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{
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{
"id": "mp-978842",
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"structure_string": "Sr1 Ca1 O3\n1.0\n4.376349 0.000000 0.000000\n0.000000 4.376349 0.000000\n0.000000 0.000000 4.376349\nSr Ca O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"created_at": "2022-09-04T14:39:37.312136Z",
"structure_string": "Ce2 Mg12 Cd2\n1.0\n5.126714 0.000000 0.000000\n0.000000 6.398834 0.000000\n0.000000 0.000000 12.094300\nCe Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.183501 Ce\n0.500000 0.500000 0.683501 Ce\n0.500000 0.252053 0.427897 Mg\n0.500000 0.747947 0.427897 Mg\n0.000000 0.752552 0.076602 Mg\n0.000000 0.247448 0.076602 Mg\n0.000000 0.000000 0.343950 Mg\n0.000000 0.500000 0.314275 Mg\n0.500000 0.752053 0.927897 Mg\n0.500000 0.247947 0.927897 Mg\n0.000000 0.252552 0.576602 Mg\n0.000000 0.747448 0.576602 Mg\n0.000000 0.500000 0.843950 Mg\n0.000000 0.000000 0.814275 Mg\n0.500000 0.500000 0.149271 Cd\n0.500000 0.000000 0.649271 Cd\n",
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{
"id": "mp-1046592",
"created_at": "2022-09-04T14:39:34.430614Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.448373 0.000000 0.000000\n-0.662655 5.407228 0.000000\n-2.170215 -2.411851 6.634782\nTi Zn Si O\n2 2 2 10\ndirect\n0.009102 0.494678 0.508952 Ti\n0.991542 0.508729 0.009765 Ti\n0.822332 0.915107 0.355218 Zn\n0.416870 0.336654 0.862747 Zn\n0.323746 0.133555 0.232126 Si\n0.635439 0.827934 0.727217 Si\n0.261068 0.303915 0.077915 O\n0.132289 0.186499 0.369228 O\n0.691955 0.644902 0.871820 O\n0.817305 0.774158 0.582257 O\n0.325133 0.731331 0.582890 O\n0.693121 0.141636 0.857553 O\n0.637036 0.202659 0.366465 O\n0.243223 0.819226 0.098199 O\n0.075822 0.406846 0.735442 O\n0.888554 0.571187 0.229179 O\n",
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{
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"structure_string": "Li8 V12 Cu4 O32\n1.0\n8.357471 0.000000 0.000000\n0.000000 8.396379 0.000000\n0.000000 0.000000 8.503309\nLi V Cu O\n8 12 4 32\ndirect\n0.379437 0.873230 0.125230 Li\n0.253417 0.247735 0.246624 Li\n0.746583 0.747735 0.253376 Li\n0.620563 0.373230 0.374770 Li\n0.120563 0.126770 0.625230 Li\n0.246583 0.752265 0.746624 Li\n0.753417 0.252265 0.753376 Li\n0.879437 0.626770 0.874770 Li\n0.131529 0.623044 0.132093 V\n0.867217 0.384803 0.123787 V\n0.625120 0.115041 0.116840 V\n0.374880 0.615041 0.383160 V\n0.132783 0.884803 0.376213 V\n0.868471 0.123044 0.367907 V\n0.368471 0.376956 0.632093 V\n0.632783 0.615197 0.623787 V\n0.874880 0.884959 0.616840 V\n0.125120 0.384959 0.883160 V\n0.367217 0.115197 0.876213 V\n0.631529 0.876956 0.867907 V\n0.007299 0.993582 0.997831 Cu\n0.992701 0.493582 0.502169 Cu\n0.492701 0.006418 0.497831 Cu\n0.507299 0.506418 0.002169 Cu\n0.630874 0.895723 0.101729 O\n0.395206 0.131642 0.097763 O\n0.111627 0.382697 0.116016 O\n0.894070 0.601074 0.128930 O\n0.649622 0.360472 0.119460 O\n0.868468 0.139014 0.133400 O\n0.120043 0.855167 0.152373 O\n0.355963 0.621941 0.148157 O\n0.644037 0.121941 0.351843 O\n0.879957 0.355167 0.347627 O\n0.131532 0.639014 0.366600 O\n0.350378 0.860472 0.380540 O\n0.105930 0.101074 0.371070 O\n0.888373 0.882697 0.383984 O\n0.604794 0.631642 0.402237 O\n0.369126 0.395723 0.398271 O\n0.869126 0.104277 0.601729 O\n0.104794 0.868358 0.597763 O\n0.388373 0.617303 0.616016 O\n0.605930 0.398926 0.628930 O\n0.850378 0.639528 0.619460 O\n0.631532 0.860986 0.633400 O\n0.379957 0.144833 0.652373 O\n0.144037 0.378059 0.648157 O\n0.855963 0.878059 0.851843 O\n0.620043 0.644833 0.847627 O\n0.368468 0.360986 0.866600 O\n0.149622 0.139528 0.880540 O\n0.394070 0.898926 0.871070 O\n0.611627 0.117303 0.883984 O\n0.895206 0.368358 0.902237 O\n0.130874 0.604277 0.898271 O\n",
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{
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"volume_molar": 11.775390407651162,
"formula_full": "Pr1 Ga3 Pt1",
"formula_reduced": "PrGa3Pt",
"formula_anonymous": "ABC3",
"energy": -23.566022850000003,
"energy_per_atom": -4.71320457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.566022850000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.941000Z",
"spacegroup": 119
},
{
"id": "mp-1206365",
"created_at": "2022-09-04T14:39:43.561293Z",
"structure_string": "Zn1 Si1 Ni2\n1.0\n0.000000 2.845223 2.845223\n2.845223 0.000000 2.845223\n2.845223 2.845223 0.000000\nZn Si Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Zn",
"density": 7.60165647699287,
"density_atomic": 0.0868322517538288,
"volume": 46.0658329043462,
"volume_molar": 6.935373249415311,
"formula_full": "Zn1 Si1 Ni2",
"formula_reduced": "ZnSiNi2",
"formula_anonymous": "ABC2",
"energy": -19.63575825,
"energy_per_atom": -4.9089395625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.70675825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.842000Z",
"spacegroup": 225
}
]
}