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{
"id": "mp-556462",
"created_at": "2022-09-04T14:48:30.807130Z",
"structure_string": "Cd10 Mo4 P16 O56\n1.0\n5.071791 4.512359 0.000000\n-5.071791 4.512359 0.000000\n0.000000 3.440070 24.664783\nCd Mo P O\n10 4 16 56\ndirect\n0.680370 0.699489 0.009110 Cd\n0.319630 0.300511 0.990890 Cd\n0.201972 0.798028 0.750000 Cd\n0.798028 0.201972 0.250000 Cd\n0.117130 0.416016 0.862317 Cd\n0.882870 0.583984 0.137683 Cd\n0.416016 0.117130 0.362317 Cd\n0.300511 0.319630 0.490890 Cd\n0.699489 0.680370 0.509110 Cd\n0.583984 0.882870 0.637683 Cd\n0.024978 0.719629 0.382966 Mo\n0.280371 0.975022 0.117034 Mo\n0.719629 0.024978 0.882966 Mo\n0.975022 0.280371 0.617034 Mo\n0.306641 0.202120 0.230592 P\n0.693359 0.797880 0.769408 P\n0.176766 0.769159 0.006747 P\n0.769159 0.176766 0.506747 P\n0.805482 0.082076 0.112594 P\n0.525000 0.619048 0.373382 P\n0.475000 0.380952 0.626618 P\n0.797880 0.693359 0.269408 P\n0.082076 0.805482 0.612594 P\n0.230841 0.823234 0.493253 P\n0.619048 0.525000 0.873382 P\n0.194518 0.917924 0.887406 P\n0.380952 0.475000 0.126618 P\n0.202120 0.306641 0.730592 P\n0.917924 0.194518 0.387406 P\n0.823234 0.230841 0.993253 P\n0.952955 0.930013 0.125212 O\n0.894863 0.183950 0.052024 O\n0.712875 0.979175 0.801829 O\n0.670050 0.983101 0.539319 O\n0.116516 0.258617 0.256938 O\n0.639333 0.238971 0.629161 O\n0.703644 0.709124 0.402094 O\n0.412224 0.435693 0.900188 O\n0.020825 0.287125 0.698171 O\n0.564307 0.587776 0.599812 O\n0.410113 0.393889 0.187010 O\n0.979175 0.712875 0.301829 O\n0.636260 0.344039 0.503120 O\n0.981509 0.598414 0.606223 O\n0.031349 0.740268 0.472079 O\n0.393889 0.410113 0.687010 O\n0.538103 0.815287 0.728620 O\n0.968651 0.259732 0.527921 O\n0.047045 0.069987 0.874788 O\n0.761029 0.360667 0.870839 O\n0.363740 0.655961 0.496880 O\n0.258617 0.116516 0.756938 O\n0.069987 0.047045 0.374788 O\n0.360667 0.761029 0.370839 O\n0.930013 0.952955 0.625212 O\n0.016899 0.329950 0.960681 O\n0.296356 0.290876 0.597906 O\n0.587776 0.564307 0.099812 O\n0.816050 0.105137 0.447976 O\n0.461897 0.184713 0.271380 O\n0.709124 0.703644 0.902094 O\n0.329950 0.016899 0.460681 O\n0.983101 0.670050 0.039319 O\n0.753735 0.179767 0.350017 O\n0.401586 0.018491 0.893777 O\n0.183950 0.894863 0.552024 O\n0.606111 0.589887 0.312990 O\n0.105137 0.816050 0.947976 O\n0.741383 0.883484 0.243062 O\n0.820233 0.246265 0.149983 O\n0.344039 0.636260 0.003120 O\n0.287125 0.020825 0.198171 O\n0.179767 0.753735 0.850017 O\n0.290876 0.296356 0.097906 O\n0.246265 0.820233 0.649983 O\n0.598414 0.981509 0.106223 O\n0.238971 0.639333 0.129161 O\n0.259732 0.968651 0.027921 O\n0.883484 0.741383 0.743062 O\n0.655961 0.363740 0.996880 O\n0.589887 0.606111 0.812990 O\n0.018491 0.401586 0.393777 O\n0.184713 0.461897 0.771380 O\n0.815287 0.538103 0.228620 O\n0.435693 0.412224 0.400188 O\n0.740268 0.031349 0.972079 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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"Mo",
"P",
"O"
],
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"density": 4.26468962411916,
"density_atomic": 0.07617740311188739,
"volume": 1128.9437088539948,
"volume_molar": 7.905416191668855,
"formula_full": "Cd10 Mo4 P16 O56",
"formula_reduced": "Cd5Mo2(P2O7)4",
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"energy": -622.60695284,
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"updated_at": "2021-11-28T01:39:54.340000Z",
"spacegroup": 15
},
{
"id": "mp-1383356",
"created_at": "2022-09-04T14:48:31.571258Z",
"structure_string": "Ba1 Hf1 S3\n1.0\n3.544187 -3.543376 0.000000\n3.544187 3.543376 0.000000\n0.001623 0.000000 5.011664\nBa Hf S\n1 1 3\ndirect\n0.008628 0.008628 0.008628 Ba\n0.510476 0.510476 0.510476 Hf\n0.011417 0.513143 0.513143 S\n0.513143 0.513143 0.011417 S\n0.513143 0.011417 0.513143 S\n",
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"Hf",
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],
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"updated_at": "2021-11-28T01:39:54.334000Z",
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},
{
"id": "mp-757563",
"created_at": "2022-09-04T14:48:30.915725Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.997003 -8.655064 0.000000\n4.997003 8.655064 0.000000\n0.000000 0.000000 22.713206\nLi Co P O\n24 24 24 96\ndirect\n0.007742 0.947722 0.418730 Li\n0.062131 0.561701 0.916984 Li\n0.061252 0.515475 0.256377 Li\n0.024427 0.480806 0.587190 Li\n0.456379 0.975573 0.920524 Li\n0.454224 0.938748 0.589711 Li\n0.052278 0.060019 0.085396 Li\n0.499570 0.937869 0.250317 Li\n0.060019 0.007742 0.252063 Li\n0.438299 0.500430 0.583650 Li\n0.484525 0.545776 0.923044 Li\n0.519194 0.543621 0.253857 Li\n0.480806 0.456379 0.753857 Li\n0.515475 0.454224 0.423044 Li\n0.561701 0.499570 0.083650 Li\n0.939981 0.992258 0.752063 Li\n0.500430 0.062131 0.750317 Li\n0.947722 0.939981 0.585396 Li\n0.545776 0.061252 0.089711 Li\n0.543621 0.024427 0.420524 Li\n0.975573 0.519194 0.087190 Li\n0.938748 0.484525 0.756377 Li\n0.937869 0.438299 0.416984 Li\n0.992258 0.052278 0.918730 Li\n0.146937 0.834324 0.679483 Co\n0.189385 0.884968 0.010692 Co\n0.176723 0.789331 0.375952 Co\n0.115032 0.304417 0.677358 Co\n0.329734 0.673305 0.820013 Co\n0.326695 0.656429 0.486680 Co\n0.343571 0.670266 0.153347 Co\n0.165676 0.312613 0.346150 Co\n0.210669 0.387392 0.042618 Co\n0.612608 0.823277 0.709285 Co\n0.304417 0.189385 0.844025 Co\n0.312613 0.146937 0.512816 Co\n0.687387 0.853063 0.012816 Co\n0.695583 0.810615 0.344025 Co\n0.387392 0.176723 0.209285 Co\n0.789331 0.612608 0.542618 Co\n0.834324 0.687387 0.846150 Co\n0.656429 0.329734 0.653347 Co\n0.673305 0.343571 0.986680 Co\n0.670266 0.326695 0.320013 Co\n0.884968 0.695583 0.177358 Co\n0.823277 0.210669 0.875952 Co\n0.810615 0.115032 0.510692 Co\n0.853063 0.165676 0.179483 Co\n0.171931 0.856274 0.813047 P\n0.131956 0.778922 0.509032 P\n0.217977 0.881357 0.146335 P\n0.118643 0.336620 0.813002 P\n0.328208 0.687397 0.009593 P\n0.143726 0.315657 0.479714 P\n0.312603 0.640811 0.676260 P\n0.359189 0.671792 0.342927 P\n0.221078 0.353034 0.175699 P\n0.646966 0.868044 0.842366 P\n0.336620 0.217977 0.979669 P\n0.315657 0.171931 0.646380 P\n0.684343 0.828069 0.146380 P\n0.663380 0.782023 0.479669 P\n0.353034 0.131956 0.342366 P\n0.778922 0.646966 0.675699 P\n0.640811 0.328208 0.842927 P\n0.687397 0.359189 0.176260 P\n0.856274 0.684343 0.979714 P\n0.671792 0.312603 0.509593 P\n0.881357 0.663380 0.313002 P\n0.782023 0.118643 0.646335 P\n0.868044 0.221078 0.009032 P\n0.828069 0.143726 0.313047 P\n0.015524 0.707311 0.798514 O\n0.134372 0.973975 0.842769 O\n0.012392 0.678726 0.556975 O\n0.132996 0.933794 0.498352 O\n0.180528 0.990300 0.183037 O\n0.066208 0.728052 0.131939 O\n0.084258 0.680075 0.451584 O\n0.260565 0.923337 0.754138 O\n0.293504 0.961077 0.087111 O\n0.157364 0.640281 0.674313 O\n0.206175 0.709675 0.975629 O\n0.277045 0.823874 0.854125 O\n0.208748 0.656572 0.316658 O\n0.295199 0.812814 0.528361 O\n0.038923 0.332427 0.753777 O\n0.334759 0.852865 0.181663 O\n0.147135 0.481894 0.848330 O\n0.009700 0.190228 0.849704 O\n0.076663 0.337229 0.420805 O\n0.026025 0.160397 0.509435 O\n0.261929 0.630663 0.072644 O\n0.066206 0.199202 0.165018 O\n0.176126 0.453171 0.520792 O\n0.187186 0.482385 0.195028 O\n0.368734 0.738071 0.405978 O\n0.290325 0.496501 0.642295 O\n0.369337 0.631266 0.739311 O\n0.343428 0.552176 0.983324 O\n0.447824 0.791252 0.649991 O\n0.482916 0.842636 0.007646 O\n0.359719 0.517084 0.340980 O\n0.160397 0.134372 0.676102 O\n0.190228 0.180528 0.016371 O\n0.271948 0.338156 0.798606 O\n0.319925 0.404183 0.118251 O\n0.503499 0.793825 0.308962 O\n0.199202 0.132996 0.331685 O\n0.292689 0.308213 0.465181 O\n0.321274 0.333666 0.223642 O\n0.517615 0.704801 0.861694 O\n0.595817 0.915742 0.784917 O\n0.546829 0.722955 0.187459 O\n0.332427 0.293504 0.920444 O\n0.666334 0.987608 0.890308 O\n0.518106 0.665241 0.514997 O\n0.337229 0.260565 0.587471 O\n0.661844 0.933792 0.465272 O\n0.691787 0.984476 0.131847 O\n0.308213 0.015524 0.631847 O\n0.338156 0.066208 0.965272 O\n0.662771 0.739435 0.087471 O\n0.481894 0.334759 0.014997 O\n0.333666 0.012392 0.390308 O\n0.667573 0.706496 0.420444 O\n0.453171 0.277045 0.687459 O\n0.404183 0.084258 0.284917 O\n0.482385 0.295199 0.361694 O\n0.678726 0.666334 0.723642 O\n0.707311 0.691787 0.965181 O\n0.800798 0.867004 0.831685 O\n0.496501 0.206175 0.808962 O\n0.680075 0.595817 0.618251 O\n0.728052 0.661844 0.298606 O\n0.809772 0.819472 0.516371 O\n0.839603 0.865628 0.176102 O\n0.640281 0.482916 0.840980 O\n0.517084 0.157364 0.507646 O\n0.552176 0.208748 0.149991 O\n0.656572 0.447824 0.483324 O\n0.630663 0.368734 0.239311 O\n0.709675 0.503499 0.142295 O\n0.631266 0.261929 0.905978 O\n0.812814 0.517615 0.695028 O\n0.823874 0.546829 0.020792 O\n0.933794 0.800798 0.665018 O\n0.738071 0.369337 0.572644 O\n0.973975 0.839603 0.009435 O\n0.923337 0.662771 0.920805 O\n0.990300 0.809772 0.349704 O\n0.852865 0.518106 0.348330 O\n0.665241 0.147135 0.681663 O\n0.961077 0.667573 0.253777 O\n0.704801 0.187186 0.028361 O\n0.791252 0.343428 0.816658 O\n0.722955 0.176126 0.354125 O\n0.793825 0.290325 0.475629 O\n0.842636 0.359719 0.174313 O\n0.706496 0.038923 0.587111 O\n0.739435 0.076663 0.254138 O\n0.915742 0.319925 0.951584 O\n0.933792 0.271948 0.631939 O\n0.819472 0.009700 0.683037 O\n0.867004 0.066206 0.998352 O\n0.987608 0.321274 0.056975 O\n0.865628 0.026025 0.342769 O\n0.984476 0.292689 0.298514 O\n",
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"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 170
},
{
"id": "mp-1103525",
"created_at": "2022-09-04T14:48:31.073355Z",
"structure_string": "Yb4 Zn2 Se8\n1.0\n0.000000 5.776990 5.776990\n5.776990 0.000000 5.776990\n5.776990 5.776990 0.000000\nYb Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Yb\n0.625000 0.125000 0.625000 Yb\n0.625000 0.625000 0.125000 Yb\n0.625000 0.625000 0.625000 Yb\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.878867 0.373711 0.373711 Se\n0.373711 0.878867 0.373711 Se\n0.373711 0.373711 0.878867 Se\n0.373711 0.373711 0.373711 Se\n0.371133 0.876289 0.876289 Se\n0.876289 0.371133 0.876289 Se\n0.876289 0.876289 0.371133 Se\n0.876289 0.876289 0.876289 Se\n",
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],
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{
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