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{
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{
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{
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"structure_string": "Ti9 Ni9\n1.0\n7.271455 -0.000001 0.000000\n-3.635727 6.297265 -0.000000\n0.000000 -0.000000 5.323737\nTi Ni\n9 9\ndirect\n0.000000 0.000000 0.000000 Ti\n0.986405 0.655666 0.653302 Ti\n0.669260 0.013595 0.653302 Ti\n0.655665 0.669261 0.346698 Ti\n0.344334 0.330740 0.653302 Ti\n0.330739 0.986406 0.346698 Ti\n0.666667 0.333333 0.953732 Ti\n0.333333 0.666668 0.046268 Ti\n0.013595 0.344335 0.346698 Ti\n0.973057 0.659945 0.140574 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666668 0.587992 Ni\n0.666667 0.333333 0.412009 Ni\n0.313113 0.973059 0.859427 Ni\n0.026942 0.340055 0.859427 Ni\n0.659944 0.686888 0.859427 Ni\n0.686887 0.026942 0.140574 Ni\n0.340055 0.313113 0.140574 Ni\n",
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{
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"structure_string": "Ti9 Ni9\n1.0\n7.256823 -0.000024 0.000000\n-3.628390 6.284606 -0.000000\n-0.000000 0.000000 5.343311\nTi Ni\n9 9\ndirect\n0.000000 0.000000 0.976252 Ti\n0.991879 0.666667 0.666683 Ti\n0.674787 0.008122 0.666683 Ti\n0.653964 0.666668 0.364880 Ti\n0.333334 0.325213 0.666683 Ti\n0.333334 0.987298 0.364880 Ti\n0.666667 0.333334 0.976231 Ti\n0.333333 0.666668 0.069337 Ti\n0.012703 0.346036 0.364880 Ti\n0.974670 0.666663 0.159487 Ni\n0.000000 0.000000 0.440504 Ni\n0.333333 0.666668 0.611490 Ni\n0.666667 0.333334 0.440464 Ni\n0.333329 0.979114 0.883956 Ni\n0.020887 0.354217 0.883956 Ni\n0.645784 0.666672 0.883956 Ni\n0.691992 0.025330 0.159487 Ni\n0.333338 0.308009 0.159487 Ni\n",
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{
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"structure_string": "Ti9 Ni9\n1.0\n7.256065 -0.000024 0.000000\n-3.628011 6.283949 -0.000000\n-0.000000 -0.000000 5.344185\nTi Ni\n9 9\ndirect\n0.000000 0.000000 0.976228 Ti\n0.991846 0.666666 0.666668 Ti\n0.674822 0.008156 0.666668 Ti\n0.653927 0.666668 0.364902 Ti\n0.333335 0.325179 0.666668 Ti\n0.333333 0.987259 0.364902 Ti\n0.666668 0.333333 0.976217 Ti\n0.333334 0.666667 0.069384 Ti\n0.012741 0.346074 0.364902 Ti\n0.974638 0.666665 0.159469 Ni\n0.000000 0.000000 0.440422 Ni\n0.333334 0.666667 0.611590 Ni\n0.666668 0.333333 0.440388 Ni\n0.333331 0.979080 0.883987 Ni\n0.020921 0.354252 0.883987 Ni\n0.645749 0.666670 0.883987 Ni\n0.692028 0.025364 0.159469 Ni\n0.333336 0.307973 0.159469 Ni\n",
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{
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"created_at": "2022-09-04T14:37:15.045987Z",
"updated_at": "2022-09-04T14:37:15.046001Z",
"structure_string": "Ti8 Zn2 O18\n1.0\n4.723199 -0.000000 -0.000000\n0.000000 8.351088 0.000000\n-0.000000 -0.000000 8.351088\nTi Zn O\n8 2 18\ndirect\n0.656256 0.536735 0.343262 Ti\n0.343746 0.843262 0.463266 Ti\n0.656256 0.343262 0.963266 Ti\n0.343746 0.036734 0.843262 Ti\n0.656256 0.963266 0.156738 Ti\n0.656256 0.156739 0.536735 Ti\n0.343746 0.463266 0.656738 Ti\n0.343746 0.656738 0.036734 Ti\n0.894356 0.750000 0.749999 Zn\n0.105645 0.250000 0.250000 Zn\n0.492498 0.855168 0.957921 O\n0.492498 0.542079 0.855168 O\n0.507501 0.457921 0.144832 O\n0.507501 0.355168 0.457921 O\n0.507501 0.144831 0.042080 O\n0.507501 0.042079 0.355168 O\n0.007456 0.183561 0.486973 O\n0.007456 0.013027 0.183561 O\n0.992545 0.513028 0.683561 O\n0.007456 0.316439 0.013027 O\n0.992545 0.816439 0.513027 O\n0.992545 0.986974 0.816439 O\n0.492498 0.644832 0.542079 O\n0.992545 0.683562 0.986974 O\n0.499999 0.250001 0.750000 O\n0.499999 0.750000 0.250000 O\n0.007456 0.486973 0.316439 O\n0.492498 0.957920 0.644832 O\n",
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{
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"structure_string": "Ti8 Sn12\n1.0\n5.743740 -0.000027 -1.713446\n0.000060 7.047057 0.000127\n0.000070 0.000169 10.483863\nTi Sn\n8 12\ndirect\n0.081397 0.454264 0.161621 Ti\n0.587235 0.250368 0.673317 Ti\n0.913857 0.750340 0.326431 Ti\n0.413873 0.750386 0.326437 Ti\n0.581394 0.046472 0.161614 Ti\n0.087240 0.250370 0.673324 Ti\n0.919687 0.546473 0.838136 Ti\n0.419684 0.954265 0.838144 Ti\n0.270693 0.750340 0.040127 Sn\n0.776230 0.572931 0.551257 Sn\n0.730366 0.250411 0.959624 Sn\n0.379287 0.574368 0.757421 Sn\n0.121785 0.074359 0.242330 Sn\n0.879299 0.926386 0.757426 Sn\n0.276219 0.927783 0.551247 Sn\n0.724886 0.072922 0.448505 Sn\n0.230381 0.250355 0.959630 Sn\n0.224885 0.427791 0.448507 Sn\n0.770688 0.750391 0.040124 Sn\n0.621790 0.426367 0.242343 Sn\n",
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{
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"structure_string": "Ti8 Si14 Ni8\n1.0\n4.797573 -0.000007 1.336673\n2.398778 8.930420 0.668319\n0.001911 -0.000018 9.271093\nTi Si Ni\n8 14 8\ndirect\n0.310245 0.189756 0.189756 Ti\n0.500000 0.810242 0.189758 Ti\n0.865959 0.268086 -0.000001 Ti\n0.134041 0.731914 0.000001 Ti\n0.865959 -0.000001 0.268086 Ti\n0.689755 0.810244 0.810244 Ti\n0.500000 0.189757 0.810242 Ti\n0.134041 0.000001 0.731913 Ti\n0.714072 0.285935 0.285935 Si\n0.906413 0.593579 0.593580 Si\n0.500000 0.406420 0.593580 Si\n0.750857 -0.000000 -0.000000 Si\n0.093587 0.406420 0.406420 Si\n0.285928 0.714065 0.714065 Si\n0.500000 0.593580 0.406420 Si\n0.296222 0.407559 -0.000002 Si\n0.703778 0.592441 0.000001 Si\n0.703778 0.000001 0.592440 Si\n0.000000 0.285938 0.714062 Si\n0.000000 0.714062 0.285938 Si\n0.249143 -0.000000 -0.000000 Si\n0.296222 -0.000002 0.407559 Si\n0.398709 0.499992 0.202642 Ni\n0.101292 0.797358 0.500005 Ni\n0.398709 0.202642 0.499992 Ni\n0.601291 0.500007 0.797358 Ni\n0.101292 0.500005 0.797358 Ni\n0.898708 0.202641 0.499994 Ni\n0.601291 0.797358 0.500007 Ni\n0.898708 0.499994 0.202642 Ni\n",
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{
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"structure_string": "Ti8 S16 Cl12 O2\n1.0\n8.686912 -0.000000 2.835099\n4.343457 8.054018 1.417549\n-0.072145 0.000000 12.670986\nTi S Cl O\n8 16 12 2\ndirect\n0.863564 0.377838 0.856737 Ti\n0.212191 0.937955 0.211279 Ti\n0.150146 0.062045 0.711279 Ti\n0.136435 0.622162 0.143264 Ti\n0.241403 0.622162 0.356736 Ti\n0.849854 0.937955 0.288721 Ti\n0.787808 0.062045 0.788722 Ti\n0.758596 0.377838 0.643264 Ti\n0.470282 0.691017 0.264331 S\n0.161298 0.308984 0.764331 S\n0.287190 0.863275 0.386145 S\n0.595365 0.577864 0.792462 S\n0.173230 0.422136 0.292462 S\n0.082474 0.859845 0.828427 S\n0.404634 0.422136 0.207538 S\n0.838701 0.691017 0.235669 S\n0.942319 0.140155 0.328427 S\n0.826770 0.577864 0.707538 S\n0.849536 0.863275 0.113856 S\n0.057680 0.859845 0.671574 S\n0.529718 0.308984 0.735670 S\n0.917525 0.140155 0.171574 S\n0.150464 0.136726 0.886145 S\n0.712810 0.136726 0.613856 S\n0.295849 0.782884 0.034431 Cl\n0.565519 0.077589 0.370087 Cl\n0.791694 0.525946 0.005699 Cl\n0.356892 0.077589 0.129913 Cl\n0.078733 0.217116 0.534431 Cl\n0.434480 0.922411 0.629913 Cl\n0.682360 0.525946 0.494301 Cl\n0.643108 0.922411 0.870088 Cl\n0.208306 0.474055 -0.005699 Cl\n0.921266 0.782884 0.465570 Cl\n0.704150 0.217116 0.965570 Cl\n0.317640 0.474055 0.505699 Cl\n0.109700 0.780600 0.250000 O\n0.890299 0.219401 0.750000 O\n",
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"structure_string": "Ti8 P6\n1.0\n6.078668 0.000000 -2.149134\n-3.039334 5.264281 -2.149134\n-0.000000 -0.000000 6.447402\nTi P\n8 6\ndirect\n0.360272 0.500000 0.000001 Ti\n0.860272 0.500000 0.000001 Ti\n0.639729 0.639728 0.639729 Ti\n0.500000 -0.000000 0.360272 Ti\n0.139728 0.139728 0.139728 Ti\n0.000000 0.860272 0.500001 Ti\n0.500000 0.000000 0.860272 Ti\n0.000000 0.360272 0.500000 Ti\n0.875000 0.125000 0.750001 P\n0.750001 0.875000 0.125001 P\n0.250000 0.625000 0.375001 P\n0.625000 0.375000 0.250001 P\n0.125000 0.750000 0.875000 P\n0.375000 0.250000 0.625000 P\n",
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"created_at": "2022-09-04T14:37:13.437007Z",
"updated_at": "2022-09-04T14:37:13.437033Z",
"structure_string": "Ti8 O16\n1.0\n5.183303 0.000000 0.000000\n0.000000 5.987251 0.000000\n0.000000 0.000000 9.893183\nTi O\n8 16\ndirect\n0.493217 0.500000 0.736237 Ti\n0.493217 0.500000 0.263763 Ti\n0.506783 0.000000 0.763762 Ti\n0.506783 0.000000 0.236237 Ti\n0.000000 0.250000 0.750000 Ti\n0.000000 0.750000 0.250000 Ti\n0.000000 0.750000 0.750000 Ti\n0.000000 0.250000 0.250000 Ti\n0.333055 0.751088 0.348190 O\n0.333055 0.248912 0.651810 O\n0.333055 0.248912 0.348190 O\n0.333055 0.751088 0.651810 O\n0.666945 0.748912 0.151810 O\n0.666945 0.251088 0.848190 O\n0.832949 0.000000 0.345533 O\n0.166607 0.000000 0.150512 O\n0.167051 0.500000 0.154466 O\n0.167051 0.500000 0.845533 O\n0.666945 0.748912 0.848190 O\n0.166607 0.000000 0.849488 O\n0.833392 0.500000 0.349488 O\n0.833392 0.500000 0.650511 O\n0.832949 0.000000 0.654466 O\n0.666945 0.251088 0.151810 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.4556506099102062,
"density_atomic": 0.07817018447489694,
"volume": 307.02243011473513,
"volume_molar": 7.703884544284158,
"formula_full": "Ti8 O16",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.537238444444445,
"spacegroup": 59
}
]
}