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{
"id": "mp-759953",
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{
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"structure_string": "Dy1 B2 Rh2 C1\n1.0\n-1.906366 1.906366 5.131370\n1.906366 -1.906366 5.131370\n1.906366 1.906366 -5.131370\nDy B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.645523 0.645523 0.000000 B\n0.354477 0.354477 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
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"updated_at": "2021-11-28T01:34:43.513000Z",
"spacegroup": 139
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{
"id": "mp-559994",
"created_at": "2022-09-04T14:39:58.786423Z",
"structure_string": "La24 S16 Br4 N12\n1.0\n4.111800 0.000000 0.000000\n0.000000 11.704360 0.000000\n0.000000 0.000000 27.893189\nLa S Br N\n24 16 4 12\ndirect\n0.750000 0.100030 0.036059 La\n0.250000 0.246567 0.671534 La\n0.750000 0.755011 0.063857 La\n0.750000 0.600030 0.463941 La\n0.250000 0.375630 0.282908 La\n0.250000 0.441766 0.077745 La\n0.750000 0.558234 0.922255 La\n0.250000 0.439036 0.808345 La\n0.250000 0.244989 0.936143 La\n0.750000 0.255011 0.436143 La\n0.250000 0.746567 0.828466 La\n0.750000 0.058234 0.577745 La\n0.750000 0.753433 0.328466 La\n0.750000 0.124370 0.782908 La\n0.250000 0.941766 0.422255 La\n0.250000 0.875630 0.217092 La\n0.750000 0.060964 0.308345 La\n0.750000 0.624370 0.717092 La\n0.250000 0.939036 0.691655 La\n0.250000 0.899970 0.963941 La\n0.750000 0.253433 0.171534 La\n0.250000 0.744989 0.563857 La\n0.750000 0.560964 0.191655 La\n0.250000 0.399970 0.536059 La\n0.750000 0.810473 0.637005 S\n0.750000 0.792985 0.897500 S\n0.250000 0.635775 0.263894 S\n0.750000 0.864225 0.763894 S\n0.750000 0.854354 0.504986 S\n0.250000 0.689527 0.137005 S\n0.750000 0.310473 0.862995 S\n0.250000 0.145646 0.495014 S\n0.250000 0.135775 0.236106 S\n0.750000 0.292985 0.602500 S\n0.750000 0.354354 0.995014 S\n0.750000 0.364225 0.736106 S\n0.250000 0.207015 0.102500 S\n0.250000 0.645646 0.004986 S\n0.250000 0.189527 0.362995 S\n0.250000 0.707015 0.397500 S\n0.750000 0.462014 0.362332 Br\n0.750000 0.962014 0.137668 Br\n0.250000 0.537986 0.637668 Br\n0.250000 0.037986 0.862332 Br\n0.250000 0.598120 0.514021 N\n0.250000 0.098120 0.985979 N\n0.750000 0.401880 0.485979 N\n0.250000 0.613441 0.762569 N\n0.750000 0.437042 0.125663 N\n0.750000 0.386559 0.237431 N\n0.250000 0.113441 0.737431 N\n0.250000 0.062958 0.625663 N\n0.750000 0.886559 0.262569 N\n0.750000 0.937042 0.374337 N\n0.250000 0.562958 0.874337 N\n0.750000 0.901880 0.014021 N\n",
"nsites": 56,
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"elements": [
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"S",
"Br",
"N"
],
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"density_atomic": 0.041716724759219406,
"volume": 1342.3872636986916,
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"formula_full": "La24 S16 Br4 N12",
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"spacegroup": 62
},
{
"id": "mp-542728",
"created_at": "2022-09-04T14:39:58.833981Z",
"structure_string": "Co21 B6 Mo2\n1.0\n0.000000 5.226290 5.226290\n5.226290 0.000000 5.226290\n5.226290 5.226290 0.000000\nCo B Mo\n21 6 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.617995 0.617995 0.146014 Co\n0.617995 0.146014 0.617995 Co\n0.146014 0.617995 0.617995 Co\n0.617995 0.617995 0.617995 Co\n0.382005 0.382005 0.853986 Co\n0.382005 0.853986 0.382005 Co\n0.853986 0.382005 0.382005 Co\n0.382005 0.382005 0.382005 Co\n0.000000 0.000000 0.338576 Co\n0.661424 0.000000 0.338576 Co\n0.000000 0.661424 0.338576 Co\n0.661424 0.338576 0.000000 Co\n0.000000 0.338576 0.000000 Co\n0.000000 0.338576 0.661424 Co\n0.338576 0.661424 0.000000 Co\n0.338576 0.000000 0.661424 Co\n0.338576 0.000000 0.000000 Co\n0.000000 0.000000 0.661424 Co\n0.000000 0.661424 0.000000 Co\n0.661424 0.000000 0.000000 Co\n0.725381 0.725381 0.274619 B\n0.274619 0.725381 0.274619 B\n0.725381 0.274619 0.274619 B\n0.274619 0.274619 0.725381 B\n0.725381 0.274619 0.725381 B\n0.274619 0.725381 0.725381 B\n0.750000 0.750000 0.750000 Mo\n0.250000 0.250000 0.250000 Mo\n",
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"elements": [
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],
"chemical_system": "B-Co-Mo",
"density": 8.691383424805787,
"density_atomic": 0.10157515383979313,
"volume": 285.50289026132833,
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"formula_full": "Co21 B6 Mo2",
"formula_reduced": "Co21(B3Mo)2",
"formula_anonymous": "A2B6C21",
"energy": -217.20022615,
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},
{
"id": "mp-961708",
"created_at": "2022-09-04T14:39:58.642044Z",
"structure_string": "Nb1 In1 Pt1\n1.0\n0.000000 3.187078 3.187078\n3.187078 0.000000 3.187078\n3.187078 3.187078 0.000000\nNb In Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 Pt\n",
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"elements": [
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],
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"density": 10.330932440117511,
"density_atomic": 0.04633542829317841,
"volume": 64.7452739838312,
"volume_molar": 12.996838449179913,
"formula_full": "Nb1 In1 Pt1",
"formula_reduced": "NbInPt",
"formula_anonymous": "ABC",
"energy": -18.47761902,
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"updated_at": "2021-11-28T01:34:42.048000Z",
"spacegroup": 216
},
{
"id": "mp-1186856",
"created_at": "2022-09-04T14:39:58.844191Z",
"structure_string": "Pu3 Np1\n1.0\n-2.260818 2.260818 4.471573\n2.260818 -2.260818 4.471573\n2.260818 2.260818 -4.471573\nPu Np\n3 1\ndirect\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.000000 Np\n",
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"formula_full": "Pu3 Np1",
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"spacegroup": 139
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{
"id": "mp-1177747",
"created_at": "2022-09-04T14:39:58.849770Z",
"structure_string": "Li32 Mn13 Cr3 O48\n1.0\n-5.006190 0.000000 0.000000\n-0.003019 -8.694570 0.000000\n1.590674 2.852937 19.153429\nLi Mn Cr O\n32 13 3 48\ndirect\n0.992395 0.168273 0.249739 Li\n0.872711 0.374302 0.375164 Li\n0.751719 0.248361 0.000115 Li\n0.742123 0.920494 0.000018 Li\n0.990701 0.169225 0.750460 Li\n0.756535 0.580236 0.500047 Li\n0.877943 0.375500 0.874779 Li\n0.749173 0.251025 0.499790 Li\n0.743854 0.919240 0.500178 Li\n0.624913 0.124928 0.124942 Li\n0.756508 0.580759 0.999833 Li\n0.509272 0.330725 0.249444 Li\n0.627386 0.124295 0.624746 Li\n0.500011 0.999776 0.249892 Li\n0.489837 0.669050 0.249770 Li\n0.507764 0.333934 0.749963 Li\n0.374710 0.873868 0.374792 Li\n0.498412 0.998888 0.749779 Li\n0.250113 0.749917 0.000039 Li\n0.490639 0.667220 0.749303 Li\n0.241221 0.420005 0.000732 Li\n0.375990 0.875439 0.875273 Li\n0.255281 0.078999 0.499490 Li\n0.252555 0.750882 0.500235 Li\n0.124812 0.625183 0.125044 Li\n0.242006 0.420152 0.500383 Li\n0.009031 0.830523 0.250424 Li\n0.258325 0.080289 0.999735 Li\n0.125499 0.624301 0.625272 Li\n0.998736 0.501847 0.249787 Li\n0.008344 0.832084 0.750380 Li\n0.003123 0.499373 0.750240 Li\n0.872985 0.709830 0.374499 Mn\n0.875667 0.041467 0.374972 Mn\n0.873556 0.708569 0.875077 Mn\n0.876953 0.040362 0.875694 Mn\n0.625509 0.791469 0.124846 Mn\n0.624578 0.458526 0.124836 Mn\n0.624925 0.791495 0.625181 Mn\n0.626571 0.460190 0.625770 Mn\n0.376287 0.207184 0.375592 Mn\n0.373271 0.542471 0.874284 Mn\n0.124690 0.958370 0.124921 Mn\n0.125498 0.291335 0.124907 Mn\n0.122758 0.956933 0.624522 Mn\n0.370618 0.539328 0.375038 Cr\n0.379716 0.210248 0.874805 Cr\n0.131412 0.289453 0.625073 Cr\n0.964545 0.106418 0.069327 O\n0.928417 0.785267 0.069037 O\n0.928045 0.427345 0.068131 O\n0.961975 0.102022 0.568528 O\n0.821875 0.964550 0.180808 O\n0.822107 0.322733 0.181731 O\n0.928425 0.784033 0.569286 O\n0.927776 0.426543 0.568350 O\n0.785208 0.643455 0.180495 O\n0.712478 0.857578 0.319220 O\n0.820713 0.964963 0.680949 O\n0.821845 0.323453 0.681718 O\n0.677030 0.536521 0.319199 O\n0.678348 0.177664 0.318278 O\n0.787648 0.644633 0.680895 O\n0.714451 0.856526 0.819428 O\n0.463914 0.606284 0.069050 O\n0.572741 0.714263 0.431027 O\n0.571726 0.071423 0.431679 O\n0.677996 0.535166 0.819425 O\n0.674591 0.176034 0.818197 O\n0.427995 0.927450 0.068287 O\n0.428174 0.285198 0.069053 O\n0.537766 0.389833 0.431489 O\n0.464177 0.607070 0.569345 O\n0.571500 0.714527 0.930841 O\n0.577242 0.070255 0.932606 O\n0.322221 0.822557 0.181555 O\n0.321896 0.464574 0.180804 O\n0.427786 0.927828 0.568514 O\n0.424567 0.287172 0.569507 O\n0.531206 0.392349 0.930612 O\n0.285971 0.143630 0.180776 O\n0.217986 0.356937 0.319500 O\n0.322209 0.822247 0.681828 O\n0.327198 0.467983 0.681610 O\n0.173048 0.679749 0.317492 O\n0.177839 0.035029 0.319113 O\n0.281339 0.144015 0.680695 O\n0.211372 0.360153 0.818079 O\n0.076037 0.574796 0.431571 O\n0.071733 0.215004 0.430824 O\n0.177875 0.678809 0.818393 O\n0.177832 0.036329 0.819021 O\n0.036218 0.893918 0.430548 O\n0.071328 0.572261 0.931719 O\n0.071585 0.214246 0.930789 O\n0.037414 0.892883 0.930862 O\n",
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],
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"density_atomic": 0.11515141001064268,
"volume": 833.6849717352776,
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"formula_full": "Li32 Mn13 Cr3 O48",
"formula_reduced": "Li32Mn13Cr3O48",
"formula_anonymous": "A3B13C32D48",
"energy": -657.80374398,
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"spacegroup": 1
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{
"id": "mp-1228555",
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"structure_string": "Ba2 Ca1 Er3 Ni2 O10\n1.0\n1.873058 -2.899278 5.642507\n-1.873058 2.899278 5.642507\n-3.746144 -5.798574 0.000000\nBa Ca Er Ni O\n2 1 3 2 10\ndirect\n0.000826 0.999725 0.502500 Ba\n0.499725 0.500826 0.997500 Ba\n0.043377 0.543377 0.750000 Ca\n0.545436 0.045436 0.250000 Er\n0.456448 0.956448 0.750000 Er\n0.956068 0.456068 0.250000 Er\n0.997768 0.998417 0.999435 Ni\n0.498417 0.497768 0.500565 Ni\n0.722563 0.983814 0.888556 O\n0.242990 0.465611 0.369864 O\n0.756858 0.528932 0.612250 O\n0.267185 0.029402 0.121071 O\n0.028932 0.256858 0.887750 O\n0.529402 0.767185 0.378929 O\n0.483814 0.222563 0.611444 O\n0.965611 0.742990 0.130136 O\n0.253305 0.753305 0.750000 O\n0.751276 0.251276 0.250000 O\n",
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"formula_full": "Ba2 Ca1 Er3 Ni2 O10",
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{
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}