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{
"id": "mp-17158",
"created_at": "2022-09-04T14:45:02.515925Z",
"structure_string": "Ta12 Co12 C4\n1.0\n0.000000 5.653907 5.653907\n5.653907 0.000000 5.653907\n5.653907 5.653907 0.000000\nTa Co C\n12 12 4\ndirect\n0.198358 0.801642 0.198358 Ta\n0.801642 0.198358 0.801642 Ta\n0.051642 0.448358 0.051642 Ta\n0.051642 0.448358 0.448358 Ta\n0.448358 0.051642 0.051642 Ta\n0.448358 0.051642 0.448358 Ta\n0.801642 0.801642 0.198358 Ta\n0.051642 0.051642 0.448358 Ta\n0.198358 0.198358 0.801642 Ta\n0.198358 0.801642 0.801642 Ta\n0.448358 0.448358 0.051642 Ta\n0.801642 0.198358 0.198358 Ta\n0.625000 0.625000 0.625000 Co\n0.828800 0.828800 0.513600 Co\n0.513600 0.828800 0.828800 Co\n0.421200 0.736400 0.421200 Co\n0.736400 0.421200 0.421200 Co\n0.421200 0.421200 0.421200 Co\n0.421200 0.421200 0.736400 Co\n0.828800 0.513600 0.828800 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.828800 0.828800 0.828800 Co\n0.125000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.625000 0.125000 0.125000 C\n0.125000 0.625000 0.125000 C\n",
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{
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"structure_string": "Gd12 Al20 O48\n1.0\n-6.105407 6.105407 6.105407\n6.105407 -6.105407 6.105407\n6.105407 6.105407 -6.105407\nGd Al O\n12 20 48\ndirect\n0.375000 0.750000 0.125000 Gd\n0.250000 0.375000 0.125000 Gd\n0.750000 0.125000 0.375000 Gd\n0.375000 0.125000 0.250000 Gd\n0.125000 0.375000 0.750000 Gd\n0.125000 0.250000 0.375000 Gd\n0.625000 0.250000 0.875000 Gd\n0.750000 0.625000 0.875000 Gd\n0.250000 0.875000 0.625000 Gd\n0.625000 0.875000 0.750000 Gd\n0.875000 0.625000 0.250000 Gd\n0.875000 0.750000 0.625000 Gd\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.625000 0.375000 Al\n0.750000 0.875000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.750000 0.375000 0.625000 Al\n0.125000 0.875000 0.250000 Al\n0.250000 0.125000 0.875000 Al\n0.375000 0.625000 0.750000 Al\n0.375000 0.250000 0.625000 Al\n0.875000 0.125000 0.750000 Al\n0.517584 0.400423 0.820151 O\n0.820151 0.517584 0.400423 O\n0.802568 0.882840 0.982416 O\n0.419728 0.099577 0.617160 O\n0.882840 0.400423 0.080272 O\n0.679849 0.080272 0.697432 O\n0.820151 0.802568 0.419728 O\n0.400423 0.820151 0.517584 O\n0.617160 0.697432 0.517584 O\n0.419728 0.820151 0.802568 O\n0.400423 0.080272 0.882840 O\n0.099577 0.982416 0.679849 O\n0.982416 0.679849 0.099577 O\n0.802568 0.419728 0.820151 O\n0.517584 0.617160 0.697432 O\n0.697432 0.517584 0.617160 O\n0.080272 0.882840 0.400423 O\n0.982416 0.802568 0.882840 O\n0.080272 0.697432 0.679849 O\n0.382840 0.302568 0.482416 O\n0.617160 0.419728 0.099577 O\n0.099577 0.617160 0.419728 O\n0.697432 0.679849 0.080272 O\n0.679849 0.099577 0.982416 O\n0.482416 0.599577 0.179849 O\n0.179849 0.482416 0.599577 O\n0.197432 0.117160 0.017584 O\n0.580272 0.900423 0.382840 O\n0.117160 0.599577 0.919728 O\n0.320151 0.919728 0.302568 O\n0.179849 0.197432 0.580272 O\n0.599577 0.179849 0.482416 O\n0.320151 0.900423 0.017584 O\n0.302568 0.320151 0.919728 O\n0.900423 0.382840 0.580272 O\n0.117160 0.017584 0.197432 O\n0.382840 0.580272 0.900423 O\n0.919728 0.302568 0.320151 O\n0.017584 0.197432 0.117160 O\n0.919728 0.117160 0.599577 O\n0.302568 0.482416 0.382840 O\n0.482416 0.382840 0.302568 O\n0.197432 0.580272 0.179849 O\n0.017584 0.320151 0.900423 O\n0.900423 0.017584 0.320151 O\n0.599577 0.919728 0.117160 O\n0.580272 0.179849 0.197432 O\n0.882840 0.982416 0.802568 O\n",
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"volume": 910.3404743218151,
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"formula_full": "Gd12 Al20 O48",
"formula_reduced": "Gd3Al5O12",
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{
"id": "mp-560670",
"created_at": "2022-09-04T14:45:01.377683Z",
"structure_string": "Mg4 Se4 O16\n1.0\n5.009419 0.000000 0.000000\n0.000000 6.886324 0.000000\n0.000000 0.000000 9.130439\nMg Se O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.472573 0.250000 0.819214 Se\n0.027427 0.250000 0.319214 Se\n0.527427 0.750000 0.180786 Se\n0.972573 0.750000 0.680786 Se\n0.709627 0.250000 0.378497 O\n0.824319 0.951797 0.625346 O\n0.554880 0.750000 0.366221 O\n0.324319 0.048203 0.874654 O\n0.675681 0.548203 0.125346 O\n0.945120 0.750000 0.866221 O\n0.445120 0.250000 0.633779 O\n0.675681 0.951797 0.125346 O\n0.290373 0.750000 0.621503 O\n0.824319 0.548203 0.625346 O\n0.790373 0.250000 0.878497 O\n0.054880 0.250000 0.133779 O\n0.324319 0.451797 0.874654 O\n0.209627 0.750000 0.121503 O\n0.175681 0.048203 0.374654 O\n0.175681 0.451797 0.374654 O\n",
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"density": 3.527292393814498,
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"formula_full": "Mg4 Se4 O16",
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},
{
"id": "mp-604998",
"created_at": "2022-09-04T14:45:01.765960Z",
"structure_string": "Cd4 Si12 P4 H108 C36 Br8\n1.0\n13.801217 0.000000 0.000000\n0.000000 12.546058 0.000000\n0.000000 1.739025 13.033969\nCd Si P H C Br\n4 12 4 108 36 8\ndirect\n0.989688 0.032559 0.355951 Cd\n0.010312 0.967441 0.644049 Cd\n0.489688 0.467441 0.644049 Cd\n0.510312 0.532559 0.355951 Cd\n0.957869 0.797111 0.909160 Si\n0.614001 0.169585 0.670845 Si\n0.846401 0.294627 0.261134 Si\n0.385999 0.830415 0.329155 Si\n0.653599 0.794627 0.261134 Si\n0.542131 0.297111 0.909160 Si\n0.885999 0.669585 0.670845 Si\n0.153599 0.705373 0.738866 Si\n0.346401 0.205373 0.738866 Si\n0.042131 0.202889 0.090840 Si\n0.457869 0.702889 0.090840 Si\n0.114001 0.330415 0.329155 Si\n0.998319 0.775475 0.742011 P\n0.501681 0.275475 0.742011 P\n0.498319 0.724525 0.257989 P\n0.001681 0.224525 0.257989 P\n0.367689 0.533841 0.151597 H\n0.605693 0.177058 0.059964 H\n0.165262 0.719625 0.548686 H\n0.882793 0.761409 0.489705 H\n0.240553 0.614665 0.609518 H\n0.113644 0.593845 0.601673 H\n0.382793 0.738591 0.510295 H\n0.977343 0.497515 0.712332 H\n0.392184 0.986989 0.189024 H\n0.360085 0.870680 0.056091 H\n0.147627 0.526784 0.306955 H\n0.155900 0.078443 0.019842 H\n0.367589 0.880057 0.504843 H\n0.259447 0.114665 0.609518 H\n0.834738 0.280375 0.451314 H\n0.860085 0.629320 0.943909 H\n0.754439 0.805821 0.672333 H\n0.768517 0.154248 0.171595 H\n0.334738 0.219625 0.548686 H\n0.254244 0.785208 0.211456 H\n0.131891 0.801265 0.956614 H\n0.721273 0.610135 0.305512 H\n0.294456 0.325791 0.324939 H\n0.386356 0.093845 0.601673 H\n0.105693 0.322942 0.940036 H\n0.786779 0.856212 0.884269 H\n0.254439 0.694179 0.327667 H\n0.886356 0.406155 0.398327 H\n0.313125 0.795794 0.741034 H\n0.842406 0.376791 0.077578 H\n0.741988 0.940139 0.152418 H\n0.778727 0.110135 0.305512 H\n0.258012 0.059861 0.847582 H\n0.984454 0.674634 0.510743 H\n0.022657 0.502485 0.287668 H\n0.686875 0.204206 0.258966 H\n0.754244 0.714792 0.788544 H\n0.286779 0.643788 0.115731 H\n0.241988 0.559861 0.847582 H\n0.632411 0.119943 0.495157 H\n0.205544 0.825791 0.324939 H\n0.344100 0.578443 0.019842 H\n0.745756 0.214792 0.788544 H\n0.383727 0.028809 0.842362 H\n0.655900 0.421557 0.980158 H\n0.231483 0.845752 0.828405 H\n0.582212 0.566069 0.065332 H\n0.245756 0.285208 0.211456 H\n0.556922 0.651616 0.948485 H\n0.522657 0.997515 0.712332 H\n0.731483 0.654248 0.171595 H\n0.056922 0.848384 0.051515 H\n0.705544 0.674209 0.675061 H\n0.894307 0.677058 0.059964 H\n0.278727 0.389865 0.694488 H\n0.213221 0.143788 0.115731 H\n0.342406 0.123209 0.922422 H\n0.019862 0.392663 0.007691 H\n0.639915 0.129320 0.943909 H\n0.139915 0.370680 0.056091 H\n0.892184 0.513011 0.810976 H\n0.607816 0.013011 0.810976 H\n0.616273 0.971191 0.157638 H\n0.631891 0.698735 0.043386 H\n0.883727 0.471191 0.157638 H\n0.813125 0.704206 0.258966 H\n0.117207 0.238591 0.510295 H\n0.632311 0.466159 0.848403 H\n0.245561 0.194179 0.327667 H\n0.759447 0.385335 0.390482 H\n0.480138 0.892663 0.007691 H\n0.515546 0.174634 0.510743 H\n0.740553 0.885335 0.390482 H\n0.868109 0.198735 0.043386 H\n0.268517 0.345752 0.828405 H\n0.613644 0.906155 0.398327 H\n0.980138 0.607337 0.992309 H\n0.477343 0.002485 0.287668 H\n0.116273 0.528809 0.842362 H\n0.107816 0.486989 0.189024 H\n0.657594 0.876791 0.077578 H\n0.186875 0.295794 0.741034 H\n0.519862 0.107337 0.992309 H\n0.132311 0.033841 0.151597 H\n0.852373 0.473216 0.693045 H\n0.394307 0.822942 0.940036 H\n0.794456 0.174209 0.675061 H\n0.221273 0.889865 0.694488 H\n0.867589 0.619943 0.495157 H\n0.745561 0.305821 0.672333 H\n0.665262 0.780375 0.451314 H\n0.443078 0.348384 0.051515 H\n0.844100 0.921557 0.980158 H\n0.484454 0.825366 0.489257 H\n0.352373 0.026784 0.306955 H\n0.082212 0.933931 0.934668 H\n0.917788 0.066069 0.065332 H\n0.417788 0.433931 0.934668 H\n0.015546 0.325366 0.489257 H\n0.132411 0.380057 0.504843 H\n0.157594 0.623209 0.922422 H\n0.943078 0.151616 0.948485 H\n0.647627 0.973216 0.693045 H\n0.617207 0.261409 0.489705 H\n0.713221 0.356212 0.884269 H\n0.758012 0.440139 0.152418 H\n0.368109 0.301265 0.956614 H\n0.867689 0.966159 0.848403 H\n0.592622 0.182977 0.528812 C\n0.262267 0.320109 0.752244 C\n0.354220 0.605620 0.095374 C\n0.092622 0.317023 0.471188 C\n0.419832 0.834915 0.017126 C\n0.263984 0.779144 0.294981 C\n0.236016 0.279144 0.294981 C\n0.931896 0.149788 0.031607 C\n0.169393 0.653685 0.612900 C\n0.736016 0.220856 0.705019 C\n0.737733 0.679891 0.247756 C\n0.403855 0.974886 0.272286 C\n0.331606 0.093953 0.848218 C\n0.580168 0.165085 0.982874 C\n0.237733 0.820109 0.752244 C\n0.831606 0.406047 0.151782 C\n0.407378 0.817023 0.471188 C\n0.919832 0.665085 0.982874 C\n0.596145 0.025114 0.727714 C\n0.830607 0.346315 0.387100 C\n0.854220 0.894380 0.904626 C\n0.763984 0.720856 0.705019 C\n0.096145 0.474886 0.272286 C\n0.762267 0.179891 0.247756 C\n0.068104 0.850212 0.968393 C\n0.903855 0.525114 0.727714 C\n0.669393 0.846315 0.387100 C\n0.145780 0.105620 0.095374 C\n0.907378 0.682977 0.528812 C\n0.330607 0.153685 0.612900 C\n0.645780 0.394380 0.904626 C\n0.431896 0.350212 0.968393 C\n0.080168 0.334915 0.017126 C\n0.568104 0.649788 0.031607 C\n0.668394 0.906047 0.151782 C\n0.168394 0.593953 0.848218 C\n0.858792 0.023605 0.515761 Br\n0.358792 0.476395 0.484239 Br\n0.141208 0.976395 0.484239 Br\n0.455592 0.621097 0.752101 Br\n0.544408 0.378903 0.247899 Br\n0.955592 0.878903 0.247899 Br\n0.044408 0.121097 0.752101 Br\n0.641208 0.523605 0.515761 Br\n",
"nsites": 172,
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"elements": [
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"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Cd-H-P-Si",
"density": 1.538544389200465,
"density_atomic": 0.07621265438514395,
"volume": 2256.8430582510687,
"volume_molar": 7.901759633730706,
"formula_full": "Cd4 Si12 P4 H108 C36 Br8",
"formula_reduced": "CdSi3PH27C9Br2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -852.8962813300001,
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"updated_at": "2021-11-28T01:36:51.727000Z",
"spacegroup": 14
},
{
"id": "mp-24585",
"created_at": "2022-09-04T14:45:01.469581Z",
"structure_string": "Li4 Zn4 P4 H8 O20\n1.0\n5.066226 0.000000 0.000000\n0.000000 8.164708 0.000000\n0.000000 0.000000 10.803875\nLi Zn P H O\n4 4 4 8 20\ndirect\n0.797655 0.186926 0.315997 Li\n0.297655 0.813074 0.684003 Li\n0.797655 0.313074 0.815997 Li\n0.297655 0.686926 0.184003 Li\n0.299336 0.379864 0.372516 Zn\n0.799336 0.620136 0.627484 Zn\n0.299336 0.120136 0.872516 Zn\n0.799336 0.879864 0.127484 Zn\n0.301478 0.089992 0.166423 P\n0.801478 0.910008 0.833577 P\n0.301478 0.410008 0.666423 P\n0.801478 0.589992 0.333577 P\n0.830003 0.323313 0.046227 H\n0.330003 0.676687 0.953773 H\n0.830003 0.176687 0.546227 H\n0.330003 0.823313 0.453773 H\n0.666096 0.473222 0.000672 H\n0.166096 0.526778 0.999328 H\n0.666096 0.026778 0.500672 H\n0.166096 0.973222 0.499328 H\n0.923016 0.688679 0.224783 O\n0.423016 0.311321 0.775217 O\n0.923016 0.811321 0.724783 O\n0.423016 0.188679 0.275217 O\n0.421987 0.913552 0.166796 O\n0.921987 0.086448 0.833204 O\n0.421987 0.586448 0.666796 O\n0.921987 0.413552 0.333204 O\n0.997098 0.074907 0.186712 O\n0.497098 0.925093 0.813288 O\n0.997098 0.425093 0.686712 O\n0.497098 0.574907 0.313288 O\n0.364971 0.321740 0.543943 O\n0.864971 0.678260 0.456057 O\n0.364971 0.178260 0.043943 O\n0.864971 0.821740 0.956057 O\n0.332760 0.912454 0.514137 O\n0.832760 0.087546 0.485863 O\n0.332760 0.587546 0.014137 O\n0.832760 0.412454 0.985863 O\n",
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"formula_full": "Li4 Zn4 P4 H8 O20",
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