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{
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{
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"formula_full": "Nd2 Ti12 Cu9 O36",
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"spacegroup": 147
},
{
"id": "mp-11924",
"created_at": "2022-09-04T14:42:57.233344Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n0.000000 7.147283 12.604893\n2.901212 0.000000 12.604893\n2.901212 7.147283 0.000000\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.321129 0.321129 0.678871 Rb\n0.678871 0.678871 0.321129 Rb\n0.928871 0.928871 0.571129 Rb\n0.571129 0.571129 0.928871 Rb\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cu\n0.299302 0.590348 0.896877 Se\n0.213473 0.896877 0.590348 Se\n0.896877 0.213473 0.299302 Se\n0.590348 0.299302 0.213473 Se\n0.659652 0.950698 0.036527 Se\n0.353123 0.036527 0.950698 Se\n0.036527 0.353123 0.659652 Se\n0.950698 0.659652 0.353123 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Rb-Se-Ta",
"density": 4.645868773783135,
"density_atomic": 0.03060767772545821,
"volume": 522.7446571907628,
"volume_molar": 19.675261919629502,
"formula_full": "Rb4 Ta2 Cu2 Se8",
"formula_reduced": "Rb2TaCuSe4",
"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:36:00.232000Z",
"spacegroup": 70
},
{
"id": "mp-1179374",
"created_at": "2022-09-04T14:42:57.040591Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.297984 0.000000 0.000000\n0.087721 6.358955 0.000000\n0.100692 0.019592 7.012782\nSr H O\n1 16 10\ndirect\n0.989836 0.001770 0.011206 Sr\n0.667998 0.335333 0.200854 H\n0.722729 0.146822 0.345126 H\n0.336856 0.678010 0.190180 H\n0.289012 0.901197 0.291668 H\n0.102340 0.288996 0.292995 H\n0.326003 0.331812 0.185289 H\n0.679152 0.660504 0.196164 H\n0.899231 0.704553 0.300010 H\n0.280850 0.903034 0.712763 H\n0.332343 0.679201 0.812118 H\n0.662455 0.320548 0.808946 H\n0.712274 0.092189 0.713117 H\n0.677691 0.665584 0.811119 H\n0.901603 0.725234 0.709808 H\n0.319966 0.331544 0.812425 H\n0.099731 0.279851 0.707583 H\n0.499403 0.495755 0.107311 O\n0.501119 0.496753 0.893428 O\n0.787970 0.244511 0.255953 O\n0.220877 0.777162 0.239437 O\n0.227422 0.218052 0.236403 O\n0.774371 0.773882 0.245580 O\n0.215122 0.776927 0.765997 O\n0.778592 0.221754 0.756754 O\n0.770234 0.785480 0.764415 O\n0.224820 0.215317 0.766416 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.5593699779674872,
"density_atomic": 0.09613601610961106,
"volume": 280.85207909193474,
"volume_molar": 6.264187974186237,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -141.73693572,
"energy_per_atom": -5.2495161377777775,
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"updated_at": "2021-11-28T01:35:56.874000Z",
"spacegroup": 1
}
]
}