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{
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{
"id": "mp-1013557",
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"structure_string": "Ba3 Sb1 N1\n1.0\n5.573581 0.000000 0.000000\n0.000000 5.573581 0.000000\n0.000000 0.000000 5.573581\nBa Sb N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:42:53.472675Z",
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{
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{
"id": "mp-1077953",
"created_at": "2022-09-04T14:43:08.371103Z",
"structure_string": "Eu4 As2 O1\n1.0\n-2.376695 2.376695 8.001877\n2.376695 -2.376695 8.001877\n2.376695 2.376695 -8.001877\nEu As O\n4 2 1\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.673808 0.673808 0.000000 Eu\n0.326192 0.326192 0.000000 Eu\n0.864683 0.864683 0.000000 As\n0.135317 0.135317 0.000000 As\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:43:08.374190Z",
"structure_string": "Ba4 Sr4 Eu4 Nb4 O24\n1.0\n8.522197 0.000000 0.000000\n0.000000 8.524025 0.000000\n0.000000 0.000000 8.541478\nBa Sr Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.749092 0.747381 0.749727 Eu\n0.250908 0.252619 0.749727 Eu\n0.250908 0.747381 0.250273 Eu\n0.749092 0.252619 0.250273 Eu\n0.249514 0.253671 0.250723 Nb\n0.750486 0.746329 0.250723 Nb\n0.750486 0.253671 0.749277 Nb\n0.249514 0.746329 0.749277 Nb\n0.016365 0.224289 0.276159 O\n0.983635 0.775711 0.276159 O\n0.983635 0.224289 0.723841 O\n0.016365 0.775711 0.723841 O\n0.273508 0.018488 0.221965 O\n0.273508 0.981512 0.778035 O\n0.726492 0.981512 0.221965 O\n0.726492 0.018488 0.778035 O\n0.214798 0.285453 0.017095 O\n0.785202 0.285453 0.982905 O\n0.214798 0.714547 0.982905 O\n0.785202 0.714547 0.017095 O\n0.481543 0.291053 0.213377 O\n0.518457 0.708947 0.213377 O\n0.518457 0.291053 0.786623 O\n0.481543 0.708947 0.786623 O\n0.215027 0.483384 0.292836 O\n0.215027 0.516616 0.707164 O\n0.784973 0.516616 0.292836 O\n0.784973 0.483384 0.707164 O\n0.290876 0.217622 0.481921 O\n0.709124 0.217622 0.518079 O\n0.290876 0.782378 0.518079 O\n0.709124 0.782378 0.481921 O\n",
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{
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"structure_string": "Na1 Mg14 B1\n1.0\n6.276989 -0.000000 0.000000\n-3.138494 5.436031 0.000000\n0.000000 -0.000000 10.385297\nNa Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Na\n0.172136 0.836067 0.125000 Mg\n0.160239 0.830119 0.625000 Mg\n0.663933 0.327864 0.125000 Mg\n0.669881 0.339761 0.625000 Mg\n0.663933 0.836067 0.125000 Mg\n0.669881 0.830119 0.625000 Mg\n0.328758 0.171242 0.393139 Mg\n0.328758 0.171242 0.856861 Mg\n0.328758 0.657516 0.393139 Mg\n0.328758 0.657516 0.856861 Mg\n0.842484 0.171242 0.393139 Mg\n0.842484 0.171242 0.856861 Mg\n0.833333 0.666667 0.369235 Mg\n0.833333 0.666667 0.880765 Mg\n0.166667 0.333333 0.625000 B\n",
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{
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"id": "mp-15819",
"created_at": "2022-09-04T14:43:08.419636Z",
"structure_string": "Mn6 Al18 Si2\n1.0\n3.741832 -6.481044 0.000000\n3.741832 6.481044 0.000000\n0.000000 0.000000 7.640311\nMn Al Si\n6 18 2\ndirect\n0.761501 0.880751 0.250000 Mn\n0.119249 0.880751 0.250000 Mn\n0.880751 0.761501 0.750000 Mn\n0.238499 0.119249 0.750000 Mn\n0.880751 0.119249 0.750000 Mn\n0.119249 0.238499 0.250000 Mn\n0.799683 0.200317 0.435812 Al\n0.799683 0.200317 0.064188 Al\n0.200317 0.799683 0.564188 Al\n0.200317 0.400634 0.564188 Al\n0.599366 0.799683 0.564188 Al\n0.400634 0.200317 0.064188 Al\n0.457374 0.914748 0.250000 Al\n0.542626 0.457374 0.750000 Al\n0.914748 0.457374 0.750000 Al\n0.799683 0.599366 0.064188 Al\n0.457374 0.542626 0.250000 Al\n0.542626 0.085252 0.750000 Al\n0.200317 0.400634 0.935812 Al\n0.085252 0.542626 0.250000 Al\n0.400634 0.200317 0.435812 Al\n0.599366 0.799683 0.935812 Al\n0.200317 0.799683 0.935812 Al\n0.799683 0.599366 0.435812 Al\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"Al",
"Si"
],
"chemical_system": "Al-Mn-Si",
"density": 3.905078233936871,
"density_atomic": 0.07016217777626328,
"volume": 370.5700253904621,
"volume_molar": 8.58317251668514,
"formula_full": "Mn6 Al18 Si2",
"formula_reduced": "Mn3Al9Si",
"formula_anonymous": "AB3C9",
"energy": -140.27261055,
"energy_per_atom": -5.395100405769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.41461055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3960184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.789000Z",
"spacegroup": 194
}
]
}