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{
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{
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"structure_string": "Sr8 Fe8 O22\n1.0\n5.593504 0.000000 0.000000\n0.000000 7.860152 0.000000\n0.000000 0.000000 11.136137\nSr Fe O\n8 8 22\ndirect\n0.257900 0.241558 0.627793 Sr\n0.742100 0.758442 0.372207 Sr\n0.742100 0.241558 0.372207 Sr\n0.242100 0.258442 0.127793 Sr\n0.242100 0.741558 0.127793 Sr\n0.757900 0.741558 0.872207 Sr\n0.757900 0.258442 0.872207 Sr\n0.257900 0.758442 0.627793 Sr\n0.752459 0.000000 0.622033 Fe\n0.730227 0.500000 0.633471 Fe\n0.247541 0.000000 0.377967 Fe\n0.269773 0.500000 0.366529 Fe\n0.747541 0.500000 0.122033 Fe\n0.769773 0.000000 0.133471 Fe\n0.230227 0.000000 0.866529 Fe\n0.252459 0.500000 0.877967 Fe\n0.769783 0.738328 0.612856 O\n0.500000 0.500000 0.500000 O\n0.230217 0.738328 0.387144 O\n0.500000 0.000000 0.500000 O\n0.487581 0.000000 0.242718 O\n0.000000 0.000000 0.500000 O\n0.001378 0.000000 0.255362 O\n0.230217 0.261672 0.387144 O\n0.730217 0.238328 0.112856 O\n0.987581 0.500000 0.257282 O\n0.501378 0.500000 0.244638 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.730217 0.761672 0.112856 O\n0.269783 0.761672 0.887144 O\n0.512419 0.000000 0.757282 O\n0.000000 0.000000 0.000000 O\n0.998622 0.000000 0.744638 O\n0.269783 0.238328 0.887144 O\n0.012419 0.500000 0.742718 O\n0.769783 0.261672 0.612856 O\n0.498622 0.500000 0.755362 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:19.720551Z",
"structure_string": "Sm4 Ge10 Ir6\n1.0\n-3.046994 5.144283 5.961938\n3.046994 -5.144283 5.961938\n3.046994 5.144283 -5.961938\nSm Ge Ir\n4 10 6\ndirect\n0.860957 0.633359 0.227598 Sm\n0.139043 0.366641 0.772402 Sm\n0.594239 0.866641 0.727598 Sm\n0.405761 0.133359 0.272402 Sm\n0.500000 0.750000 0.250000 Ge\n0.500000 0.250000 0.750000 Ge\n0.223882 0.973882 0.750000 Ge\n0.776118 0.526118 0.750000 Ge\n0.776118 0.026118 0.250000 Ge\n0.223882 0.473882 0.250000 Ge\n0.061934 0.900780 0.161155 Ge\n0.938066 0.099220 0.838845 Ge\n0.260375 0.599220 0.661155 Ge\n0.739625 0.400780 0.338845 Ge\n0.531629 0.641724 0.889905 Ir\n0.468371 0.358276 0.110095 Ir\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.248181 0.858276 0.389905 Ir\n0.751819 0.141724 0.610095 Ir\n",
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{
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"structure_string": "Ta1 Ti1 B4\n1.0\n1.534803 -2.658357 0.000000\n1.534803 2.658357 0.000000\n0.000000 0.000000 6.533962\nTa Ti B\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ti\n0.666667 0.333333 0.743149 B\n0.666667 0.333333 0.256851 B\n0.333333 0.666667 0.743149 B\n0.333333 0.666667 0.256851 B\n",
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{
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{
"id": "mp-1211266",
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"structure_string": "Li16 Mo12 O48\n1.0\n5.214835 0.000000 0.000000\n0.000000 10.533615 0.000000\n0.000000 0.000000 17.980781\nLi Mo O\n16 12 48\ndirect\n0.101002 0.250000 0.249360 Li\n0.898998 0.750000 0.750640 Li\n0.398998 0.750000 0.749360 Li\n0.601002 0.250000 0.250640 Li\n0.247236 0.075696 0.526635 Li\n0.752764 0.924304 0.473365 Li\n0.252764 0.924304 0.026635 Li\n0.752764 0.575696 0.473365 Li\n0.747236 0.075696 0.973365 Li\n0.247236 0.424304 0.526635 Li\n0.747236 0.424304 0.973365 Li\n0.252764 0.575696 0.026635 Li\n0.257792 0.250000 0.700423 Li\n0.742208 0.750000 0.299577 Li\n0.242208 0.750000 0.200423 Li\n0.757792 0.250000 0.799577 Li\n0.281591 0.250000 0.055963 Mo\n0.718409 0.750000 0.944037 Mo\n0.218409 0.750000 0.555963 Mo\n0.781591 0.250000 0.444037 Mo\n0.275288 0.527659 0.344347 Mo\n0.724712 0.472341 0.655653 Mo\n0.224712 0.472341 0.844347 Mo\n0.724712 0.027659 0.655653 Mo\n0.775288 0.527659 0.155653 Mo\n0.275288 0.972341 0.344347 Mo\n0.775288 0.972341 0.155653 Mo\n0.224712 0.027659 0.844347 Mo\n0.083844 0.009786 0.424391 O\n0.916156 0.990214 0.575609 O\n0.416156 0.990214 0.924391 O\n0.916156 0.509786 0.575609 O\n0.583844 0.009786 0.075609 O\n0.083844 0.490214 0.424391 O\n0.583844 0.490214 0.075609 O\n0.416156 0.509786 0.924391 O\n0.077576 0.629163 0.285810 O\n0.922424 0.370837 0.714190 O\n0.422424 0.370837 0.785810 O\n0.922424 0.129163 0.714190 O\n0.577576 0.629163 0.214190 O\n0.077576 0.870837 0.285810 O\n0.577576 0.870837 0.214190 O\n0.422424 0.129163 0.785810 O\n0.352252 0.114915 0.294866 O\n0.647748 0.885085 0.705134 O\n0.147748 0.885085 0.794866 O\n0.647748 0.614915 0.705134 O\n0.852252 0.114915 0.205134 O\n0.352252 0.385085 0.294866 O\n0.852252 0.385085 0.205134 O\n0.147748 0.614915 0.794866 O\n0.083771 0.113962 0.036134 O\n0.916229 0.886038 0.963866 O\n0.416229 0.886038 0.536134 O\n0.916229 0.613962 0.963866 O\n0.583771 0.113962 0.463866 O\n0.083771 0.386038 0.036134 O\n0.583771 0.386038 0.463866 O\n0.416229 0.613962 0.536134 O\n0.055391 0.250000 0.504766 O\n0.944609 0.750000 0.495234 O\n0.444609 0.750000 0.004766 O\n0.555391 0.250000 0.995234 O\n0.058180 0.614350 0.127364 O\n0.941820 0.385650 0.872636 O\n0.441820 0.385650 0.627364 O\n0.941820 0.114350 0.872636 O\n0.558180 0.614350 0.372636 O\n0.058180 0.885650 0.127364 O\n0.558180 0.885650 0.372636 O\n0.441820 0.114350 0.627364 O\n0.357627 0.250000 0.154685 O\n0.642373 0.750000 0.845315 O\n0.142373 0.750000 0.654685 O\n0.857627 0.250000 0.345315 O\n",
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{
"id": "mp-1183963",
"created_at": "2022-09-04T14:43:20.772679Z",
"structure_string": "Cs2 Rb6\n1.0\n5.192263 -8.993264 0.000000\n5.192263 8.993264 0.000000\n0.000000 0.000000 8.292874\nCs Rb\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.164453 0.328906 0.250000 Rb\n0.671094 0.835547 0.250000 Rb\n0.164453 0.835547 0.250000 Rb\n0.835547 0.671094 0.750000 Rb\n0.328906 0.164453 0.750000 Rb\n0.835547 0.164453 0.750000 Rb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"Rb"
],
"chemical_system": "Cs-Rb",
"density": 1.669414896165554,
"density_atomic": 0.010329538047705521,
"volume": 774.4780030871781,
"volume_molar": 58.300194376433765,
"formula_full": "Cs2 Rb6",
"formula_reduced": "CsRb3",
"formula_anonymous": "AB3",
"energy": -7.30391958,
"energy_per_atom": -0.9129899475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.30391958,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.52466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.173000Z",
"spacegroup": 194
},
{
"id": "mp-1018072",
"created_at": "2022-09-04T14:43:20.779311Z",
"structure_string": "K1 Ti1 S2\n1.0\n7.446702 -1.825032 0.000000\n7.446702 1.825032 0.000000\n6.999424 0.000000 3.129245\nK Ti S\n1 1 2\ndirect\n0.181669 0.181669 0.181669 K\n0.013199 0.013199 0.013199 Ti\n0.617812 0.617812 0.617812 S\n0.409321 0.409321 0.409321 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Ti",
"S"
],
"chemical_system": "K-S-Ti",
"density": 2.949823503487018,
"density_atomic": 0.04702794160055043,
"volume": 85.0558171134835,
"volume_molar": 12.805452577855363,
"formula_full": "K1 Ti1 S2",
"formula_reduced": "KTiS2",
"formula_anonymous": "ABC2",
"energy": -23.56820459,
"energy_per_atom": -5.8920511475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.56220459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.137000Z",
"spacegroup": 160
},
{
"id": "mp-1094302",
"created_at": "2022-09-04T14:43:35.274740Z",
"structure_string": "Sr1 Mg3\n1.0\n-1.813083 2.984066 5.582814\n1.813083 -2.984066 5.582814\n1.813083 2.984066 -5.582814\nSr Mg\n1 3\ndirect\n0.654092 0.000000 0.654092 Sr\n0.164032 0.500000 0.664032 Mg\n0.248725 0.241120 0.007605 Mg\n0.766485 0.758880 0.007605 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.2063762264184454,
"density_atomic": 0.033107068762827416,
"volume": 120.8201193725491,
"volume_molar": 18.18989413753734,
"formula_full": "Sr1 Mg3",
"formula_reduced": "SrMg3",
"formula_anonymous": "AB3",
"energy": -6.14143585,
"energy_per_atom": -1.5353589625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14143585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.899000Z",
"spacegroup": 44
}
]
}