n0.499998 0.842093 0.086143 V\n0.500004 0.891077 0.605595 O\n0.499999 0.109033 0.394389 O\n0.500003 0.390993 0.894419 O\n0.500002 0.608813 0.105610 O\n0.499999 0.651436 0.455027 F\n0.500000 0.348697 0.544957 F\n0.500000 0.151309 0.044980 F\n0.499997 0.848564 0.955057 F\n0.499997 0.542042 0.701327 F\n0.500001 0.458101 0.298668 F\n0.500001 0.041999 0.798682 F\n0.499996 0.957930 0.201300 F\n0.999999 0.614356 0.584994 F\n0.000000 0.385757 0.414991 F\n0.999999 0.114286 0.915006 F\n0.999997 0.885559 0.085007 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"V",
"O",
"F"
],
"chemical_system": "F-O-Rb-V",
"density": 3.3526479608302284,
"density_atomic": 0.057850260726432616,
"volume": 414.86416307600246,
"volume_molar": 10.409876609680339,
"formula_full": "Rb4 V4 O4 F12",
"formula_reduced": "RbVOF3",
"formula_anonymous": "ABCD3",
"energy": -154.38326119,
"energy_per_atom": -6.432635882916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.29126119,
"band_gap": 2.731,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9851494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.939000Z",
"spacegroup": 55
},
{
"id": "mp-685977",
"created_at": "2022-09-04T14:46:08.189134Z",
"structure_string": "Gd5 Ag1 Se8\n1.0\n-4.379378 4.379378 4.427722\n4.379378 -4.379378 4.427722\n4.379378 4.379378 -4.427722\nGd Ag Se\n5 1 8\ndirect\n0.367239 0.988720 0.116095 Gd\n0.011280 0.127375 0.378519 Gd\n0.872625 0.251144 0.883905 Gd\n0.500000 0.500000 0.000000 Gd\n0.748856 0.632761 0.621481 Gd\n0.250000 0.750000 0.500000 Ag\n0.618303 0.869095 0.889009 Se\n0.130905 0.019914 0.749208 Se\n0.270706 0.381697 0.250792 Se\n0.490428 0.247985 0.608379 Se\n0.117950 0.509572 0.757557 Se\n0.752015 0.360394 0.242443 Se\n0.980086 0.729294 0.110991 Se\n0.639606 0.882050 0.391621 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"Ag",
"Se"
],
"chemical_system": "Ag-Gd-Se",
"density": 7.45900664967894,
"density_atomic": 0.041215714624340205,
"volume": 339.6762649295958,
"volume_molar": 14.61127343026484,
"formula_full": "Gd5 Ag1 Se8",
"formula_reduced": "Gd5AgSe8",
"formula_anonymous": "AB5C8",
"energy": -128.35382106,
"energy_per_atom": -9.168130075714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.57782106,
"band_gap": 0.9084000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.623000Z",
"spacegroup": 82
}
]
}