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{
"id": "mp-774662",
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{
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"structure_string": "Sr10 Fe3 Co2 Mo5 O30\n1.0\n8.033307 0.000000 0.000000\n4.016276 8.890865 0.000000\n4.013327 0.174958 9.026424\nSr Fe Co Mo O\n10 3 2 5 30\ndirect\n0.147950 0.401191 0.299850 Sr\n0.754153 0.000449 0.500177 Sr\n0.948346 0.203891 0.899503 Sr\n0.550190 0.796325 0.101614 Sr\n0.347975 0.599206 0.701073 Sr\n0.652025 0.400794 0.298927 Sr\n0.245847 0.999551 0.499823 Sr\n0.449810 0.203675 0.898386 Sr\n0.051654 0.796109 0.100497 Sr\n0.852050 0.598809 0.700150 Sr\n0.299776 0.301158 0.600138 Fe\n0.500000 0.500000 0.000000 Fe\n0.700224 0.698842 0.399862 Fe\n0.900756 0.898580 0.799890 Co\n0.099244 0.101420 0.200110 Co\n0.801440 0.297393 0.600445 Mo\n0.398897 0.900867 0.801125 Mo\n0.601103 0.099133 0.198875 Mo\n0.198560 0.702607 0.399555 Mo\n0.000000 0.500000 0.000000 Mo\n0.848923 0.600979 0.201425 O\n0.454094 0.197457 0.394373 O\n0.649620 0.399235 0.801082 O\n0.255526 0.996404 0.992512 O\n0.052163 0.799202 0.597369 O\n0.947837 0.200798 0.402631 O\n0.545906 0.802543 0.605627 O\n0.744474 0.003596 0.007488 O\n0.350380 0.600765 0.198918 O\n0.151077 0.399021 0.798575 O\n0.119038 0.892716 0.299885 O\n0.316139 0.095568 0.700503 O\n0.515887 0.295114 0.102784 O\n0.713523 0.496502 0.504830 O\n0.918062 0.693118 0.904719 O\n0.081938 0.306882 0.095281 O\n0.286477 0.503498 0.495170 O\n0.484113 0.704886 0.897216 O\n0.683861 0.904432 0.299497 O\n0.880962 0.107284 0.700115 O\n0.243352 0.528169 0.985864 O\n0.443608 0.728668 0.386634 O\n0.629645 0.928301 0.787285 O\n0.831029 0.127997 0.184653 O\n0.045130 0.327103 0.585037 O\n0.756648 0.471831 0.014136 O\n0.954870 0.672897 0.414963 O\n0.168971 0.872003 0.815347 O\n0.370355 0.071699 0.212715 O\n0.556392 0.271332 0.613366 O\n",
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"formula_full": "Sr10 Fe3 Co2 Mo5 O30",
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{
"id": "mp-18759",
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"structure_string": "Mn6 O8\n1.0\n-1.411225 5.010316 -2.713619\n-0.005231 -0.015119 6.348054\n5.212233 0.001971 -2.707051\nMn O\n6 8\ndirect\n0.374136 0.249108 0.623737 Mn\n0.625867 0.750903 0.376265 Mn\n0.499997 0.999997 0.999996 Mn\n0.000004 0.499999 0.000001 Mn\n0.999997 0.999997 0.999999 Mn\n0.000005 0.500006 0.500001 Mn\n0.786014 0.516723 0.758504 O\n0.240770 0.983639 0.213991 O\n0.759146 0.016228 0.230767 O\n0.759229 0.016358 0.786008 O\n0.771278 0.484118 0.241929 O\n0.213985 0.483274 0.241496 O\n0.228720 0.515880 0.758071 O\n0.240853 0.983771 0.769233 O\n",
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{
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"structure_string": "V4 O4 F12\n1.0\n4.827354 0.000000 0.000000\n0.000000 4.602134 0.000000\n0.000000 4.460784 12.040620\nV O F\n4 4 12\ndirect\n0.699908 0.292144 0.681229 V\n0.199908 0.707856 0.818771 V\n0.800092 0.292144 0.181229 V\n0.300092 0.707856 0.318771 V\n0.948778 0.962164 0.803270 O\n0.448778 0.037836 0.696730 O\n0.551222 0.962164 0.303270 O\n0.051222 0.037836 0.196730 O\n0.428401 0.797309 0.910733 F\n0.928401 0.202691 0.589267 F\n0.418925 0.366021 0.420429 F\n0.408468 0.566301 0.205064 F\n0.908468 0.433699 0.294936 F\n0.918925 0.633979 0.079571 F\n0.081075 0.366021 0.920429 F\n0.091532 0.566301 0.705064 F\n0.591532 0.433699 0.794936 F\n0.581075 0.633979 0.579571 F\n0.071599 0.797309 0.410733 F\n0.571599 0.202691 0.089267 F\n",
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{
"id": "mp-1523210",
"created_at": "2022-09-04T14:48:26.248875Z",
"structure_string": "K1 La1 Fe1 W1 O6\n1.0\n-0.000000 -3.999249 -3.999249\n3.999249 -0.000000 -3.999249\n3.999249 -3.999249 0.000000\nK La Fe W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 W\n0.745296 0.254704 0.254704 O\n0.254704 0.745296 0.745296 O\n0.745296 0.254704 0.745296 O\n0.254704 0.745296 0.254704 O\n0.745296 0.745296 0.254704 O\n0.254704 0.254704 0.745296 O\n",
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"formula_full": "K1 La1 Fe1 W1 O6",
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{
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"structure_string": "Li8\n1.0\n-3.430450 3.430450 3.430450\n3.430450 -3.430450 3.430450\n3.430450 3.430450 -3.430450\nLi\n8\ndirect\n0.011942 0.500000 0.000000 Li\n0.000000 0.011942 0.500000 Li\n0.988058 0.988058 0.988058 Li\n0.000000 0.511942 0.500000 Li\n0.511942 0.500000 0.000000 Li\n0.488058 0.488058 0.488058 Li\n0.500000 0.000000 0.011942 Li\n0.500000 0.000000 0.511942 Li\n",
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{
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{
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{
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{
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},
{
"id": "mp-1236446",
"created_at": "2022-09-04T14:48:26.233900Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n3.078266 -0.296640 -4.766933\n-0.353835 4.764091 0.082560\n7.251406 -0.487592 4.137270\nLi Cu O F\n1 6 1 11\ndirect\n0.961260 0.210304 0.273139 Li\n0.008471 0.981322 0.972862 Cu\n0.509782 0.485175 0.008774 Cu\n0.356742 0.982937 0.319150 Cu\n0.712656 0.641969 0.365461 Cu\n0.181920 0.493571 0.659426 Cu\n0.672559 0.995482 0.683919 Cu\n0.523405 0.704366 0.207734 O\n0.269232 0.198883 0.090871 F\n0.032753 0.811638 0.265873 F\n0.818960 0.256357 0.080088 F\n0.185140 0.283523 0.443061 F\n0.655550 0.214337 0.393804 F\n0.403387 0.783606 0.575088 F\n0.860285 0.711225 0.569583 F\n0.482366 0.270697 0.792292 F\n0.200992 0.701053 0.873284 F\n0.966112 0.208481 0.744296 F\n0.723428 0.759516 0.900044 F\n",
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"elements": [
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"chemical_system": "Cu-F-Li-O",
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"density_atomic": 0.08480497422604008,
"volume": 224.04346175917934,
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"formula_full": "Li1 Cu6 O1 F11",
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{
"id": "mp-1223486",
"created_at": "2022-09-04T14:48:26.230625Z",
"structure_string": "La18 Al10 Se42\n1.0\n8.249482 -9.246006 0.000000\n8.249482 9.246006 0.000000\n-2.113426 0.000000 12.209669\nLa Al Se\n18 10 42\ndirect\n0.117877 0.883745 0.747984 La\n0.455041 0.219231 0.080143 La\n0.782703 0.550317 0.412020 La\n0.412020 0.782703 0.550317 La\n0.747984 0.117877 0.883745 La\n0.080143 0.455041 0.219231 La\n0.219231 0.080143 0.455041 La\n0.550317 0.412020 0.782703 La\n0.883745 0.747984 0.117877 La\n0.215105 0.448529 0.585054 La\n0.547805 0.783778 0.923082 La\n0.880832 0.113670 0.251131 La\n0.923082 0.547805 0.783778 La\n0.251131 0.880832 0.113670 La\n0.585054 0.215105 0.448529 La\n0.113670 0.251131 0.880832 La\n0.448529 0.585054 0.215105 La\n0.783778 0.923082 0.547805 La\n0.721778 0.388575 0.055316 Al\n0.055316 0.721778 0.388575 Al\n0.388575 0.055316 0.721778 Al\n0.888016 0.222416 0.555288 Al\n0.222416 0.555288 0.888016 Al\n0.555288 0.888016 0.222416 Al\n0.848426 0.848426 0.848426 Al\n0.161179 0.161179 0.161179 Al\n0.661219 0.661219 0.661219 Al\n0.348361 0.348361 0.348361 Al\n0.845206 0.515285 0.180355 Se\n0.180355 0.845206 0.515285 Se\n0.515285 0.180355 0.845206 Se\n0.679727 0.015596 0.345554 Se\n0.015596 0.345554 0.679727 Se\n0.345554 0.679727 0.015596 Se\n0.544148 0.448564 0.024594 Se\n0.877912 0.780787 0.361078 Se\n0.209060 0.112040 0.697403 Se\n0.697403 0.209060 0.112040 Se\n0.024594 0.544148 0.448564 Se\n0.361078 0.877912 0.780787 Se\n0.780787 0.361078 0.877912 Se\n0.112040 0.697403 0.209060 Se\n0.448564 0.024594 0.544148 Se\n0.968721 0.067723 0.481894 Se\n0.302019 0.398074 0.817573 Se\n0.635259 0.730136 0.154453 Se\n0.817573 0.302019 0.398074 Se\n0.154453 0.635259 0.730136 Se\n0.481894 0.968721 0.067723 Se\n0.730136 0.154453 0.635259 Se\n0.067723 0.481894 0.968721 Se\n0.398074 0.817573 0.302019 Se\n0.545084 0.393113 0.306899 Se\n0.879850 0.739129 0.655505 Se\n0.225943 0.079398 0.988952 Se\n0.988952 0.225943 0.079398 Se\n0.306899 0.545084 0.393113 Se\n0.655505 0.879850 0.739129 Se\n0.739129 0.655505 0.879850 Se\n0.079398 0.988952 0.225943 Se\n0.393113 0.306899 0.545084 Se\n0.136469 0.277487 0.360623 Se\n0.470125 0.616669 0.707389 Se\n0.784939 0.936988 0.023085 Se\n0.707389 0.470125 0.616669 Se\n0.023085 0.784939 0.936988 Se\n0.360623 0.136469 0.277487 Se\n0.936988 0.023085 0.784939 Se\n0.277487 0.360623 0.136469 Se\n0.616669 0.707389 0.470125 Se\n",
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"elements": [
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],
"chemical_system": "Al-La-Se",
"density": 5.426218367088463,
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"formula_full": "La18 Al10 Se42",
"formula_reduced": "La9Al5Se21",
"formula_anonymous": "A5B9C21",
"energy": -407.43066458,
"energy_per_atom": -5.820438065428571,
"energy_above_hull": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:39:31.256000Z",
"spacegroup": 146
}
]
}