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{
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{
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{
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"structure_string": "Cu12 Ag2 Bi24 Pb2 S44\n1.0\n3.994125 0.000000 0.000000\n0.000000 17.838868 0.000000\n0.000000 7.740328 27.691968\nCu Ag Bi Pb S\n12 2 24 2 44\ndirect\n0.250000 0.876598 0.693931 Cu\n0.250000 0.657901 0.494262 Cu\n0.750000 0.342099 0.505738 Cu\n0.250000 0.836559 0.510446 Cu\n0.750000 0.779144 0.251863 Cu\n0.750000 0.163441 0.489554 Cu\n0.250000 0.690103 0.064275 Cu\n0.750000 0.367877 0.695619 Cu\n0.250000 0.632123 0.304381 Cu\n0.750000 0.123402 0.306069 Cu\n0.250000 0.220856 0.748137 Cu\n0.750000 0.309897 0.935725 Cu\n0.750000 0.410081 0.000614 Ag\n0.250000 0.589919 0.999386 Ag\n0.250000 0.903332 0.134723 Bi\n0.750000 0.896244 0.004449 Bi\n0.750000 0.096668 0.865277 Bi\n0.750000 0.727362 0.620720 Bi\n0.250000 0.103756 0.995551 Bi\n0.250000 0.520239 0.874885 Bi\n0.250000 0.229604 0.618502 Bi\n0.250000 0.883842 0.816127 Bi\n0.250000 0.280669 0.083413 Bi\n0.250000 0.540259 0.719782 Bi\n0.250000 0.292502 0.228180 Bi\n0.750000 0.459741 0.280218 Bi\n0.750000 0.056356 0.717335 Bi\n0.750000 0.516952 0.429961 Bi\n0.750000 0.479761 0.125115 Bi\n0.750000 0.986021 0.568748 Bi\n0.250000 0.013979 0.431252 Bi\n0.250000 0.272638 0.379280 Bi\n0.750000 0.116158 0.183873 Bi\n0.750000 0.719331 0.916587 Bi\n0.750000 0.707498 0.771820 Bi\n0.750000 0.770396 0.381498 Bi\n0.250000 0.943644 0.282665 Bi\n0.250000 0.483048 0.570039 Bi\n0.250000 0.658165 0.180713 Pb\n0.750000 0.341835 0.819287 Pb\n0.250000 0.792259 0.291508 S\n0.750000 0.537464 0.939228 S\n0.250000 0.075037 0.647998 S\n0.250000 0.365143 0.898760 S\n0.750000 0.177544 0.933819 S\n0.750000 0.909312 0.502540 S\n0.250000 0.122679 0.118074 S\n0.750000 0.217436 0.558157 S\n0.250000 0.129708 0.262303 S\n0.250000 0.704628 0.844205 S\n0.750000 0.110327 0.385454 S\n0.750000 0.924963 0.352002 S\n0.750000 0.994645 0.057500 S\n0.250000 0.090688 0.497460 S\n0.250000 0.707334 0.705394 S\n0.750000 0.620466 0.265579 S\n0.250000 0.822456 0.066181 S\n0.250000 0.889673 0.614546 S\n0.750000 0.266150 0.021238 S\n0.750000 0.796663 0.171454 S\n0.250000 0.037179 0.793910 S\n0.750000 0.571406 0.650349 S\n0.750000 0.962821 0.206090 S\n0.750000 0.295372 0.155795 S\n0.250000 0.203337 0.828546 S\n0.250000 0.733850 0.978762 S\n0.750000 0.292666 0.294606 S\n0.750000 0.528672 0.797552 S\n0.750000 0.870292 0.737697 S\n0.250000 0.614188 0.384962 S\n0.750000 0.385812 0.615038 S\n0.750000 0.634857 0.101240 S\n0.250000 0.462536 0.060772 S\n0.250000 0.379534 0.734421 S\n0.250000 0.782564 0.441843 S\n0.750000 0.877321 0.881926 S\n0.750000 0.286623 0.438345 S\n0.250000 0.428594 0.349651 S\n0.250000 0.412369 0.500632 S\n0.750000 0.587631 0.499368 S\n0.250000 0.005355 0.942500 S\n0.250000 0.471328 0.202448 S\n0.750000 0.207741 0.708492 S\n0.250000 0.713377 0.561655 S\n",
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{
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{
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{
"id": "mp-1076797",
"created_at": "2022-09-04T14:43:50.112113Z",
"structure_string": "La28 Sm4 Mn24 Fe8 O80\n1.0\n-0.001415 -0.009607 11.318567\n11.872407 0.001184 -0.001779\n-5.934055 15.854857 -5.671724\nLa Sm Mn Fe O\n28 4 24 8 80\ndirect\n0.297451 0.065152 0.110519 La\n0.303951 0.064339 0.610106 La\n0.300068 0.564880 0.610882 La\n0.794671 0.065195 0.610835 La\n0.799637 0.565748 0.109433 La\n0.799973 0.564710 0.611367 La\n0.189081 0.433941 0.388392 La\n0.189641 0.436416 0.891455 La\n0.192248 0.934531 0.387345 La\n0.191377 0.935706 0.889997 La\n0.688221 0.435599 0.388778 La\n0.682701 0.934538 0.388419 La\n0.690080 0.934247 0.890531 La\n0.044414 0.294777 0.110662 La\n0.050267 0.297074 0.612497 La\n0.048938 0.797654 0.610494 La\n0.553707 0.294056 0.110475 La\n0.549659 0.295260 0.612029 La\n0.546965 0.794962 0.110330 La\n0.550983 0.794190 0.611076 La\n0.439110 0.204891 0.388184 La\n0.444622 0.206090 0.889758 La\n0.437425 0.705130 0.387683 La\n0.440062 0.704221 0.889686 La\n0.936548 0.200741 0.387312 La\n0.934767 0.205756 0.889612 La\n0.937379 0.703522 0.386864 La\n0.940656 0.703929 0.890897 La\n0.294023 0.566804 0.109382 Sm\n0.796946 0.065209 0.108671 Sm\n0.688845 0.434820 0.891783 Sm\n0.048221 0.793758 0.110021 Sm\n0.002414 0.000101 0.499546 Mn\n0.001917 0.499687 0.499677 Mn\n0.501660 0.499803 0.499795 Mn\n0.253587 0.251690 0.001218 Mn\n0.251918 0.248947 0.499569 Mn\n0.252261 0.750241 0.499407 Mn\n0.751628 0.249412 0.500226 Mn\n0.751219 0.750487 0.499290 Mn\n0.103714 0.096567 0.247487 Mn\n0.108851 0.100947 0.750439 Mn\n0.109249 0.598977 0.248271 Mn\n0.108999 0.599069 0.750608 Mn\n0.609708 0.097306 0.248489 Mn\n0.609456 0.099154 0.753064 Mn\n0.604186 0.598480 0.247218 Mn\n0.609860 0.597954 0.752288 Mn\n0.357170 0.401661 0.247313 Mn\n0.360531 0.401652 0.751212 Mn\n0.352917 0.898956 0.244839 Mn\n0.358439 0.901212 0.750312 Mn\n0.858249 0.400328 0.249537 Mn\n0.856840 0.401172 0.752036 Mn\n0.858669 0.900381 0.248113 Mn\n0.860191 0.901917 0.751481 Mn\n0.004102 0.998912 0.001489 Fe\n0.003782 0.501302 0.001487 Fe\n0.505380 0.999965 0.000575 Fe\n0.502478 0.999824 0.499647 Fe\n0.504292 0.501753 0.001240 Fe\n0.254216 0.750244 0.001016 Fe\n0.753557 0.249960 0.000448 Fe\n0.756011 0.750673 0.001256 Fe\n0.111415 0.114028 0.471331 O\n0.110748 0.116049 0.976739 O\n0.109449 0.617756 0.473761 O\n0.114265 0.617574 0.979887 O\n0.612095 0.117589 0.480708 O\n0.615295 0.116141 0.978215 O\n0.610129 0.619426 0.476686 O\n0.614779 0.613919 0.975188 O\n0.135952 0.385986 0.027284 O\n0.135915 0.382297 0.526040 O\n0.135204 0.879271 0.026939 O\n0.139036 0.885005 0.526408 O\n0.635027 0.379916 0.020902 O\n0.633854 0.380942 0.523828 O\n0.639864 0.884331 0.025220 O\n0.631098 0.882349 0.518288 O\n0.366650 0.110214 0.479810 O\n0.365961 0.109856 0.975657 O\n0.360199 0.607244 0.475197 O\n0.362706 0.612181 0.976451 O\n0.859665 0.106897 0.473370 O\n0.862605 0.109223 0.979838 O\n0.859788 0.607476 0.474420 O\n0.860551 0.606642 0.974326 O\n0.387410 0.401731 0.028448 O\n0.384241 0.391310 0.523195 O\n0.385575 0.892455 0.022748 O\n0.387402 0.888959 0.520025 O\n0.882523 0.390792 0.020562 O\n0.885109 0.392633 0.525397 O\n0.889293 0.893608 0.029430 O\n0.885851 0.892694 0.525386 O\n0.102605 0.121664 0.140421 O\n0.105471 0.121332 0.640669 O\n0.105449 0.621981 0.139850 O\n0.102836 0.621367 0.641130 O\n0.609792 0.118124 0.140341 O\n0.601370 0.120071 0.643422 O\n0.607275 0.621242 0.140142 O\n0.602964 0.618742 0.642036 O\n0.460435 0.380738 0.357961 O\n0.468623 0.383133 0.860510 O\n0.454690 0.880533 0.355717 O\n0.459838 0.880687 0.860448 O\n0.961957 0.377886 0.358908 O\n0.962888 0.380477 0.860967 O\n0.965018 0.878656 0.357669 O\n0.959671 0.881179 0.861962 O\n0.356803 0.268505 0.140395 O\n0.353121 0.271554 0.641085 O\n0.352330 0.766532 0.138559 O\n0.355563 0.772411 0.640434 O\n0.846684 0.269047 0.139193 O\n0.850116 0.270912 0.641552 O\n0.861075 0.769587 0.140420 O\n0.849024 0.771726 0.640375 O\n0.213129 0.224790 0.357848 O\n0.215469 0.230791 0.860601 O\n0.211825 0.729014 0.358621 O\n0.208965 0.729461 0.861162 O\n0.708335 0.228841 0.359602 O\n0.708906 0.231648 0.862038 O\n0.707739 0.728817 0.358036 O\n0.710467 0.730457 0.861732 O\n0.421851 0.068671 0.249216 O\n0.422007 0.069961 0.750616 O\n0.414276 0.570517 0.244044 O\n0.420731 0.570845 0.749855 O\n0.914081 0.070342 0.244537 O\n0.920818 0.071343 0.750762 O\n0.922465 0.568399 0.248987 O\n0.921100 0.569143 0.750629 O\n0.170518 0.429449 0.249708 O\n0.173018 0.430761 0.751394 O\n0.164611 0.925235 0.243649 O\n0.170783 0.930647 0.750334 O\n0.671040 0.431201 0.249948 O\n0.671017 0.429797 0.756409 O\n0.671524 0.928749 0.249987 O\n0.671981 0.929958 0.750366 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.875085416487882,
"density_atomic": 0.06760606191018143,
"volume": 2129.986512027758,
"volume_molar": 8.907693466897635,
"formula_full": "La28 Sm4 Mn24 Fe8 O80",
"formula_reduced": "La7SmMn6(FeO10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1254.93535104,
"energy_per_atom": -8.714828826666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1141.89535104,
"band_gap": 0.1420000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 151.5505507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.966000Z",
"spacegroup": 1
}
]
}