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"structure_string": "Mn4 Si4 O14\n1.0\n2.656087 4.098530 0.000000\n-2.656087 4.098530 0.000000\n0.000000 0.000000 12.332262\nMn Si O\n4 4 14\ndirect\n0.042912 0.957088 0.000000 Mn\n0.042912 0.957088 0.500000 Mn\n0.014504 0.928698 0.250000 Mn\n0.071302 0.985496 0.750000 Mn\n0.384795 0.298993 0.130958 Si\n0.384795 0.298993 0.369042 Si\n0.701007 0.615205 0.630958 Si\n0.701007 0.615205 0.869042 Si\n0.841604 0.243621 0.635115 O\n0.841604 0.243621 0.864885 O\n0.262140 0.176336 0.469226 O\n0.262140 0.176336 0.030774 O\n0.823664 0.737860 0.969226 O\n0.823664 0.737860 0.530774 O\n0.329423 0.755769 0.635112 O\n0.282819 0.197064 0.250000 O\n0.329423 0.755769 0.864888 O\n0.756379 0.158395 0.135115 O\n0.244231 0.670576 0.364888 O\n0.244231 0.670576 0.135112 O\n0.802936 0.717181 0.750000 O\n0.756379 0.158395 0.364885 O\n",
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"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n7.369841 0.038108 0.013081\n3.717923 6.439632 0.000000\n3.706601 2.153081 5.995125\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n-0.000000 0.500000 0.000000 Ta\n0.677933 0.065998 0.074828 O\n0.074828 0.681239 0.677934 O\n0.074828 0.065998 0.677934 O\n0.324969 0.925030 0.324970 O\n0.677933 0.681239 0.074828 O\n0.675030 0.074970 0.675031 O\n0.925172 0.318760 0.322066 O\n0.322066 0.934001 0.925173 O\n0.925171 0.934002 0.322066 O\n0.934586 0.315413 0.934587 O\n0.065413 0.684586 0.065414 O\n0.322066 0.318759 0.925173 O\n0.632614 0.617385 0.632615 F\n0.367385 0.382614 0.367386 F\n",
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"structure_string": "Tm6 Ta2 O14\n1.0\n5.196062 3.727923 0.000000\n-5.196062 3.727923 0.000000\n0.000000 0.000000 7.360370\nTm Ta O\n6 2 14\ndirect\n0.999588 0.464375 0.490817 Tm\n0.535625 0.000411 0.509183 Tm\n0.464906 0.464906 0.750000 Tm\n0.535093 0.535093 0.250000 Tm\n0.000411 0.535625 0.990817 Tm\n0.464375 0.999588 0.009183 Tm\n0.001861 0.001861 0.250000 Ta\n0.998139 0.998139 0.750000 Ta\n0.311634 0.052059 0.296593 O\n0.947940 0.688365 0.703407 O\n0.629357 0.370642 0.000000 O\n0.915360 0.667951 0.274945 O\n0.332048 0.084639 0.725055 O\n0.084639 0.332048 0.774945 O\n0.052059 0.311634 0.203407 O\n0.370642 0.629357 0.500000 O\n0.688365 0.947940 0.796593 O\n0.639680 0.360319 0.500000 O\n0.360319 0.639680 0.000000 O\n0.073435 0.926564 0.000000 O\n0.667951 0.915360 0.225055 O\n0.926564 0.073435 0.500000 O\n",
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"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.969008 0.063323 -0.013631\n2.525005 4.280117 0.013631\n-0.858518 1.481257 9.389582\nLi Fe Co O\n3 5 2 12\ndirect\n0.326022 0.841296 0.993571 Li\n0.841294 0.326024 0.506429 Li\n0.921644 0.921646 0.750000 Li\n0.077771 0.077771 0.250000 Fe\n0.008713 0.518865 0.989977 Fe\n0.518863 0.008715 0.510023 Fe\n0.418542 0.418542 0.250000 Fe\n0.575684 0.575686 0.750000 Fe\n0.251016 0.251018 0.750000 Co\n0.751685 0.751685 0.250000 Co\n0.962050 0.234089 0.864739 O\n0.605311 0.854764 0.864287 O\n0.782526 0.045748 0.362668 O\n0.465993 0.714494 0.357994 O\n0.234088 0.962051 0.635261 O\n0.126897 0.362884 0.356823 O\n0.045747 0.782526 0.137332 O\n0.291295 0.533108 0.863897 O\n0.362883 0.126898 0.143177 O\n0.714494 0.465994 0.142006 O\n0.533107 0.291297 0.636103 O\n0.854762 0.605313 0.635713 O\n",
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"structure_string": "Bi8 O14\n1.0\n-6.782835 0.060272 -0.011738\n1.384500 6.798298 0.013542\n-0.104748 -2.330998 -7.567048\nBi O\n8 14\ndirect\n0.000000 -0.000000 0.500000 Bi\n0.471350 0.998462 0.255190 Bi\n0.528651 0.001538 0.744811 Bi\n0.000000 0.000000 0.000000 Bi\n0.262916 0.521605 0.882565 Bi\n0.737085 0.478395 0.117436 Bi\n0.729901 0.493685 0.616902 Bi\n0.270100 0.506314 0.383098 Bi\n0.896708 0.675636 0.372687 O\n0.103293 0.324364 0.627313 O\n0.086183 0.324754 0.035920 O\n0.913818 0.675246 0.964080 O\n0.468598 0.650502 0.640135 O\n0.531402 0.349497 0.359866 O\n0.295011 0.944548 0.945070 O\n0.287001 0.913669 0.516287 O\n0.704990 0.055452 0.054931 O\n0.885178 0.909874 0.726865 O\n0.535428 0.368276 0.817306 O\n0.464573 0.631724 0.182695 O\n0.713000 0.086331 0.483714 O\n0.114823 0.090126 0.273135 O\n",
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{
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"created_at": "2022-09-04T14:38:16.841053Z",
"updated_at": "2022-09-04T14:38:16.841076Z",
"structure_string": "Sm6 Ir2 O14\n1.0\n6.548543 -0.018083 0.000000\n-2.345814 6.113991 -0.000000\n0.000000 -0.000000 7.484413\nSm Ir O\n6 2 14\ndirect\n0.525969 0.079508 0.250000 Sm\n0.474032 0.920493 0.750000 Sm\n0.079508 0.525969 0.250000 Sm\n0.920493 0.474032 0.750000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.437019 0.182454 0.539741 O\n0.562981 0.817546 0.039742 O\n0.817546 0.562981 0.039742 O\n0.590764 0.590764 0.750000 O\n0.437019 0.182454 0.960258 O\n0.817546 0.562981 0.460258 O\n0.182454 0.437019 0.960258 O\n0.157705 0.893424 0.250000 O\n0.842295 0.106576 0.750000 O\n0.893424 0.157705 0.250000 O\n0.106576 0.842295 0.750000 O\n0.409236 0.409236 0.250000 O\n0.562981 0.817546 0.460258 O\n0.182454 0.437019 0.539741 O\n",
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{
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"created_at": "2022-09-04T14:38:27.796591Z",
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"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n0.000000 5.325648 0.076025\n4.658578 0.000000 0.000000\n0.000000 -0.482039 -9.529310\nLi Si Ni O\n4 4 2 12\ndirect\n0.670892 0.195773 0.325496 Li\n0.839155 0.708085 0.482123 Li\n0.160845 0.208085 0.517877 Li\n0.329109 0.695774 0.674505 Li\n0.134837 0.218817 0.175475 Si\n0.309889 0.715464 0.343271 Si\n0.690111 0.215464 0.656729 Si\n0.865163 0.718817 0.824526 Si\n0.618464 0.619835 0.110943 Ni\n0.381536 0.119835 0.889057 Ni\n0.850244 0.368548 0.793596 O\n0.728127 0.857794 0.674091 O\n0.394663 0.278845 0.680976 O\n0.802091 0.301388 0.509921 O\n0.197909 0.801388 0.490079 O\n0.329464 0.323290 0.058434 O\n0.271873 0.357794 0.325910 O\n0.149757 0.868549 0.206405 O\n0.843370 0.307862 0.161923 O\n0.156630 0.807862 0.838077 O\n0.605338 0.778846 0.319024 O\n0.670536 0.823290 0.941566 O\n",
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"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
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{
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"created_at": "2022-09-04T14:38:15.725201Z",
"updated_at": "2022-09-04T14:38:15.725230Z",
"structure_string": "Nb6 Te2 I14\n1.0\n3.851219 -6.670508 -0.000000\n3.851219 6.670508 0.000000\n-0.000000 0.000000 13.986558\nNb Te I\n6 2 14\ndirect\n0.867563 0.132437 0.249635 Nb\n0.735125 0.867563 0.749636 Nb\n0.132437 0.264875 0.749636 Nb\n0.867563 0.735125 0.249635 Nb\n0.264875 0.132437 0.249635 Nb\n0.132437 0.867563 0.749636 Nb\n0.000000 0.000000 0.100318 Te\n0.000000 0.000000 0.600318 Te\n0.498333 0.996666 0.138019 I\n0.501667 0.003334 0.638019 I\n0.996666 0.498333 0.638019 I\n0.498333 0.501667 0.138019 I\n0.830597 0.169403 0.881790 I\n0.661194 0.830597 0.381790 I\n0.169403 0.830597 0.381790 I\n0.830597 0.661194 0.881790 I\n0.338806 0.169403 0.881790 I\n0.003334 0.501667 0.138019 I\n0.333333 0.666667 0.856547 I\n0.666667 0.333333 0.356546 I\n0.169403 0.338806 0.381790 I\n0.501667 0.498333 0.638019 I\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Te",
"I"
],
"chemical_system": "I-Nb-Te",
"density": 5.983201675945553,
"density_atomic": 0.03061432650241362,
"volume": 718.6178013181355,
"volume_molar": 19.6709888735433,
"formula_full": "Nb6 Te2 I14",
"formula_reduced": "Nb3TeI7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 1.6154245356060606,
"spacegroup": 186
}
]
}