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{
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{
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{
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},
{
"id": "mp-567317",
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"structure_string": "Nd1 Al2 Ga2\n1.0\n-2.112835 2.112835 5.605056\n2.112835 -2.112835 5.605056\n2.112835 2.112835 -5.605056\nNd Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.611774 0.611774 0.000000 Ga\n0.388226 0.388226 0.000000 Ga\n",
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"formula_full": "Nd1 Al2 Ga2",
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"updated_at": "2021-11-28T01:35:12.125000Z",
"spacegroup": 139
},
{
"id": "mp-1220320",
"created_at": "2022-09-04T14:44:49.168722Z",
"structure_string": "Nd2 Al3 Ga1\n1.0\n4.934049 -2.832953 0.000000\n4.934049 2.832953 0.000000\n3.307471 0.000000 4.629374\nNd Al Ga\n2 3 1\ndirect\n0.124680 0.124680 0.124680 Nd\n0.875320 0.875320 0.875320 Nd\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Ga\n",
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"formula_full": "Nd2 Al3 Ga1",
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"formula_anonymous": "AB2C3",
"energy": -26.95244098,
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"updated_at": "2021-11-28T01:36:40.932000Z",
"spacegroup": 166
},
{
"id": "mp-1220742",
"created_at": "2022-09-04T14:44:18.281748Z",
"structure_string": "Nb12 Al3 Ga1\n1.0\n5.202498 0.000000 0.000000\n0.000000 5.203136 0.000000\n0.000000 0.000000 10.399058\nNb Al Ga\n12 3 1\ndirect\n0.500000 0.000000 0.374872 Nb\n0.500000 0.000000 0.874321 Nb\n0.750426 0.500000 0.000000 Nb\n0.748622 0.500000 0.500000 Nb\n0.000000 0.748701 0.249919 Nb\n0.000000 0.748701 0.750081 Nb\n0.500000 0.000000 0.125679 Nb\n0.500000 0.000000 0.625128 Nb\n0.249574 0.500000 0.000000 Nb\n0.251378 0.500000 0.500000 Nb\n0.000000 0.251299 0.249919 Nb\n0.000000 0.251299 0.750081 Nb\n0.500000 0.500000 0.249997 Al\n0.500000 0.500000 0.750003 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 16,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ga-Nb",
"density": 7.465438238420966,
"density_atomic": 0.0568393211800441,
"volume": 281.4952689058062,
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"formula_full": "Nb12 Al3 Ga1",
"formula_reduced": "Nb12Al3Ga",
"formula_anonymous": "AB3C12",
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"spacegroup": 47
},
{
"id": "mp-1220348",
"created_at": "2022-09-04T14:41:56.062212Z",
"structure_string": "Nb6 Al1 Ga1\n1.0\n5.200229 0.000000 0.000000\n0.000000 5.200229 0.000000\n0.000000 0.000000 5.200229\nNb Al Ga\n6 1 1\ndirect\n0.000000 0.500000 0.745468 Nb\n0.500000 0.254532 0.000000 Nb\n0.745468 0.000000 0.500000 Nb\n0.000000 0.500000 0.254532 Nb\n0.500000 0.745468 0.000000 Nb\n0.254532 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 8,
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"elements": [
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"density": 7.724213490019127,
"density_atomic": 0.05688825081081287,
"volume": 140.62657729809163,
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"formula_full": "Nb6 Al1 Ga1",
"formula_reduced": "Nb6AlGa",
"formula_anonymous": "ABC6",
"energy": -68.77635789,
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"updated_at": "2021-11-28T01:35:37.226000Z",
"spacegroup": 200
},
{
"id": "mp-1220675",
"created_at": "2022-09-04T14:43:08.340005Z",
"structure_string": "Nb2 Al3 Ga3\n1.0\n3.835008 0.000000 0.000000\n0.000000 3.835008 0.000000\n0.000000 0.000000 8.690630\nNb Al Ga\n2 3 3\ndirect\n0.500000 0.000000 0.749911 Nb\n0.000000 0.500000 0.250089 Nb\n0.000000 0.500000 0.751369 Al\n0.500000 0.000000 0.248631 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
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"formula_full": "Nb2 Al3 Ga3",
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"spacegroup": 115
},
{
"id": "mp-1181018",
"created_at": "2022-09-04T14:46:52.342063Z",
"structure_string": "Na1 Al12 Ga1 S4 O66\n1.0\n0.000000 7.813241 7.813241\n7.813241 0.000000 7.813241\n7.813241 7.813241 0.000000\nNa Al Ga S O\n1 12 1 4 66\ndirect\n0.000000 0.000000 0.000000 Na\n0.702484 0.702484 0.428984 Al\n0.702484 0.166049 0.428984 Al\n0.166049 0.702484 0.428984 Al\n0.702484 0.702484 0.166049 Al\n0.166049 0.702484 0.702484 Al\n0.702484 0.166049 0.702484 Al\n0.428984 0.166049 0.702484 Al\n0.428984 0.702484 0.702484 Al\n0.428984 0.702484 0.166049 Al\n0.166049 0.428984 0.702484 Al\n0.702484 0.428984 0.166049 Al\n0.702484 0.428984 0.702484 Al\n0.500000 0.500000 0.500000 Ga\n0.136885 0.136885 0.589346 S\n0.136885 0.136885 0.136885 S\n0.589346 0.136885 0.136885 S\n0.136885 0.589346 0.136885 S\n0.312442 0.312442 0.801677 O\n0.312442 0.573439 0.801677 O\n0.573439 0.312442 0.801677 O\n0.312442 0.312442 0.573439 O\n0.573439 0.312442 0.312442 O\n0.312442 0.573439 0.312442 O\n0.801677 0.573439 0.312442 O\n0.801677 0.312442 0.312442 O\n0.801677 0.312442 0.573439 O\n0.573439 0.801677 0.312442 O\n0.312442 0.801677 0.573439 O\n0.312442 0.801677 0.312442 O\n0.582025 0.582025 0.253925 O\n0.582025 0.582025 0.582025 O\n0.253925 0.582025 0.582025 O\n0.582025 0.253925 0.582025 O\n0.818167 0.818167 0.281909 O\n0.818167 0.081758 0.281909 O\n0.081758 0.818167 0.281909 O\n0.818167 0.818167 0.081758 O\n0.081758 0.818167 0.818167 O\n0.818167 0.081758 0.818167 O\n0.281909 0.081758 0.818167 O\n0.281909 0.818167 0.818167 O\n0.281909 0.818167 0.081758 O\n0.081758 0.281909 0.818167 O\n0.818167 0.281909 0.081758 O\n0.818167 0.281909 0.818167 O\n0.574188 0.574188 0.818448 O\n0.574188 0.033176 0.818448 O\n0.033176 0.574188 0.818448 O\n0.574188 0.574188 0.033176 O\n0.033176 0.574188 0.574188 O\n0.574188 0.033176 0.574188 O\n0.818448 0.033176 0.574188 O\n0.818448 0.574188 0.574188 O\n0.818448 0.574188 0.033176 O\n0.033176 0.818448 0.574188 O\n0.574188 0.818448 0.033176 O\n0.574188 0.818448 0.574188 O\n0.043744 0.043744 0.263401 O\n0.043744 0.649111 0.263401 O\n0.649111 0.043744 0.263401 O\n0.043744 0.043744 0.649111 O\n0.649111 0.043744 0.043744 O\n0.043744 0.649111 0.043744 O\n0.263401 0.649111 0.043744 O\n0.263401 0.043744 0.043744 O\n0.263401 0.043744 0.649111 O\n0.649111 0.263401 0.043744 O\n0.043744 0.263401 0.649111 O\n0.043744 0.263401 0.043744 O\n0.190246 0.190246 0.429263 O\n0.190246 0.190246 0.190246 O\n0.429263 0.190246 0.190246 O\n0.190246 0.429263 0.190246 O\n0.410857 0.410857 0.767428 O\n0.410857 0.410857 0.410857 O\n0.767428 0.410857 0.410857 O\n0.410857 0.767428 0.410857 O\n0.522873 0.522873 0.977127 O\n0.522873 0.977127 0.977127 O\n0.977127 0.522873 0.977127 O\n0.977127 0.522873 0.522873 O\n0.522873 0.977127 0.522873 O\n0.977127 0.977127 0.522873 O\n",
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"formula_full": "Na1 Al12 Ga1 S4 O66",
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},
{
"id": "mp-1019508",
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"structure_string": "Al1 Ga3 N4\n1.0\n4.506955 0.000000 0.000000\n0.000000 4.506955 0.000000\n0.000000 0.000000 4.506955\nAl Ga N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.755560 0.755560 0.244440 N\n0.755560 0.244440 0.755560 N\n0.244440 0.755560 0.755560 N\n0.244440 0.244440 0.244440 N\n",
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{
"id": "mp-1228953",
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{
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"structure_string": "Al1 Ga3 N4\n1.0\n3.193121 0.000000 0.000000\n0.000000 5.191397 0.000000\n0.000000 0.003415 5.528858\nAl Ga N\n1 3 4\ndirect\n0.500000 0.000322 0.332672 Al\n0.500000 0.499421 0.664882 Ga\n0.000000 0.499250 0.168617 Ga\n0.000000 0.000298 0.833726 Ga\n0.500000 0.119371 0.658848 N\n0.000000 0.116740 0.174602 N\n0.000000 0.620325 0.833890 N\n0.500000 0.631873 0.332763 N\n",
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{
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"created_at": "2022-09-04T14:42:41.976155Z",
"structure_string": "Al3 Ga1 N4\n1.0\n4.431571 0.000000 0.000000\n0.000000 4.431571 0.000000\n0.000000 0.000000 4.431571\nAl Ga N\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.744051 0.744051 0.255949 N\n0.744051 0.255949 0.744051 N\n0.255949 0.744051 0.744051 N\n0.255949 0.255949 0.255949 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Ga",
"N"
],
"chemical_system": "Al-Ga-N",
"density": 3.94370758687246,
"density_atomic": 0.09192144691751548,
"volume": 87.03083195784218,
"volume_molar": 6.5513990063754,
"formula_full": "Al3 Ga1 N4",
"formula_reduced": "Al3GaN4",
"formula_anonymous": "AB3C4",
"energy": -58.28052597,
"energy_per_atom": -7.28506574625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.83652597,
"band_gap": 3.349899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.311000Z",
"spacegroup": 215
}
]
}