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{
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{
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{
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{
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"structure_string": "Sc1 H3\n1.0\n0.000000 2.382874 2.382874\n2.382874 0.000000 2.382874\n2.382874 2.382874 0.000000\nSc H\n1 3\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n0.500000 0.500000 0.500000 H\n",
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{
"id": "mp-753845",
"created_at": "2022-09-04T14:48:07.101224Z",
"structure_string": "Li4 Cu4 O8\n1.0\n5.363564 0.000000 0.000000\n-1.457565 5.251194 0.000000\n-1.305297 -1.466759 6.506618\nLi Cu O\n4 4 8\ndirect\n0.473998 0.212642 0.556784 Li\n0.573774 0.652190 0.851395 Li\n0.421285 0.896030 0.148464 Li\n0.417981 0.384797 0.129460 Li\n0.035627 0.441948 0.744093 Cu\n0.039035 0.942809 0.740547 Cu\n0.944051 0.052321 0.258947 Cu\n0.950662 0.554701 0.261880 Cu\n0.265979 0.774477 0.858560 O\n0.290862 0.276831 0.816404 O\n0.195198 0.377199 0.329724 O\n0.194505 0.887628 0.333093 O\n0.790198 0.610982 0.665213 O\n0.808637 0.111000 0.632241 O\n0.703370 0.716664 0.156480 O\n0.700939 0.228330 0.192814 O\n",
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"formula_full": "Li4 Cu4 O8",
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{
"id": "mp-1518737",
"created_at": "2022-09-04T14:48:07.102557Z",
"structure_string": "Ba1 Dy1 Ni4 O12\n1.0\n5.466189 0.000000 0.000000\n0.000000 5.466189 0.000000\n-0.000000 0.000000 7.641363\nBa Dy Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.748849 Ni\n0.000000 0.500000 0.251151 Ni\n0.500000 0.000000 0.748849 Ni\n0.500000 -0.000000 0.251151 Ni\n0.230293 0.230293 0.726549 O\n0.230293 0.230293 0.273451 O\n0.769707 0.769707 0.726549 O\n0.769707 0.769707 0.273451 O\n0.769707 0.230293 0.726549 O\n0.769707 0.230293 0.273451 O\n0.230293 0.769707 0.273451 O\n0.230293 0.769707 0.726549 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n",
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{
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"structure_string": "Ca12 Ni8 N16\n1.0\n5.635126 0.000000 0.000000\n0.000000 9.618292 0.000000\n0.000000 0.000000 8.823701\nCa Ni N\n12 8 16\ndirect\n0.606550 0.154738 0.413698 Ca\n0.893450 0.845262 0.413698 Ca\n0.606550 0.345262 0.086302 Ca\n0.893450 0.654738 0.086302 Ca\n0.393450 0.845262 0.586302 Ca\n0.106550 0.154738 0.586302 Ca\n0.393450 0.654738 0.913698 Ca\n0.106550 0.345262 0.913698 Ca\n0.750000 0.500000 0.400920 Ca\n0.750000 0.000000 0.099080 Ca\n0.250000 0.500000 0.599080 Ca\n0.250000 0.000000 0.900920 Ca\n0.750000 0.500000 0.731794 Ni\n0.750000 0.000000 0.768206 Ni\n0.250000 0.500000 0.268206 Ni\n0.250000 0.000000 0.231794 Ni\n0.645528 0.250000 0.750000 Ni\n0.854472 0.750000 0.750000 Ni\n0.354472 0.750000 0.250000 Ni\n0.145528 0.250000 0.250000 Ni\n0.879596 0.353538 0.622901 N\n0.620404 0.646462 0.622901 N\n0.879596 0.146462 0.877099 N\n0.620404 0.853538 0.877099 N\n0.120404 0.646462 0.377099 N\n0.379596 0.353538 0.377099 N\n0.120404 0.853538 0.122901 N\n0.379596 0.146462 0.122901 N\n0.490900 0.409618 0.830313 N\n0.009100 0.590382 0.830313 N\n0.490900 0.090382 0.669687 N\n0.009100 0.909618 0.669687 N\n0.509100 0.590382 0.169687 N\n0.990900 0.409618 0.169687 N\n0.509100 0.909618 0.330313 N\n0.990900 0.090382 0.330313 N\n",
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{
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"structure_string": "Sr1 Ac1 Cd2\n1.0\n0.000000 4.080562 4.080562\n4.080562 0.000000 4.080562\n4.080562 4.080562 0.000000\nSr Ac Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ac\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
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{
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"formula_full": "Ti1 Tl1 V4 S8",
"formula_reduced": "TiTl(VS2)4",
"formula_anonymous": "ABC4D8",
"energy": -97.37773131,
"energy_per_atom": -6.955552236428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.35373131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3363228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.860000Z",
"spacegroup": 12
}
]
}