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{
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{
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"structure_string": "Zn4 In4 S10\n1.0\n1.960723 -3.396072 0.000000\n1.960723 3.396072 0.000000\n0.000000 0.000000 31.045205\nZn In S\n4 4 10\ndirect\n0.333333 0.666667 0.309138 Zn\n0.666667 0.333333 0.809138 Zn\n0.666667 0.333333 0.065289 Zn\n0.333333 0.666667 0.565289 Zn\n0.333333 0.666667 0.917872 In\n0.000000 0.000000 0.188491 In\n0.000000 0.000000 0.688491 In\n0.666667 0.333333 0.417872 In\n0.666667 0.333333 0.337032 S\n0.333333 0.666667 0.045192 S\n0.333333 0.666667 0.451501 S\n0.333333 0.666667 0.236706 S\n0.666667 0.333333 0.146778 S\n0.666667 0.333333 0.951501 S\n0.333333 0.666667 0.837032 S\n0.333333 0.666667 0.646778 S\n0.666667 0.333333 0.736706 S\n0.666667 0.333333 0.545192 S\n",
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"structure_string": "Ho2 Lu6\n1.0\n3.534673 -6.122234 0.000000\n3.534673 6.122234 0.000000\n0.000000 0.000000 5.523148\nHo Lu\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.166258 0.332516 0.250000 Lu\n0.667484 0.833742 0.250000 Lu\n0.166258 0.833742 0.250000 Lu\n0.833742 0.667484 0.750000 Lu\n0.332516 0.166258 0.750000 Lu\n0.833742 0.166258 0.750000 Lu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ho",
"Lu"
],
"chemical_system": "Ho-Lu",
"density": 9.583985714212202,
"density_atomic": 0.0334667965106371,
"volume": 239.04289726258312,
"volume_molar": 17.994374687418677,
"formula_full": "Ho2 Lu6",
"formula_reduced": "HoLu3",
"formula_anonymous": "AB3",
"energy": -36.27046347,
"energy_per_atom": -4.53380793375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.27046347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3781513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.476000Z",
"spacegroup": 194
},
{
"id": "mp-1229252",
"created_at": "2022-09-04T14:40:10.951455Z",
"structure_string": "Ba3 La3 Pr3 Cu9 O22\n1.0\n5.550127 0.000000 0.000000\n2.577055 8.325323 0.000000\n2.693966 2.643231 11.575498\nBa La Pr Cu O\n3 3 3 9 22\ndirect\n0.456483 0.933303 0.173837 Ba\n0.774938 0.267628 0.181756 Ba\n0.895474 0.395711 0.819548 Ba\n0.113426 0.604814 0.173650 La\n0.202115 0.748351 0.830048 La\n0.570509 0.071705 0.820551 La\n0.002288 0.500104 0.499988 Pr\n0.664051 0.166872 0.502010 Pr\n0.340041 0.830005 0.500134 Pr\n0.887397 0.882014 0.348383 Cu\n0.552834 0.546738 0.349392 Cu\n0.219140 0.213812 0.352589 Cu\n0.779181 0.781506 0.656046 Cu\n0.447136 0.452953 0.653348 Cu\n0.119771 0.118061 0.652237 Cu\n0.656873 0.665693 0.997138 Cu\n0.336285 0.346238 0.995732 Cu\n0.006014 0.987988 0.001778 Cu\n0.953257 0.926800 0.163059 O\n0.602679 0.599702 0.160547 O\n0.275026 0.320076 0.156993 O\n0.651568 0.713083 0.836134 O\n0.389010 0.368292 0.836768 O\n0.136909 0.056517 0.843967 O\n0.712735 0.709694 0.363360 O\n0.383208 0.371662 0.371124 O\n0.043719 0.040778 0.377912 O\n0.211298 0.704344 0.365569 O\n0.882644 0.379630 0.366826 O\n0.547031 0.042491 0.366176 O\n0.629000 0.622630 0.624538 O\n0.288017 0.294993 0.628698 O\n0.945229 0.948696 0.662583 O\n0.121519 0.629527 0.639196 O\n0.786298 0.277846 0.642969 O\n0.453890 0.956951 0.635313 O\n0.304982 0.782793 0.009861 O\n0.646032 0.177820 0.994855 O\n0.035268 0.530398 0.988290 O\n0.810058 0.865114 0.957094 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Pr",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Pr",
"density": 6.7534981417373245,
"density_atomic": 0.07478530930300968,
"volume": 534.864405493476,
"volume_molar": 8.052571843488575,
"formula_full": "Ba3 La3 Pr3 Cu9 O22",
"formula_reduced": "Ba3La3Pr3Cu9O22",
"formula_anonymous": "A3B3C3D9E22",
"energy": -273.01269114,
"energy_per_atom": -6.8253172785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.89869114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2904233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.580000Z",
"spacegroup": 1
}
]
}