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{
"id": "jvasp-119628",
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"structure_string": "Ce2 Fe18 Si8\n1.0\n6.728167 0.000000 -3.764654\n-2.106461 6.389918 -3.764654\n0.034490 0.047685 7.956235\nCe Fe Si\n2 18 8\ndirect\n0.750000 0.750000 0.500001 Ce\n0.250000 0.250000 0.500000 Ce\n0.500000 -0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.948202 0.448201 0.644855 Fe\n0.696653 0.196653 0.644855 Fe\n0.196653 0.948202 0.644855 Fe\n0.448202 0.696653 0.644855 Fe\n0.303347 0.803347 0.355146 Fe\n0.803347 0.051798 0.355145 Fe\n0.051798 0.551798 0.355145 Fe\n0.066810 0.802140 0.000001 Fe\n0.551799 0.303347 0.355145 Fe\n0.697860 0.433190 0.000001 Fe\n0.197860 0.066810 0.000000 Fe\n0.802141 0.933190 0.000001 Fe\n0.302140 0.566810 0.000001 Fe\n0.566811 0.697860 0.000001 Fe\n0.933190 0.197860 0.000001 Fe\n0.433190 0.302140 0.000001 Fe\n0.205886 0.705886 0.751752 Si\n0.954134 0.794114 0.248249 Si\n0.294114 0.454133 0.248248 Si\n0.794114 0.294114 0.248248 Si\n0.454134 0.954134 0.248248 Si\n0.045867 0.205885 0.751752 Si\n0.705886 0.545866 0.751753 Si\n0.545867 0.045866 0.751752 Si\n",
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{
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"structure_string": "Zn8 B3 H3 O14\n1.0\n6.864912 -0.056522 3.198423\n2.015522 6.562613 3.198423\n-0.077150 -0.056522 7.573042\nZn B H O\n8 3 3 14\ndirect\n0.407402 0.407403 0.407402 Zn\n0.516879 0.770383 0.956573 Zn\n0.770382 0.956574 0.516879 Zn\n0.483121 0.043427 0.229617 Zn\n0.956573 0.516880 0.770382 Zn\n0.229617 0.483121 0.043426 Zn\n0.592597 0.592598 0.592597 Zn\n0.043426 0.229617 0.483121 Zn\n0.797528 0.500000 0.202471 B\n0.202471 0.797529 0.500000 B\n0.500000 0.202472 0.797528 B\n0.862836 0.000000 0.137163 H\n0.137164 0.862836 -0.000000 H\n-0.000000 0.137164 0.862836 H\n0.610299 0.541646 0.181948 O\n0.745003 0.000000 0.254996 O\n0.704299 0.704300 0.704299 O\n-0.000000 0.254997 0.745003 O\n0.458353 0.389701 0.818051 O\n0.389700 0.818051 0.458353 O\n0.032741 0.967259 0.500000 O\n0.541646 0.181949 0.610299 O\n0.254996 0.745003 -0.000000 O\n0.181948 0.610300 0.541646 O\n0.818051 0.458354 0.389700 O\n0.967259 0.500000 0.032741 O\n0.295700 0.295700 0.295700 O\n0.500000 0.032742 0.967258 O\n",
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{
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"created_at": "2022-09-04T14:38:14.283363Z",
"updated_at": "2022-09-04T14:38:14.283383Z",
"structure_string": "Ge1 Te7 As4\n1.0\n2.070516 -3.586240 0.000000\n2.070516 3.586240 -0.000000\n0.000000 0.000000 23.201205\nGe Te As\n1 7 4\ndirect\n0.000000 -0.000000 0.500000 Ge\n0.000000 -0.000000 0.273957 Te\n0.000000 -0.000000 0.726042 Te\n0.666668 0.333334 0.851166 Te\n0.333334 0.666668 0.148834 Te\n0.333334 0.666668 0.423283 Te\n0.666668 0.333334 0.576717 Te\n0.000000 0.000000 0.000000 Te\n0.666668 0.333334 0.080044 As\n0.333334 0.666668 0.919956 As\n0.333334 0.666668 0.658118 As\n0.666668 0.333334 0.341881 As\n",
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{
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"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 6.784634 -0.014485\n6.878693 0.000000 0.000000\n0.000000 -2.251303 -7.379244\nCa Sn S\n4 2 8\ndirect\n0.713809 0.250000 0.056433 Ca\n0.286190 0.750000 0.943566 Ca\n0.722656 0.250000 0.552916 Ca\n0.277343 0.750000 0.447083 Ca\n0.241913 0.250000 0.187110 Sn\n0.758086 0.750000 0.812889 Sn\n0.035088 0.250000 0.880853 S\n0.964912 0.750000 0.119145 S\n0.042223 0.250000 0.392026 S\n0.957777 0.750000 0.607973 S\n0.498882 0.507149 0.251571 S\n0.501117 0.007149 0.748428 S\n0.501117 0.492850 0.748428 S\n0.498882 0.992850 0.251571 S\n",
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{
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"created_at": "2022-09-04T14:38:11.131253Z",
"updated_at": "2022-09-04T14:38:11.131277Z",
"structure_string": "Nb4 Bi4 O16\n1.0\n5.073012 -0.000000 0.000000\n-0.000000 5.783494 0.000000\n0.000000 0.000000 11.746358\nNb Bi O\n4 4 16\ndirect\n0.750000 0.845134 0.250000 Nb\n0.750000 0.654865 0.750000 Nb\n0.250000 0.154865 0.750000 Nb\n0.250000 0.345135 0.250000 Nb\n0.275238 0.749999 0.000000 Bi\n0.224762 0.749999 0.500000 Bi\n0.724762 0.250000 0.000000 Bi\n0.775238 0.250000 0.500000 Bi\n0.496166 0.638391 0.309705 O\n0.496166 0.861608 0.690296 O\n0.996165 0.361608 0.809705 O\n0.996165 0.138392 0.190296 O\n0.503834 0.361608 0.690296 O\n0.503834 0.138392 0.309705 O\n0.416871 0.420032 0.099244 O\n0.583129 0.579967 0.900756 O\n0.083129 0.420032 0.400756 O\n0.083129 0.079968 0.599244 O\n0.003834 0.861608 0.809705 O\n0.583129 0.920031 0.099244 O\n0.916870 0.579967 0.599244 O\n0.916870 0.920031 0.400756 O\n0.416871 0.079968 0.900756 O\n0.003834 0.638391 0.190296 O\n",
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{
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"created_at": "2022-09-04T14:35:45.383070Z",
"updated_at": "2022-09-04T14:35:45.383085Z",
"structure_string": "Mn8 Ge4 O16\n1.0\n5.096774 0.000000 0.000000\n0.000000 6.315372 0.000000\n0.000000 0.000000 10.709573\nMn Ge O\n8 4 16\ndirect\n0.012776 0.750000 0.719754 Mn\n0.512776 0.250000 0.780245 Mn\n0.987223 0.250000 0.280245 Mn\n0.487223 0.750000 0.219754 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.936662 0.750000 0.402227 Ge\n0.063337 0.250000 0.597772 Ge\n0.563337 0.750000 0.902227 Ge\n0.436662 0.250000 0.097773 Ge\n0.283469 0.750000 0.406742 O\n0.783468 0.250000 0.093258 O\n0.227015 0.473336 0.665995 O\n0.721302 0.750000 0.054721 O\n0.221302 0.250000 0.445278 O\n0.278697 0.250000 0.945278 O\n0.778697 0.750000 0.554721 O\n0.727015 0.973336 0.834005 O\n0.227015 0.026664 0.665995 O\n0.272985 0.473336 0.165995 O\n0.772984 0.526664 0.334005 O\n0.272985 0.026664 0.165995 O\n0.772984 0.973336 0.334005 O\n0.727015 0.526664 0.834005 O\n0.216531 0.750000 0.906741 O\n0.716531 0.250000 0.593258 O\n",
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{
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"created_at": "2022-09-04T14:38:18.807941Z",
"updated_at": "2022-09-04T14:38:18.807963Z",
"structure_string": "Sb8 O12\n1.0\n3.356036 -0.000000 0.000000\n0.000000 7.739900 0.000000\n0.000000 0.000000 13.271029\nSb O\n8 12\ndirect\n0.749948 0.331186 0.615833 Sb\n0.250053 0.668814 0.384167 Sb\n0.250053 0.168814 0.115833 Sb\n0.750054 0.331186 0.884167 Sb\n0.750054 0.831186 0.615833 Sb\n0.749948 0.831186 0.884167 Sb\n0.249948 0.168814 0.384167 Sb\n0.249948 0.668814 0.115833 Sb\n0.750001 0.209094 0.750000 O\n0.749963 0.310141 0.426830 O\n0.750039 0.810141 0.426830 O\n0.750001 0.709094 0.750000 O\n0.250000 0.790906 0.250000 O\n0.749963 0.810141 0.073170 O\n0.250000 0.290906 0.250000 O\n0.750039 0.310141 0.073170 O\n0.250038 0.689859 0.573170 O\n0.250038 0.189859 0.926831 O\n0.249963 0.689859 0.926831 O\n0.249963 0.189859 0.573170 O\n",
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{
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"structure_string": "Ca4 Sn2 S8\n1.0\n-6.411029 -0.000000 -2.919351\n-0.000000 -7.111582 0.000000\n0.353806 0.000000 7.722158\nCa Sn S\n4 2 8\ndirect\n0.051910 0.522774 0.290659 Ca\n0.738749 0.977226 0.290659 Ca\n0.761251 0.477226 0.709341 Ca\n0.448090 0.022774 0.709341 Ca\n0.460118 0.500000 0.000000 Sn\n0.039882 0.000000 0.000000 Sn\n0.172750 0.750000 0.845502 S\n0.327249 0.250000 0.154498 S\n0.777301 0.250000 0.054601 S\n0.722699 0.750000 0.945399 S\n0.334336 0.395301 0.651011 S\n0.816674 0.104699 0.651011 S\n0.683326 0.604699 0.348989 S\n0.165663 0.895301 0.348989 S\n",
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{
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"structure_string": "Ba6 Bi2 N2\n1.0\n3.840893 -6.652623 0.000000\n3.840893 6.652623 -0.000000\n-0.000000 -0.000000 6.746090\nBa Bi N\n6 2 2\ndirect\n0.159567 0.319135 0.250000 Ba\n0.319135 0.159567 0.750000 Ba\n0.840432 0.159567 0.750000 Ba\n0.840432 0.680864 0.750000 Ba\n0.159567 0.840432 0.250000 Ba\n0.680864 0.840432 0.250000 Ba\n0.333333 0.666666 0.750000 Bi\n0.666666 0.333333 0.250000 Bi\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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"structure_string": "Li4 Mn8 O4 F12\n1.0\n5.176028 0.000000 0.000000\n-0.000000 6.285551 0.000000\n0.000000 0.000000 10.598281\nLi Mn O F\n4 8 4 12\ndirect\n0.520511 0.750000 0.089317 Li\n0.020511 0.250000 0.410683 Li\n0.979489 0.750000 0.589317 Li\n0.479489 0.250000 0.910683 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.507735 0.250000 0.239091 Mn\n0.007735 0.750000 0.260909 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.992266 0.250000 0.739091 Mn\n0.492265 0.750000 0.760909 Mn\n0.837362 0.250000 0.915743 O\n0.337362 0.750000 0.584256 O\n0.662639 0.250000 0.415743 O\n0.162639 0.750000 0.084257 O\n0.294806 0.250000 0.069888 F\n0.711481 0.523455 0.168243 F\n0.711481 0.976544 0.168243 F\n0.211481 0.023455 0.331757 F\n0.211481 0.476544 0.331757 F\n0.794806 0.750000 0.430112 F\n0.205194 0.250000 0.569888 F\n0.788520 0.976544 0.668243 F\n0.788520 0.523455 0.668243 F\n0.288519 0.476544 0.831757 F\n0.288519 0.023455 0.831757 F\n0.705194 0.750000 0.930112 F\n",
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"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 1.4918741186083746,
"spacegroup": 62
}
]
}