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{
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"structure_string": "Mn5 Si4 O14\n1.0\n-5.650691 0.000951 -0.177932\n2.338566 7.113670 0.135390\n-0.420018 -3.430371 -7.311468\nMn Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.097862 0.424463 0.793397 Mn\n0.656769 0.571895 0.711880 Mn\n0.343230 0.428105 0.288120 Mn\n0.902137 0.575537 0.206603 Mn\n0.517626 0.211542 0.858421 Si\n0.758183 0.236219 0.379285 Si\n0.241816 0.763781 0.620716 Si\n0.482373 0.788458 0.141579 Si\n0.476695 0.979091 0.686872 O\n0.580950 0.640750 0.203332 O\n0.000757 0.810429 0.745031 O\n0.325422 0.585979 0.647729 O\n0.669714 0.822907 0.980734 O\n0.330285 0.177093 0.019266 O\n0.523305 0.020909 0.313128 O\n-0.000758 0.189571 0.254969 O\n0.419050 0.359250 0.796668 O\n0.165902 0.658717 0.400011 O\n0.834097 0.341283 0.599989 O\n0.812080 0.314914 0.940873 O\n0.674578 0.414021 0.352271 O\n0.187919 0.685086 0.059127 O\n",
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{
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"created_at": "2022-09-04T14:38:03.221733Z",
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"structure_string": "Zn4 B6 Se1 O12\n1.0\n6.310696 0.000000 -2.231168\n-3.155348 5.465223 -2.231168\n-0.000000 -0.000000 6.693504\nZn B Se O\n4 6 1 12\ndirect\n-0.000000 0.645659 -0.000000 Zn\n0.645660 -0.000000 -0.000000 Zn\n0.354340 0.354340 0.354340 Zn\n0.000000 0.000000 0.645659 Zn\n0.500000 0.250000 0.749999 B\n0.750000 0.500000 0.249999 B\n0.250000 0.500000 0.749999 B\n0.750000 0.250000 0.499999 B\n0.250000 0.750000 0.499999 B\n0.500000 0.750000 0.249999 B\n0.000000 0.000000 0.000000 Se\n-0.000000 0.714742 0.427578 O\n0.714743 -0.000000 0.427578 O\n0.427579 0.000000 0.714742 O\n-0.000000 0.427578 0.714742 O\n0.287163 0.572421 0.572421 O\n0.572422 0.287163 0.572421 O\n0.285258 0.285257 0.712836 O\n0.714743 0.427578 -0.000000 O\n0.427578 0.714742 -0.000001 O\n0.572422 0.572421 0.287162 O\n0.712837 0.285257 0.285257 O\n0.285257 0.712837 0.285257 O\n",
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{
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"created_at": "2022-09-04T14:37:39.378747Z",
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"structure_string": "Ba3 P6 N8 O6\n1.0\n3.724564 -6.451133 0.000000\n3.724564 6.451134 -0.000000\n0.000000 -0.000000 6.369293\nBa P N O\n3 6 8 6\ndirect\n0.333333 0.666666 0.614915 Ba\n0.666666 0.333333 0.385084 Ba\n0.000000 0.000000 0.500000 Ba\n0.224112 0.824128 0.102873 P\n0.600015 0.775887 0.102873 P\n0.175871 0.399984 0.102873 P\n0.775887 0.175871 0.897126 P\n0.399983 0.224112 0.897126 P\n0.824128 0.600015 0.897126 P\n0.977242 0.671988 0.098188 N\n0.328011 0.305253 0.098188 N\n0.694746 0.022757 0.098188 N\n0.022757 0.328011 0.901812 N\n0.305253 0.977242 0.901812 N\n0.666666 0.333333 0.927379 N\n0.333333 0.666666 0.072620 N\n0.671988 0.694746 0.901812 N\n0.368109 0.291974 0.678556 O\n0.291973 0.923864 0.321443 O\n0.631890 0.708025 0.321443 O\n0.076135 0.368110 0.321443 O\n0.708026 0.076135 0.678556 O\n0.923864 0.631889 0.678556 O\n",
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{
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"created_at": "2022-09-04T14:38:03.339121Z",
"updated_at": "2022-09-04T14:38:03.339151Z",
"structure_string": "Mg1 H12 Se1 O9\n1.0\n5.872169 -0.059136 -0.801670\n-0.910597 5.801437 -0.801670\n-0.051096 -0.059136 5.926417\nMg H Se O\n1 12 1 9\ndirect\n-0.000090 -0.000090 -0.000090 Mg\n0.382201 0.189323 0.815585 H\n0.284024 0.085121 0.421290 H\n0.085121 0.421290 0.284025 H\n0.421289 0.284025 0.085121 H\n0.740809 0.136460 0.630260 H\n0.136460 0.630260 0.740810 H\n0.630260 0.740809 0.136461 H\n0.954376 0.027639 0.536271 H\n0.027639 0.536271 0.954377 H\n0.815584 0.382201 0.189323 H\n0.536271 0.954377 0.027640 H\n0.189323 0.815585 0.382201 H\n0.542009 0.542009 0.542010 Se\n0.964212 0.339528 0.146570 O\n0.339528 0.146569 0.964213 O\n0.874932 0.056211 0.671834 O\n0.056211 0.671834 0.874933 O\n0.671834 0.874933 0.056212 O\n0.501593 0.257185 0.587847 O\n0.257185 0.587847 0.501594 O\n0.587846 0.501594 0.257186 O\n0.146569 0.964212 0.339528 O\n",
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{
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"created_at": "2022-09-04T14:36:22.327729Z",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335948 4.335948 4.469422\n4.335948 -4.335948 4.469422\n4.335948 4.335948 -4.469422\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.665778 0.622904 0.650903 Na\n0.972001 0.014875 0.349098 Na\n0.985125 0.334222 0.957127 Na\n0.377096 0.027999 0.042874 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.518282 0.758391 0.267962 Si\n0.490429 0.250319 0.732038 Si\n0.241610 0.509572 0.759891 Si\n0.749681 0.481718 0.240110 Si\n0.000000 0.000000 0.000000 Cl\n0.571441 0.288382 0.982199 O\n0.711618 0.693817 0.283058 O\n0.698865 0.392234 0.389157 O\n0.607765 0.996923 0.306631 O\n0.690292 0.301135 0.693370 O\n0.443359 0.716274 0.433451 O\n0.282825 0.009910 0.566550 O\n0.990090 0.556640 0.272915 O\n0.283726 0.717175 0.727085 O\n0.410759 0.428560 0.716942 O\n0.306183 0.589241 0.017801 O\n0.003077 0.309708 0.610843 O\n",
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{
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"structure_string": "Ga2 Ge4 Pb3 O14\n1.0\n4.245041 -7.352628 0.000000\n4.245041 7.352628 -0.000000\n0.000000 -0.000000 5.009172\nGa Ge Pb O\n2 4 3 14\ndirect\n0.666667 0.333333 0.493177 Ga\n0.333333 0.666667 0.506823 Ga\n0.244035 -0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n-0.000000 0.244035 0.500000 Ge\n0.755964 0.755964 0.500000 Ge\n0.571259 -0.000000 0.000000 Pb\n-0.000000 0.571259 0.000000 Pb\n0.428741 0.428741 0.000000 Pb\n0.158280 0.448530 0.668770 O\n0.911834 0.791542 0.766758 O\n0.088166 0.879709 0.233242 O\n0.709750 0.551470 0.331230 O\n0.448530 0.158280 0.331230 O\n0.879709 0.088166 0.766758 O\n0.290250 0.841720 0.668770 O\n0.120291 0.208457 0.233242 O\n0.791542 0.911834 0.233242 O\n0.333333 0.666667 0.148644 O\n0.551470 0.709750 0.668770 O\n0.666667 0.333333 0.851355 O\n0.841720 0.290250 0.331230 O\n0.208457 0.120291 0.766758 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
}
]
}