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{
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{
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{
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{
"id": "mp-867293",
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{
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"created_at": "2022-09-04T14:39:10.130762Z",
"structure_string": "Sm2 B8 Ir4 Os4\n1.0\n0.000000 0.000000 4.009435\n7.611137 0.000000 0.000000\n0.000000 7.611137 0.000000\nSm B Ir Os\n2 8 4 4\ndirect\n0.248793 0.250000 0.250000 Sm\n0.748793 0.750000 0.750000 Sm\n0.363066 0.911852 0.034792 B\n0.363066 0.588148 0.465208 B\n0.863066 0.534792 0.088148 B\n0.863066 0.965208 0.411852 B\n0.640537 0.088863 0.972785 B\n0.640537 0.411137 0.527215 B\n0.140537 0.472785 0.911137 B\n0.140537 0.027215 0.588863 B\n0.135956 0.404798 0.640220 Ir\n0.135956 0.095202 0.859780 Ir\n0.635956 0.140220 0.595202 Ir\n0.635956 0.359780 0.904798 Ir\n0.861045 0.603716 0.358821 Os\n0.861045 0.896284 0.141179 Os\n0.361045 0.858821 0.396284 Os\n0.361045 0.641179 0.103716 Os\n",
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"formula_full": "Sm2 B8 Ir4 Os4",
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{
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"created_at": "2022-09-04T14:39:10.132769Z",
"structure_string": "Mg2 Ti1 W1 O6\n1.0\n4.922607 -2.608048 0.000000\n4.922607 2.608048 0.000000\n3.540836 0.000000 4.300750\nMg Ti W O\n2 1 1 6\ndirect\n0.772072 0.772072 0.772072 Mg\n0.278082 0.278082 0.278082 Mg\n0.485304 0.485304 0.485304 Ti\n0.982136 0.982136 0.982136 W\n0.585643 0.860347 0.208143 O\n0.363892 0.098454 0.697127 O\n0.697127 0.363892 0.098454 O\n0.098454 0.697127 0.363892 O\n0.860347 0.208143 0.585643 O\n0.208143 0.585643 0.860347 O\n",
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{
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"structure_string": "Lu1 Zr1 Co2\n1.0\n0.000000 3.235168 3.235168\n3.235168 0.000000 3.235168\n3.235168 3.235168 0.000000\nLu Zr Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n",
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{
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{
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"id": "mp-1210463",
"created_at": "2022-09-04T14:39:08.059791Z",
"structure_string": "Na6 Cu2 F12\n1.0\n4.560690 0.000000 -3.161911\n0.000000 5.760849 0.000000\n4.551038 0.000000 6.541608\nNa Cu F\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.014680 0.442243 0.255301 Na\n0.985320 0.557757 0.744699 Na\n0.485320 0.942243 0.244699 Na\n0.514680 0.057757 0.755301 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.164757 0.721450 0.070338 F\n0.835243 0.278550 0.929662 F\n0.335243 0.221450 0.429662 F\n0.664757 0.778550 0.570338 F\n0.883829 0.056504 0.225705 F\n0.116171 0.943496 0.774295 F\n0.616171 0.556504 0.274295 F\n0.383829 0.443496 0.725705 F\n0.285095 0.175599 0.053341 F\n0.714905 0.824401 0.946659 F\n0.214905 0.675599 0.446659 F\n0.785095 0.324401 0.553341 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Cu",
"F"
],
"chemical_system": "Cu-F-Na",
"density": 3.2133601282650885,
"density_atomic": 0.07850246419845376,
"volume": 254.76907259165927,
"volume_molar": 7.671276082208151,
"formula_full": "Na6 Cu2 F12",
"formula_reduced": "Na3CuF6",
"formula_anonymous": "AB3C6",
"energy": -89.65514508,
"energy_per_atom": -4.482757254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.11114508,
"band_gap": 1.2227,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9989722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.116000Z",
"spacegroup": 14
}
]
}