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"structure_string": "Sc4 Mo4 N12\n1.0\n9.251115 -0.526088 -0.517044\n-2.585316 5.083874 -0.380062\n-1.499780 -2.655577 7.201507\nSc Mo N\n4 4 12\ndirect\n0.678168 0.605046 0.327181 Sc\n0.321832 0.394954 0.672819 Sc\n0.765920 0.788909 0.892615 Sc\n0.234080 0.211091 0.107385 Sc\n0.980315 0.731367 0.680975 Mo\n0.019685 0.268633 0.319025 Mo\n0.596886 0.986765 0.178953 Mo\n0.403114 0.013235 0.821047 Mo\n0.810797 0.813400 0.633377 N\n0.189203 0.186600 0.366623 N\n0.812780 0.374015 0.382684 N\n0.187220 0.625985 0.617316 N\n0.972523 0.700447 0.898504 N\n0.027477 0.299553 0.101496 N\n0.548651 0.859706 0.887105 N\n0.451349 0.140294 0.112895 N\n0.787883 0.864986 0.189355 N\n0.212117 0.135014 0.810645 N\n0.521222 0.298406 0.746825 N\n0.478778 0.701594 0.253175 N\n",
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"formula_full": "Sc4 Mo4 N12",
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"updated_at": "2021-11-28T01:34:58.233000Z",
"spacegroup": 2
},
{
"id": "mp-1214495",
"created_at": "2022-09-04T14:40:37.323116Z",
"structure_string": "Ba6 Ti2 O10\n1.0\n-3.708737 3.708737 6.002572\n3.708737 -3.708737 6.002572\n3.708737 3.708737 -6.002572\nBa Ti O\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.181403 0.681403 0.862807 Ba\n0.818597 0.318597 0.137193 Ba\n0.681403 0.818597 0.500000 Ba\n0.318597 0.181403 0.500000 Ba\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.795497 0.295497 0.776671 O\n0.204503 0.704503 0.223329 O\n0.518826 0.018826 0.223329 O\n0.295497 0.518826 0.500000 O\n0.981174 0.204503 0.500000 O\n0.481174 0.981174 0.776671 O\n0.704503 0.481174 0.500000 O\n0.018826 0.795497 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"density_atomic": 0.05450333306361668,
"volume": 330.25503190768666,
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"formula_full": "Ba6 Ti2 O10",
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"updated_at": "2021-11-28T01:34:58.231000Z",
"spacegroup": 140
},
{
"id": "mp-1329467",
"created_at": "2022-09-04T14:40:33.158342Z",
"structure_string": "Li16 Ti16 O32\n1.0\n7.763409 0.000000 0.000000\n-1.706695 8.573623 0.000000\n-0.001239 -4.443459 9.499877\nLi Ti O\n16 16 32\ndirect\n0.906861 0.008771 0.257466 Li\n0.766288 0.400148 0.755892 Li\n0.353422 0.222646 0.992150 Li\n0.508734 0.147420 0.511155 Li\n0.751667 0.080898 0.743967 Li\n0.847435 0.718758 0.499137 Li\n0.413292 0.510814 0.761227 Li\n0.498806 0.834430 0.499517 Li\n0.596914 0.477006 0.237504 Li\n0.163233 0.259535 0.519008 Li\n0.251377 0.585320 0.248563 Li\n0.243305 0.235014 0.245661 Li\n0.661381 0.757934 0.014108 Li\n0.094279 0.973692 0.741726 Li\n0.262826 0.895678 0.257063 Li\n0.008911 0.641627 0.012497 Li\n0.688667 0.106949 0.994295 Ti\n0.829525 0.044740 0.504752 Ti\n0.690001 0.447201 0.986942 Ti\n0.827099 0.377094 0.498819 Ti\n0.437847 0.196974 0.742980 Ti\n0.922052 0.345739 0.259171 Ti\n0.584007 0.129661 0.261042 Ti\n0.081459 0.285996 0.771480 Ti\n0.933547 0.695020 0.244994 Ti\n0.433551 0.853647 0.749864 Ti\n0.082206 0.628091 0.761682 Ti\n0.581769 0.785780 0.265294 Ti\n0.182054 0.602930 0.499390 Ti\n0.317071 0.534882 0.009717 Ti\n0.173075 0.937205 0.497582 Ti\n0.325503 0.876946 0.003083 Ti\n0.877710 0.189718 0.876105 O\n0.958630 0.168326 0.632653 O\n0.556677 0.321752 0.868114 O\n0.961500 0.504689 0.627471 O\n0.873866 0.543294 0.872338 O\n0.227943 0.093153 0.872666 O\n0.301754 0.064832 0.622192 O\n0.690619 0.263406 0.376292 O\n0.628172 0.285528 0.625379 O\n0.974524 0.839920 0.623184 O\n0.529285 0.636735 0.888892 O\n0.792148 0.222801 0.130665 O\n0.462780 0.006451 0.126162 O\n0.371882 0.041279 0.369652 O\n0.210429 0.413105 0.883279 O\n0.724887 0.593428 0.372720 O\n0.283717 0.387480 0.636796 O\n0.803142 0.564675 0.121796 O\n0.628060 0.946718 0.628792 O\n0.556295 0.972028 0.880066 O\n0.202158 0.759868 0.878229 O\n0.467499 0.338817 0.122293 O\n0.045915 0.141163 0.376624 O\n0.381666 0.696973 0.381583 O\n0.305007 0.721604 0.629652 O\n0.707650 0.911973 0.385486 O\n0.784798 0.889128 0.134833 O\n0.141010 0.442931 0.140191 O\n0.057666 0.471578 0.380641 O\n0.457457 0.668411 0.135417 O\n0.050721 0.818200 0.370605 O\n0.129257 0.786262 0.125840 O\n",
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"volume": 632.3169616810053,
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"formula_full": "Li16 Ti16 O32",
"formula_reduced": "LiTiO2",
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}
]
}