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{
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{
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{
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"structure_string": "K3 Nb3 B2 O12\n1.0\n4.471596 -7.745032 0.000000\n4.471596 7.745032 0.000000\n0.000000 0.000000 3.966009\nK Nb B O\n3 3 2 12\ndirect\n0.404145 0.000000 0.500000 K\n0.595855 0.595855 0.500000 K\n0.000000 0.404145 0.500000 K\n0.752987 0.000000 0.000000 Nb\n0.247013 0.247013 0.000000 Nb\n0.000000 0.752987 0.000000 Nb\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.189633 0.685509 0.000000 O\n0.685509 0.189633 0.000000 O\n0.810367 0.495876 0.000000 O\n0.504124 0.314491 0.000000 O\n0.314491 0.504124 0.000000 O\n0.495876 0.810367 0.000000 O\n0.735636 0.000000 0.500000 O\n0.264364 0.264364 0.500000 O\n0.000000 0.735636 0.500000 O\n0.177933 0.000000 0.000000 O\n0.822067 0.822067 0.000000 O\n0.000000 0.177933 0.000000 O\n",
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{
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"structure_string": "Ta24 Si8\n1.0\n10.233559 0.000000 0.000000\n0.000000 10.233559 0.000000\n0.000000 0.000000 5.215387\nTa Si\n24 8\ndirect\n0.517495 0.646408 0.273098 Ta\n0.400444 0.085842 0.029468 Ta\n0.713338 0.812143 0.513063 Ta\n0.900444 0.585842 0.470532 Ta\n0.853592 0.017495 0.773098 Ta\n0.017495 0.146408 0.226902 Ta\n0.786662 0.687857 0.986937 Ta\n0.286662 0.187857 0.513063 Ta\n0.687857 0.213338 0.013063 Ta\n0.414158 0.900444 0.529468 Ta\n0.812143 0.286662 0.486937 Ta\n0.353592 0.517495 0.726902 Ta\n0.646408 0.482505 0.726902 Ta\n0.146408 0.982505 0.773098 Ta\n0.213338 0.312143 0.986937 Ta\n0.914158 0.400444 0.970532 Ta\n0.312143 0.786662 0.013063 Ta\n0.599556 0.914158 0.029468 Ta\n0.085842 0.599556 0.970532 Ta\n0.099556 0.414158 0.470532 Ta\n0.982505 0.853592 0.226902 Ta\n0.187857 0.713338 0.486937 Ta\n0.482505 0.353592 0.273098 Ta\n0.585842 0.099556 0.529468 Ta\n0.970885 0.794818 0.720646 Si\n0.205182 0.970885 0.279354 Si\n0.794818 0.029115 0.279354 Si\n0.470885 0.294818 0.779354 Si\n0.294818 0.529115 0.220646 Si\n0.029115 0.205182 0.720646 Si\n0.705182 0.470885 0.220646 Si\n0.529115 0.705182 0.779354 Si\n",
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{
"id": "mp-648256",
"created_at": "2022-09-04T14:46:26.624574Z",
"structure_string": "Pr28 Si22 Ni12\n1.0\n2.141217 17.189316 0.000000\n-2.141217 17.189316 0.000000\n0.000000 8.900456 19.686542\nPr Si Ni\n28 22 12\ndirect\n0.995908 0.995908 0.181121 Pr\n0.708628 0.708628 0.177105 Pr\n0.497277 0.497277 0.678819 Pr\n0.712617 0.712617 0.975759 Pr\n0.386368 0.386368 0.646934 Pr\n0.609926 0.609926 0.537691 Pr\n0.613632 0.613632 0.353066 Pr\n0.392554 0.392554 0.286324 Pr\n0.711780 0.711780 0.771804 Pr\n0.109670 0.109670 0.036864 Pr\n0.289281 0.289281 0.425918 Pr\n0.607446 0.607446 0.713676 Pr\n0.104535 0.104535 0.214212 Pr\n0.710719 0.710719 0.574082 Pr\n0.890330 0.890330 0.963136 Pr\n0.291372 0.291372 0.822895 Pr\n0.713183 0.713183 0.375512 Pr\n0.502723 0.502723 0.321181 Pr\n0.288220 0.288220 0.228196 Pr\n0.895465 0.895465 0.785788 Pr\n0.286817 0.286817 0.624488 Pr\n0.287383 0.287383 0.024241 Pr\n0.000000 0.000000 0.000000 Pr\n0.113773 0.113773 0.856210 Pr\n0.004092 0.004092 0.818879 Pr\n0.390074 0.390074 0.462309 Pr\n0.500000 0.500000 0.500000 Pr\n0.886227 0.886227 0.143790 Pr\n0.068656 0.068656 0.656164 Si\n0.931344 0.931344 0.343836 Si\n0.815728 0.815728 0.506936 Si\n0.181758 0.181758 0.693893 Si\n0.815232 0.815232 0.909051 Si\n0.184272 0.184272 0.493064 Si\n0.076140 0.076140 0.466186 Si\n0.434407 0.434407 0.843511 Si\n0.923860 0.923860 0.533814 Si\n0.191874 0.191874 0.888807 Si\n0.576388 0.576388 0.965510 Si\n0.423612 0.423612 0.034490 Si\n0.818242 0.818242 0.306107 Si\n0.808126 0.808126 0.111193 Si\n0.814225 0.814225 0.708178 Si\n0.185775 0.185775 0.291822 Si\n0.544294 0.544294 0.878789 Si\n0.044354 0.044354 0.379769 Si\n0.455706 0.455706 0.121211 Si\n0.955646 0.955646 0.620231 Si\n0.184768 0.184768 0.090949 Si\n0.565593 0.565593 0.156489 Si\n0.146504 0.146504 0.614233 Ni\n0.853496 0.853496 0.385767 Ni\n0.356427 0.356427 0.885578 Ni\n0.349183 0.349183 0.085298 Ni\n0.968914 0.968914 0.419722 Ni\n0.650817 0.650817 0.914702 Ni\n0.468706 0.468706 0.920233 Ni\n0.031086 0.031086 0.580278 Ni\n0.151550 0.151550 0.416904 Ni\n0.848450 0.848450 0.583096 Ni\n0.531294 0.531294 0.079767 Ni\n0.643573 0.643573 0.114422 Ni\n",
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{
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{
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{
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"spacegroup": 15
},
{
"id": "mp-617266",
"created_at": "2022-09-04T14:46:27.025344Z",
"structure_string": "Sr2 Nb8 O12\n1.0\n4.215869 0.000000 0.000000\n0.000000 4.215869 0.000000\n0.000000 0.000000 16.412474\nSr Nb O\n2 8 12\ndirect\n0.500000 0.500000 0.875498 Sr\n0.500000 0.500000 0.124502 Sr\n0.000000 0.500000 0.368502 Nb\n0.500000 0.000000 0.631498 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.247712 Nb\n0.000000 0.000000 0.752288 Nb\n0.500000 0.000000 0.368502 Nb\n0.000000 0.500000 0.631498 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.500000 0.762020 O\n0.000000 0.000000 0.119723 O\n0.500000 0.000000 0.762020 O\n0.000000 0.000000 0.880277 O\n0.500000 0.500000 0.629934 O\n0.000000 0.500000 0.237980 O\n0.500000 0.500000 0.370066 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.237980 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Nb-O-Sr",
"density": 6.321397120028324,
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"volume": 291.7079506531178,
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"formula_full": "Sr2 Nb8 O12",
"formula_reduced": "SrNb4O6",
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"energy": -203.10424088,
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"updated_at": "2021-11-28T01:37:33.330000Z",
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}
]
}