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{
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{
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{
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{
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"structure_string": "Ta1 Ir3\n1.0\n3.927818 0.000000 0.000000\n0.000000 3.927818 0.000000\n0.000000 0.000000 3.927818\nTa Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
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{
"id": "mp-1101178",
"created_at": "2022-09-04T14:39:48.156780Z",
"structure_string": "W4 N8\n1.0\n1.892383 6.342759 0.000000\n-1.892383 6.342759 0.000000\n0.000000 1.968898 6.594086\nW N\n4 8\ndirect\n0.901998 0.901998 0.712360 W\n0.808485 0.808485 0.276141 W\n0.191515 0.191515 0.723859 W\n0.098002 0.098002 0.287640 W\n0.943971 0.943971 0.360612 N\n0.360137 0.360137 0.707136 N\n0.865975 0.865975 0.001521 N\n0.737016 0.737016 0.646437 N\n0.262984 0.262984 0.353563 N\n0.134025 0.134025 0.998479 N\n0.639863 0.639863 0.292864 N\n0.056029 0.056029 0.639388 N\n",
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"formula_full": "W4 N8",
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{
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{
"id": "mp-1216630",
"created_at": "2022-09-04T14:40:22.172416Z",
"structure_string": "U4 Si1 N3\n1.0\n-2.562349 2.562349 4.966897\n2.562349 -2.562349 4.966897\n2.562349 2.562349 -4.966897\nU Si N\n4 1 3\ndirect\n0.000000 0.500000 0.500000 U\n0.230684 0.230684 0.000000 U\n0.500000 0.000000 0.500000 U\n0.769316 0.769316 0.000000 U\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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{
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{
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{
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"structure_string": "Ta16 Ni8 N4\n1.0\n0.000000 5.808694 5.808694\n5.808694 0.000000 5.808694\n5.808694 5.808694 0.000000\nTa Ni N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.815774 0.815774 0.184226 Ta\n0.184226 0.184226 0.815774 Ta\n0.815774 0.184226 0.815774 Ta\n0.184226 0.815774 0.184226 Ta\n0.184226 0.815774 0.815774 Ta\n0.815774 0.184226 0.184226 Ta\n0.434226 0.434226 0.065774 Ta\n0.065774 0.065774 0.434226 Ta\n0.434226 0.065774 0.434226 Ta\n0.065774 0.434226 0.065774 Ta\n0.065774 0.434226 0.434226 Ta\n0.434226 0.065774 0.065774 Ta\n0.742748 0.419084 0.419084 Ni\n0.419084 0.742748 0.419084 Ni\n0.419084 0.419084 0.742748 Ni\n0.419084 0.419084 0.419084 Ni\n0.507252 0.830916 0.830916 Ni\n0.830916 0.507252 0.830916 Ni\n0.830916 0.830916 0.507252 Ni\n0.830916 0.830916 0.830916 Ni\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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{
"id": "mp-1224744",
"created_at": "2022-09-04T14:42:04.354132Z",
"structure_string": "Gd6 Si4 Br2 O16\n1.0\n-3.170228 3.497277 9.189911\n3.170228 -3.497277 9.189911\n3.170228 3.497277 -9.189911\nGd Si Br O\n6 4 2 16\ndirect\n0.091597 0.717818 0.634488 Gd\n0.916669 0.282182 0.373778 Gd\n0.591597 0.957109 0.373778 Gd\n0.416669 0.042891 0.634488 Gd\n0.983792 0.619810 0.103602 Gd\n0.483792 0.380190 0.363983 Gd\n0.095383 0.220511 0.116703 Si\n0.896192 0.779489 0.874872 Si\n0.595383 0.478680 0.874872 Si\n0.396192 0.521320 0.116703 Si\n0.246381 0.985286 0.731667 Br\n0.746381 0.014714 0.261094 Br\n0.162907 0.443030 0.255187 O\n0.812157 0.556970 0.719877 O\n0.662907 0.407720 0.719877 O\n0.312157 0.592280 0.255187 O\n0.800400 0.641939 0.215982 O\n0.574042 0.358061 0.158461 O\n0.300400 0.084419 0.158461 O\n0.074042 0.915581 0.215982 O\n0.227126 0.353305 0.771058 O\n0.417753 0.646695 0.873821 O\n0.727126 0.956068 0.873821 O\n0.917753 0.043932 0.771058 O\n0.035141 0.322372 0.292432 O\n0.970060 0.677628 0.712769 O\n0.535141 0.242710 0.712769 O\n0.470060 0.757290 0.292432 O\n",
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"volume_molar": 8.765661526774004,
"formula_full": "Gd6 Si4 Br2 O16",
"formula_reduced": "Gd3Si2BrO8",
"formula_anonymous": "AB2C3D8",
"energy": -288.13750532,
"energy_per_atom": -10.29062519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.07750532,
"band_gap": 2.1851000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.9957175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.625000Z",
"spacegroup": 46
}
]
}