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{
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{
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"structure_string": "Na2 V12 O26\n1.0\n-0.000113 3.728913 0.000365\n-11.168010 1.864751 0.033746\n-4.285721 0.001128 11.112588\nNa V O\n2 12 26\ndirect\n0.173046 0.652149 0.718663 Na\n0.822339 0.349371 0.281817 Na\n0.055037 0.891692 0.965999 V\n0.562361 0.875097 0.772455 V\n0.575314 0.855415 0.483937 V\n0.075419 0.855575 0.283892 V\n0.772575 0.451886 0.920837 V\n0.751250 0.490939 0.605525 V\n0.241429 0.508849 0.393215 V\n0.221992 0.547950 0.077494 V\n0.927910 0.144176 0.716146 V\n0.428610 0.143927 0.515795 V\n0.440340 0.124364 0.227858 V\n0.948873 0.108545 0.034042 V\n0.554018 0.893694 0.933292 O\n0.042367 0.916004 0.783908 O\n0.546431 0.914519 0.606631 O\n0.066056 0.875194 0.443052 O\n0.642244 0.717149 0.814473 O\n0.556526 0.893552 0.303062 O\n0.045656 0.910873 0.112560 O\n0.655797 0.692535 0.554997 O\n0.249805 0.493968 0.933566 O\n0.154400 0.693796 0.329234 O\n0.750819 0.491730 0.760089 O\n0.142767 0.709982 0.024955 O\n0.247298 0.498792 0.570158 O\n0.746507 0.500620 0.428710 O\n0.854818 0.289919 0.973584 O\n0.240754 0.509227 0.238197 O\n0.844733 0.305831 0.671097 O\n0.743078 0.504541 0.065326 O\n0.347522 0.306574 0.443749 O\n0.955234 0.089067 0.887679 O\n0.447356 0.107021 0.696797 O\n0.357669 0.281794 0.186777 O\n0.939641 0.124020 0.557112 O\n0.462262 0.082889 0.394194 O\n0.960481 0.083347 0.215666 O\n0.449553 0.106403 0.067662 O\n",
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{
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"structure_string": "Ba8 Ce4 Zr4 O24\n1.0\n8.714560 -0.000000 -0.000000\n-0.000000 8.714560 0.000000\n0.000000 0.000000 8.714560\nBa Ce Zr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Zr\n0.250000 0.750000 0.750000 Zr\n0.750000 0.250000 0.750000 Zr\n0.750000 0.750000 0.250000 Zr\n0.230191 0.271624 0.492866 O\n0.230191 0.728376 0.507134 O\n0.769809 0.271624 0.507134 O\n0.769809 0.728376 0.492866 O\n0.271624 0.492866 0.230191 O\n0.728376 0.507134 0.230191 O\n0.271624 0.507134 0.769809 O\n0.728376 0.492866 0.769809 O\n0.492866 0.230191 0.271624 O\n0.507134 0.230191 0.728376 O\n0.507134 0.769809 0.271624 O\n0.492866 0.769809 0.728376 O\n0.269809 0.228376 0.007134 O\n0.269809 0.771624 0.992866 O\n0.730191 0.228376 0.992866 O\n0.730191 0.771624 0.007134 O\n0.228376 0.007134 0.269809 O\n0.771624 0.992866 0.269809 O\n0.228376 0.992866 0.730191 O\n0.771624 0.007134 0.730191 O\n0.007134 0.269809 0.228376 O\n0.992866 0.269809 0.771624 O\n0.992866 0.730191 0.228376 O\n0.007134 0.730191 0.771624 O\n",
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{
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"structure_string": "Lu20 In40 Ni18\n1.0\n13.322337 0.000000 0.000000\n0.000000 13.322337 0.000000\n0.000000 0.000000 9.003836\nLu In Ni\n20 40 18\ndirect\n0.500000 0.000000 0.361003 Lu\n0.000000 0.500000 0.638997 Lu\n0.500000 0.000000 0.836660 Lu\n0.000000 0.500000 0.163340 Lu\n0.500000 0.275702 0.768100 Lu\n0.500000 0.724298 0.768100 Lu\n0.775702 0.000000 0.768100 Lu\n0.224298 0.000000 0.768100 Lu\n0.000000 0.224298 0.231900 Lu\n0.000000 0.775702 0.231900 Lu\n0.724298 0.500000 0.231900 Lu\n0.275702 0.500000 0.231900 Lu\n0.701985 0.201985 0.265789 Lu\n0.701985 0.798015 0.265789 Lu\n0.298015 0.201985 0.265789 Lu\n0.298015 0.798015 0.265789 Lu\n0.798015 0.298015 0.734211 Lu\n0.798015 0.701985 0.734211 Lu\n0.201985 0.298015 0.734211 Lu\n0.201985 0.701985 0.734211 Lu\n0.345853 0.654147 0.000000 In\n0.345853 0.345853 0.000000 In\n0.654147 0.654147 0.000000 In\n0.654147 0.345853 0.000000 In\n0.154147 0.845853 0.000000 In\n0.154147 0.154147 0.000000 In\n0.845853 0.845853 0.000000 In\n0.845853 0.154147 0.000000 In\n0.867702 0.132298 0.500000 In\n0.867702 0.867702 0.500000 In\n0.132298 0.132298 0.500000 In\n0.132298 0.867702 0.500000 In\n0.632298 0.367702 0.500000 In\n0.632298 0.632298 0.500000 In\n0.367702 0.367702 0.500000 In\n0.367702 0.632298 0.500000 In\n0.500000 0.834209 0.094734 In\n0.500000 0.165791 0.094734 In\n0.334209 0.000000 0.094734 In\n0.665791 0.000000 0.094734 In\n0.000000 0.665791 0.905266 In\n0.000000 0.334209 0.905266 In\n0.165791 0.500000 0.905266 In\n0.834209 0.500000 0.905266 In\n0.631910 0.131910 0.590722 In\n0.631910 0.868090 0.590722 In\n0.368090 0.131910 0.590722 In\n0.368090 0.868090 0.590722 In\n0.868090 0.368090 0.409278 In\n0.868090 0.631910 0.409278 In\n0.131910 0.368090 0.409278 In\n0.131910 0.631910 0.409278 In\n0.500000 0.615414 0.235971 In\n0.500000 0.384586 0.235971 In\n0.115414 0.000000 0.235971 In\n0.884586 0.000000 0.235971 In\n0.000000 0.884586 0.764029 In\n0.000000 0.115414 0.764029 In\n0.384586 0.500000 0.764029 In\n0.615414 0.500000 0.764029 In\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.777509 0.409287 Ni\n0.500000 0.222491 0.409287 Ni\n0.277509 0.000000 0.409287 Ni\n0.722491 0.000000 0.409287 Ni\n0.000000 0.722491 0.590713 Ni\n0.000000 0.277509 0.590713 Ni\n0.222491 0.500000 0.590713 Ni\n0.777509 0.500000 0.590713 Ni\n0.844462 0.344462 0.103353 Ni\n0.844462 0.655538 0.103353 Ni\n0.155538 0.344462 0.103353 Ni\n0.155538 0.655538 0.103353 Ni\n0.655538 0.155538 0.896647 Ni\n0.655538 0.844462 0.896647 Ni\n0.344462 0.155538 0.896647 Ni\n0.344462 0.844462 0.896647 Ni\n",
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{
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"structure_string": "Rb4 Mg2 H24 Se4 O28\n1.0\n12.846243 0.000000 0.000000\n0.000000 6.397180 0.000000\n0.000000 2.462536 9.136315\nRb Mg H Se O\n4 2 24 4 28\ndirect\n0.345861 0.658418 0.131642 Rb\n0.845861 0.341582 0.368358 Rb\n0.154139 0.658418 0.631642 Rb\n0.654139 0.341582 0.868358 Rb\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.056072 0.345938 0.089846 H\n0.860786 0.667364 0.031173 H\n0.819042 0.004247 0.139665 H\n0.404223 0.066657 0.235808 H\n0.628667 0.089407 0.267644 H\n0.090059 0.684154 0.205834 H\n0.590059 0.315846 0.294166 H\n0.128667 0.910593 0.232356 H\n0.904223 0.933343 0.264192 H\n0.319042 0.995753 0.360335 H\n0.360786 0.332636 0.468827 H\n0.556072 0.654062 0.410154 H\n0.443928 0.345938 0.589846 H\n0.639214 0.667364 0.531173 H\n0.680958 0.004247 0.639665 H\n0.095777 0.066657 0.735808 H\n0.871333 0.089407 0.767644 H\n0.409941 0.684154 0.705834 H\n0.909941 0.315846 0.794166 H\n0.371333 0.910593 0.732356 H\n0.595777 0.933343 0.764192 H\n0.180958 0.995753 0.860335 H\n0.139214 0.332636 0.968827 H\n0.943928 0.654062 0.910154 H\n0.640107 0.732048 0.096244 Se\n0.140107 0.267952 0.403756 Se\n0.859893 0.732048 0.596244 Se\n0.359893 0.267952 0.903756 Se\n0.066104 0.294136 0.000558 O\n0.427427 0.219345 0.060132 O\n0.892941 0.027361 0.163399 O\n0.741748 0.570494 0.087891 O\n0.682838 0.964856 0.128229 O\n0.108815 0.836161 0.156158 O\n0.562279 0.598557 0.233130 O\n0.062279 0.401443 0.266870 O\n0.608815 0.163839 0.343842 O\n0.182838 0.035144 0.371771 O\n0.241748 0.429506 0.412109 O\n0.392941 0.972639 0.336601 O\n0.433896 0.294136 0.500558 O\n0.927427 0.780655 0.439868 O\n0.072573 0.219345 0.560132 O\n0.566104 0.705864 0.499442 O\n0.607059 0.027361 0.663399 O\n0.758252 0.570494 0.587891 O\n0.817162 0.964856 0.628229 O\n0.391185 0.836161 0.656158 O\n0.937721 0.598557 0.733130 O\n0.437721 0.401443 0.766870 O\n0.891185 0.163839 0.843842 O\n0.317162 0.035144 0.871771 O\n0.258252 0.429506 0.912109 O\n0.107059 0.972639 0.836601 O\n0.572573 0.780655 0.939868 O\n0.933896 0.705864 0.999442 O\n",
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"formula_full": "Li8 Sn4 P8 O28",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -335.91262915,
"energy_per_atom": -6.998179773958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.67662915,
"band_gap": 3.7994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.239000Z",
"spacegroup": 14
}
]
}