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{
"id": "mp-675745",
"created_at": "2022-09-04T14:43:08.888331Z",
"structure_string": "Cu2 Mo12 S16\n1.0\n6.472565 0.000000 0.000000\n-0.413151 6.474914 0.000000\n-1.056893 -0.984716 12.917641\nCu Mo S\n2 12 16\ndirect\n0.103423 0.934924 0.981571 Cu\n0.961271 0.103082 0.467745 Cu\n0.592721 0.787957 0.226316 Mo\n0.597107 0.785700 0.728751 Mo\n0.456307 0.594943 0.394239 Mo\n0.217802 0.541497 0.202606 Mo\n0.456681 0.596546 0.893463 Mo\n0.213642 0.548183 0.702771 Mo\n0.782499 0.457350 0.297134 Mo\n0.546378 0.404612 0.106730 Mo\n0.786120 0.453497 0.797753 Mo\n0.542791 0.404932 0.607344 Mo\n0.408372 0.211144 0.272464 Mo\n0.403348 0.216412 0.772370 Mo\n0.275225 0.861506 0.310353 S\n0.271245 0.869603 0.811515 S\n0.371895 0.726000 0.066729 S\n0.792223 0.800265 0.394747 S\n0.379136 0.726467 0.568558 S\n0.799983 0.789882 0.897830 S\n0.864456 0.622905 0.138335 S\n0.862889 0.620526 0.638507 S\n0.136967 0.372265 0.363611 S\n0.136806 0.381519 0.862118 S\n0.212823 0.200104 0.102129 S\n0.624077 0.271098 0.434695 S\n0.202083 0.213408 0.601005 S\n0.621874 0.275951 0.932114 S\n0.726160 0.136649 0.189493 S\n0.722797 0.133473 0.690356 S\n",
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"formula_full": "Cu2 Mo12 S16",
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"spacegroup": 1
},
{
"id": "mp-1216582",
"created_at": "2022-09-04T14:43:08.893480Z",
"structure_string": "U2 Al3 Si1\n1.0\n4.671566 -2.680563 0.000000\n4.671566 2.680563 0.000000\n3.133447 0.000000 4.380691\nU Al Si\n2 3 1\ndirect\n0.124806 0.124806 0.124806 U\n0.875194 0.875194 0.875194 U\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Si\n",
"nsites": 6,
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"elements": [
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"density": 8.855419040473846,
"density_atomic": 0.0546877589222856,
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"formula_full": "U2 Al3 Si1",
"formula_reduced": "U2Al3Si",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:05.997000Z",
"spacegroup": 166
},
{
"id": "mp-8613",
"created_at": "2022-09-04T14:43:09.057315Z",
"structure_string": "Mn2 P2 S6\n1.0\n-2.897837 -5.254358 0.898665\n-2.897849 5.254371 0.898703\n-0.186026 -0.000026 -7.343574\nMn P S\n2 2 6\ndirect\n0.667236 0.332728 0.000002 Mn\n0.332805 0.667201 0.000000 Mn\n0.948463 0.948475 0.843918 P\n0.051526 0.051538 0.156076 P\n0.250841 0.250842 0.771849 S\n0.749156 0.749174 0.228150 S\n0.599259 0.924979 0.771584 S\n0.924943 0.599270 0.771578 S\n0.075047 0.400752 0.228425 S\n0.400723 0.075042 0.228418 S\n",
"nsites": 10,
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"elements": [
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"P",
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],
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"density": 2.6833312665172486,
"density_atomic": 0.044367914809083135,
"volume": 225.3880995541573,
"volume_molar": 13.573188611440285,
"formula_full": "Mn2 P2 S6",
"formula_reduced": "MnPS3",
"formula_anonymous": "ABC3",
"energy": -61.04983687,
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"energy_uncorrected": -58.03183687,
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"updated_at": "2021-11-28T01:36:04.938000Z",
"spacegroup": 12
},
{
"id": "mp-777401",
"created_at": "2022-09-04T14:43:09.064696Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.660123 0.000000 0.000000\n0.360953 5.519898 0.000000\n0.412485 0.609660 7.625172\nMn O F\n6 8 4\ndirect\n0.474240 0.150759 0.824038 Mn\n0.500000 0.500000 0.500000 Mn\n0.525760 0.849241 0.175962 Mn\n0.000000 0.000000 0.500000 Mn\n0.983286 0.319856 0.163450 Mn\n0.016714 0.680144 0.836550 Mn\n0.806757 0.036411 0.272977 O\n0.692370 0.869864 0.934837 O\n0.691594 0.200283 0.603020 O\n0.698803 0.538284 0.268897 O\n0.308406 0.799717 0.396980 O\n0.307630 0.130136 0.065163 O\n0.301197 0.461716 0.731103 O\n0.193243 0.963589 0.727023 O\n0.801519 0.701027 0.597244 F\n0.800094 0.377930 0.921639 F\n0.198481 0.298973 0.402756 F\n0.199906 0.622070 0.078361 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.517526876055908,
"density_atomic": 0.09176866805390793,
"volume": 196.14537708476067,
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"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -140.46213729,
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"spacegroup": 2
},
{
"id": "mp-1177168",
"created_at": "2022-09-04T14:43:09.089573Z",
"structure_string": "Li40 Ni8 H8 O32\n1.0\n8.776872 0.000000 0.000000\n0.000000 9.033917 0.000000\n0.000000 0.000000 10.638516\nLi Ni H O\n40 8 8 32\ndirect\n0.972829 0.583685 0.199425 Li\n0.972829 0.916315 0.199425 Li\n0.073127 0.066208 0.427731 Li\n0.073127 0.433792 0.427731 Li\n0.071175 0.750000 0.436378 Li\n0.122495 0.250000 0.979052 Li\n0.111019 0.569550 0.990794 Li\n0.111019 0.930450 0.990794 Li\n0.204640 0.585601 0.632182 Li\n0.204640 0.914399 0.632182 Li\n0.295361 0.085601 0.132182 Li\n0.295361 0.414399 0.132182 Li\n0.388981 0.069550 0.490794 Li\n0.388981 0.430450 0.490794 Li\n0.377505 0.750000 0.479052 Li\n0.428825 0.250000 0.936378 Li\n0.426873 0.566208 0.927731 Li\n0.426873 0.933792 0.927731 Li\n0.527171 0.083685 0.699425 Li\n0.527171 0.416315 0.699425 Li\n0.472829 0.583685 0.300575 Li\n0.472829 0.916315 0.300575 Li\n0.573127 0.066208 0.072269 Li\n0.573127 0.433792 0.072269 Li\n0.571175 0.750000 0.063622 Li\n0.622495 0.250000 0.520948 Li\n0.611019 0.569550 0.509206 Li\n0.611019 0.930450 0.509206 Li\n0.704639 0.585601 0.867818 Li\n0.704639 0.914399 0.867818 Li\n0.795361 0.085601 0.367818 Li\n0.795361 0.414399 0.367818 Li\n0.888981 0.069550 0.009206 Li\n0.888981 0.430450 0.009206 Li\n0.877505 0.750000 0.020948 Li\n0.928825 0.250000 0.563622 Li\n0.926873 0.933792 0.572269 Li\n0.926873 0.566208 0.572269 Li\n0.027171 0.083685 0.800575 Li\n0.027171 0.416315 0.800575 Li\n0.012221 0.250000 0.210834 Ni\n0.211013 0.250000 0.633358 Ni\n0.288987 0.750000 0.133358 Ni\n0.487779 0.750000 0.710834 Ni\n0.512221 0.250000 0.289166 Ni\n0.711013 0.250000 0.866642 Ni\n0.788987 0.750000 0.366642 Ni\n0.987779 0.750000 0.789166 Ni\n0.206686 0.585911 0.312779 H\n0.206686 0.914089 0.312779 H\n0.293314 0.085911 0.812779 H\n0.293314 0.414089 0.812779 H\n0.706686 0.585911 0.187221 H\n0.706686 0.914089 0.187221 H\n0.793314 0.085911 0.687221 H\n0.793314 0.414089 0.687221 H\n0.053252 0.750000 0.622235 O\n0.075571 0.416287 0.120598 O\n0.075571 0.083713 0.120598 O\n0.079087 0.413182 0.616578 O\n0.079087 0.086818 0.616578 O\n0.080068 0.750000 0.105323 O\n0.241997 0.073308 0.893923 O\n0.241997 0.426692 0.893923 O\n0.258003 0.573308 0.393923 O\n0.258003 0.926692 0.393923 O\n0.419932 0.250000 0.605323 O\n0.420913 0.586818 0.116578 O\n0.420913 0.913182 0.116578 O\n0.424429 0.583713 0.620598 O\n0.424429 0.916287 0.620598 O\n0.446748 0.250000 0.122235 O\n0.553252 0.750000 0.877765 O\n0.575571 0.083713 0.379402 O\n0.575571 0.416287 0.379402 O\n0.579087 0.086818 0.883422 O\n0.579087 0.413182 0.883422 O\n0.580068 0.750000 0.394677 O\n0.741997 0.073308 0.606077 O\n0.741997 0.426692 0.606077 O\n0.758003 0.573308 0.106077 O\n0.758003 0.926692 0.106077 O\n0.919932 0.250000 0.894677 O\n0.920913 0.913182 0.383422 O\n0.920913 0.586818 0.383422 O\n0.924429 0.916287 0.879402 O\n0.924429 0.583713 0.879402 O\n0.946748 0.250000 0.377765 O\n",
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"elements": [
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"H",
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],
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"density": 2.4946415534853115,
"density_atomic": 0.10432436746603523,
"volume": 843.5229672362985,
"volume_molar": 5.77251595794302,
"formula_full": "Li40 Ni8 H8 O32",
"formula_reduced": "Li5NiHO4",
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"energy": -461.7860988700001,
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"spacegroup": 62
},
{
"id": "mp-613052",
"created_at": "2022-09-04T14:43:09.220480Z",
"structure_string": "Eu2 P1 Br1\n1.0\n7.383909 -2.158032 0.000000\n7.383909 2.158032 0.000000\n6.753200 0.000000 3.684224\nEu P Br\n2 1 1\ndirect\n0.763259 0.763259 0.763259 Eu\n0.236741 0.236741 0.236741 Eu\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 Br\n",
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"spacegroup": 166
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{
"id": "mp-729848",
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"structure_string": "Mo6 P2 W18 N6 O80\n1.0\n13.157063 0.000000 0.000000\n0.000000 14.086423 0.000000\n0.000000 0.000000 14.635140\nMo P W N O\n6 2 18 6 80\ndirect\n0.797397 0.864857 0.781982 Mo\n0.797397 0.135143 0.781982 Mo\n0.202603 0.635143 0.281982 Mo\n0.202603 0.364857 0.281982 Mo\n0.923020 0.000000 0.978566 Mo\n0.076980 0.500000 0.478566 Mo\n0.645731 0.000000 0.946548 P\n0.354269 0.500000 0.446548 P\n0.531499 0.864585 0.760258 W\n0.531499 0.135415 0.760258 W\n0.468501 0.635415 0.260258 W\n0.468501 0.364585 0.260258 W\n0.646557 0.741979 0.940920 W\n0.646557 0.258021 0.940920 W\n0.353443 0.758021 0.440920 W\n0.353443 0.241979 0.440920 W\n0.770260 0.877724 0.135860 W\n0.770260 0.122276 0.135860 W\n0.229740 0.622276 0.635860 W\n0.229740 0.377724 0.635860 W\n0.406461 0.874643 0.988569 W\n0.406461 0.125357 0.988569 W\n0.593539 0.625357 0.488569 W\n0.593539 0.374643 0.488569 W\n0.522222 0.000000 0.167888 W\n0.477778 0.500000 0.667888 W\n0.179605 0.000000 0.682409 N\n0.820395 0.500000 0.182409 N\n0.157428 0.000000 0.233068 N\n0.842572 0.500000 0.733068 N\n0.654690 0.000000 0.472997 N\n0.345310 0.500000 0.972997 N\n0.650667 0.909926 0.886227 O\n0.650667 0.090074 0.886227 O\n0.349333 0.590074 0.386227 O\n0.349333 0.409926 0.386227 O\n0.543582 0.000000 0.999327 O\n0.456418 0.500000 0.499327 O\n0.734988 0.000000 0.015231 O\n0.265012 0.500000 0.515231 O\n0.882264 0.820408 0.705810 O\n0.882264 0.179592 0.705810 O\n0.117736 0.679592 0.205810 O\n0.117736 0.320408 0.205810 O\n0.052148 0.000000 0.975224 O\n0.947852 0.500000 0.475224 O\n0.461228 0.822408 0.669373 O\n0.461228 0.177592 0.669373 O\n0.538772 0.677592 0.169373 O\n0.538772 0.322408 0.169373 O\n0.647960 0.622260 0.964591 O\n0.647960 0.377740 0.964591 O\n0.352040 0.877740 0.464591 O\n0.352040 0.122260 0.464591 O\n0.301409 0.801698 0.995550 O\n0.301409 0.198302 0.995550 O\n0.698591 0.698302 0.495550 O\n0.698591 0.301698 0.495550 O\n0.486445 0.000000 0.281254 O\n0.513555 0.500000 0.781254 O\n0.807545 0.799402 0.219961 O\n0.807545 0.200598 0.219961 O\n0.192455 0.700598 0.719961 O\n0.192455 0.299402 0.719961 O\n0.670214 0.854239 0.714036 O\n0.670214 0.145761 0.714036 O\n0.329786 0.645761 0.214036 O\n0.329786 0.354239 0.214036 O\n0.761762 0.755884 0.855536 O\n0.761762 0.244116 0.855536 O\n0.238238 0.744116 0.355536 O\n0.238238 0.255884 0.355536 O\n0.568149 0.746769 0.825267 O\n0.568149 0.253231 0.825267 O\n0.431851 0.753231 0.325267 O\n0.431851 0.246769 0.325267 O\n0.430516 0.904627 0.116311 O\n0.430516 0.095373 0.116311 O\n0.569484 0.595373 0.616311 O\n0.569484 0.404627 0.616311 O\n0.345168 0.000000 0.974134 O\n0.654832 0.500000 0.474134 O\n0.896296 0.902141 0.066820 O\n0.896296 0.097859 0.066820 O\n0.103704 0.597859 0.566820 O\n0.103704 0.402141 0.566820 O\n0.799754 0.000000 0.192948 O\n0.200246 0.500000 0.692948 O\n0.883850 0.909761 0.881044 O\n0.883850 0.090239 0.881044 O\n0.116150 0.590239 0.381044 O\n0.116150 0.409761 0.381044 O\n0.791563 0.000000 0.752297 O\n0.208437 0.500000 0.252297 O\n0.724801 0.793363 0.039742 O\n0.724801 0.206637 0.039742 O\n0.275199 0.706637 0.539742 O\n0.275199 0.293363 0.539742 O\n0.528347 0.000000 0.740726 O\n0.471653 0.500000 0.240726 O\n0.432539 0.877440 0.857023 O\n0.432539 0.122560 0.857023 O\n0.567461 0.622560 0.357023 O\n0.567461 0.377440 0.357023 O\n0.520541 0.785951 0.994164 O\n0.520541 0.214049 0.994164 O\n0.479459 0.714049 0.494164 O\n0.479459 0.285951 0.494164 O\n0.629983 0.905181 0.165399 O\n0.629983 0.094819 0.165399 O\n0.370017 0.594819 0.665399 O\n0.370017 0.405181 0.665399 O\n",
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"formula_full": "Mo6 P2 W18 N6 O80",
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"energy": -934.77676558,
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{
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