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{
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"structure_string": "Li8 V4 O4 F12\n1.0\n5.891732 0.000000 -0.000000\n-0.000000 5.891732 0.000000\n0.000000 0.000000 8.407655\nLi V O F\n8 4 4 12\ndirect\n0.243244 0.257937 0.371625 Li\n0.257937 0.756755 0.121625 Li\n0.264289 0.504663 0.748783 Li\n0.495337 0.264289 -0.001217 Li\n0.504663 0.735711 0.498783 Li\n0.735711 0.495337 0.248783 Li\n0.742062 0.243244 0.621625 Li\n0.756755 0.742062 0.871624 Li\n0.010203 0.245506 0.013739 V\n0.989797 0.754494 0.513739 V\n0.245506 0.989797 0.763738 V\n0.754494 0.010203 0.263739 V\n0.979055 0.233620 0.234259 O\n0.766379 0.979055 0.484259 O\n0.233620 0.020945 0.984258 O\n0.020945 0.766379 0.734258 O\n0.013068 0.256396 0.759320 F\n0.256396 0.986932 0.509320 F\n0.248326 0.489572 0.995799 F\n0.246957 0.520934 0.501472 F\n0.479066 0.246957 0.751472 F\n0.489572 0.751674 0.745800 F\n0.510427 0.248326 0.245800 F\n0.520934 0.753043 0.251472 F\n0.751674 0.510427 0.495800 F\n0.753043 0.479066 0.001472 F\n0.743604 0.013068 0.009321 F\n0.986932 0.743604 0.259321 F\n",
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{
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"updated_at": "2022-09-04T14:38:20.102467Z",
"structure_string": "Sr1 La1 Al1 O4\n1.0\n3.638187 0.009920 -5.775431\n-0.294905 3.626228 -5.775431\n-0.009121 -0.009920 6.825828\nSr La Al O\n1 1 1 4\ndirect\n0.642528 0.642528 0.000000 Sr\n0.358018 0.358018 0.000000 La\n0.005552 0.005552 0.000000 Al\n0.838868 0.838868 0.000000 O\n0.163368 0.163368 0.000000 O\n0.995834 0.495834 0.500001 O\n0.495833 0.995834 0.500000 O\n",
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{
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"structure_string": "Rb4 Lu4 P8 O28\n1.0\n0.000000 7.652819 -0.017650\n10.737528 0.000000 0.000000\n0.000000 -2.270803 -8.314006\nRb Lu P O\n4 4 8 28\ndirect\n0.186889 0.683681 0.053626 Rb\n0.186889 0.816319 0.553627 Rb\n0.813112 0.183681 0.446374 Rb\n0.813112 0.316319 0.946374 Rb\n0.232994 0.097053 0.255872 Lu\n0.767007 0.902948 0.744128 Lu\n0.767007 0.597053 0.244128 Lu\n0.232994 0.402948 0.755872 Lu\n0.864506 0.597309 0.677808 P\n0.441912 0.360386 0.186920 P\n0.135494 0.402691 0.322192 P\n0.864506 0.902691 0.177808 P\n0.441912 0.139614 0.686920 P\n0.135494 0.097309 0.822192 P\n0.558089 0.860386 0.313081 P\n0.558089 0.639614 0.813081 P\n0.986099 0.497643 0.779086 O\n0.549421 0.721965 0.270358 O\n0.450579 0.278035 0.729643 O\n0.450579 0.221965 0.229642 O\n0.668125 0.609711 0.983301 O\n0.080692 0.227769 0.754091 O\n0.338897 0.069288 0.805996 O\n0.145065 0.411675 0.499137 O\n0.331876 0.390289 0.016699 O\n0.631677 0.416594 0.228833 O\n0.668124 0.890289 0.483301 O\n0.631677 0.083406 0.728833 O\n0.661104 0.569288 0.694005 O\n0.338896 0.430713 0.305995 O\n0.986098 0.002357 0.279086 O\n0.331876 0.109711 0.516699 O\n0.854936 0.911675 0.000863 O\n0.919309 0.727769 0.745909 O\n0.661104 0.930713 0.194005 O\n0.549422 0.778036 0.770358 O\n0.080691 0.272231 0.254091 O\n0.368323 0.916594 0.271168 O\n0.368324 0.583406 0.771168 O\n0.145065 0.088326 0.999137 O\n0.919309 0.772231 0.245909 O\n0.013902 0.502357 0.220914 O\n0.013902 -0.002357 0.720915 O\n0.854936 0.588326 0.500863 O\n",
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{
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"structure_string": "K8 Zr4 Si8 O28\n1.0\n0.000000 9.629530 0.066493\n5.616510 0.000000 0.000000\n0.000000 -6.522249 -12.640156\nK Zr Si O\n8 4 8 28\ndirect\n0.039045 0.754378 0.428519 K\n0.525656 0.245890 0.407068 K\n0.960955 0.254378 0.071481 K\n0.039045 0.745622 0.928519 K\n0.960956 0.245622 0.571481 K\n0.474344 0.754110 0.592932 K\n0.474344 0.745890 0.092932 K\n0.525656 0.254110 0.907068 K\n0.766430 0.241265 0.773502 Zr\n0.233570 0.741265 0.726499 Zr\n0.233570 0.758735 0.226499 Zr\n0.766430 0.258735 0.273502 Zr\n0.333350 0.250061 0.113879 Si\n0.333350 0.249939 0.613879 Si\n0.666650 0.749939 0.886122 Si\n0.666650 0.750062 0.386122 Si\n0.180219 0.233811 0.870763 Si\n0.819782 0.766189 0.129237 Si\n0.819782 0.733811 0.629238 Si\n0.180219 0.266189 0.370763 Si\n0.324513 0.216822 0.494100 O\n0.478383 0.754049 0.305695 O\n0.215652 0.970666 0.836840 O\n0.206078 0.056379 0.301322 O\n0.784348 0.470666 0.663161 O\n0.987245 0.750360 0.127282 O\n0.987245 0.749640 0.627282 O\n0.675488 0.716822 0.005900 O\n0.784348 0.029334 0.163161 O\n0.215652 0.529334 0.336840 O\n0.793922 0.556379 0.198679 O\n0.521617 0.245951 0.694306 O\n0.521617 0.254049 0.194306 O\n0.012755 0.249640 0.872719 O\n0.757141 0.978649 0.368992 O\n0.248574 0.501782 0.613867 O\n0.324513 0.283178 0.994101 O\n0.478383 0.745951 0.805695 O\n0.012755 0.250360 0.372719 O\n0.242859 0.021351 0.631009 O\n0.751426 0.498218 0.386133 O\n0.757141 0.521351 0.868992 O\n0.248574 0.998218 0.113867 O\n0.242859 0.478649 0.131009 O\n0.751426 0.001782 0.886133 O\n0.675488 0.783178 0.505900 O\n0.793923 0.943621 0.698679 O\n0.206078 0.443621 0.801322 O\n",
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{
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"structure_string": "Li3 Ti1 Co3 O8\n1.0\n5.091197 1.503203 -2.403774\n1.605541 -5.437805 0.000000\n1.605541 -2.481880 -4.838388\nLi Ti Co O\n3 1 3 8\ndirect\n0.500000 0.000001 -0.000001 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Co\n-0.000000 0.500000 0.000000 Co\n-0.000000 0.499999 0.500000 Co\n0.221895 0.241535 0.019640 O\n0.221894 0.241534 0.516930 O\n0.221895 0.738825 0.019640 O\n0.209609 0.736536 0.526928 O\n0.790391 0.263464 0.473072 O\n0.778106 0.261175 0.980360 O\n0.778106 0.758465 0.483070 O\n0.778106 0.758465 0.980360 O\n",
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"structure_string": "Rb4 P4 O8 F8\n1.0\n6.625416 -0.000000 0.000000\n-0.000000 7.654423 0.000000\n0.000000 0.000000 7.837943\nRb P O F\n4 4 8 8\ndirect\n0.250000 0.355547 0.631887 Rb\n0.750000 0.855547 0.868112 Rb\n0.750000 0.644453 0.368112 Rb\n0.250000 0.144453 0.131888 Rb\n0.750000 0.318659 0.880080 P\n0.250000 0.681341 0.119920 P\n0.250000 0.818659 0.619920 P\n0.750000 0.181341 0.380080 P\n0.053459 0.725767 0.619352 O\n0.053459 0.774233 0.119353 O\n0.446541 0.725767 0.619352 O\n0.553459 0.274233 0.380647 O\n0.946542 0.225767 0.880647 O\n0.553459 0.225767 0.880647 O\n0.446541 0.774233 0.119353 O\n0.946542 0.274233 0.380647 O\n0.750000 0.455307 0.725575 F\n0.750000 0.038437 0.529102 F\n0.250000 0.955307 0.774424 F\n0.250000 0.544693 0.274424 F\n0.750000 0.044693 0.225575 F\n0.250000 0.961563 0.470898 F\n0.750000 0.461563 0.029102 F\n0.250000 0.538437 0.970898 F\n",
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"created_at": "2022-09-04T14:38:07.227473Z",
"updated_at": "2022-09-04T14:38:07.227491Z",
"structure_string": "Na2 Ta2 Ge2 O10\n1.0\n5.478068 -0.018586 -1.439663\n-1.916438 5.131943 -1.439663\n0.014384 0.020651 7.463387\nNa Ta Ge O\n2 2 2 10\ndirect\n0.673511 0.326488 0.250000 Na\n0.326488 0.673510 0.750000 Na\n-0.000000 -0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.682779 0.317219 0.750000 Ge\n0.317220 0.682779 0.250000 Ge\n0.066888 0.933110 0.750000 O\n0.933111 0.066888 0.250000 O\n0.103937 0.694295 0.387890 O\n0.305704 0.896061 0.112111 O\n0.896062 0.305704 0.612111 O\n0.694295 0.103937 0.887890 O\n0.366146 0.243971 0.585500 O\n0.756028 0.633853 0.914501 O\n0.633853 0.756028 0.414501 O\n0.243971 0.366146 0.085500 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Ta",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Ta",
"density": 5.642334231037385,
"density_atomic": 0.07623409243394406,
"volume": 209.87985150953045,
"volume_molar": 7.899537552989317,
"formula_full": "Na2 Ta2 Ge2 O10",
"formula_reduced": "NaTaGeO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.43972520625,
"spacegroup": 15
}
]
}