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{
"id": "mp-1104855",
"created_at": "2022-09-04T14:39:13.024279Z",
"structure_string": "Yb1 Mn4 Al8\n1.0\n0.000000 0.000000 5.173352\n-4.389970 4.389970 2.586676\n-4.389970 -4.389970 2.586676\nYb Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Yb\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\n0.000000 0.331760 0.668240 Al\n0.000000 0.668240 0.331760 Al\n0.668240 0.331760 0.331760 Al\n0.331760 0.668240 0.668240 Al\n0.500000 0.773541 0.226459 Al\n0.500000 0.226459 0.773541 Al\n0.726459 0.773541 0.773541 Al\n0.273541 0.226459 0.226459 Al\n",
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"formula_full": "Yb1 Mn4 Al8",
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},
{
"id": "mp-553025",
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"structure_string": "Ca2 Bi2 Cl2 O4\n1.0\n4.171462 0.000000 0.000000\n0.000000 6.513398 0.000000\n0.000000 1.996947 7.566403\nCa Bi Cl O\n2 2 2 4\ndirect\n0.250000 0.670650 0.078758 Ca\n0.750000 0.329350 0.921242 Ca\n0.250000 0.675743 0.592851 Bi\n0.750000 0.324257 0.407149 Bi\n0.250000 0.055550 0.184969 Cl\n0.750000 0.944450 0.815031 Cl\n0.750000 0.529104 0.598058 O\n0.250000 0.470896 0.401942 O\n0.750000 0.511356 0.142805 O\n0.250000 0.488644 0.857195 O\n",
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],
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"volume": 205.5821374155057,
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"formula_full": "Ca2 Bi2 Cl2 O4",
"formula_reduced": "CaBiClO2",
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"updated_at": "2021-11-28T01:34:40.232000Z",
"spacegroup": 11
},
{
"id": "mp-22420",
"created_at": "2022-09-04T14:39:13.032326Z",
"structure_string": "Cu4 Te4 O16\n1.0\n4.782546 -0.032451 0.000000\n-0.037934 5.600994 0.000000\n0.000000 0.000000 10.465388\nCu Te O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.467929 0.206158 0.751210 Te\n0.032071 0.293842 0.251210 Te\n0.967929 0.706158 0.748790 Te\n0.532071 0.793842 0.248790 Te\n0.295222 0.229166 0.918146 O\n0.704778 0.770834 0.081854 O\n0.660325 0.241107 0.592855 O\n0.795222 0.729166 0.581854 O\n0.789376 0.032218 0.330886 O\n0.774620 0.532627 0.319708 O\n0.289376 0.532218 0.169114 O\n0.725380 0.967373 0.819708 O\n0.710624 0.467782 0.830886 O\n0.160325 0.741107 0.907145 O\n0.210624 0.967782 0.669114 O\n0.339675 0.758893 0.407145 O\n0.225380 0.467373 0.680292 O\n0.204778 0.270834 0.418146 O\n0.839675 0.258893 0.092855 O\n0.274620 0.032627 0.180292 O\n",
"nsites": 24,
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"elements": [
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"Te",
"O"
],
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"density": 6.045526492257487,
"density_atomic": 0.08561534332179634,
"volume": 280.3235853390542,
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"formula_full": "Cu4 Te4 O16",
"formula_reduced": "CuTeO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:26.889000Z",
"spacegroup": 14
},
{
"id": "mp-1069613",
"created_at": "2022-09-04T14:39:13.035099Z",
"structure_string": "Er2 Bi1 O2\n1.0\n-1.926625 1.926625 6.742918\n1.926625 -1.926625 6.742918\n1.926625 1.926625 -6.742918\nEr Bi O\n2 1 2\ndirect\n0.669392 0.669392 0.000000 Er\n0.330608 0.330608 0.000000 Er\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 9.545310496236993,
"density_atomic": 0.049942209472183,
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"formula_full": "Er2 Bi1 O2",
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"energy": -37.85668275,
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"updated_at": "2021-11-28T01:34:44.921000Z",
"spacegroup": 139
},
{
"id": "mp-1013642",
"created_at": "2022-09-04T14:39:13.041257Z",
"structure_string": "Ca3 As1 P1\n1.0\n5.333899 0.000000 0.000000\n0.000000 5.333899 0.000000\n0.000000 0.000000 5.333899\nCa As P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 P\n",
"nsites": 5,
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"elements": [
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"As",
"P"
],
"chemical_system": "As-Ca-P",
"density": 2.474410166295665,
"density_atomic": 0.03294849946234991,
"volume": 151.75197904576734,
"volume_molar": 18.277435568443632,
"formula_full": "Ca3 As1 P1",
"formula_reduced": "Ca3AsP",
"formula_anonymous": "ABC3",
"energy": -20.36968077,
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"updated_at": "2021-11-28T01:34:34.555000Z",
"spacegroup": 221
},
{
"id": "mp-601344",
"created_at": "2022-09-04T14:39:13.041604Z",
"structure_string": "Li4 Zr12 H72 N16 F76\n1.0\n13.339963 0.000000 0.000000\n0.000000 11.569223 0.000000\n0.000000 4.506640 12.010247\nLi Zr H N F\n4 12 72 16 76\ndirect\n0.122638 0.248611 0.247487 Li\n0.622638 0.251389 0.252513 Li\n0.377362 0.748611 0.747487 Li\n0.877362 0.751389 0.752513 Li\n0.126361 0.583033 0.761073 Zr\n0.374229 0.771696 0.250944 Zr\n0.874229 0.728304 0.249056 Zr\n0.125771 0.271696 0.750944 Zr\n0.126589 0.912624 0.735000 Zr\n0.373639 0.083033 0.261073 Zr\n0.626361 0.916967 0.738927 Zr\n0.373411 0.412624 0.235000 Zr\n0.873411 0.087376 0.265000 Zr\n0.625771 0.228304 0.749056 Zr\n0.626589 0.587376 0.765000 Zr\n0.873639 0.416967 0.238927 Zr\n0.620137 0.079658 0.009625 H\n0.131337 0.054204 0.994728 H\n0.593101 0.561648 0.113739 H\n0.117466 0.430763 0.357166 H\n0.563740 0.540454 0.398158 H\n0.434563 0.173061 0.604424 H\n0.562905 0.957795 0.104400 H\n0.875638 0.866905 0.521585 H\n0.870284 0.319934 0.011511 H\n0.348595 0.064707 0.611560 H\n0.129716 0.680066 0.988489 H\n0.188414 0.711300 0.092647 H\n0.379863 0.920342 0.990375 H\n0.810855 0.038832 0.890553 H\n0.651405 0.935293 0.388440 H\n0.945231 0.208001 0.594935 H\n0.629716 0.819934 0.511511 H\n0.906899 0.061648 0.613739 H\n0.937095 0.457795 0.604400 H\n0.882534 0.569237 0.642834 H\n0.936260 0.040454 0.898158 H\n0.118544 0.822303 0.507162 H\n0.879863 0.579658 0.509625 H\n0.811586 0.288700 0.907353 H\n0.617466 0.069237 0.142834 H\n0.445231 0.291999 0.905065 H\n0.677166 0.670197 0.112498 H\n0.054769 0.791999 0.405065 H\n0.688293 0.968880 0.103667 H\n0.379022 0.865853 0.513828 H\n0.822834 0.170197 0.612498 H\n0.868663 0.945796 0.005272 H\n0.065437 0.673061 0.104424 H\n0.311586 0.211300 0.592647 H\n0.376343 0.585255 0.613055 H\n0.370284 0.180066 0.488489 H\n0.436260 0.459546 0.601842 H\n0.120978 0.365853 0.013828 H\n0.406899 0.438352 0.886261 H\n0.124362 0.133095 0.478415 H\n0.631337 0.445796 0.505272 H\n0.151405 0.564707 0.111560 H\n0.879022 0.634147 0.986172 H\n0.623657 0.414745 0.386945 H\n0.811707 0.468880 0.603667 H\n0.375638 0.633095 0.978415 H\n0.322834 0.329803 0.887502 H\n0.188293 0.531120 0.396333 H\n0.381456 0.322303 0.007162 H\n0.177166 0.829803 0.387502 H\n0.565437 0.826939 0.395576 H\n0.437095 0.042205 0.895600 H\n0.310855 0.461168 0.609447 H\n0.554769 0.708001 0.094935 H\n0.689145 0.538832 0.390553 H\n0.311707 0.031120 0.896333 H\n0.624362 0.366905 0.021585 H\n0.368663 0.554204 0.494728 H\n0.123657 0.085255 0.113055 H\n0.848595 0.435293 0.888440 H\n0.620978 0.134147 0.486172 H\n0.189145 0.961168 0.109447 H\n0.063740 0.959546 0.101842 H\n0.876343 0.914745 0.886945 H\n0.618544 0.677697 0.992838 H\n0.093101 0.938352 0.386261 H\n0.062905 0.542205 0.395600 H\n0.688414 0.788700 0.407353 H\n0.934563 0.326939 0.895576 H\n0.120137 0.420342 0.490375 H\n0.382534 0.930763 0.857166 H\n0.881456 0.177697 0.492838 H\n0.126672 0.015961 0.080093 N\n0.110778 0.846000 0.421362 N\n0.622231 0.019020 0.090311 N\n0.373328 0.515961 0.580093 N\n0.133728 0.656892 0.074490 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F\n0.127938 0.722632 0.846081 F\n0.227141 0.132471 0.251187 F\n0.270794 0.671921 0.365450 F\n0.376292 0.280420 0.148010 F\n0.366599 0.418577 0.390405 F\n0.629748 0.283066 0.080046 F\n0.535816 0.092071 0.717092 F\n0.979069 0.831048 0.136990 F\n0.123708 0.780420 0.648010 F\n0.121134 0.573224 0.606564 F\n0.878866 0.426776 0.393436 F\n0.120342 0.013476 0.561357 F\n0.126332 0.106024 0.711746 F\n0.978970 0.628475 0.761336 F\n0.131753 0.485007 0.933069 F\n0.464184 0.907929 0.282908 F\n0.973717 0.910285 0.734135 F\n0.272377 0.814381 0.120624 F\n0.479069 0.668952 0.363010 F\n0.220717 0.412637 0.223280 F\n0.621134 0.926776 0.893436 F\n",
"nsites": 180,
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"elements": [
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"formula_full": "Li4 Zr12 H72 N16 F76",
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{
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"structure_string": "K4 Na4 Eu8 Nb4 O26\n1.0\n2.872658 12.264180 0.000000\n-2.872658 12.264180 0.000000\n0.000000 5.075930 10.191026\nK Na Eu Nb O\n4 4 8 4 26\ndirect\n0.801657 0.697063 0.366673 K\n0.302937 0.198343 0.133327 K\n0.198343 0.302937 0.633327 K\n0.697063 0.801657 0.866673 K\n0.880015 0.803448 0.022692 Na\n0.196552 0.119985 0.477308 Na\n0.119985 0.196552 0.977308 Na\n0.803448 0.880015 0.522692 Na\n0.604718 0.520922 0.551748 Eu\n0.479078 0.395282 0.948252 Eu\n0.395282 0.479078 0.448252 Eu\n0.520922 0.604718 0.051748 Eu\n0.970894 0.903955 0.174353 Eu\n0.096045 0.029106 0.325647 Eu\n0.029106 0.096045 0.825647 Eu\n0.903955 0.970894 0.674353 Eu\n0.684597 0.616369 0.218462 Nb\n0.383631 0.315403 0.281538 Nb\n0.315403 0.383631 0.781538 Nb\n0.616369 0.684597 0.718462 Nb\n0.908663 0.354039 0.358994 O\n0.645961 0.091337 0.141006 O\n0.091337 0.645961 0.641006 O\n0.354039 0.908663 0.858994 O\n0.860245 0.407290 0.623602 O\n0.592710 0.139755 0.876398 O\n0.139755 0.592710 0.376398 O\n0.407290 0.860245 0.123602 O\n0.181237 0.559373 0.136723 O\n0.440627 0.818763 0.363277 O\n0.818763 0.440627 0.863277 O\n0.559373 0.181237 0.636723 O\n0.798569 0.671673 0.124062 O\n0.328327 0.201431 0.375938 O\n0.201431 0.328327 0.875938 O\n0.671673 0.798569 0.624062 O\n0.241235 0.758765 0.250000 O\n0.758765 0.241235 0.750000 O\n0.370123 0.831628 0.659376 O\n0.168372 0.629877 0.840624 O\n0.629877 0.168372 0.340624 O\n0.831628 0.370123 0.159377 O\n0.750722 0.247441 0.478785 O\n0.752559 0.249278 0.021215 O\n0.249278 0.752559 0.521215 O\n0.247441 0.750722 0.978785 O\n",
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}