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{
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{
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{
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"structure_string": "Dy4 Ga12 Pd1\n1.0\n-4.328482 4.328482 4.328482\n4.328482 -4.328482 4.328482\n4.328482 4.328482 -4.328482\nDy Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.702912 0.702912 0.000000 Ga\n0.297088 0.000000 0.297088 Ga\n0.000000 0.297088 0.297088 Ga\n0.297088 0.297088 0.000000 Ga\n0.702912 0.000000 0.702912 Ga\n0.000000 0.702912 0.702912 Ga\n0.000000 0.000000 0.000000 Pd\n",
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{
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{
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{
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"structure_string": "K12 Na12 Nd6 F42\n1.0\n-6.451521 6.451521 6.451521\n6.451521 -6.451521 6.451521\n6.451521 6.451521 -6.451521\nK Na Nd F\n12 12 6 42\ndirect\n0.613832 0.306916 0.306916 K\n0.386168 0.693084 0.693084 K\n0.000000 0.306916 0.693084 K\n0.000000 0.693084 0.306916 K\n0.306916 0.613832 0.306916 K\n0.693084 0.000000 0.306916 K\n0.693084 0.386168 0.693084 K\n0.306916 0.000000 0.693084 K\n0.306916 0.306916 0.613832 K\n0.693084 0.693084 0.386168 K\n0.693084 0.306916 0.000000 K\n0.306916 0.693084 0.000000 K\n0.239282 0.239282 0.239282 Na\n0.760718 0.760718 0.760718 Na\n0.000000 0.000000 0.760718 Na\n0.000000 0.760718 0.000000 Na\n0.000000 0.000000 0.239282 Na\n0.000000 0.239282 0.000000 Na\n0.760718 0.000000 0.000000 Na\n0.239282 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.365276 0.365276 Nd\n0.000000 0.634724 0.634724 Nd\n0.365276 0.000000 0.365276 Nd\n0.634724 0.000000 0.634724 Nd\n0.365276 0.365276 0.000000 Nd\n0.634724 0.634724 0.000000 Nd\n0.428498 0.428498 0.252525 F\n0.571502 0.571502 0.747475 F\n0.175973 0.175973 0.747475 F\n0.824027 0.571502 0.000000 F\n0.252525 0.428498 0.428498 F\n0.824027 0.824027 0.252525 F\n0.175973 0.428498 0.000000 F\n0.747475 0.571502 0.571502 F\n0.571502 0.824027 0.000000 F\n0.747475 0.175973 0.175973 F\n0.428498 0.175973 0.000000 F\n0.252525 0.824027 0.824027 F\n0.000000 0.824027 0.571502 F\n0.000000 0.175973 0.428498 F\n0.000000 0.571502 0.824027 F\n0.000000 0.428498 0.175973 F\n0.428498 0.252525 0.428498 F\n0.175973 0.000000 0.428498 F\n0.571502 0.747475 0.571502 F\n0.824027 0.000000 0.571502 F\n0.571502 0.000000 0.824027 F\n0.428498 0.000000 0.175973 F\n0.824027 0.252525 0.824027 F\n0.175973 0.747475 0.175973 F\n0.500000 0.637324 0.137324 F\n0.500000 0.362676 0.862676 F\n0.137324 0.500000 0.637324 F\n0.637324 0.500000 0.137324 F\n0.862676 0.500000 0.362676 F\n0.362676 0.500000 0.862676 F\n0.637324 0.137324 0.500000 F\n0.500000 0.137324 0.637324 F\n0.362676 0.862676 0.500000 F\n0.500000 0.862676 0.362676 F\n0.137324 0.637324 0.500000 F\n0.862676 0.362676 0.500000 F\n0.000000 0.176221 0.176221 F\n0.000000 0.823779 0.823779 F\n0.176221 0.000000 0.176221 F\n0.823779 0.000000 0.823779 F\n0.176221 0.176221 0.000000 F\n0.823779 0.823779 0.000000 F\n",
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{
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{
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{
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"structure_string": "Y4 Ga12 Fe1\n1.0\n-4.294515 4.294515 4.294515\n4.294515 -4.294515 4.294515\n4.294515 4.294515 -4.294515\nY Ga Fe\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.717184 0.717184 0.000000 Ga\n0.282816 0.000000 0.282816 Ga\n0.000000 0.282816 0.282816 Ga\n0.282816 0.282816 0.000000 Ga\n0.717184 0.000000 0.717184 Ga\n0.000000 0.717184 0.717184 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Y",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Y",
"density": 6.542015468726808,
"density_atomic": 0.05365949215063131,
"volume": 316.81253993754007,
"volume_molar": 11.2228806472764,
"formula_full": "Y4 Ga12 Fe1",
"formula_reduced": "Y4Ga12Fe",
"formula_anonymous": "AB4C12",
"energy": -79.79955828,
"energy_per_atom": -4.694091663529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.79955828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5680361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.601000Z",
"spacegroup": 229
},
{
"id": "mp-542496",
"created_at": "2022-09-04T14:42:49.760807Z",
"structure_string": "Ca6 Ag16 N1\n1.0\n-4.956753 4.956753 4.956753\n4.956753 -4.956753 4.956753\n4.956753 4.956753 -4.956753\nCa Ag N\n6 16 1\ndirect\n0.000000 0.254911 0.254911 Ca\n0.254911 0.000000 0.254911 Ca\n0.745089 0.000000 0.745089 Ca\n0.745089 0.745089 0.000000 Ca\n0.254911 0.254911 0.000000 Ca\n0.000000 0.745089 0.745089 Ca\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.693977 0.346989 0.346989 Ag\n0.346989 0.000000 0.653011 Ag\n0.346989 0.693977 0.346989 Ag\n0.346989 0.346989 0.693977 Ag\n0.346989 0.653011 0.000000 Ag\n0.000000 0.346989 0.653011 Ag\n0.000000 0.653011 0.346989 Ag\n0.653011 0.653011 0.306023 Ag\n0.653011 0.000000 0.346989 Ag\n0.653011 0.346989 0.000000 Ag\n0.653011 0.306023 0.653011 Ag\n0.306023 0.653011 0.653011 Ag\n0.000000 0.000000 0.000000 N\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"N"
],
"chemical_system": "Ag-Ca-N",
"density": 6.750605227703356,
"density_atomic": 0.04721456691113581,
"volume": 487.1377946405631,
"volume_molar": 12.75483638626715,
"formula_full": "Ca6 Ag16 N1",
"formula_reduced": "Ca6Ag16N",
"formula_anonymous": "AB6C16",
"energy": -73.27759011,
"energy_per_atom": -3.1859821786956526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.91659011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0073746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.565000Z",
"spacegroup": 229
}
]
}