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"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
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"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Ni-S",
"density": 1.791561387443792,
"density_atomic": 0.08699174103918862,
"volume": 402.33704466534317,
"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy_above_hull": 4.253349043857144,
"spacegroup": 79
},
{
"id": "jvasp-25133",
"created_at": "2022-09-04T14:37:42.651310Z",
"updated_at": "2022-09-04T14:37:42.651322Z",
"structure_string": "Mg1\n1.0\n2.905403 -0.000000 -1.027215\n-1.452702 2.516153 -1.027215\n0.000000 -0.000000 3.081645\nMg\n1\ndirect\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Mg"
],
"chemical_system": "Mg",
"density": 1.791507741387995,
"density_atomic": 0.044388857416155246,
"volume": 22.528176173240535,
"volume_molar": 13.566784798133265,
"formula_full": "Mg1",
"formula_reduced": "Mg",
"formula_anonymous": "A",
"energy_above_hull": 0.0322799999999998,
"spacegroup": 229
}
]
}