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{
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{
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"structure_string": "Li1 Tm1 O2\n1.0\n5.133969 -1.656865 0.000000\n5.133969 1.656865 0.000000\n4.599255 0.000000 2.819518\nLi Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tm\n0.244391 0.244391 0.244391 O\n0.755609 0.755609 0.755609 O\n",
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{
"id": "mp-1199147",
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"structure_string": "K36 Fe8 O28\n1.0\n11.138993 0.000000 0.000000\n0.000000 11.138993 0.000000\n0.000000 0.000000 11.138993\nK Fe O\n36 8 28\ndirect\n0.097098 0.597098 0.902902 K\n0.597098 0.902902 0.097098 K\n0.902902 0.097098 0.597098 K\n0.402902 0.402902 0.402902 K\n0.263299 0.763299 0.736701 K\n0.763299 0.736701 0.263299 K\n0.736701 0.263299 0.763299 K\n0.236701 0.236701 0.236701 K\n0.425441 0.925441 0.574559 K\n0.925441 0.574559 0.425441 K\n0.574559 0.425441 0.925441 K\n0.074559 0.074559 0.074559 K\n0.215057 0.162243 0.509074 K\n0.490926 0.715057 0.337757 K\n0.662243 0.990926 0.784943 K\n0.715057 0.337757 0.490926 K\n0.990926 0.784943 0.662243 K\n0.162243 0.509074 0.215057 K\n0.784943 0.662243 0.990926 K\n0.509074 0.215057 0.162243 K\n0.337757 0.490926 0.715057 K\n0.284943 0.837757 0.009074 K\n0.009074 0.284943 0.837757 K\n0.837757 0.009074 0.284943 K\n0.718088 0.835501 0.530984 K\n0.469016 0.218088 0.664499 K\n0.335501 0.969016 0.281912 K\n0.218088 0.664499 0.469016 K\n0.969016 0.281912 0.335501 K\n0.835501 0.530984 0.718088 K\n0.281912 0.335501 0.969016 K\n0.530984 0.718088 0.835501 K\n0.664499 0.469016 0.218088 K\n0.781912 0.164499 0.030984 K\n0.030984 0.781912 0.164499 K\n0.164499 0.030984 0.781912 K\n0.927980 0.427980 0.072020 Fe\n0.427980 0.072020 0.927980 Fe\n0.072020 0.927980 0.427980 Fe\n0.572020 0.572020 0.572020 Fe\n0.595062 0.095062 0.404938 Fe\n0.095062 0.404938 0.595062 Fe\n0.404938 0.595062 0.095062 Fe\n0.904938 0.904938 0.904938 Fe\n0.660470 0.088375 0.566353 O\n0.433647 0.160470 0.411625 O\n0.588375 0.933647 0.339530 O\n0.160470 0.411625 0.433647 O\n0.933647 0.339530 0.588375 O\n0.088375 0.566353 0.660470 O\n0.339530 0.588375 0.933647 O\n0.566353 0.660470 0.088375 O\n0.411625 0.433647 0.160470 O\n0.839530 0.911625 0.066353 O\n0.066353 0.839530 0.911625 O\n0.911625 0.066353 0.839530 O\n0.180407 0.915127 0.560706 O\n0.439294 0.680407 0.584873 O\n0.415127 0.939294 0.819593 O\n0.680407 0.584873 0.439294 O\n0.939294 0.819593 0.415127 O\n0.915127 0.560706 0.180407 O\n0.819593 0.415127 0.939294 O\n0.560706 0.180407 0.915127 O\n0.584873 0.439294 0.680407 O\n0.319593 0.084873 0.060706 O\n0.060706 0.319593 0.084873 O\n0.084873 0.060706 0.319593 O\n0.695980 0.195980 0.304020 O\n0.195980 0.304020 0.695980 O\n0.304020 0.695980 0.195980 O\n0.804020 0.804020 0.804020 O\n",
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{
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"structure_string": "Ta4 Bi16 Cl4 O32\n1.0\n5.524366 0.000000 0.000000\n0.000000 5.589794 0.000000\n0.000000 0.000000 29.425674\nTa Bi Cl O\n4 16 4 32\ndirect\n0.000000 0.988638 0.750000 Ta\n0.500000 0.488638 0.750000 Ta\n0.000000 0.011362 0.250000 Ta\n0.500000 0.511362 0.250000 Ta\n0.489652 0.477269 0.068733 Bi\n0.476806 0.063424 0.842843 Bi\n0.976806 0.563424 0.657157 Bi\n0.476806 0.936576 0.342843 Bi\n0.976806 0.436576 0.157157 Bi\n0.510348 0.522731 0.931267 Bi\n0.010348 0.022731 0.568733 Bi\n0.510348 0.477269 0.431267 Bi\n0.023194 0.436576 0.342843 Bi\n0.523194 0.063424 0.657157 Bi\n0.023194 0.563424 0.842843 Bi\n0.523194 0.936576 0.157157 Bi\n0.989652 0.022731 0.931267 Bi\n0.489652 0.522731 0.568733 Bi\n0.989652 0.977269 0.431267 Bi\n0.010348 0.977269 0.068733 Bi\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.246460 0.290919 0.234913 O\n0.746460 0.209081 0.765087 O\n0.246460 0.709081 0.734913 O\n0.746460 0.790919 0.265087 O\n0.753540 0.290919 0.265087 O\n0.253540 0.209081 0.734913 O\n0.753540 0.709081 0.765087 O\n0.253540 0.790919 0.234913 O\n0.399814 0.561461 0.314711 O\n0.899814 0.938539 0.685289 O\n0.399814 0.438539 0.814711 O\n0.899814 0.061461 0.185289 O\n0.600186 0.561461 0.185289 O\n0.100186 0.938539 0.814711 O\n0.600186 0.438539 0.685289 O\n0.100186 0.061461 0.314711 O\n0.747192 0.237820 0.105530 O\n0.247192 0.262180 0.894470 O\n0.747192 0.762180 0.605530 O\n0.247192 0.737820 0.394470 O\n0.244180 0.230911 0.106821 O\n0.744180 0.269089 0.893179 O\n0.244180 0.769089 0.606821 O\n0.744180 0.730911 0.393179 O\n0.755820 0.230911 0.393179 O\n0.255820 0.269089 0.606821 O\n0.755820 0.769089 0.893179 O\n0.255820 0.730911 0.106821 O\n0.252808 0.237820 0.394470 O\n0.752808 0.262180 0.605530 O\n0.252808 0.762180 0.894470 O\n0.752808 0.737820 0.105530 O\n",
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{
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"energy": -963.89345201,
"energy_per_atom": -7.530417593828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.56545201,
"band_gap": 4.134399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.089000Z",
"spacegroup": 60
}
]
}