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{
"id": "mp-759953",
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"spacegroup": 12
},
{
"id": "mp-1021295",
"created_at": "2022-09-04T14:39:58.624402Z",
"structure_string": "K2 Mg12 Bi2\n1.0\n5.337800 0.000000 0.000000\n0.000000 6.655034 0.000000\n0.000000 0.000000 12.151865\nK Mg Bi\n2 12 2\ndirect\n0.500000 0.500000 0.668283 K\n0.500000 0.000000 0.168283 K\n0.500000 0.746573 0.916772 Mg\n0.500000 0.253427 0.916772 Mg\n0.000000 0.245124 0.576801 Mg\n0.000000 0.754876 0.576801 Mg\n0.000000 0.500000 0.841783 Mg\n0.000000 0.000000 0.839112 Mg\n0.500000 0.246573 0.416772 Mg\n0.500000 0.753427 0.416772 Mg\n0.000000 0.745124 0.076801 Mg\n0.000000 0.254876 0.076801 Mg\n0.000000 0.000000 0.341783 Mg\n0.000000 0.500000 0.339112 Mg\n0.500000 0.000000 0.663671 Bi\n0.500000 0.500000 0.163671 Bi\n",
"nsites": 16,
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"elements": [
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"Mg",
"Bi"
],
"chemical_system": "Bi-K-Mg",
"density": 3.030533952358638,
"density_atomic": 0.03706503978281215,
"volume": 431.6736227386849,
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"formula_full": "K2 Mg12 Bi2",
"formula_reduced": "KMg6Bi",
"formula_anonymous": "ABC6",
"energy": -27.93974753,
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"spacegroup": 38
},
{
"id": "mp-1227236",
"created_at": "2022-09-04T14:39:58.636663Z",
"structure_string": "Ca1 Cd3 O4\n1.0\n3.396222 0.000000 0.000000\n0.000000 3.396222 0.000000\n0.000000 0.000000 9.545326\nCa Cd O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.747029 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.252971 Cd\n0.000000 0.000000 0.250522 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.749478 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"Cd",
"O"
],
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"density": 6.655927474855181,
"density_atomic": 0.07266195520464558,
"volume": 110.09888156007845,
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"formula_full": "Ca1 Cd3 O4",
"formula_reduced": "CaCd3O4",
"formula_anonymous": "AB3C4",
"energy": -39.4459217,
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"spacegroup": 123
},
{
"id": "mp-1186393",
"created_at": "2022-09-04T14:39:58.494482Z",
"structure_string": "Np1 Sc3\n1.0\n-2.252436 2.252436 4.781832\n2.252436 -2.252436 4.781832\n2.252436 2.252436 -4.781832\nNp Sc\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Sc\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n",
"nsites": 4,
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"elements": [
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"density": 6.36324100154623,
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"volume": 97.04188527293655,
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"formula_full": "Np1 Sc3",
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"energy": -30.59443514,
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"spacegroup": 139
},
{
"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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"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",
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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",
"nsites": 4,
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"elements": [
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"density": 17.600351996589612,
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"volume": 91.42216904793636,
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"formula_full": "Pu3 Np1",
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"updated_at": "2021-11-28T01:34:53.909000Z",
"spacegroup": 139
},
{
"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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"volume": 833.6849717352776,
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"formula_full": "Li32 Mn13 Cr3 O48",
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"energy": -657.80374398,
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{
"id": "mp-1228555",
"created_at": "2022-09-04T14:39:58.853194Z",
"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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"density": 7.409982696245586,
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"volume": 245.1350862635076,
"volume_molar": 8.20132219274214,
"formula_full": "Ba2 Ca1 Er3 Ni2 O10",
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{
"id": "mp-1047835",
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"structure_string": "Ba4 Y2 V6 O16\n1.0\n-3.969166 3.987346 -0.000062\n-3.996646 -4.014961 0.000101\n-3.982969 -0.014044 12.035720\nBa Y V O\n4 2 6 16\ndirect\n0.418819 0.918848 0.162330 Ba\n0.918852 0.418875 0.162288 Ba\n0.081343 0.581309 0.837329 Ba\n0.581342 0.081335 0.837282 Ba\n0.250008 0.749984 0.500022 Y\n0.749967 0.249985 0.500051 Y\n0.500051 0.500062 0.999879 V\n0.000068 0.000061 0.999873 V\n0.829536 0.829506 0.340992 V\n0.329627 0.329631 0.340762 V\n0.670384 0.670351 0.659262 V\n0.170458 0.170465 0.659069 V\n0.250073 0.249926 0.999917 O\n0.750001 0.750140 0.999920 O\n0.250031 0.750188 0.999901 O\n0.750051 0.249923 0.999902 O\n0.408037 0.408011 0.183962 O\n0.907995 0.907995 0.184004 O\n0.591935 0.591953 0.816095 O\n0.091990 0.092003 0.815987 O\n0.558296 0.058434 0.383249 O\n0.058505 0.558321 0.383248 O\n0.058064 0.057990 0.383980 O\n0.558019 0.558075 0.383977 O\n0.941518 0.441327 0.617074 O\n0.441364 0.941623 0.617074 O\n0.442050 0.442010 0.616291 O\n0.941618 0.941668 0.616286 O\n",
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"formula_full": "Ba4 Y2 V6 O16",
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{
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},
{
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{
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}