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{
"id": "mp-740752",
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"structure_string": "Ba4 Re8 H32 O48\n1.0\n12.651773 0.000000 0.000000\n0.000000 7.498714 0.000000\n0.000000 7.166761 12.486694\nBa Re H O\n4 8 32 48\ndirect\n0.750186 0.178418 0.069642 Ba\n0.749814 0.178418 0.569642 Ba\n0.249814 0.821582 0.930358 Ba\n0.250186 0.821582 0.430358 Ba\n0.885894 0.836429 0.408063 Re\n0.614106 0.836429 0.908063 Re\n0.114106 0.163571 0.591937 Re\n0.385894 0.163571 0.091937 Re\n0.572519 0.713674 0.537638 Re\n0.927481 0.713674 0.037638 Re\n0.427481 0.286326 0.462362 Re\n0.072519 0.286326 0.962362 Re\n0.593623 0.311073 0.218344 H\n0.906377 0.311073 0.718344 H\n0.406377 0.688927 0.781656 H\n0.093623 0.688927 0.281656 H\n0.645978 0.104113 0.301895 H\n0.854022 0.104113 0.801895 H\n0.354022 0.895887 0.698105 H\n0.145978 0.895887 0.198105 H\n0.613231 0.806836 0.285465 H\n0.886769 0.806836 0.785465 H\n0.386769 0.193164 0.714535 H\n0.113231 0.193164 0.214535 H\n0.698321 0.691592 0.257767 H\n0.801679 0.691592 0.757767 H\n0.301679 0.308408 0.742233 H\n0.198321 0.308408 0.242233 H\n0.775700 0.363353 0.800610 H\n0.724300 0.363353 0.300610 H\n0.224300 0.636647 0.199390 H\n0.275700 0.636647 0.699390 H\n0.665462 0.440179 0.813581 H\n0.834538 0.440179 0.313581 H\n0.334538 0.559821 0.186419 H\n0.165462 0.559821 0.686419 H\n0.508231 0.390027 0.896458 H\n0.991769 0.390027 0.396458 H\n0.491769 0.609973 0.103542 H\n0.008231 0.609973 0.603542 H\n0.457445 0.363177 0.805527 H\n0.042555 0.363177 0.305527 H\n0.542555 0.636823 0.194473 H\n0.957445 0.636823 0.694473 H\n0.861723 0.951053 0.270390 O\n0.638277 0.951053 0.770390 O\n0.138277 0.048947 0.729610 O\n0.361723 0.048947 0.229610 O\n0.812544 0.609097 0.476677 O\n0.687456 0.609097 0.976677 O\n0.187456 0.390903 0.523323 O\n0.312544 0.390903 0.023323 O\n0.020766 0.774658 0.437666 O\n0.479234 0.774658 0.937666 O\n0.979234 0.225342 0.562334 O\n0.520766 0.225342 0.062334 O\n0.847365 0.003488 0.454211 O\n0.652635 0.003488 0.954211 O\n0.152635 0.996512 0.545789 O\n0.347365 0.996512 0.045789 O\n0.597833 0.449891 0.590026 O\n0.902167 0.449891 0.090026 O\n0.402167 0.550109 0.409974 O\n0.097833 0.550109 0.909974 O\n0.650318 0.808774 0.603383 O\n0.849682 0.808774 0.103383 O\n0.349682 0.191226 0.396617 O\n0.150318 0.191226 0.896617 O\n0.438462 0.750646 0.555058 O\n0.061538 0.750646 0.055058 O\n0.561538 0.249354 0.444942 O\n0.938462 0.249354 0.944942 O\n0.602024 0.848548 0.399986 O\n0.897976 0.848548 0.899986 O\n0.397976 0.151452 0.600014 O\n0.102024 0.151452 0.100014 O\n0.661821 0.236682 0.236980 O\n0.838179 0.236682 0.736980 O\n0.338179 0.763318 0.763020 O\n0.161821 0.763318 0.263020 O\n0.641278 0.796127 0.224392 O\n0.858722 0.796127 0.724392 O\n0.358722 0.203873 0.775608 O\n0.141278 0.203873 0.275608 O\n0.739647 0.432874 0.835458 O\n0.760353 0.432874 0.335458 O\n0.260353 0.567126 0.164542 O\n0.239647 0.567126 0.664542 O\n0.503175 0.457001 0.818239 O\n0.996825 0.457001 0.318239 O\n0.496825 0.542999 0.181761 O\n0.003175 0.542999 0.681761 O\n",
"nsites": 92,
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"elements": [
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"Re",
"H",
"O"
],
"chemical_system": "Ba-H-O-Re",
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"density_atomic": 0.0776608567305892,
"volume": 1184.637974303506,
"volume_molar": 7.754409381409757,
"formula_full": "Ba4 Re8 H32 O48",
"formula_reduced": "BaRe2(H2O3)4",
"formula_anonymous": "AB2C8D12",
"energy": -624.70457936,
"energy_per_atom": -6.790267166956522,
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"band_gap": 3.9972,
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"updated_at": "2021-11-28T01:37:04.656000Z",
"spacegroup": 14
},
{
"id": "mp-1033624",
"created_at": "2022-09-04T14:45:39.320196Z",
"structure_string": "Rb1 Mg6 B1 O7\n1.0\n7.856532 0.000000 0.000000\n0.000000 4.812845 0.000000\n0.000000 0.000000 4.812845\nRb Mg B O\n1 6 1 7\ndirect\n0.054298 0.000000 0.000000 Rb\n0.997943 0.500000 0.500000 Mg\n0.501880 0.500000 0.500000 Mg\n0.262184 0.000000 0.500000 Mg\n0.745288 0.000000 0.500000 Mg\n0.262184 0.500000 -0.000000 Mg\n0.745288 0.500000 0.000000 Mg\n0.503930 0.000000 0.000000 B\n0.676917 0.000000 0.000000 O\n0.248966 0.500000 0.500000 O\n0.750597 0.500000 0.500000 O\n0.998958 0.000000 0.500000 O\n0.501304 0.000000 0.500000 O\n0.998958 0.500000 -0.000000 O\n0.501304 0.500000 0.000000 O\n",
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"elements": [
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"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.231067506075669,
"density_atomic": 0.08242455760264374,
"volume": 181.98459823482122,
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"formula_full": "Rb1 Mg6 B1 O7",
"formula_reduced": "RbMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -83.87321109,
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"updated_at": "2021-11-28T01:37:13.709000Z",
"spacegroup": 99
},
{
"id": "mp-1219658",
"created_at": "2022-09-04T14:45:33.696757Z",
"structure_string": "Rb8 Nd1 As4 S16\n1.0\n-4.643647 5.175714 9.666129\n4.643647 -5.175714 9.666129\n4.643647 5.175714 -9.666129\nRb Nd As S\n8 1 4 16\ndirect\n0.253290 0.753290 0.500000 Rb\n0.746710 0.246710 0.500000 Rb\n0.212709 0.212709 0.000000 Rb\n0.787291 0.787291 0.000000 Rb\n0.841939 0.713391 0.395285 Rb\n0.681893 0.286609 0.128547 Rb\n0.158061 0.553346 0.871453 Rb\n0.318107 0.446654 0.604715 Rb\n0.500000 0.000000 0.500000 Nd\n0.143913 0.081073 0.471490 As\n0.390417 0.918927 0.062840 As\n0.856087 0.327577 0.937160 As\n0.609583 0.672423 0.528510 As\n0.366495 0.223237 0.719322 S\n0.496085 0.776763 0.143258 S\n0.633505 0.352827 0.856742 S\n0.503915 0.647173 0.280678 S\n0.170077 0.785619 0.793646 S\n0.008027 0.214381 0.384457 S\n0.829923 0.623570 0.615543 S\n0.991973 0.376430 0.206354 S\n0.030860 0.022509 0.520005 S\n0.497496 0.977491 0.008351 S\n0.969140 0.489145 0.991649 S\n0.502504 0.510855 0.479995 S\n0.604330 0.922657 0.738589 S\n0.815933 0.077343 0.681674 S\n0.395670 0.134259 0.318326 S\n0.184068 0.865741 0.261411 S\n",
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"elements": [
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"Nd",
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],
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"density": 2.9318320491789023,
"density_atomic": 0.031207282443508438,
"volume": 929.2702769776872,
"volume_molar": 19.297229007047658,
"formula_full": "Rb8 Nd1 As4 S16",
"formula_reduced": "Rb8Nd(AsS4)4",
"formula_anonymous": "AB4C8D16",
"energy": -128.50599875999998,
"energy_per_atom": -4.431241336551723,
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"updated_at": "2021-11-28T01:37:06.122000Z",
"spacegroup": 23
},
{
"id": "mp-604368",
"created_at": "2022-09-04T14:45:33.699869Z",
"structure_string": "K4 Na2 V10 H20 O38\n1.0\n-8.746685 0.000000 0.000000\n4.338434 9.582945 0.000000\n-0.532284 -4.098698 -10.357691\nK Na V H O\n4 2 10 20 38\ndirect\n0.314048 0.211071 0.010303 K\n0.234318 0.820335 0.581152 K\n0.765682 0.179665 0.418848 K\n0.685952 0.788929 0.989697 K\n0.426904 0.332219 0.372010 Na\n0.573096 0.667781 0.627990 Na\n0.668852 0.210319 0.775817 V\n0.813461 0.499448 0.019091 V\n0.123409 0.786700 0.000111 V\n0.027559 0.207096 0.732366 V\n0.972441 0.792904 0.267634 V\n0.876591 0.213300 0.999889 V\n0.972150 0.494398 0.753644 V\n0.027850 0.505602 0.246356 V\n0.331148 0.789681 0.224183 V\n0.186539 0.500552 0.980909 V\n0.628738 0.238380 0.162736 H\n0.219106 0.485737 0.454374 H\n0.423631 0.459582 0.783943 H\n0.079528 0.222475 0.236145 H\n0.485246 0.078562 0.153681 H\n0.601613 0.467492 0.748553 H\n0.901470 0.926558 0.788177 H\n0.920472 0.777525 0.763855 H\n0.656584 0.921010 0.564511 H\n0.098530 0.073442 0.211823 H\n0.549792 0.810140 0.432536 H\n0.777645 0.562351 0.430171 H\n0.514754 0.921438 0.846319 H\n0.780894 0.514263 0.545626 H\n0.222355 0.437649 0.569829 H\n0.343416 0.078990 0.435489 H\n0.371262 0.761620 0.837264 H\n0.398387 0.532508 0.251447 H\n0.576369 0.540418 0.216057 H\n0.450208 0.189860 0.567464 H\n0.625542 0.369714 0.925482 O\n0.474158 0.108558 0.702999 O\n0.468705 0.477357 0.238606 O\n0.531295 0.522643 0.761394 O\n0.297553 0.489000 0.516348 O\n0.181687 0.619174 0.880871 O\n0.472665 0.812594 0.800660 O\n0.818313 0.380826 0.119129 O\n0.795692 0.118377 0.675041 O\n0.894948 0.900402 0.367428 O\n0.840686 0.110972 0.089984 O\n0.897860 0.620047 0.914875 O\n0.161158 0.183745 0.243628 O\n0.159314 0.889028 0.910016 O\n0.838842 0.816255 0.756372 O\n0.231523 0.368566 0.854505 O\n0.105052 0.099598 0.632572 O\n0.943787 0.640765 0.335117 O\n0.204308 0.881623 0.324959 O\n0.056213 0.359235 0.664883 O\n0.000981 0.598249 0.664861 O\n0.999019 0.401751 0.335139 O\n0.525842 0.891442 0.297001 O\n0.068461 0.621238 0.103959 O\n0.328830 0.869029 0.097632 O\n0.978750 0.129576 0.866327 O\n0.671170 0.130971 0.902368 O\n0.768477 0.631434 0.145495 O\n0.442379 0.175627 0.476141 O\n0.374458 0.630286 0.074518 O\n0.748638 0.362379 0.703665 O\n0.702447 0.511000 0.483652 O\n0.102140 0.379953 0.085125 O\n0.527335 0.187406 0.199340 O\n0.021250 0.870424 0.133673 O\n0.251362 0.637621 0.296335 O\n0.931539 0.378762 0.896041 O\n0.557621 0.824373 0.523859 O\n",
"nsites": 74,
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"V",
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"density_atomic": 0.0852366332532043,
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"formula_full": "K4 Na2 V10 H20 O38",
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"energy": -495.74815774,
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{
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"structure_string": "Nd5 Er1 S8\n1.0\n-4.259585 4.259585 4.296306\n4.259585 -4.259585 4.296306\n4.259585 4.259585 -4.296306\nNd Er S\n5 1 8\ndirect\n0.624086 0.751068 0.623196 Nd\n0.999110 0.375914 0.126982 Nd\n0.127872 0.000890 0.376804 Nd\n0.500000 0.500000 0.000000 Nd\n0.248932 0.872128 0.873018 Nd\n0.750000 0.250000 0.500000 Er\n0.727245 0.982081 0.112388 S\n0.869693 0.614856 0.887612 S\n0.528772 0.125454 0.749014 S\n0.874546 0.623560 0.403318 S\n0.220242 0.471228 0.596682 S\n0.385144 0.272755 0.254837 S\n0.017919 0.130307 0.745163 S\n0.376440 0.779758 0.250986 S\n",
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"formula_full": "Nd5 Er1 S8",
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"spacegroup": 82
},
{
"id": "mp-655656",
"created_at": "2022-09-04T14:45:38.177089Z",
"structure_string": "Ti4 O8\n1.0\n3.135762 -5.769836 0.000000\n3.135762 5.769836 0.000000\n0.000000 0.000000 10.463535\nTi O\n4 8\ndirect\n0.754203 0.245797 0.000458 Ti\n0.746283 0.746283 0.057324 Ti\n0.245797 0.754203 0.000458 Ti\n0.253717 0.253717 0.057324 Ti\n0.118914 0.390506 0.961763 O\n0.000000 0.000000 0.139456 O\n0.756308 0.243692 0.156037 O\n0.881086 0.609494 0.961763 O\n0.243692 0.756308 0.156037 O\n0.390506 0.118914 0.961763 O\n0.609494 0.881086 0.961763 O\n0.500000 0.500000 0.147352 O\n",
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"formula_full": "Ti4 O8",
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"spacegroup": 35
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{
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{
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{
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{
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{
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"structure_string": "Rb4 Nb6 Cl14 O10\n1.0\n4.518366 8.641467 0.000000\n-4.518366 8.641467 0.000000\n0.000000 4.087149 10.560734\nRb Nb Cl O\n4 6 14 10\ndirect\n0.837672 0.757727 0.856074 Rb\n0.162328 0.242273 0.143926 Rb\n0.242273 0.162328 0.643926 Rb\n0.757727 0.837672 0.356074 Rb\n0.465267 0.534733 0.750000 Nb\n0.213886 0.791102 0.026430 Nb\n0.208898 0.786114 0.473570 Nb\n0.791102 0.213886 0.526430 Nb\n0.534733 0.465267 0.250000 Nb\n0.786114 0.208898 0.973570 Nb\n0.938253 0.360130 0.875041 Cl\n0.061747 0.639870 0.124959 Cl\n0.578161 0.719194 0.669124 Cl\n0.092998 0.907002 0.250000 Cl\n0.362560 0.943371 0.957821 Cl\n0.056629 0.637440 0.542179 Cl\n0.943371 0.362560 0.457821 Cl\n0.719194 0.578161 0.169124 Cl\n0.421839 0.280806 0.330876 Cl\n0.360130 0.938253 0.375041 Cl\n0.907002 0.092998 0.750000 Cl\n0.639870 0.061747 0.624959 Cl\n0.280806 0.421839 0.830876 Cl\n0.637440 0.056629 0.042179 Cl\n0.713456 0.289084 0.379128 O\n0.600898 0.396132 0.874359 O\n0.399102 0.603868 0.125641 O\n0.710916 0.286544 0.120872 O\n0.289084 0.713456 0.879129 O\n0.000000 0.000000 0.000000 O\n0.286544 0.710916 0.620872 O\n0.396132 0.600898 0.374359 O\n0.603868 0.399102 0.625641 O\n0.000000 0.000000 0.500000 O\n",
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}