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{
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{
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"structure_string": "K2 Ca1 Cu1 N6 O12\n1.0\n0.000000 5.216456 5.488141\n5.204851 0.000000 5.488141\n5.204851 5.216456 0.000000\nK Ca Cu N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cu\n0.801319 0.198681 0.801319 N\n0.198681 0.801319 0.198681 N\n0.779493 0.779493 0.220507 N\n0.220507 0.220507 0.779493 N\n0.801276 0.198724 0.198724 N\n0.198724 0.801276 0.801276 N\n0.163542 0.640607 0.836458 O\n0.836458 0.359393 0.163542 O\n0.640607 0.163542 0.359393 O\n0.614873 0.820144 0.179856 O\n0.820144 0.614873 0.385127 O\n0.179856 0.385127 0.614873 O\n0.364505 0.635495 0.157868 O\n0.842132 0.157868 0.635495 O\n0.157868 0.842132 0.364505 O\n0.635495 0.364505 0.842132 O\n0.385127 0.179856 0.820144 O\n0.359393 0.836458 0.640607 O\n",
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{
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"structure_string": "Ba3 Lu4 O9\n1.0\n8.534236 -3.013863 0.000000\n8.534236 3.013863 0.000000\n7.469892 0.000000 5.110506\nBa Lu O\n3 4 9\ndirect\n0.997322 0.997322 0.997322 Ba\n0.161337 0.161337 0.161337 Ba\n0.581481 0.581481 0.581481 Ba\n0.422157 0.422157 0.422157 Lu\n0.860695 0.860695 0.860695 Lu\n0.736519 0.736519 0.736519 Lu\n0.297845 0.297845 0.297845 Lu\n0.084331 0.074348 0.578901 O\n0.074348 0.578901 0.084331 O\n0.578901 0.084331 0.074348 O\n0.618594 0.122793 0.664203 O\n0.122793 0.664203 0.618594 O\n0.664203 0.618594 0.122793 O\n0.482619 0.034019 0.551537 O\n0.034019 0.551537 0.482619 O\n0.551537 0.482619 0.034019 O\n",
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{
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"created_at": "2022-09-04T14:46:26.349084Z",
"structure_string": "Tb1 Sb2\n1.0\n1.789530 -3.194821 0.000000\n1.789530 3.194821 0.000000\n0.000000 0.000000 7.529046\nTb Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.000000 0.673039 Sb\n0.000000 0.500000 0.326961 Sb\n",
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{
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"structure_string": "Na12 Mn4 V8 O30\n1.0\n0.000000 -5.785067 0.000000\n-7.471505 0.000000 0.007904\n0.016039 0.000000 -17.525055\nNa Mn V O\n12 4 8 30\ndirect\n0.730172 0.500000 0.250000 Na\n0.269828 0.500000 0.750000 Na\n0.748711 0.000000 0.250000 Na\n0.251289 0.000000 0.750000 Na\n0.233637 0.997670 0.421862 Na\n0.233637 0.002330 0.078138 Na\n0.766363 0.002330 0.578138 Na\n0.766363 0.997670 0.921862 Na\n0.210852 0.459341 0.418379 Na\n0.210852 0.540659 0.081621 Na\n0.789148 0.540659 0.581621 Na\n0.789148 0.459341 0.918379 Na\n0.741890 0.749886 0.408498 Mn\n0.741890 0.250114 0.091502 Mn\n0.258110 0.250114 0.591502 Mn\n0.258110 0.749886 0.908498 Mn\n0.255093 0.745855 0.556846 V\n0.255093 0.254145 0.943154 V\n0.744907 0.254145 0.443154 V\n0.744907 0.745855 0.056846 V\n0.242882 0.737960 0.268694 V\n0.242882 0.262040 0.231306 V\n0.757118 0.262040 0.731306 V\n0.757118 0.737960 0.768694 V\n0.267886 0.949413 0.602983 O\n0.267886 0.050587 0.897017 O\n0.732114 0.050587 0.397017 O\n0.732114 0.949413 0.102983 O\n0.233105 0.555014 0.614833 O\n0.233105 0.444986 0.885167 O\n0.766895 0.444986 0.385167 O\n0.766895 0.555014 0.114833 O\n0.010240 0.750034 0.496689 O\n0.010240 0.249966 0.003311 O\n0.989760 0.249966 0.503311 O\n0.989760 0.750034 0.996689 O\n0.499666 0.728972 0.498119 O\n0.499666 0.271028 0.001881 O\n0.500334 0.271028 0.501881 O\n0.500334 0.728972 0.998119 O\n0.496990 0.777722 0.317618 O\n0.496990 0.222278 0.182382 O\n0.503010 0.222278 0.682382 O\n0.503010 0.777722 0.817618 O\n0.252978 0.500000 0.250000 O\n0.747022 0.500000 0.750000 O\n0.999288 0.770368 0.323710 O\n0.999288 0.229632 0.176290 O\n0.000712 0.229632 0.676290 O\n0.000712 0.770368 0.823710 O\n0.226017 0.841000 0.183327 O\n0.226017 0.159000 0.316673 O\n0.773983 0.159000 0.816673 O\n0.773983 0.841000 0.683327 O\n",
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{
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{
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{
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"structure_string": "Tb6 Ni1 Br10\n1.0\n7.358574 0.000000 0.000000\n-2.549747 8.814755 0.000000\n-1.126200 -3.385929 8.456963\nTb Ni Br\n6 1 10\ndirect\n0.121720 0.042556 0.754262 Tb\n0.878280 0.957444 0.245738 Tb\n0.975861 0.298630 0.095710 Tb\n0.024139 0.701370 0.904290 Tb\n0.360326 0.137983 0.179346 Tb\n0.639674 0.862017 0.820654 Tb\n0.000000 0.000000 0.000000 Ni\n0.550229 0.180213 0.913354 Br\n0.449771 0.819787 0.086646 Br\n0.364883 0.464551 0.275874 Br\n0.635117 0.535449 0.724126 Br\n0.260336 0.086609 0.463396 Br\n0.739664 0.913391 0.536604 Br\n0.791545 0.264757 0.355965 Br\n0.208455 0.735243 0.644035 Br\n0.086837 0.370579 0.822832 Br\n0.913163 0.629421 0.177168 Br\n",
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},
{
"id": "mp-1105198",
"created_at": "2022-09-04T14:46:27.929833Z",
"structure_string": "Rb4 Pa2 F14\n1.0\n3.537502 7.180373 0.000000\n-3.537502 7.180373 0.000000\n0.000000 4.723130 6.843679\nRb Pa F\n4 2 14\ndirect\n0.318856 0.337945 0.112185 Rb\n0.662055 0.681144 0.387815 Rb\n0.681144 0.662055 0.887815 Rb\n0.337945 0.318856 0.612185 Rb\n0.024753 0.975247 0.250000 Pa\n0.975247 0.024753 0.750000 Pa\n0.946214 0.713855 0.483780 F\n0.286145 0.053786 0.016220 F\n0.053786 0.286145 0.516220 F\n0.713855 0.946214 0.983780 F\n0.339505 0.660495 0.250000 F\n0.660495 0.339505 0.750000 F\n0.895264 0.323056 0.210072 F\n0.676944 0.104736 0.289928 F\n0.104736 0.676944 0.789928 F\n0.323056 0.895264 0.710072 F\n0.055233 0.800380 0.078882 F\n0.199620 0.944767 0.421118 F\n0.944767 0.199620 0.921118 F\n0.800380 0.055233 0.578882 F\n",
"nsites": 20,
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"elements": [
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"chemical_system": "F-Pa-Rb",
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},
{
"id": "mp-510321",
"created_at": "2022-09-04T14:46:27.931665Z",
"structure_string": "Zr10 Al2 Sn6\n1.0\n4.372345 -7.573124 0.000000\n4.372345 7.573124 0.000000\n0.000000 0.000000 5.917358\nZr Al Sn\n10 2 6\ndirect\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.269716 0.000000 0.250000 Zr\n0.269716 0.269716 0.750000 Zr\n0.000000 0.730284 0.750000 Zr\n0.000000 0.269716 0.250000 Zr\n0.730284 0.730284 0.250000 Zr\n0.730284 0.000000 0.750000 Zr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.613779 0.000000 0.250000 Sn\n0.613779 0.613779 0.750000 Sn\n0.000000 0.386221 0.750000 Sn\n0.000000 0.613779 0.250000 Sn\n0.386221 0.386221 0.250000 Sn\n0.386221 0.000000 0.750000 Sn\n",
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"volume": 391.8747950818733,
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"formula_full": "Zr10 Al2 Sn6",
"formula_reduced": "Zr5AlSn3",
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"updated_at": "2021-11-28T01:37:39.368000Z",
"spacegroup": 193
}
]
}