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"structure_string": "Zn4 P6 N12 O1\n1.0\n6.595938 0.000000 -2.332016\n-3.297969 5.712251 -2.332016\n0.000000 -0.000000 6.996049\nZn P N O\n4 6 12 1\ndirect\n0.000000 0.000000 0.702838 Zn\n-0.000000 0.702838 -0.000000 Zn\n0.702838 -0.000000 -0.000000 Zn\n0.297162 0.297162 0.297162 Zn\n0.750000 0.500000 0.249999 P\n0.250000 0.500000 0.750000 P\n0.250000 0.750000 0.500000 P\n0.500000 0.250000 0.750000 P\n0.500000 0.750000 0.249999 P\n0.750000 0.250000 0.500000 P\n0.274713 0.539511 0.539510 N\n-0.000000 0.460489 0.735203 N\n0.725287 0.264797 0.264796 N\n0.460489 0.735203 -0.000001 N\n0.539511 0.539511 0.274713 N\n0.539511 0.274713 0.539510 N\n0.735203 0.460489 -0.000001 N\n0.264797 0.264797 0.725287 N\n-0.000000 0.735203 0.460489 N\n0.735204 -0.000000 0.460489 N\n0.460489 -0.000000 0.735203 N\n0.264797 0.725287 0.264796 N\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Li12 Mn2 O9\n1.0\n5.581025 -0.006024 -0.007302\n2.646840 5.018282 -0.001231\n0.397448 0.142185 8.006728\nLi Mn O\n12 2 9\ndirect\n0.698927 0.943935 0.919488 Li\n0.069128 0.332818 0.396341 Li\n0.621887 0.075905 0.403310 Li\n0.716323 0.297393 0.069138 Li\n0.035705 0.621186 0.086592 Li\n0.680546 0.375797 0.582564 Li\n0.294704 0.059949 0.077995 Li\n0.999718 0.028162 0.772438 Li\n0.027935 0.961289 0.260207 Li\n0.343602 0.936483 0.571128 Li\n0.949483 0.708873 0.583973 Li\n0.366264 0.677729 0.917930 Li\n0.621102 0.669974 0.273670 Mn\n0.303749 0.329751 0.757373 Mn\n0.638043 0.039098 0.669291 O\n0.918096 0.708756 0.349336 O\n0.343840 0.006914 0.322079 O\n0.020810 0.960659 0.008415 O\n0.649019 0.675361 0.036593 O\n0.283581 0.667198 0.683215 O\n0.745639 0.312264 0.325559 O\n0.385276 0.322319 0.979966 O\n0.044163 0.299812 0.634033 O\n",
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"structure_string": "Ba9 Nd2 S12\n1.0\n7.709106 -0.000236 -0.000150\n-3.854283 6.676394 0.000389\n-1.284314 -2.225412 14.430361\nBa Nd S\n9 2 12\ndirect\n0.758761 0.759152 0.238505 Ba\n0.500444 0.500830 0.500189 Ba\n0.242096 0.242497 0.761866 Ba\n0.600321 0.921581 0.762137 Ba\n0.079681 0.400928 0.238229 Ba\n0.830944 0.170332 0.500190 Ba\n0.400544 0.080072 0.238234 Ba\n0.169943 0.831327 0.500190 Ba\n0.921179 0.600731 0.762142 Ba\n0.333784 0.667462 0.000190 Nd\n0.667056 0.334183 0.000189 Nd\n0.964127 0.329319 0.891353 S\n0.789408 0.456950 0.367211 S\n0.211468 0.544707 0.633163 S\n0.036717 0.672327 0.109020 S\n0.599537 0.599941 0.891384 S\n0.401317 0.401716 0.108993 S\n0.876555 0.876950 0.626622 S\n0.671927 0.037114 0.109018 S\n0.124320 0.124709 0.373751 S\n0.544315 0.211867 0.633163 S\n0.456562 0.789791 0.367211 S\n0.328919 0.964533 0.891355 S\n",
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{
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"structure_string": "Ho4 Ga16 Co3\n1.0\n5.999404 -0.000000 -0.000000\n-0.000000 5.999404 -0.000000\n0.000000 0.000000 11.069058\nHo Ga Co\n4 16 3\ndirect\n0.000000 0.500000 0.195345 Ho\n0.000000 0.500000 0.804655 Ho\n0.500000 0.000000 0.804655 Ho\n0.500000 0.000000 0.195345 Ho\n0.750373 0.249626 0.384181 Ga\n0.249626 0.750373 0.384181 Ga\n0.249626 0.249626 0.615819 Ga\n0.750373 0.750373 0.615819 Ga\n0.750373 0.249626 0.615819 Ga\n0.249626 0.750373 0.615819 Ga\n0.750373 0.750373 0.384181 Ga\n0.249626 0.249626 0.384181 Ga\n0.719522 0.280478 0.000000 Ga\n0.280478 0.719522 0.000000 Ga\n0.719522 0.719522 0.000000 Ga\n0.280478 0.280478 0.000000 Ga\n0.500000 0.500000 0.804780 Ga\n0.500000 0.500000 0.195221 Ga\n0.000000 0.000000 0.781925 Ga\n0.000000 0.000000 0.218075 Ga\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n",
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"structure_string": "Cr5 Si4 O14\n1.0\n5.626462 -0.012913 0.017015\n-2.047842 7.056960 0.013845\n-0.101498 -3.079653 7.144890\nCr Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Cr\n0.077050 0.396232 0.807587 Cr\n0.650866 0.588368 0.699440 Cr\n0.349134 0.411633 0.300561 Cr\n0.922951 0.603769 0.192415 Cr\n0.499615 0.231530 0.863271 Si\n0.777703 0.211394 0.392453 Si\n0.222297 0.788607 0.607549 Si\n0.500385 0.768472 0.136730 Si\n0.459420 0.992256 0.726585 O\n0.589707 0.637417 0.244007 O\n0.997990 0.782323 0.745867 O\n0.329126 0.588710 0.566795 O\n0.677832 0.777350 0.969565 O\n0.322169 0.222651 0.030436 O\n0.540580 0.007746 0.273417 O\n0.002010 0.217679 0.254134 O\n0.410293 0.362585 0.755994 O\n0.208493 0.645783 0.045528 O\n0.791508 0.354219 0.954473 O\n0.876170 0.208740 0.585035 O\n0.670874 0.411291 0.433206 O\n0.123830 0.791262 0.414966 O\n",
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{
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"created_at": "2022-09-04T14:38:51.961663Z",
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"structure_string": "La6 Zn4 Pd13\n1.0\n7.970200 -0.000000 -2.817891\n-3.985100 6.902396 -2.817891\n-0.000000 -0.000000 8.453674\nLa Zn Pd\n6 4 13\ndirect\n0.695905 0.695905 0.000000 La\n0.304095 0.000000 0.304095 La\n0.000000 0.304096 0.304095 La\n0.304096 0.304096 0.000000 La\n0.695905 0.000000 0.695904 La\n0.000000 0.695905 0.695905 La\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.671295 0.342589 0.671295 Pd\n0.671295 0.671296 0.342590 Pd\n0.657411 0.328705 0.328705 Pd\n0.328705 0.000000 0.671295 Pd\n0.328705 0.671296 0.000000 Pd\n0.671295 0.000000 0.328705 Pd\n0.328705 0.657411 0.328705 Pd\n0.671295 0.328705 0.000000 Pd\n0.000000 0.671296 0.328705 Pd\n0.342589 0.671296 0.671295 Pd\n0.328705 0.328705 0.657411 Pd\n0.000000 0.328705 0.671295 Pd\n0.000000 0.000000 0.000000 Pd\n",
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"structure_string": "Li2 Cr3 P4 O14\n1.0\n6.083804 -0.194279 1.393519\n1.625937 5.941261 1.675023\n0.133101 -0.017847 7.327106\nLi Cr P O\n2 3 4 14\ndirect\n0.522434 0.007628 0.689334 Li\n0.477566 0.992371 0.310666 Li\n0.790560 0.511736 0.671624 Cr\n0.209440 0.488263 0.328376 Cr\n0.000000 0.000000 0.000000 Cr\n0.180189 0.752413 0.667248 P\n0.357804 0.318223 0.926143 P\n0.642196 0.681776 0.073857 P\n0.819811 0.247586 0.332753 P\n0.598136 0.299802 0.810385 O\n0.408710 0.797948 0.561856 O\n0.657292 0.716280 0.856843 O\n0.401863 0.700197 0.189615 O\n-0.009828 0.053094 0.260922 O\n0.009829 0.946906 0.739078 O\n0.925513 0.360339 0.443601 O\n0.254992 0.155900 0.871680 O\n0.074487 0.639660 0.556399 O\n0.787969 0.430673 0.131236 O\n0.591290 0.202051 0.438144 O\n0.342708 0.283719 0.143157 O\n0.745008 0.844099 0.128320 O\n0.212031 0.569326 0.868764 O\n",
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"structure_string": "Ca8 Yb3 Se12\n1.0\n5.889571 0.000000 0.000000\n0.000000 5.889571 0.000000\n-0.000000 -0.000000 17.730016\nYb Ca Se\n3 8 12\ndirect\n-0.000000 0.500000 0.164703 Yb\n0.500000 0.500000 -0.000000 Yb\n0.500000 -0.000000 0.835297 Yb\n0.000000 0.000000 0.331701 Ca\n-0.000000 0.500000 0.499890 Ca\n0.000000 0.000000 0.668299 Ca\n-0.000000 0.500000 0.836238 Ca\n0.500000 -0.000000 0.163762 Ca\n0.500000 0.500000 0.332233 Ca\n0.500000 -0.000000 0.500111 Ca\n0.500000 0.500000 0.667767 Ca\n-0.000000 0.500000 0.666880 Se\n0.500000 -0.000000 0.999046 Se\n0.500000 0.500000 0.833840 Se\n0.000000 0.000000 0.500000 Se\n-0.000000 0.500000 0.332566 Se\n0.500000 0.500000 0.166160 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.165990 Se\n0.500000 -0.000000 0.333120 Se\n0.000000 0.000000 0.834011 Se\n0.500000 -0.000000 0.667434 Se\n-0.000000 0.500000 0.000954 Se\n",
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"structure_string": "Li3 Fe2 P2 C2 O14\n1.0\n8.411656 0.041875 -0.179262\n0.448713 4.969000 0.117632\n-0.071543 0.151667 6.248550\nLi Fe P C O\n3 2 2 2 14\ndirect\n0.110267 0.874630 0.231454 Li\n0.736222 0.704289 0.904702 Li\n0.930743 0.202842 0.632750 Li\n0.330827 0.794294 0.762584 Fe\n0.663594 0.185472 0.265745 Fe\n0.421641 0.721139 0.275168 P\n0.581138 0.238462 0.761710 P\n0.055774 0.666314 0.768005 C\n0.932463 0.387816 0.229142 C\n0.786729 0.493915 0.172901 O\n0.671058 0.084652 0.958401 O\n0.700896 0.209128 0.579423 O\n0.573172 0.859437 0.325087 O\n0.539091 0.540753 0.799148 O\n0.467281 0.416886 0.256122 O\n0.193028 0.513865 0.784377 O\n0.298726 0.772745 0.453121 O\n0.326143 0.843560 0.070137 O\n0.924563 0.564696 0.746401 O\n0.051932 0.516070 0.217472 O\n0.071391 0.922624 0.772595 O\n0.426793 0.106160 0.707000 O\n0.935467 0.135019 0.304564 O\n",
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"created_at": "2022-09-04T14:38:51.186375Z",
"updated_at": "2022-09-04T14:38:51.186409Z",
"structure_string": "Y4 Ti2 Nb2 O15\n1.0\n6.325908 0.016264 -3.570057\n-2.084961 5.890121 -3.704334\n0.009822 -0.016264 7.263768\nY Ti Nb O\n4 2 2 15\ndirect\n0.255205 0.503487 0.248283 Y\n0.255205 0.006923 0.751718 Y\n0.257003 0.500368 0.756635 Y\n0.743734 0.500368 0.243365 Y\n0.761910 0.997945 0.236038 Ti\n0.761910 0.525872 0.763963 Ti\n0.760576 0.998090 0.762486 Nb\n0.235603 0.998090 0.237515 Nb\n0.420741 0.914987 0.097712 O\n0.817275 0.914987 0.494246 O\n0.420741 0.323029 0.505755 O\n0.818979 0.318979 0.500000 O\n0.421128 0.921128 0.500000 O\n0.637044 0.635948 0.538402 O\n0.653189 0.653189 -0.000000 O\n0.637044 0.098640 0.001095 O\n0.097546 0.635948 0.998905 O\n0.817275 0.323029 0.902288 O\n0.115453 0.115453 -0.000000 O\n0.380424 0.380424 -0.000000 O\n0.123290 0.623290 0.500000 O\n0.097546 0.098641 0.461598 O\n0.886182 0.886181 -0.000000 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti-Y",
"density": 5.382692226868615,
"density_atomic": 0.08499607941951536,
"volume": 270.600716610455,
"volume_molar": 7.085198283413173,
"formula_full": "Y4 Ti2 Nb2 O15",
"formula_reduced": "Y4Ti2Nb2O15",
"formula_anonymous": "A2B2C4D15",
"energy_above_hull": 3.528844772463768,
"spacegroup": 44
}
]
}