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"structure_string": "Ba8 Br12 O2\n1.0\n10.412649 0.000000 0.000000\n-5.206325 9.017619 -0.000000\n0.000000 -0.000000 7.902812\nBa Br O\n8 12 2\ndirect\n0.198366 0.801634 -0.000917 Ba\n0.333333 0.666667 0.420931 Ba\n0.603268 0.801634 -0.000917 Ba\n0.801634 0.198366 0.499083 Ba\n0.396732 0.198366 0.499083 Ba\n0.801634 0.603268 0.499083 Ba\n0.666667 0.333333 0.920930 Ba\n0.198366 0.396732 -0.000917 Ba\n0.940378 0.470189 0.207818 Br\n0.470189 0.529811 0.707818 Br\n0.529811 0.059622 0.207818 Br\n0.141650 0.858349 0.394846 Br\n0.470189 0.940378 0.707818 Br\n0.059621 0.529811 0.707818 Br\n0.141650 0.283301 0.394846 Br\n0.858349 0.716699 0.894846 Br\n0.283301 0.141651 0.894846 Br\n0.529811 0.470189 0.207818 Br\n0.716699 0.858349 0.394846 Br\n0.858349 0.141651 0.894846 Br\n0.333333 0.666667 0.099395 O\n0.666667 0.333333 0.599395 O\n",
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"structure_string": "Sr8 Cl12 O2\n1.0\n9.486424 -0.000000 -0.000000\n-4.743212 8.215484 0.000000\n-0.000000 -0.000000 7.193479\nSr Cl O\n8 12 2\ndirect\n0.666667 0.333333 0.827370 Sr\n0.803834 0.196165 0.394581 Sr\n0.607669 0.803834 0.894581 Sr\n0.196165 0.803834 0.894581 Sr\n0.392330 0.196165 0.394581 Sr\n0.803834 0.607669 0.394581 Sr\n0.196165 0.392330 0.894581 Sr\n0.333333 0.666667 0.327370 Sr\n0.279914 0.139957 0.786913 Cl\n0.139957 0.860043 0.286913 Cl\n0.466988 0.533012 0.606669 Cl\n0.933975 0.466988 0.106669 Cl\n0.466988 0.933975 0.606669 Cl\n0.066024 0.533012 0.606669 Cl\n0.533012 0.466988 0.106669 Cl\n0.860043 0.139957 0.786913 Cl\n0.720086 0.860043 0.286913 Cl\n0.139957 0.279914 0.286913 Cl\n0.860043 0.720086 0.786913 Cl\n0.533012 0.066024 0.106669 Cl\n0.333333 0.666667 -0.000411 O\n0.666667 0.333333 0.499589 O\n",
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{
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"structure_string": "Cr10 S12\n1.0\n6.006171 -0.000000 -0.000000\n-3.003085 5.201497 0.000000\n-0.000000 0.000000 11.248917\nCr S\n10 12\ndirect\n0.000000 0.000000 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.989827 Cr\n0.333333 0.666667 0.510174 Cr\n0.666667 0.333333 0.010173 Cr\n0.666667 0.333333 0.489827 Cr\n0.000000 0.000000 0.750000 Cr\n0.009674 0.337489 0.377490 S\n0.672186 0.662512 0.877490 S\n0.009674 0.672187 0.122510 S\n0.662511 0.990326 0.122510 S\n0.327813 0.337489 0.122510 S\n0.672187 0.009675 0.622510 S\n0.990325 0.662512 0.622510 S\n0.337489 0.327813 0.622510 S\n0.990325 0.327813 0.877490 S\n0.337489 0.009675 0.877490 S\n0.662511 0.672187 0.377490 S\n0.327813 0.990326 0.377490 S\n",
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"structure_string": "Li4 Ti3 V3 O12\n1.0\n5.078598 0.000735 0.000585\n1.733905 5.709874 -0.021623\n1.729211 1.171260 7.518891\nLi Ti V O\n4 3 3 12\ndirect\n0.501838 0.665193 0.334410 Li\n0.498162 0.334807 0.665591 Li\n0.992822 0.834526 0.166012 Li\n0.007179 0.165474 0.833989 Li\n0.516437 0.829545 0.667110 Ti\n0.500000 0.500000 0.000001 Ti\n0.483563 0.170455 0.332891 Ti\n-0.000000 -0.000000 0.500000 V\n0.994729 0.670819 0.828976 V\n0.005272 0.329181 0.171025 V\n0.264417 0.489108 0.238894 O\n0.257498 0.812898 0.906266 O\n0.745632 0.311730 0.408377 O\n0.760712 0.641031 0.078273 O\n0.254369 0.688270 0.591624 O\n0.757671 0.991618 0.738740 O\n0.735583 0.510892 0.761106 O\n0.732702 0.857530 0.420395 O\n0.267299 0.142470 0.579606 O\n0.742503 0.187102 0.093735 O\n0.242330 0.008382 0.261261 O\n0.239289 0.358969 0.921727 O\n",
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"structure_string": "Ho4 Zr4 O14\n1.0\n-0.000000 5.250439 5.250439\n5.250439 -0.000000 5.250439\n5.250439 5.250439 -0.000000\nHo Zr O\n4 4 14\ndirect\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.908383 0.341617 0.908383 O\n0.341617 0.341617 0.908383 O\n0.908383 0.908383 0.341617 O\n0.341617 0.908383 0.341617 O\n0.625000 0.625000 0.625000 O\n0.375000 0.375000 0.375000 O\n0.091617 0.658383 0.091617 O\n0.658383 0.091617 0.658383 O\n0.091617 0.091617 0.658383 O\n0.091617 0.658383 0.658383 O\n0.908383 0.341617 0.341617 O\n0.658383 0.091617 0.091617 O\n0.658383 0.658383 0.091617 O\n0.341617 0.908383 0.908383 O\n",
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"updated_at": "2022-09-04T14:35:41.061955Z",
"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n5.194394 0.034577 -0.000005\n2.153029 4.727357 -0.000037\n1.520689 -2.346472 8.330437\nLi Mn Cr O\n4 3 3 12\ndirect\n0.169664 0.830198 0.660557 Li\n0.830200 0.169668 0.339445 Li\n0.580094 0.920001 0.839888 Li\n0.919997 0.580096 0.160112 Li\n-0.000000 0.000001 -0.000000 Mn\n0.336046 0.663974 0.327930 Mn\n0.663971 0.336048 0.672068 Mn\n0.084675 0.415317 0.830654 Cr\n0.415317 0.084674 0.169348 Cr\n0.749998 0.750000 0.500002 Cr\n0.872771 0.175980 0.831903 O\n0.781642 0.781644 0.000000 O\n0.566720 0.874372 0.326212 O\n0.525578 0.525584 0.499999 O\n0.655914 0.295321 0.168090 O\n0.218356 0.218355 0.000001 O\n0.451857 0.107098 0.673784 O\n0.175978 0.872773 0.168097 O\n0.107097 0.451859 0.326217 O\n0.874371 0.566720 0.673790 O\n0.295321 0.655916 0.831910 O\n0.974420 0.974422 0.500000 O\n",
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"structure_string": "Mg6 B4 O12\n1.0\n4.530278 0.000000 0.000000\n0.000000 5.418218 0.000000\n0.000000 0.000000 8.457302\nMg B O\n6 4 12\ndirect\n0.000000 0.500000 0.813214 Mg\n0.500000 0.000000 0.686786 Mg\n0.000000 0.500000 0.186786 Mg\n0.500000 0.000000 0.313214 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.045632 0.243948 0.500000 B\n0.454368 0.743948 0.000000 B\n0.954368 0.756052 0.500000 B\n0.545632 0.256052 0.000000 B\n0.749438 0.679044 0.000000 O\n0.249438 0.820956 0.500000 O\n0.750562 0.179044 0.500000 O\n0.250562 0.320956 0.000000 O\n0.201547 0.295542 0.639072 O\n0.298453 0.795542 0.139072 O\n0.701547 0.204458 0.860928 O\n0.298453 0.795542 0.860928 O\n0.798453 0.704458 0.360928 O\n0.701547 0.204458 0.139072 O\n0.798453 0.704458 0.639072 O\n0.201547 0.295542 0.360928 O\n",
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"updated_at": "2022-09-04T14:35:46.295096Z",
"structure_string": "K2 Ba1 Co1 N6 O12\n1.0\n6.421903 -0.000000 3.707688\n2.140635 6.054629 3.707688\n-0.000000 -0.000000 7.415375\nK Ba Co N O\n2 1 1 6 12\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Co\n0.185259 0.814740 0.185261 N\n0.814739 0.185260 0.814741 N\n0.814739 0.185260 0.185261 N\n0.814739 0.814740 0.185261 N\n0.185259 0.814740 0.814741 N\n0.185260 0.185260 0.814741 N\n0.350902 0.143132 0.649099 O\n0.143131 0.856868 0.649099 O\n0.350901 0.649098 0.856869 O\n0.649097 0.856868 0.350903 O\n0.856867 0.649098 0.143133 O\n0.856867 0.350902 0.649099 O\n0.350901 0.856868 0.143133 O\n0.649097 0.350902 0.143132 O\n0.856868 0.143132 0.350903 O\n0.143132 0.350902 0.856869 O\n0.649098 0.143132 0.856869 O\n0.143131 0.649098 0.350903 O\n",
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"structure_string": "Li2 Sc2 P4 O14\n1.0\n4.932943 -0.045526 0.000000\n-2.424768 6.673342 0.000000\n0.000000 0.000000 8.373817\nLi Sc P O\n2 2 4 14\ndirect\n0.813368 0.334109 0.358166 Li\n0.186630 0.665891 0.858167 Li\n0.779280 0.265577 0.000628 Sc\n0.220719 0.734423 0.500628 Sc\n0.593497 0.469178 0.679260 P\n0.193074 0.074637 0.786210 P\n0.806925 0.925362 0.286210 P\n0.406501 0.530821 0.179260 P\n0.388037 0.236136 0.656509 O\n0.925528 0.125550 0.821443 O\n0.373508 0.082012 0.936077 O\n0.242262 0.514330 0.337249 O\n0.626490 0.917987 0.436077 O\n0.757737 0.485670 0.837249 O\n0.074471 0.874449 0.321443 O\n0.128351 0.872685 0.701712 O\n0.871647 0.127314 0.201712 O\n0.397650 0.594839 0.680935 O\n0.203916 0.491286 0.034813 O\n0.796083 0.508713 0.534813 O\n0.611962 0.763863 0.156509 O\n0.602349 0.405160 0.180935 O\n",
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"structure_string": "Na4 Cr4 O14\n1.0\n6.909867 0.128626 -2.570461\n-1.940409 4.803607 4.676295\n2.002915 -4.798810 4.609378\nNa Cr O\n4 4 14\ndirect\n0.676975 0.940049 0.622931 Na\n0.323025 0.059951 0.377068 Na\n0.250618 0.365075 0.841270 Na\n0.749382 0.634925 0.158729 Na\n0.199966 0.825188 0.869609 Cr\n0.800035 0.174813 0.130390 Cr\n0.760855 0.507748 0.656134 Cr\n0.239145 0.492253 0.343865 Cr\n0.208898 0.323806 0.503013 O\n0.791102 0.676195 0.496986 O\n0.374909 0.456240 0.169057 O\n0.625092 0.543760 0.830942 O\n0.353422 0.746678 0.441905 O\n0.646578 0.253323 0.558094 O\n0.236798 0.021472 0.741211 O\n0.122826 0.865572 0.086339 O\n0.763203 0.978528 0.258788 O\n0.003591 0.568699 0.753843 O\n0.596887 0.208229 0.122750 O\n0.403113 0.791771 0.877249 O\n0.877174 0.134429 0.913660 O\n-0.003592 0.431301 0.246156 O\n",
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"created_at": "2022-09-04T14:35:42.758036Z",
"updated_at": "2022-09-04T14:35:42.758059Z",
"structure_string": "Sc10 In8 Rh4\n1.0\n3.348381 0.000000 0.000000\n0.000000 7.678378 -0.000000\n0.000000 -0.000000 17.563295\nSc In Rh\n10 8 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.744439 0.779119 Sc\n0.000000 0.255561 0.220881 Sc\n0.000000 0.244439 0.720881 Sc\n0.000000 0.755561 0.279119 Sc\n0.000000 0.875670 0.586056 Sc\n0.000000 0.124330 0.413943 Sc\n0.000000 0.375670 0.913943 Sc\n0.000000 0.624330 0.086057 Sc\n0.500000 0.068534 0.851394 In\n0.500000 0.931466 0.148606 In\n0.500000 0.702824 0.934238 In\n0.500000 0.297176 0.065762 In\n0.500000 0.202824 0.565762 In\n0.500000 0.568534 0.648605 In\n0.500000 0.431466 0.351394 In\n0.500000 0.797176 0.434238 In\n0.500000 0.537541 0.194601 Rh\n0.500000 0.462459 0.805399 Rh\n0.500000 0.037541 0.305399 Rh\n0.500000 0.962459 0.694601 Rh\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"In",
"Rh"
],
"chemical_system": "In-Rh-Sc",
"density": 6.544729096630071,
"density_atomic": 0.048720566304704116,
"volume": 451.5546856005209,
"volume_molar": 12.360572170563099,
"formula_full": "Sc10 In8 Rh4",
"formula_reduced": "Sc5(In2Rh)2",
"formula_anonymous": "A2B4C5",
"energy_above_hull": 1.7889874663636365,
"spacegroup": 55
}
]
}