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{
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{
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{
"id": "mp-1103118",
"created_at": "2022-09-04T14:47:18.745991Z",
"structure_string": "Rb4 Cu4 O4\n1.0\n0.000000 0.000000 -5.915551\n-4.822652 -4.822652 -2.957775\n-4.822652 4.822652 -2.957775\nRb Cu O\n4 4 4\ndirect\n0.252253 0.806418 0.193582 Rb\n0.252253 0.193582 0.806418 Rb\n0.554165 0.193582 0.193582 Rb\n0.941329 0.806418 0.806418 Rb\n0.885300 0.500000 0.229401 Cu\n0.614700 0.500000 0.770599 Cu\n0.885300 0.229401 0.500000 Cu\n0.614700 0.770599 0.500000 Cu\n0.740634 0.230107 0.769893 O\n0.740634 0.769893 0.230107 O\n0.489474 0.769893 0.769893 O\n0.029259 0.230107 0.230107 O\n",
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{
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"created_at": "2022-09-04T14:47:18.726956Z",
"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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{
"id": "mp-1216165",
"created_at": "2022-09-04T14:47:18.734027Z",
"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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"structure_string": "Tl4 H4 C4 O8\n1.0\n6.071086 0.000000 0.000000\n0.000000 7.096392 0.000000\n0.000000 0.000000 8.047215\nTl H C O\n4 4 4 8\ndirect\n0.781258 0.250000 0.500000 Tl\n0.218742 0.750000 0.500000 Tl\n0.718742 0.250000 0.000000 Tl\n0.281258 0.750000 0.000000 Tl\n0.750000 0.817982 0.250000 H\n0.250000 0.182018 0.750000 H\n0.750000 0.682018 0.750000 H\n0.250000 0.317982 0.250000 H\n0.250000 0.161007 0.250000 C\n0.750000 0.838993 0.750000 C\n0.250000 0.338993 0.750000 C\n0.750000 0.661007 0.250000 C\n0.910696 0.578501 0.320417 O\n0.410696 0.421499 0.820417 O\n0.410696 0.078501 0.179583 O\n0.589304 0.921499 0.820417 O\n0.089304 0.078501 0.320417 O\n0.089304 0.421499 0.679583 O\n0.589304 0.578501 0.179583 O\n0.910696 0.921499 0.679583 O\n",
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{
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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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{
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{
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"id": "mp-1202784",
"created_at": "2022-09-04T14:47:18.774803Z",
"structure_string": "Y2 Ni24 B12\n1.0\n3.676910 -4.784378 0.000000\n3.676910 4.784378 0.000000\n0.000000 0.000000 10.954681\nY Ni B\n2 24 12\ndirect\n0.835355 0.835355 0.496677 Y\n0.164645 0.164645 0.996677 Y\n0.564226 0.564226 0.919676 Ni\n0.435774 0.435774 0.419676 Ni\n0.782389 0.782389 0.099247 Ni\n0.217611 0.217611 0.599247 Ni\n0.544076 0.804890 0.733583 Ni\n0.804890 0.544076 0.733583 Ni\n0.455924 0.195110 0.233583 Ni\n0.195110 0.455924 0.233583 Ni\n0.145410 0.882151 0.755452 Ni\n0.882151 0.145410 0.755452 Ni\n0.854590 0.117849 0.255452 Ni\n0.117849 0.854590 0.255452 Ni\n0.659764 0.270091 0.568159 Ni\n0.270091 0.659764 0.568159 Ni\n0.340236 0.729909 0.068159 Ni\n0.729909 0.340236 0.068159 Ni\n0.630434 0.995870 0.936965 Ni\n0.995870 0.630434 0.936965 Ni\n0.369566 0.004130 0.436965 Ni\n0.004130 0.369566 0.436965 Ni\n0.473548 0.212809 0.776343 Ni\n0.212809 0.473548 0.776343 Ni\n0.526452 0.787191 0.276343 Ni\n0.787191 0.526452 0.276343 Ni\n0.836079 0.836079 0.838654 B\n0.163921 0.163921 0.338654 B\n0.488973 0.488973 0.652257 B\n0.511027 0.511027 0.152257 B\n0.326269 0.757016 0.884923 B\n0.757016 0.326269 0.884923 B\n0.673731 0.242984 0.384923 B\n0.242984 0.673731 0.384923 B\n0.401845 0.989055 0.622820 B\n0.989055 0.401845 0.622820 B\n0.598155 0.010945 0.122820 B\n0.010945 0.598155 0.122820 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Ni",
"B"
],
"chemical_system": "B-Ni-Y",
"density": 7.393925316878693,
"density_atomic": 0.09859284097219766,
"volume": 385.42352188345683,
"volume_molar": 6.108091318413466,
"formula_full": "Y2 Ni24 B12",
"formula_reduced": "Y(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -246.79804398,
"energy_per_atom": -6.4946853678947365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.79804398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0243864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.513000Z",
"spacegroup": 36
}
]
}