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{
"id": "mp-761205",
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{
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"structure_string": "Cu8 Cl8\n1.0\n6.523722 0.000000 0.000000\n0.000000 6.523722 0.000000\n0.000000 0.000000 6.523722\nCu Cl\n8 8\ndirect\n0.619186 0.880814 0.119186 Cu\n0.880814 0.119186 0.619186 Cu\n0.119186 0.619186 0.880814 Cu\n0.380814 0.380814 0.380814 Cu\n0.380814 0.119186 0.880814 Cu\n0.119186 0.880814 0.380814 Cu\n0.880814 0.380814 0.119186 Cu\n0.619186 0.619186 0.619186 Cu\n0.157170 0.342830 0.657170 Cl\n0.342830 0.657170 0.157170 Cl\n0.657170 0.157170 0.342830 Cl\n0.842830 0.842830 0.842830 Cl\n0.842830 0.657170 0.342830 Cl\n0.657170 0.342830 0.842830 Cl\n0.342830 0.842830 0.657170 Cl\n0.157170 0.157170 0.157170 Cl\n",
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{
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"structure_string": "Y10 Si6 B1\n1.0\n4.264321 -7.386020 0.000000\n4.264321 7.386020 0.000000\n0.000000 0.000000 6.428890\nY Si B\n10 6 1\ndirect\n0.333333 0.666667 0.500000 Y\n0.666667 0.333333 0.500000 Y\n0.666667 0.333333 0.000000 Y\n0.333333 0.666667 0.000000 Y\n0.000000 0.756813 0.265917 Y\n0.243187 0.243187 0.265917 Y\n0.756813 0.000000 0.265917 Y\n0.000000 0.243187 0.734083 Y\n0.756813 0.756813 0.734083 Y\n0.243187 0.000000 0.734083 Y\n0.000000 0.396794 0.251063 Si\n0.603206 0.603206 0.251063 Si\n0.396794 0.000000 0.251063 Si\n0.000000 0.603206 0.748937 Si\n0.396794 0.396794 0.748937 Si\n0.603206 0.000000 0.748937 Si\n0.000000 0.000000 0.500000 B\n",
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{
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{
"id": "mp-766348",
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"structure_string": "Ba4 Ca4 I16\n1.0\n8.039548 0.000000 0.000000\n0.000000 8.192517 0.000000\n0.000000 0.000000 17.425057\nBa Ca I\n4 4 16\ndirect\n0.250000 0.000000 0.136022 Ba\n0.750000 0.000000 0.863978 Ba\n0.250000 0.500000 0.636022 Ba\n0.750000 0.500000 0.363978 Ba\n0.250000 0.000000 0.412303 Ca\n0.750000 0.000000 0.587697 Ca\n0.750000 0.500000 0.087697 Ca\n0.250000 0.500000 0.912303 Ca\n0.023868 0.158981 0.289282 I\n0.523868 0.158981 0.710718 I\n0.998146 0.249489 0.018454 I\n0.498146 0.249489 0.981546 I\n0.498146 0.250511 0.481546 I\n0.998146 0.250511 0.518454 I\n0.523868 0.341019 0.210718 I\n0.023868 0.341019 0.789282 I\n0.976132 0.658981 0.210718 I\n0.476132 0.658981 0.789282 I\n0.001854 0.749489 0.481546 I\n0.501854 0.749489 0.518454 I\n0.501854 0.750511 0.018454 I\n0.001854 0.750511 0.981546 I\n0.976132 0.841019 0.710718 I\n0.476132 0.841019 0.289282 I\n",
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{
"id": "mp-1022221",
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"structure_string": "Ba1 Mg6 Co1\n1.0\n3.060286 -7.562128 0.000000\n3.060286 7.562128 0.000000\n0.000000 0.000000 4.484918\nBa Mg Co\n1 6 1\ndirect\n0.276256 0.723744 0.500000 Ba\n0.209293 0.294874 0.000000 Mg\n0.705126 0.790707 0.000000 Mg\n0.680659 0.319341 0.000000 Mg\n0.316295 0.161707 0.500000 Mg\n0.838293 0.683705 0.500000 Mg\n0.870304 0.129696 0.500000 Mg\n0.103773 0.896227 0.000000 Co\n",
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{
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{
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{
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.17591867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.074000Z",
"spacegroup": 191
},
{
"id": "mp-1106075",
"created_at": "2022-09-04T14:47:18.724482Z",
"structure_string": "K2 Au2 C4 N4 Cl4 O2\n1.0\n0.123139 0.000000 -6.293451\n0.000000 -8.129499 0.000000\n-8.488124 4.064749 1.930971\nK Au C N Cl O\n2 2 4 4 4 2\ndirect\n0.250000 0.323636 0.000000 K\n0.750000 0.676364 0.000000 K\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.808863 0.478727 0.295744 C\n0.691137 0.182983 0.704256 C\n0.191137 0.521273 0.704256 C\n0.308863 0.817017 0.295744 C\n0.694333 0.469300 0.178534 N\n0.805667 0.290766 0.821466 N\n0.305667 0.530700 0.821466 N\n0.194333 0.709234 0.178534 N\n0.240245 0.326880 0.358381 Cl\n0.259755 0.968499 0.641619 Cl\n0.759755 0.673120 0.641619 Cl\n0.740245 0.031501 0.358381 Cl\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"K",
"Au",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-K-N-O",
"density": 2.880642059129422,
"density_atomic": 0.04163375393926671,
"volume": 432.3415089174405,
"volume_molar": 14.46456346162012,
"formula_full": "K2 Au2 C4 N4 Cl4 O2",
"formula_reduced": "KAuC2N2Cl2O",
"formula_anonymous": "ABCD2E2F2",
"energy": -98.85160947,
"energy_per_atom": -5.491756081666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.57760947,
"band_gap": 0.0285000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.709000Z",
"spacegroup": 15
}
]
}