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{
"id": "mp-15221",
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{
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{
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"structure_string": "Na24 Pb4 O16\n1.0\n-5.649759 5.649759 5.649759\n5.649759 -5.649759 5.649759\n5.649759 5.649759 -5.649759\nNa Pb O\n24 4 16\ndirect\n0.467519 0.742758 0.467519 Na\n0.724761 0.724761 0.257242 Na\n0.233840 0.453574 0.453574 Na\n0.257242 0.724761 0.724761 Na\n0.780266 0.000000 0.546426 Na\n0.532481 0.000000 0.275239 Na\n0.453574 0.453574 0.233840 Na\n0.766160 0.219734 0.219734 Na\n0.546426 0.000000 0.780266 Na\n0.453574 0.233840 0.453574 Na\n0.724761 0.257242 0.724761 Na\n0.000000 0.780266 0.546426 Na\n0.742758 0.467519 0.467519 Na\n0.467519 0.467519 0.742758 Na\n0.000000 0.275239 0.532481 Na\n0.532481 0.275239 0.000000 Na\n0.275239 0.532481 0.000000 Na\n0.546426 0.780266 0.000000 Na\n0.219734 0.766160 0.219734 Na\n0.275239 0.000000 0.532481 Na\n0.219734 0.219734 0.766160 Na\n0.000000 0.546426 0.780266 Na\n0.780266 0.546426 0.000000 Na\n0.000000 0.532481 0.275239 Na\n0.000000 0.000000 0.253929 Pb\n0.000000 0.253929 0.000000 Pb\n0.746071 0.746071 0.746071 Pb\n0.253929 0.000000 0.000000 Pb\n0.000000 0.768841 0.286469 O\n0.500000 0.500000 0.000000 O\n0.000000 0.286469 0.768841 O\n0.231159 0.231159 0.517628 O\n0.713531 0.713531 0.482372 O\n0.768841 0.286469 0.000000 O\n0.768841 0.000000 0.286469 O\n0.231159 0.517628 0.231159 O\n0.000000 0.500000 0.500000 O\n0.517628 0.231159 0.231159 O\n0.482372 0.713531 0.713531 O\n0.286469 0.768841 0.000000 O\n0.286469 0.000000 0.768841 O\n0.000000 0.000000 0.000000 O\n0.713531 0.482372 0.713531 O\n0.500000 0.000000 0.500000 O\n",
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"formula_full": "Na24 Pb4 O16",
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{
"id": "mp-31417",
"created_at": "2022-09-04T14:45:37.888800Z",
"structure_string": "Nd6 Ta2 O14\n1.0\n3.848945 -5.461611 0.000000\n3.848945 5.461611 0.000000\n0.000000 0.000000 7.743571\nNd Ta O\n6 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.999259 0.535283 0.250000 Nd\n0.000741 0.464717 0.750000 Nd\n0.535283 0.999259 0.750000 Nd\n0.464717 0.000741 0.250000 Nd\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.942880 0.057120 0.750000 O\n0.057120 0.942880 0.250000 O\n0.364893 0.635107 0.250000 O\n0.635107 0.364893 0.750000 O\n0.370573 0.629427 0.750000 O\n0.629427 0.370573 0.250000 O\n0.313619 0.068979 0.970545 O\n0.686381 0.931021 0.470545 O\n0.313619 0.068979 0.529455 O\n0.686381 0.931021 0.029455 O\n0.068979 0.313619 0.470545 O\n0.931021 0.686381 0.970545 O\n0.931021 0.686381 0.529455 O\n0.068979 0.313619 0.029455 O\n",
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"volume": 325.56203175109715,
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"formula_full": "Nd6 Ta2 O14",
"formula_reduced": "Nd3TaO7",
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"updated_at": "2021-11-28T01:37:10.104000Z",
"spacegroup": 63
},
{
"id": "mp-1080840",
"created_at": "2022-09-04T14:45:56.528995Z",
"structure_string": "K3 Sm1 N6\n1.0\n6.293570 3.731738 0.000000\n-6.293570 3.731738 0.000000\n0.000000 2.401957 5.772384\nK Sm N\n3 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.804661 0.195339 0.500000 K\n0.195339 0.804661 0.500000 K\n0.000000 0.000000 0.000000 Sm\n0.814998 0.814998 0.763760 N\n0.185002 0.185002 0.236240 N\n0.072796 0.338790 0.769092 N\n0.338790 0.072796 0.769092 N\n0.927204 0.661210 0.230908 N\n0.661210 0.927204 0.230908 N\n",
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"volume": 271.13989393679634,
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"formula_full": "K3 Sm1 N6",
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"spacegroup": 12
},
{
"id": "mp-570070",
"created_at": "2022-09-04T14:45:43.173120Z",
"structure_string": "Yb4 Ge6 Rh7\n1.0\n-4.174287 4.174287 4.174287\n4.174287 -4.174287 4.174287\n4.174287 4.174287 -4.174287\nYb Ge Rh\n4 6 7\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.679711 0.679711 0.000000 Ge\n0.320289 0.000000 0.320289 Ge\n0.000000 0.320289 0.320289 Ge\n0.320289 0.320289 0.000000 Ge\n0.679711 0.000000 0.679711 Ge\n0.000000 0.679711 0.679711 Ge\n0.750000 0.250000 0.500000 Rh\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.250000 0.500000 0.750000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Na4 Ni4 O8\n1.0\n-1.483470 2.679993 0.017078\n-1.210968 -2.597098 6.293534\n5.378664 5.426953 3.191931\nNa Ni O\n4 4 8\ndirect\n0.125035 0.875087 0.625033 Na\n0.375247 0.625000 0.875062 Na\n0.624880 0.374974 0.124986 Na\n0.874877 0.124947 0.374933 Na\n0.500112 0.500162 0.499802 Ni\n0.749986 0.249892 0.750200 Ni\n0.000209 0.000165 0.999795 Ni\n0.249697 0.749780 0.250214 Ni\n0.041668 0.473247 0.328542 O\n0.292253 0.223775 0.578902 O\n0.541926 0.973343 0.828526 O\n0.792255 0.723734 0.078945 O\n0.208220 0.276742 0.921457 O\n0.457695 0.026200 0.171036 O\n0.708006 0.776683 0.421471 O\n0.957934 0.526268 0.671096 O\n",
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{
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"structure_string": "Mg4 Ga2 B4 Ir10\n1.0\n9.493828 0.000000 0.000000\n0.000000 9.493828 0.000000\n0.000000 0.000000 2.941131\nMg Ga B Ir\n4 2 4 10\ndirect\n0.824879 0.324879 0.000000 Mg\n0.175121 0.675121 0.000000 Mg\n0.324879 0.175121 0.000000 Mg\n0.675121 0.824879 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.626852 0.126852 0.000000 B\n0.373148 0.873148 0.000000 B\n0.126852 0.373148 0.000000 B\n0.873148 0.626852 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.714845 0.571934 0.500000 Ir\n0.285155 0.428066 0.500000 Ir\n0.214845 0.928066 0.500000 Ir\n0.785155 0.071934 0.500000 Ir\n0.428066 0.714845 0.500000 Ir\n0.571934 0.285155 0.500000 Ir\n0.071934 0.214845 0.500000 Ir\n0.928066 0.785155 0.500000 Ir\n",
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{
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"id": "mp-1193276",
"created_at": "2022-09-04T14:45:56.554035Z",
"structure_string": "Ti2 Zn2 O12 F12\n1.0\n-5.140453 0.000000 -3.055648\n5.056670 0.000000 -5.713906\n0.000000 -9.005114 0.000000\nTi Zn O F\n2 2 12 12\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.176022 0.590931 0.320231 O\n0.176022 0.090931 0.179769 O\n0.823978 0.409069 0.679769 O\n0.823978 0.909069 0.820231 O\n0.913329 0.735249 0.538755 O\n0.913329 0.235249 0.961245 O\n0.086671 0.264751 0.461245 O\n0.086671 0.764751 0.038755 O\n0.259534 0.529371 0.640737 O\n0.259534 0.029371 0.859263 O\n0.740466 0.470629 0.359263 O\n0.740466 0.970629 0.140737 O\n0.550262 0.769673 0.550144 F\n0.550262 0.269673 0.949856 F\n0.449738 0.230327 0.449856 F\n0.449738 0.730327 0.050144 F\n0.324379 0.897339 0.336627 F\n0.324379 0.397339 0.163373 F\n0.675621 0.102661 0.663373 F\n0.675621 0.602661 0.836627 F\n0.231620 0.959279 0.617064 F\n0.231620 0.459278 0.882936 F\n0.768380 0.040722 0.382936 F\n0.768380 0.540721 0.117064 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"O",
"F"
],
"chemical_system": "F-O-Ti-Zn",
"density": 2.6597460422209127,
"density_atomic": 0.06936866768716066,
"volume": 403.6404465237045,
"volume_molar": 8.681355662125004,
"formula_full": "Ti2 Zn2 O12 F12",
"formula_reduced": "TiZn(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -127.81850306,
"energy_per_atom": -4.564946537857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.03050306,
"band_gap": 0.0064999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0077417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.819000Z",
"spacegroup": 14
}
]
}