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{
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"structure_string": "Li18 Ga6 P16 O58\n1.0\n4.890577 -8.470727 0.000000\n4.890577 8.470727 0.000000\n0.000000 0.000000 13.746014\nLi Ga P O\n18 6 16 58\ndirect\n0.235040 0.898180 0.436545 Li\n0.898180 0.663140 0.563455 Li\n0.101820 0.764960 0.936545 Li\n0.764960 0.101820 0.563455 Li\n0.333333 0.666667 0.619714 Li\n0.764960 0.663140 0.063455 Li\n0.235040 0.336860 0.936545 Li\n0.336860 0.235040 0.563455 Li\n0.666667 0.333333 0.880286 Li\n0.336860 0.101820 0.063455 Li\n0.000000 0.000000 0.500000 Li\n0.898180 0.235040 0.063455 Li\n0.666667 0.333333 0.380286 Li\n0.663140 0.764960 0.436545 Li\n0.663140 0.898180 0.936545 Li\n0.101820 0.336860 0.436545 Li\n0.333333 0.666667 0.119714 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.565092 0.750000 Ga\n0.434908 0.434908 0.750000 Ga\n0.565092 0.000000 0.750000 Ga\n0.434908 0.000000 0.250000 Ga\n0.000000 0.434908 0.250000 Ga\n0.565092 0.565092 0.250000 Ga\n0.666667 0.333333 0.125362 P\n0.773515 0.681934 0.843650 P\n0.681934 0.773515 0.656350 P\n0.666667 0.333333 0.625362 P\n0.318066 0.091581 0.843650 P\n0.226485 0.908419 0.656350 P\n0.773515 0.091581 0.343650 P\n0.333333 0.666667 0.374638 P\n0.908419 0.226485 0.843650 P\n0.091581 0.318066 0.656350 P\n0.333333 0.666667 0.874638 P\n0.091581 0.773515 0.156350 P\n0.681934 0.908419 0.156350 P\n0.226485 0.318066 0.156350 P\n0.908419 0.681934 0.343650 P\n0.318066 0.226485 0.343650 P\n0.000000 0.786628 0.250000 O\n0.812642 0.324332 0.163521 O\n0.511689 0.187358 0.163521 O\n0.626620 0.109569 0.332851 O\n0.511689 0.324332 0.663521 O\n0.488311 0.812642 0.836479 O\n0.226864 0.999527 0.933211 O\n0.890431 0.517051 0.332851 O\n0.786628 0.786628 0.750000 O\n0.254740 0.331496 0.656634 O\n0.109569 0.626620 0.167149 O\n0.331496 0.254740 0.843366 O\n0.675668 0.187358 0.663521 O\n0.187358 0.675668 0.836479 O\n0.187358 0.511689 0.336479 O\n0.373380 0.890431 0.667149 O\n0.923244 0.254740 0.343366 O\n0.786628 0.000000 0.250000 O\n0.227337 0.000473 0.566789 O\n0.666667 0.333333 0.515101 O\n0.109569 0.482949 0.667149 O\n0.213372 0.000000 0.750000 O\n0.675668 0.488311 0.163521 O\n0.331496 0.076756 0.343366 O\n0.517051 0.890431 0.167149 O\n0.999527 0.226864 0.566789 O\n0.000000 0.213372 0.750000 O\n0.333333 0.666667 0.484899 O\n0.227337 0.226864 0.066789 O\n0.773136 0.000473 0.066789 O\n0.488311 0.675668 0.336479 O\n0.626620 0.517051 0.832851 O\n0.772663 0.999527 0.433211 O\n0.668504 0.745260 0.156634 O\n0.999527 0.772663 0.066789 O\n0.772663 0.773136 0.933211 O\n0.482949 0.109569 0.832851 O\n0.324332 0.511689 0.836479 O\n0.517051 0.626620 0.667149 O\n0.745260 0.668504 0.343366 O\n0.668504 0.923244 0.656634 O\n0.254740 0.923244 0.156634 O\n0.000473 0.773136 0.433211 O\n0.324332 0.812642 0.336479 O\n0.812642 0.488311 0.663521 O\n0.923244 0.668504 0.843366 O\n0.373380 0.482949 0.167149 O\n0.666667 0.333333 0.015101 O\n0.076756 0.331496 0.156634 O\n0.076756 0.745260 0.656634 O\n0.482949 0.373380 0.332851 O\n0.773136 0.772663 0.566789 O\n0.333333 0.666667 0.984899 O\n0.890431 0.373380 0.832851 O\n0.226864 0.227337 0.433211 O\n0.000473 0.227337 0.933211 O\n0.745260 0.076756 0.843366 O\n0.213372 0.213372 0.250000 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:46.317702Z",
"structure_string": "Ca1 C2\n1.0\n8.017719 12.671810 0.000000\n-8.017719 12.671810 0.000000\n0.000000 4.075561 13.234203\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.999998 0.999998 0.838498 C\n0.000002 0.000002 0.161502 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 0.03958091141287482,
"density_atomic": 0.001115588383135234,
"volume": 2689.163893557982,
"volume_molar": 539.8174497905276,
"formula_full": "Ca1 C2",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -8.60198553,
"energy_per_atom": -2.86732851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.60198553,
"band_gap": 2.4591000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.480000Z",
"spacegroup": 12
}
]
}