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{
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{
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{
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{
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{
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"structure_string": "Cr2 Ni6 N6\n1.0\n6.244108 0.000412 0.000000\n-3.121731 5.406676 0.000000\n0.000000 0.000000 4.118870\nCr Ni N\n2 6 6\ndirect\n0.666655 0.333317 0.750000 Cr\n0.333345 0.666683 0.250000 Cr\n0.882692 0.597784 0.250000 Ni\n0.715129 0.117328 0.250000 Ni\n0.402222 0.284922 0.250000 Ni\n0.117308 0.402216 0.750000 Ni\n0.284871 0.882672 0.750000 Ni\n0.597778 0.715078 0.750000 Ni\n0.953173 0.617200 0.750000 N\n0.664030 0.046798 0.750000 N\n0.382802 0.335952 0.750000 N\n0.046827 0.382800 0.250000 N\n0.335970 0.953202 0.250000 N\n0.617198 0.664048 0.250000 N\n",
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{
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"structure_string": "Y1 Mg14 Cd1 O16\n1.0\n8.777204 0.000000 0.000000\n0.000000 8.777204 0.000000\n0.000000 0.000000 4.400619\nY Mg Cd O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.263547 0.000000 0.500000 Mg\n0.736453 0.000000 0.500000 Mg\n0.248084 0.500000 0.500000 Mg\n0.751916 0.500000 0.500000 Mg\n0.000000 0.263547 0.500000 Mg\n0.500000 0.248084 0.500000 Mg\n0.000000 0.736453 0.500000 Mg\n0.500000 0.751916 0.500000 Mg\n0.256518 0.256518 0.000000 Mg\n0.743482 0.256518 0.000000 Mg\n0.256518 0.743482 0.000000 Mg\n0.743482 0.743482 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.255949 0.000000 O\n0.500000 0.229704 0.000000 O\n0.000000 0.744051 0.000000 O\n0.500000 0.770296 0.000000 O\n0.247725 0.247725 0.500000 O\n0.752275 0.247725 0.500000 O\n0.247725 0.752275 0.500000 O\n0.752275 0.752275 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.255949 0.000000 0.000000 O\n0.744051 0.000000 0.000000 O\n0.229704 0.500000 0.000000 O\n0.770296 0.500000 0.000000 O\n",
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{
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{
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{
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"elements": [
"Na",
"H",
"Pd"
],
"chemical_system": "H-Na-Pd",
"density": 8.086689785887728,
"density_atomic": 0.08487489406814087,
"volume": 70.69228263404919,
"volume_molar": 7.095314611132463,
"formula_full": "Na1 H2 Pd3",
"formula_reduced": "NaH2Pd3",
"formula_anonymous": "AB2C3",
"energy": -24.71894036,
"energy_per_atom": -4.119823393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.71894036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.002000Z",
"spacegroup": 65
},
{
"id": "mp-1026641",
"created_at": "2022-09-04T14:44:03.725018Z",
"structure_string": "Li1 Mg14 Ti1\n1.0\n6.352611 -0.007111 0.000000\n-3.182464 5.512189 0.000000\n0.000000 0.000000 10.136412\nLi Mg Ti\n1 14 1\ndirect\n0.170307 0.835153 0.125000 Li\n0.167013 0.333506 0.625000 Mg\n0.167780 0.833890 0.625000 Mg\n0.663439 0.327733 0.125000 Mg\n0.666547 0.332811 0.625000 Mg\n0.663439 0.835705 0.125000 Mg\n0.666547 0.833735 0.625000 Mg\n0.328849 0.167963 0.369675 Mg\n0.328849 0.167963 0.880325 Mg\n0.328849 0.660887 0.369675 Mg\n0.328849 0.660887 0.880325 Mg\n0.840811 0.170406 0.371529 Mg\n0.840811 0.170406 0.878471 Mg\n0.835506 0.667753 0.371752 Mg\n0.835506 0.667753 0.878248 Mg\n0.166898 0.333449 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Ti"
],
"chemical_system": "Li-Mg-Ti",
"density": 1.8494904451651473,
"density_atomic": 0.04510660395732932,
"volume": 354.7152433629439,
"volume_molar": 13.350907032808149,
"formula_full": "Li1 Mg14 Ti1",
"formula_reduced": "LiMg14Ti",
"formula_anonymous": "ABC14",
"energy": -31.36589899,
"energy_per_atom": -1.960368686875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.36589899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1891295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.923000Z",
"spacegroup": 38
}
]
}