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{
"id": "mp-1114072",
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{
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{
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{
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"structure_string": "Rb2 In1 Ga1 I6\n1.0\n0.000000 6.078053 6.078053\n6.078053 0.000000 6.078053\n6.078053 6.078053 0.000000\nRb In Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.744251 0.255749 0.255749 I\n0.255749 0.255749 0.744251 I\n0.255749 0.744251 0.744251 I\n0.255749 0.744251 0.255749 I\n0.744251 0.255749 0.744251 I\n0.744251 0.744251 0.255749 I\n",
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{
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"structure_string": "Rb2 In1 Ge4 As7\n1.0\n1.948264 8.497930 0.000000\n-1.948264 8.497930 0.000000\n0.000000 0.033842 12.663823\nRb In Ge As\n2 1 4 7\ndirect\n0.269214 0.269214 0.665069 Rb\n0.735623 0.735623 0.145974 Rb\n0.468101 0.468101 0.089029 In\n0.025827 0.025827 0.863965 Ge\n0.970765 0.970765 0.370731 Ge\n0.340718 0.340718 0.959159 Ge\n0.530146 0.530146 0.600731 Ge\n0.595337 0.595337 0.775865 As\n0.404964 0.404964 0.289302 As\n0.073273 0.073273 0.048047 As\n0.942818 0.942818 0.563245 As\n0.880570 0.880570 0.843042 As\n0.117060 0.117060 0.352641 As\n0.645584 0.645584 0.472460 As\n",
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{
"id": "mp-1113550",
"created_at": "2022-09-04T14:44:21.743233Z",
"structure_string": "Rb2 In1 Hg1 Br6\n1.0\n0.000000 5.683686 5.683686\n5.683686 0.000000 5.683686\n5.683686 5.683686 0.000000\nRb In Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.757769 0.242231 0.242231 Br\n0.242231 0.242231 0.757769 Br\n0.242231 0.757769 0.757769 Br\n0.242231 0.757769 0.242231 Br\n0.757769 0.242231 0.757769 Br\n0.757769 0.757769 0.242231 Br\n",
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{
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"created_at": "2022-09-04T14:45:11.586218Z",
"structure_string": "Rb2 In1 Hg1 Cl6\n1.0\n0.000000 5.408000 5.408000\n5.408000 0.000000 5.408000\n5.408000 5.408000 0.000000\nRb In Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.761616 0.238384 0.238384 Cl\n0.238384 0.238384 0.761616 Cl\n0.238384 0.761616 0.761616 Cl\n0.238384 0.761616 0.238384 Cl\n0.761616 0.238384 0.761616 Cl\n0.761616 0.761616 0.238384 Cl\n",
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{
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"structure_string": "Rb2 In1 Hg1 F6\n1.0\n0.000000 4.661546 4.661546\n4.661546 0.000000 4.661546\n4.661546 4.661546 0.000000\nRb In Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.773014 0.226986 0.226986 F\n0.226986 0.226986 0.773014 F\n0.226986 0.773014 0.773014 F\n0.226986 0.773014 0.226986 F\n0.773014 0.226986 0.773014 F\n0.773014 0.773014 0.226986 F\n",
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{
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{
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{
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{
"id": "mp-504506",
"created_at": "2022-09-04T14:39:19.059218Z",
"structure_string": "Rb1 In1 Mo2 O8\n1.0\n2.973546 -5.150333 0.000000\n2.973546 5.150333 0.000000\n0.000000 0.000000 7.886453\nRb In Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.666667 0.333333 0.763232 Mo\n0.333333 0.666667 0.236768 Mo\n0.332049 0.166025 0.833120 O\n0.833975 0.166025 0.833120 O\n0.833975 0.667951 0.833120 O\n0.166025 0.833975 0.166880 O\n0.333333 0.666667 0.458547 O\n0.666667 0.333333 0.541453 O\n0.166025 0.332049 0.166880 O\n0.667951 0.833975 0.166880 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"In",
"Mo",
"O"
],
"chemical_system": "In-Mo-O-Rb",
"density": 3.5757339538882857,
"density_atomic": 0.04967748031413694,
"volume": 241.55814514177578,
"volume_molar": 12.122476264735699,
"formula_full": "Rb1 In1 Mo2 O8",
"formula_reduced": "RbIn(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -89.95783602,
"energy_per_atom": -7.496486335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.05783602,
"band_gap": 3.9692,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003962,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.953000Z",
"spacegroup": 164
}
]
}