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{
"id": "mp-1191105",
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"structure_string": "Re1 Ru2 N10 Cl10\n1.0\n3.991952 6.247857 0.000000\n-3.991952 6.247857 0.000000\n0.000000 2.824132 12.803947\nRe Ru N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Re\n0.407946 0.407946 0.821846 Ru\n0.592054 0.592054 0.178154 Ru\n0.186660 0.327100 0.711901 N\n0.327100 0.186660 0.711901 N\n0.813340 0.672900 0.288099 N\n0.672900 0.813340 0.288099 N\n0.191738 0.538881 0.896551 N\n0.538881 0.191738 0.896551 N\n0.808262 0.461119 0.103449 N\n0.461119 0.808262 0.103449 N\n0.556781 0.556781 0.783053 N\n0.443219 0.443219 0.216947 N\n0.188625 0.188625 0.477873 Cl\n0.811375 0.811375 0.522127 Cl\n0.978448 0.978448 0.681164 Cl\n0.021552 0.021552 0.318836 Cl\n0.291975 0.708025 0.500000 Cl\n0.708025 0.291975 0.500000 Cl\n0.079408 0.079408 0.966383 Cl\n0.920592 0.920592 0.033617 Cl\n0.672785 0.672785 0.815966 Cl\n0.327215 0.327215 0.184034 Cl\n",
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{
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"structure_string": "U1 Al3 Pd2\n1.0\n2.692115 -4.662881 0.000000\n2.692115 4.662881 0.000000\n0.000000 0.000000 4.239652\nU Al Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
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"spacegroup": 191
},
{
"id": "mp-1080603",
"created_at": "2022-09-04T14:39:08.015748Z",
"structure_string": "Fe7 Co1\n1.0\n-2.860572 2.860572 2.860572\n2.860572 -2.860572 2.860572\n2.860572 2.860572 -2.860572\nFe Co\n7 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Fe7 Co1",
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"spacegroup": 229
},
{
"id": "mp-574430",
"created_at": "2022-09-04T14:39:12.175115Z",
"structure_string": "Ba2 U2 I12\n1.0\n7.292690 4.179437 0.000000\n-7.292690 4.179437 0.000000\n0.000000 3.000497 15.058469\nBa U I\n2 2 12\ndirect\n0.169494 0.334346 0.996670 Ba\n0.334346 0.169494 0.496670 Ba\n0.666665 0.840450 0.498991 U\n0.840450 0.666665 0.998991 U\n0.592945 0.715402 0.882364 I\n0.715402 0.592945 0.382364 I\n0.888519 0.428181 0.875217 I\n0.611000 0.076210 0.621357 I\n0.428181 0.888519 0.375217 I\n0.000508 0.189579 0.387058 I\n0.189579 0.000508 0.887058 I\n0.915294 0.799549 0.617688 I\n0.076210 0.611000 0.121357 I\n0.500631 0.331226 0.115255 I\n0.331226 0.500631 0.615255 I\n0.799549 0.915294 0.117688 I\n",
"nsites": 16,
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"density": 4.112824798106604,
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"volume": 917.9443453415354,
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"formula_full": "Ba2 U2 I12",
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"energy": -68.54897492,
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"updated_at": "2021-11-28T01:34:36.413000Z",
"spacegroup": 9
},
{
"id": "mp-1103904",
"created_at": "2022-09-04T14:39:08.709726Z",
"structure_string": "Sm1 Mn8 Ni4\n1.0\n0.000000 0.000000 4.835935\n-4.229795 4.229795 2.417967\n-4.229795 -4.229795 2.417967\nSm Mn Ni\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.761264 0.238736 Mn\n0.500000 0.238736 0.761264 Mn\n0.738736 0.761264 0.761264 Mn\n0.261264 0.238736 0.238736 Mn\n0.000000 0.349190 0.650810 Ni\n0.000000 0.650810 0.349190 Ni\n0.650810 0.349190 0.349190 Ni\n0.349190 0.650810 0.650810 Ni\n",
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"elements": [
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],
"chemical_system": "Mn-Ni-Sm",
"density": 7.91340385959305,
"density_atomic": 0.07512669139626438,
"volume": 173.04102920531938,
"volume_molar": 8.015980270228495,
"formula_full": "Sm1 Mn8 Ni4",
"formula_reduced": "Sm(Mn2Ni)4",
"formula_anonymous": "AB4C8",
"energy": -101.33334647,
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"updated_at": "2021-11-28T01:34:27.154000Z",
"spacegroup": 139
},
{
"id": "mp-1290528",
"created_at": "2022-09-04T14:39:22.730118Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n3.057610 2.991865 4.207222\n-6.074253 6.087775 0.085094\n-2.949145 -2.996193 4.280320\nLi Ti Fe O\n8 4 4 16\ndirect\n0.249534 0.248041 0.746171 Li\n0.750153 0.748075 0.245992 Li\n0.250319 0.247903 0.247803 Li\n0.749815 0.747874 0.747587 Li\n0.504033 0.488833 0.992822 Li\n0.994892 0.003276 0.500371 Li\n0.495900 0.988463 0.494089 Li\n0.005155 0.503504 0.998460 Li\n0.476432 0.504156 0.492656 Ti\n0.023625 0.992214 0.000516 Ti\n0.523455 0.004189 0.993143 Ti\n0.976258 0.492260 0.499163 Ti\n0.250076 0.747891 0.246212 Fe\n0.750262 0.248017 0.246260 Fe\n0.749736 0.247979 0.746328 Fe\n0.249967 0.747876 0.746367 Fe\n0.490221 0.226017 0.996209 O\n0.016899 0.725860 0.496518 O\n0.509629 0.726041 0.495789 O\n0.983074 0.225844 0.996382 O\n0.516792 0.271197 0.496045 O\n0.990451 0.770832 0.996851 O\n0.483343 0.771055 0.996203 O\n0.009388 0.270901 0.496632 O\n0.242345 0.002497 0.767578 O\n0.757460 0.502568 0.266736 O\n0.242098 0.002452 0.229312 O\n0.757879 0.502522 0.728607 O\n0.741872 0.993787 0.763872 O\n0.257835 0.493723 0.263487 O\n0.742376 0.993850 0.225898 O\n0.257646 0.493910 0.725569 O\n",
"nsites": 32,
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"O"
],
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"density": 3.895918266509881,
"density_atomic": 0.10336058803814971,
"volume": 309.59576186030415,
"volume_molar": 5.826341426944347,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -242.08402687,
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"updated_at": "2021-11-28T01:34:27.263000Z",
"spacegroup": 62
},
{
"id": "mp-1220060",
"created_at": "2022-09-04T14:39:08.676448Z",
"structure_string": "Pr3 Tm3 Mn23\n1.0\n-6.112481 0.000000 -6.112481\n6.112481 -6.112481 0.000000\n-6.116862 -6.116862 0.004380\nPr Tm Mn\n3 3 23\ndirect\n0.587022 0.293511 0.704925 Pr\n0.001564 0.708053 0.704925 Pr\n0.001564 0.293511 0.704925 Pr\n0.427015 0.713508 0.283340 Tm\n0.003153 0.289645 0.283340 Tm\n0.003153 0.713508 0.283340 Tm\n0.637540 0.318770 0.043689 Mn\n0.358161 0.321826 0.320013 Mn\n0.358161 0.036335 0.320013 Mn\n0.643652 0.321826 0.320013 Mn\n0.357318 0.678659 0.964023 Mn\n0.641635 0.680443 0.677923 Mn\n0.641635 0.961192 0.677923 Mn\n0.360885 0.680443 0.677923 Mn\n0.994774 0.997387 0.007840 Mn\n0.236561 0.118281 0.645158 Mn\n0.764193 0.117027 0.118780 Mn\n0.764193 0.647167 0.118780 Mn\n0.234053 0.117027 0.118780 Mn\n0.765196 0.882598 0.352205 Mn\n0.236540 0.880001 0.883459 Mn\n0.236540 0.356539 0.883459 Mn\n0.760002 0.880001 0.883459 Mn\n0.999896 0.999948 0.496293 Mn\n0.503759 0.503811 0.496293 Mn\n0.503759 0.999948 0.496293 Mn\n0.997832 0.498916 0.010962 Mn\n0.490122 0.991206 0.010962 Mn\n0.490122 0.498916 0.010962 Mn\n",
"nsites": 29,
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"formula_full": "Pr3 Tm3 Mn23",
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{
"id": "mp-4805",
"created_at": "2022-09-04T14:39:08.016723Z",
"structure_string": "Gd2 S1 O2\n1.0\n1.934352 -3.350396 0.000000\n1.934352 3.350396 0.000000\n0.000000 0.000000 6.695023\nGd S O\n2 1 2\ndirect\n0.333333 0.666667 0.718643 Gd\n0.666667 0.333333 0.281357 Gd\n0.000000 0.000000 0.000000 S\n0.666667 0.333333 0.630227 O\n0.333333 0.666667 0.369773 O\n",
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],
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"formula_full": "Gd2 S1 O2",
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"energy": -59.840525330000006,
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"updated_at": "2021-11-28T01:34:37.146000Z",
"spacegroup": 164
},
{
"id": "mp-20974",
"created_at": "2022-09-04T14:39:08.686376Z",
"structure_string": "V4 O8\n1.0\n3.036143 0.000000 0.000000\n0.000000 4.813562 0.000000\n0.000000 0.000000 9.127743\nV O\n4 8\ndirect\n0.250000 0.425342 0.635849 V\n0.250000 0.074658 0.135849 V\n0.750000 0.574658 0.364151 V\n0.750000 0.925342 0.864151 V\n0.750000 0.289811 0.516512 O\n0.250000 0.789811 0.983488 O\n0.750000 0.210189 0.016512 O\n0.250000 0.710189 0.483488 O\n0.750000 0.878639 0.238064 O\n0.750000 0.621361 0.738064 O\n0.250000 0.121361 0.761936 O\n0.250000 0.378639 0.261936 O\n",
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"elements": [
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"volume": 133.398883983148,
"volume_molar": 6.6945571381118905,
"formula_full": "V4 O8",
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"updated_at": "2021-11-28T01:34:32.504000Z",
"spacegroup": 62
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{
"id": "mp-1198160",
"created_at": "2022-09-04T14:39:22.743584Z",
"structure_string": "Rb8 Li4 Fe4 Mo12 O48\n1.0\n5.950894 0.000000 0.000000\n0.000000 8.682382 0.000000\n0.000000 0.000000 25.016200\nRb Li Fe Mo O\n8 4 4 12 48\ndirect\n0.750000 0.876058 0.210448 Rb\n0.750000 0.623942 0.710448 Rb\n0.250000 0.123942 0.789552 Rb\n0.250000 0.376058 0.289552 Rb\n0.750000 0.451374 0.918849 Rb\n0.750000 0.048626 0.418849 Rb\n0.250000 0.548626 0.081151 Rb\n0.250000 0.951374 0.581151 Rb\n0.250000 0.686009 0.207758 Li\n0.250000 0.813991 0.707758 Li\n0.750000 0.313991 0.792242 Li\n0.750000 0.186009 0.292242 Li\n0.750000 0.198524 0.058825 Fe\n0.750000 0.301476 0.558825 Fe\n0.250000 0.801476 0.941175 Fe\n0.250000 0.698524 0.441175 Fe\n0.250000 0.201325 0.979929 Mo\n0.250000 0.298675 0.479929 Mo\n0.750000 0.798675 0.020071 Mo\n0.750000 0.701325 0.520071 Mo\n0.750000 0.438654 0.177763 Mo\n0.750000 0.061346 0.677763 Mo\n0.250000 0.561346 0.822237 Mo\n0.250000 0.938654 0.322237 Mo\n0.250000 0.061917 0.139112 Mo\n0.250000 0.438083 0.639112 Mo\n0.750000 0.938083 0.860888 Mo\n0.750000 0.561917 0.360888 Mo\n0.250000 0.248096 0.911905 O\n0.250000 0.251904 0.411905 O\n0.750000 0.751904 0.088095 O\n0.750000 0.748096 0.588095 O\n0.250000 0.996272 0.987840 O\n0.250000 0.503728 0.487840 O\n0.750000 0.003728 0.012160 O\n0.750000 0.496272 0.512160 O\n0.997506 0.287721 0.009706 O\n0.502494 0.212279 0.509706 O\n0.497506 0.712279 0.990294 O\n0.002494 0.787721 0.490294 O\n0.002494 0.712279 0.990294 O\n0.497506 0.787721 0.490294 O\n0.502494 0.287721 0.009706 O\n0.997506 0.212279 0.509706 O\n0.750000 0.275962 0.220829 O\n0.750000 0.224038 0.720829 O\n0.250000 0.724038 0.779171 O\n0.250000 0.775962 0.279171 O\n0.506507 0.553185 0.191355 O\n0.993493 0.946815 0.691355 O\n0.006507 0.446815 0.808645 O\n0.493493 0.053185 0.308645 O\n0.493493 0.446815 0.808645 O\n0.006507 0.053185 0.308645 O\n0.993493 0.553185 0.191355 O\n0.506507 0.946815 0.691355 O\n0.750000 0.382249 0.106708 O\n0.750000 0.117751 0.606708 O\n0.250000 0.617751 0.893292 O\n0.250000 0.882249 0.393292 O\n0.250000 0.180088 0.195773 O\n0.250000 0.319912 0.695773 O\n0.750000 0.819912 0.804227 O\n0.750000 0.680088 0.304227 O\n0.250000 0.865326 0.161113 O\n0.250000 0.634674 0.661113 O\n0.750000 0.134674 0.838887 O\n0.750000 0.365326 0.338887 O\n0.504638 0.101998 0.101648 O\n0.995362 0.398002 0.601648 O\n0.004638 0.898002 0.898352 O\n0.495362 0.601998 0.398352 O\n0.495362 0.898002 0.898352 O\n0.004638 0.601998 0.398352 O\n0.995362 0.101998 0.101648 O\n0.504638 0.398002 0.601648 O\n",
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{
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{
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"structure_string": "Li4 Ti6 Co2 O16\n1.0\n5.942846 -0.000539 -0.001336\n-2.971941 5.147763 0.000217\n-0.001976 -0.000667 9.762466\nLi Ti Co O\n4 6 2 16\ndirect\n0.333448 0.666657 0.889597 Li\n0.000108 0.999977 0.998608 Li\n0.999604 0.999916 0.499104 Li\n0.666660 0.333293 0.390106 Li\n0.169420 0.831823 0.215652 Ti\n0.169407 0.337798 0.215584 Ti\n0.662545 0.831193 0.214775 Ti\n0.337600 0.168958 0.714897 Ti\n0.831119 0.662935 0.715481 Ti\n0.830962 0.168509 0.715761 Ti\n0.329791 0.664383 0.492201 Co\n0.667082 0.333010 0.995068 Co\n0.158482 0.842181 0.607091 O\n0.035680 0.517903 0.328536 O\n0.333007 0.666622 0.104738 O\n0.999986 0.000154 0.314929 O\n0.000208 0.000228 0.815175 O\n0.158656 0.316583 0.606965 O\n0.482260 0.964709 0.328460 O\n0.482410 0.517850 0.328422 O\n0.316294 0.158188 0.106861 O\n0.683821 0.842030 0.606975 O\n0.517837 0.482589 0.828257 O\n0.517837 0.035047 0.828318 O\n0.666809 0.333463 0.604442 O\n0.841627 0.683614 0.106859 O\n0.965467 0.482700 0.828196 O\n0.841872 0.157991 0.106777 O\n",
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],
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"formula_full": "Li4 Ti6 Co2 O16",
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]
}