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{
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{
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{
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{
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"structure_string": "Rb1 Ca1 Mg14\n1.0\n6.671555 -0.001272 0.000000\n-3.336879 5.779644 0.000000\n0.000000 0.000000 10.836388\nRb Ca Mg\n1 1 14\ndirect\n0.166741 0.833370 0.125000 Rb\n0.175047 0.337523 0.125000 Ca\n0.163003 0.331501 0.625000 Mg\n0.165071 0.832535 0.625000 Mg\n0.664998 0.331130 0.125000 Mg\n0.669144 0.333674 0.625000 Mg\n0.664998 0.833868 0.125000 Mg\n0.669144 0.835469 0.625000 Mg\n0.342217 0.177679 0.394755 Mg\n0.342217 0.177679 0.855245 Mg\n0.342217 0.664538 0.394755 Mg\n0.342217 0.664538 0.855245 Mg\n0.828122 0.164061 0.377991 Mg\n0.828122 0.164061 0.872009 Mg\n0.818371 0.659186 0.387820 Mg\n0.818371 0.659186 0.862180 Mg\n",
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{
"id": "mp-1069855",
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{
"id": "mp-1196739",
"created_at": "2022-09-04T14:40:09.403104Z",
"structure_string": "K8 Sn4 H8 O4 F24\n1.0\n0.000000 6.776117 8.997119\n6.232246 0.000000 8.997119\n6.232246 6.776117 0.000000\nK Sn H O F\n8 4 8 4 24\ndirect\n0.123541 0.123541 0.876459 K\n0.876459 0.876459 0.123541 K\n0.126459 0.126459 0.373541 K\n0.373541 0.373541 0.126459 K\n0.286284 0.713716 0.713716 K\n0.713716 0.286284 0.286284 K\n0.963716 0.536284 0.536284 K\n0.536284 0.963716 0.963716 K\n0.781327 0.218673 0.781327 Sn\n0.218673 0.781327 0.218673 Sn\n0.468673 0.031327 0.468673 Sn\n0.031327 0.468673 0.031327 Sn\n0.630285 0.516050 0.485783 H\n0.367882 0.485783 0.516050 H\n0.485783 0.367882 0.630285 H\n0.516050 0.630285 0.367882 H\n0.619715 0.733950 0.764217 H\n0.882118 0.764217 0.733950 H\n0.764217 0.882118 0.619715 H\n0.733950 0.619715 0.882118 H\n0.605314 0.605314 0.394686 O\n0.394686 0.394686 0.605314 O\n0.644686 0.644686 0.855314 O\n0.855314 0.855314 0.644686 O\n0.658797 0.120598 0.922155 F\n0.298450 0.922155 0.120598 F\n0.922155 0.298450 0.658797 F\n0.120598 0.658797 0.298450 F\n0.591203 0.129402 0.327845 F\n0.951550 0.327845 0.129402 F\n0.327845 0.951550 0.591203 F\n0.129402 0.591203 0.951550 F\n0.562568 0.435832 0.785802 F\n0.215798 0.785802 0.435832 F\n0.785802 0.215798 0.562568 F\n0.435832 0.562568 0.215798 F\n0.687432 0.814168 0.464198 F\n0.034202 0.464198 0.814168 F\n0.464198 0.034202 0.687432 F\n0.814168 0.687432 0.034202 F\n0.788187 0.229079 0.989896 F\n0.992838 0.989896 0.229079 F\n0.989896 0.992838 0.788187 F\n0.229079 0.788187 0.992838 F\n0.461813 0.020921 0.260104 F\n0.257162 0.260104 0.020921 F\n0.260104 0.257162 0.461813 F\n0.020921 0.461813 0.257162 F\n",
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{
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{
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{
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{
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"structure_string": "Zn4 Cd4 Sb8\n1.0\n6.480964 0.000000 0.000000\n0.000000 8.101453 0.000000\n0.000000 0.000000 8.522934\nZn Cd Sb\n4 4 8\ndirect\n0.948352 0.386458 0.133581 Zn\n0.448352 0.113542 0.866419 Zn\n0.051648 0.886458 0.366419 Zn\n0.551648 0.613542 0.633581 Zn\n0.041071 0.618901 0.869159 Cd\n0.541071 0.881099 0.130841 Cd\n0.958929 0.118901 0.630841 Cd\n0.458929 0.381099 0.369159 Cd\n0.644926 0.070078 0.397757 Sb\n0.144926 0.429922 0.602243 Sb\n0.355074 0.570078 0.102243 Sb\n0.855074 0.929922 0.897757 Sb\n0.364974 0.913489 0.609732 Sb\n0.864974 0.586511 0.390268 Sb\n0.635026 0.413489 0.890268 Sb\n0.135026 0.086511 0.109732 Sb\n",
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"structure_string": "Sr8 Sm4 Bi4 O24\n1.0\n8.622389 0.000000 -0.000000\n0.000000 8.622389 0.000000\n0.000000 0.000000 8.622389\nSr Sm Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.213381 0.296958 0.509654 O\n0.213381 0.703042 0.490346 O\n0.786619 0.296958 0.490346 O\n0.786619 0.703042 0.509654 O\n0.296958 0.509654 0.213381 O\n0.703042 0.490346 0.213381 O\n0.296958 0.490346 0.786619 O\n0.703042 0.509654 0.786619 O\n0.509654 0.213381 0.296958 O\n0.490346 0.213381 0.703042 O\n0.490346 0.786619 0.296958 O\n0.509654 0.786619 0.703042 O\n0.286619 0.203042 0.990346 O\n0.286619 0.796958 0.009654 O\n0.713381 0.203042 0.009654 O\n0.713381 0.796958 0.990346 O\n0.203042 0.990346 0.286619 O\n0.796958 0.009654 0.286619 O\n0.203042 0.009654 0.713381 O\n0.796958 0.990346 0.713381 O\n0.990346 0.286619 0.203042 O\n0.009654 0.286619 0.796958 O\n0.009654 0.713381 0.203042 O\n0.990346 0.713381 0.796958 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-O-Sm-Sr",
"density": 6.533775987195284,
"density_atomic": 0.06239893174438949,
"volume": 641.036615239756,
"volume_molar": 9.65103182321943,
"formula_full": "Sr8 Sm4 Bi4 O24",
"formula_reduced": "Sr2SmBiO6",
"formula_anonymous": "ABC2D6",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.10723527,
"band_gap": 1.9436,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.203000Z",
"spacegroup": 201
},
{
"id": "mp-675545",
"created_at": "2022-09-04T14:40:08.264181Z",
"structure_string": "Ta2 Hg4 F12\n1.0\n5.407605 5.404896 0.000000\n-5.407605 5.404896 0.000000\n0.000000 5.192634 6.073699\nTa Hg F\n2 4 12\ndirect\n0.375824 0.624176 0.750000 Ta\n0.624176 0.375824 0.250000 Ta\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.551112 0.801232 0.755421 F\n0.196800 0.803200 0.750000 F\n0.530520 0.781808 0.431640 F\n0.781808 0.530520 0.931640 F\n0.198768 0.448888 0.744579 F\n0.553084 0.446916 0.750000 F\n0.446916 0.553084 0.250000 F\n0.801232 0.551112 0.255421 F\n0.218192 0.469480 0.068360 F\n0.469480 0.218192 0.568360 F\n0.803200 0.196800 0.250000 F\n0.448888 0.198768 0.244579 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Hg",
"F"
],
"chemical_system": "F-Hg-Ta",
"density": 6.511582987250947,
"density_atomic": 0.05069871376810103,
"volume": 355.03859293813815,
"volume_molar": 11.878291010587832,
"formula_full": "Ta2 Hg4 F12",
"formula_reduced": "TaHg2F6",
"formula_anonymous": "AB2C6",
"energy": -95.23980707,
"energy_per_atom": -5.2911003927777776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.69580707,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0075797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.876000Z",
"spacegroup": 15
}
]
}