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{
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{
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{
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"structure_string": "Mn3 Sn1 N1\n1.0\n3.878941 0.000000 0.000000\n0.000000 3.878941 0.000000\n0.000000 0.000000 3.878941\nMn Sn N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 N\n",
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{
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"formula_full": "U2 Al40 Cr4",
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{
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"created_at": "2022-09-04T14:46:09.559126Z",
"structure_string": "Ta2 Se4\n1.0\n1.737111 -3.008764 0.000000\n1.737111 3.008764 0.000000\n0.000000 0.000000 13.703180\nTa Se\n2 4\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.333333 0.666667 0.372816 Se\n0.666667 0.333333 0.627184 Se\n0.666667 0.333333 0.872816 Se\n0.333333 0.666667 0.127184 Se\n",
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{
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{
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"id": "mp-863429",
"created_at": "2022-09-04T14:46:09.579630Z",
"structure_string": "Cu2 H20 Se2 O18\n1.0\n6.128780 0.019317 0.009723\n1.862556 5.910884 0.011169\n1.509332 2.078959 10.715037\nCu H Se O\n2 20 2 18\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.075579 0.598348 0.104634 H\n0.174653 0.314338 0.124233 H\n0.181342 0.325736 0.377210 H\n0.160969 0.410341 0.620015 H\n0.185384 0.595714 0.691541 H\n0.432046 0.311000 0.301976 H\n0.263417 0.728887 0.490422 H\n0.265349 0.901016 0.355687 H\n0.343746 0.857992 0.115973 H\n0.377883 0.206152 0.906593 H\n0.622117 0.793848 0.093407 H\n0.656254 0.142008 0.884027 H\n0.734651 0.098984 0.644313 H\n0.736583 0.271113 0.509578 H\n0.567954 0.689000 0.698024 H\n0.814616 0.404286 0.308459 H\n0.839031 0.589659 0.379985 H\n0.818658 0.674265 0.622790 H\n0.825347 0.685662 0.875767 H\n0.924421 0.401652 0.895366 H\n0.118472 0.997122 0.784452 Se\n0.881528 0.002878 0.215548 Se\n0.150640 0.032655 0.198672 O\n0.170336 0.123310 0.637348 O\n0.213898 0.463048 0.098939 O\n0.132158 0.160839 0.884248 O\n0.121687 0.580345 0.617733 O\n0.349662 0.293305 0.385506 O\n0.355191 0.818036 0.428596 O\n0.302043 0.731841 0.811868 O\n0.482317 0.763125 0.072811 O\n0.517683 0.236875 0.927189 O\n0.697957 0.268159 0.188132 O\n0.644809 0.181964 0.571404 O\n0.650338 0.706695 0.614494 O\n0.878313 0.419655 0.382267 O\n0.867842 0.839161 0.115751 O\n0.786102 0.536952 0.901061 O\n0.829664 0.876690 0.362652 O\n0.849360 0.967345 0.801328 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se",
"density": 2.541244205944265,
"density_atomic": 0.10836143256436988,
"volume": 387.5917750999717,
"volume_molar": 5.557457683500697,
"formula_full": "Cu2 H20 Se2 O18",
"formula_reduced": "CuH10SeO9",
"formula_anonymous": "ABC9D10",
"energy": -222.33447395,
"energy_per_atom": -5.293677951190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.96847395,
"band_gap": 0.0962,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.843000Z",
"spacegroup": 2
},
{
"id": "mp-652548",
"created_at": "2022-09-04T14:46:09.585795Z",
"structure_string": "Mg4 Mn12 Cu8 O32\n1.0\n8.455198 0.000000 0.000000\n0.000000 8.455198 0.000000\n0.000000 0.000000 8.455198\nMg Mn Cu O\n4 12 8 32\ndirect\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.875000 0.375000 0.125000 Mg\n0.625000 0.625000 0.625000 Mg\n0.871393 0.125000 0.378607 Mn\n0.375000 0.621393 0.371393 Mn\n0.875000 0.878607 0.628607 Mn\n0.371393 0.375000 0.621393 Mn\n0.121393 0.128607 0.625000 Mn\n0.128607 0.625000 0.121393 Mn\n0.621393 0.371393 0.375000 Mn\n0.628607 0.875000 0.878607 Mn\n0.125000 0.378607 0.871393 Mn\n0.625000 0.121393 0.128607 Mn\n0.378607 0.871393 0.125000 Mn\n0.878607 0.628607 0.875000 Mn\n0.993184 0.506816 0.493184 Cu\n0.743184 0.256816 0.756816 Cu\n0.256816 0.756816 0.743184 Cu\n0.006816 0.006816 0.006816 Cu\n0.506816 0.493184 0.993184 Cu\n0.756816 0.743184 0.256816 Cu\n0.493184 0.993184 0.506816 Cu\n0.243184 0.243184 0.243184 Cu\n0.109899 0.896813 0.621856 O\n0.603187 0.378144 0.609899 O\n0.146813 0.859899 0.128144 O\n0.896813 0.621856 0.109899 O\n0.859899 0.128144 0.146813 O\n0.103187 0.121856 0.390101 O\n0.871856 0.646813 0.640101 O\n0.121856 0.390101 0.103187 O\n0.133368 0.366632 0.633368 O\n0.646813 0.640101 0.871856 O\n0.383368 0.383368 0.383368 O\n0.883368 0.116632 0.616632 O\n0.366632 0.633368 0.133368 O\n0.378144 0.609899 0.603187 O\n0.890101 0.396813 0.878144 O\n0.621856 0.109899 0.896813 O\n0.640101 0.871856 0.646813 O\n0.616632 0.883368 0.116632 O\n0.116632 0.616632 0.883368 O\n0.853187 0.359899 0.371856 O\n0.609899 0.603187 0.378144 O\n0.878144 0.890101 0.396813 O\n0.633368 0.133368 0.366632 O\n0.866632 0.866632 0.866632 O\n0.140101 0.628144 0.353187 O\n0.396813 0.878144 0.890101 O\n0.359899 0.371856 0.853187 O\n0.371856 0.853187 0.359899 O\n0.628144 0.353187 0.140101 O\n0.128144 0.146813 0.859899 O\n0.353187 0.140101 0.628144 O\n0.390101 0.103187 0.121856 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-Mn-O",
"density": 4.881153779395363,
"density_atomic": 0.09264386829880847,
"volume": 604.465260662267,
"volume_molar": 6.5003122932826125,
"formula_full": "Mg4 Mn12 Cu8 O32",
"formula_reduced": "MgMn3(CuO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -409.82511129,
"energy_per_atom": -7.31830555875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.82511129,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0027971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.531000Z",
"spacegroup": 212
}
]
}