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{
"id": "mp-1202502",
"created_at": "2022-09-04T14:45:36.726442Z",
"structure_string": "Cs16 Ge20 Pb16 S64\n1.0\n4.716223 -19.455087 0.000000\n4.716223 19.455087 0.000000\n0.000000 0.000000 19.977442\nCs Ge Pb S\n16 20 16 64\ndirect\n0.405891 0.020341 0.943848 Cs\n0.979659 0.594109 0.056152 Cs\n0.479659 0.094109 0.443848 Cs\n0.905891 0.520341 0.556152 Cs\n0.594109 0.979659 0.056152 Cs\n0.020341 0.405891 0.943848 Cs\n0.520341 0.905891 0.556152 Cs\n0.094109 0.479659 0.443848 Cs\n0.382826 0.180476 0.792798 Cs\n0.819524 0.617174 0.207202 Cs\n0.319524 0.117174 0.292798 Cs\n0.882826 0.680476 0.707202 Cs\n0.617174 0.819524 0.207202 Cs\n0.180476 0.382826 0.792798 Cs\n0.680476 0.882826 0.707202 Cs\n0.117174 0.319524 0.292798 Cs\n0.405417 0.032668 0.153183 Ge\n0.967332 0.594583 0.846817 Ge\n0.467332 0.094583 0.653183 Ge\n0.905417 0.532668 0.346817 Ge\n0.594583 0.967332 0.846817 Ge\n0.032668 0.405417 0.153183 Ge\n0.532668 0.905417 0.346817 Ge\n0.094583 0.467332 0.653183 Ge\n0.143221 0.143221 0.868165 Ge\n0.856779 0.856779 0.131835 Ge\n0.356779 0.356779 0.368165 Ge\n0.643221 0.643221 0.631835 Ge\n0.417119 0.185172 0.086648 Ge\n0.814828 0.582881 0.913352 Ge\n0.314828 0.082881 0.586648 Ge\n0.917119 0.685172 0.413352 Ge\n0.582881 0.814828 0.913352 Ge\n0.185172 0.417119 0.086648 Ge\n0.685172 0.917119 0.413352 Ge\n0.082881 0.314828 0.586648 Ge\n0.271213 0.271213 0.672348 Pb\n0.728787 0.728787 0.327652 Pb\n0.228787 0.228787 0.172348 Pb\n0.771213 0.771213 0.827652 Pb\n0.303339 0.803339 0.250000 Pb\n0.196661 0.696661 0.750000 Pb\n0.696661 0.196661 0.750000 Pb\n0.803339 0.303339 0.250000 Pb\n0.055958 0.944042 0.000000 Pb\n0.555958 0.444042 0.500000 Pb\n0.944042 0.055958 0.000000 Pb\n0.444042 0.555958 0.500000 Pb\n0.554136 0.445864 0.000000 Pb\n0.054136 0.945864 0.500000 Pb\n0.445864 0.554136 0.000000 Pb\n0.945864 0.054136 0.500000 Pb\n0.200702 0.200702 0.979102 S\n0.799298 0.799298 0.020898 S\n0.299298 0.299298 0.479102 S\n0.700702 0.700702 0.520898 S\n0.384475 0.180200 0.979418 S\n0.819800 0.615525 0.020582 S\n0.319800 0.115525 0.479418 S\n0.884475 0.680200 0.520582 S\n0.615525 0.819800 0.020582 S\n0.180200 0.384475 0.979418 S\n0.680200 0.884475 0.520582 S\n0.115525 0.319800 0.479418 S\n0.041994 0.768917 0.869110 S\n0.231083 0.958006 0.130890 S\n0.731083 0.458006 0.369110 S\n0.541994 0.268917 0.630890 S\n0.958006 0.231083 0.130890 S\n0.768917 0.041994 0.869110 S\n0.268917 0.541994 0.630890 S\n0.458006 0.731083 0.369110 S\n0.347077 0.885979 0.106738 S\n0.114021 0.652923 0.893262 S\n0.614021 0.152923 0.606738 S\n0.847077 0.385979 0.393262 S\n0.652923 0.114021 0.893262 S\n0.885979 0.347077 0.106738 S\n0.385979 0.847077 0.393262 S\n0.152923 0.614021 0.606738 S\n0.585892 0.252552 0.101237 S\n0.747448 0.414108 0.898763 S\n0.247448 0.914108 0.601237 S\n0.085892 0.752552 0.398763 S\n0.414108 0.747448 0.898763 S\n0.252552 0.585892 0.101237 S\n0.752552 0.085892 0.398763 S\n0.914108 0.247448 0.601237 S\n0.469526 0.324914 0.138587 S\n0.675086 0.530474 0.861413 S\n0.175086 0.030474 0.638587 S\n0.969526 0.824914 0.361413 S\n0.530474 0.675086 0.861413 S\n0.324914 0.469526 0.138587 S\n0.824914 0.969526 0.361413 S\n0.030474 0.175086 0.638587 S\n0.557137 0.949397 0.239665 S\n0.050603 0.442863 0.760335 S\n0.550603 0.942863 0.739665 S\n0.057137 0.449397 0.260335 S\n0.442863 0.050603 0.760335 S\n0.949397 0.557137 0.239665 S\n0.449397 0.057137 0.260335 S\n0.942863 0.550603 0.739665 S\n0.454946 0.545285 0.648104 S\n0.454715 0.545054 0.351896 S\n0.954715 0.045054 0.148104 S\n0.954946 0.045285 0.851896 S\n0.545054 0.454715 0.351896 S\n0.545285 0.454946 0.648104 S\n0.045285 0.954946 0.851896 S\n0.045054 0.954715 0.148104 S\n0.341332 0.341332 0.809311 S\n0.658668 0.658668 0.190689 S\n0.158668 0.158668 0.309311 S\n0.841332 0.841332 0.690689 S\n",
"nsites": 116,
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"elements": [
"Cs",
"Ge",
"Pb",
"S"
],
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"density": 4.052397394685581,
"density_atomic": 0.031641758092401835,
"volume": 3666.041553735764,
"volume_molar": 19.032257128108515,
"formula_full": "Cs16 Ge20 Pb16 S64",
"formula_reduced": "Cs4Ge5(PbS4)4",
"formula_anonymous": "A4B4C5D16",
"energy": -541.20975131,
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"updated_at": "2021-11-28T01:37:06.658000Z",
"spacegroup": 64
},
{
"id": "mp-758904",
"created_at": "2022-09-04T14:48:23.286115Z",
"structure_string": "Li10 Co8 Si8 O32\n1.0\n5.083009 6.575772 0.000000\n-5.083009 6.575772 0.000000\n0.000000 0.023646 10.492718\nLi Co Si O\n10 8 8 32\ndirect\n0.036024 0.100280 0.157784 Li\n0.535232 0.601477 0.157387 Li\n0.533694 0.100002 0.335948 Li\n0.034791 0.590729 0.337596 Li\n0.944110 0.930130 0.421543 Li\n0.100280 0.036024 0.657784 Li\n0.601477 0.535232 0.657387 Li\n0.100002 0.533694 0.835948 Li\n0.590729 0.034791 0.837596 Li\n0.930130 0.944110 0.921543 Li\n0.775307 0.845319 0.161502 Co\n0.283392 0.347334 0.152622 Co\n0.291173 0.841883 0.341456 Co\n0.778560 0.354330 0.335541 Co\n0.347334 0.283392 0.652622 Co\n0.845319 0.775307 0.661502 Co\n0.841883 0.291173 0.841456 Co\n0.354330 0.778560 0.835541 Co\n0.658728 0.223887 0.095387 Si\n0.162173 0.727132 0.090987 Si\n0.157562 0.216789 0.402874 Si\n0.664800 0.725333 0.410682 Si\n0.727132 0.162173 0.590987 Si\n0.223887 0.658728 0.595387 Si\n0.216789 0.157562 0.902874 Si\n0.725333 0.664800 0.910682 Si\n0.187968 0.208681 0.054090 O\n0.688918 0.691370 0.061367 O\n0.994678 0.882394 0.099136 O\n0.491523 0.381360 0.110955 O\n0.618602 0.062562 0.161465 O\n0.130037 0.557283 0.157575 O\n0.315193 0.774103 0.170676 O\n0.816167 0.272646 0.168691 O\n0.310299 0.257259 0.319680 O\n0.825240 0.778157 0.344973 O\n0.114347 0.044505 0.346800 O\n0.630464 0.562191 0.334595 O\n0.991619 0.370851 0.381801 O\n0.495371 0.878215 0.382124 O\n0.694558 0.207622 0.438062 O\n0.185531 0.713108 0.443030 O\n0.208681 0.187968 0.554090 O\n0.691370 0.688918 0.561367 O\n0.882394 0.994678 0.599136 O\n0.381360 0.491523 0.610955 O\n0.557283 0.130037 0.657575 O\n0.062562 0.618602 0.661465 O\n0.272646 0.816167 0.668691 O\n0.774103 0.315193 0.670676 O\n0.257259 0.310299 0.819680 O\n0.778157 0.825240 0.844973 O\n0.044505 0.114347 0.846800 O\n0.562191 0.630464 0.834595 O\n0.370851 0.991619 0.881801 O\n0.878215 0.495371 0.882124 O\n0.713108 0.185531 0.943030 O\n0.207622 0.694558 0.938062 O\n",
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"formula_full": "Li10 Co8 Si8 O32",
"formula_reduced": "Li5Co4(SiO4)4",
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"updated_at": "2021-11-28T01:39:10.934000Z",
"spacegroup": 9
},
{
"id": "mp-1211818",
"created_at": "2022-09-04T14:48:21.735230Z",
"structure_string": "K4 H5 Se4 O16\n1.0\n7.661353 0.000000 0.000000\n0.662317 7.902327 0.000000\n0.446731 2.402439 7.583943\nK H Se O\n4 5 4 16\ndirect\n0.665043 0.188400 0.336723 K\n0.334957 0.811600 0.663277 K\n0.032529 0.746877 0.216680 K\n0.967471 0.253123 0.783320 K\n0.251708 0.424581 0.031350 H\n0.748292 0.575419 0.968650 H\n0.642814 0.012314 0.080705 H\n0.357186 0.987686 0.919295 H\n0.500000 0.500000 0.500000 H\n0.129330 0.218141 0.278852 Se\n0.870670 0.781859 0.721148 Se\n0.529618 0.721047 0.199347 Se\n0.470382 0.278953 0.800653 Se\n0.005462 0.269782 0.435259 O\n0.994538 0.730218 0.564741 O\n0.323189 0.098050 0.815561 O\n0.676811 0.901950 0.184439 O\n0.311458 0.095537 0.348200 O\n0.688542 0.904463 0.651800 O\n0.432542 0.641060 0.410942 O\n0.567458 0.358940 0.589058 O\n0.369360 0.797654 0.050554 O\n0.630640 0.202346 0.949446 O\n0.664038 0.555670 0.162776 O\n0.335962 0.444330 0.837224 O\n0.014496 0.136959 0.153761 O\n0.985504 0.863041 0.846239 O\n0.191181 0.431297 0.147223 O\n0.808819 0.568703 0.852777 O\n",
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],
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"formula_full": "K4 H5 Se4 O16",
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},
{
"id": "mp-759617",
"created_at": "2022-09-04T14:48:26.631606Z",
"structure_string": "Li10 Fe8 P8 O32\n1.0\n5.127871 6.741137 0.000000\n-5.127871 6.741137 0.000000\n0.000000 0.000155 10.387520\nLi Fe P O\n10 8 8 32\ndirect\n0.121919 0.067603 0.916325 Li\n0.758029 0.193148 0.844082 Li\n0.257638 0.692801 0.838690 Li\n0.760755 0.701700 0.653167 Li\n0.261296 0.198715 0.654111 Li\n0.067603 0.121919 0.416325 Li\n0.692801 0.257638 0.338690 Li\n0.193148 0.758029 0.344082 Li\n0.701700 0.760755 0.153167 Li\n0.198715 0.261296 0.154111 Li\n0.517141 0.940327 0.841871 Fe\n0.002025 0.455046 0.845230 Fe\n0.005920 0.936013 0.655658 Fe\n0.508380 0.451834 0.648701 Fe\n0.455046 0.002025 0.345230 Fe\n0.940327 0.517141 0.341871 Fe\n0.451834 0.508380 0.148701 Fe\n0.936013 0.005920 0.155658 Fe\n0.891872 0.823133 0.907619 P\n0.379435 0.315517 0.903276 P\n0.382949 0.822612 0.596055 P\n0.887154 0.321601 0.593894 P\n0.823133 0.891872 0.407619 P\n0.315517 0.379435 0.403276 P\n0.321601 0.887154 0.093894 P\n0.822612 0.382949 0.096055 P\n0.345826 0.857084 0.944725 O\n0.864523 0.340919 0.950420 O\n0.533494 0.171114 0.879603 O\n0.041519 0.672900 0.877891 O\n0.744023 0.791647 0.830395 O\n0.226252 0.264544 0.847474 O\n0.934661 0.982329 0.860790 O\n0.403157 0.468454 0.831687 O\n0.917231 0.477903 0.656107 O\n0.414720 0.977472 0.660362 O\n0.243373 0.768717 0.661905 O\n0.736094 0.282984 0.658826 O\n0.043467 0.176976 0.608527 O\n0.540967 0.676667 0.611086 O\n0.835727 0.849399 0.550605 O\n0.355442 0.347916 0.548238 O\n0.340919 0.864523 0.450420 O\n0.857084 0.345826 0.444725 O\n0.672900 0.041519 0.377891 O\n0.171114 0.533494 0.379603 O\n0.264544 0.226252 0.347474 O\n0.791647 0.744023 0.330395 O\n0.982329 0.934661 0.360790 O\n0.468454 0.403157 0.331687 O\n0.477903 0.917231 0.156107 O\n0.977472 0.414720 0.160362 O\n0.282984 0.736094 0.158826 O\n0.768717 0.243373 0.161905 O\n0.676667 0.540967 0.111086 O\n0.176976 0.043467 0.108527 O\n0.849399 0.835727 0.050605 O\n0.347916 0.355442 0.048238 O\n",
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{
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"structure_string": "Li5 Zn4 B4 O12\n1.0\n5.116352 0.000000 0.000000\n2.543374 4.440987 0.000000\n0.142050 0.218358 11.510612\nLi Zn B O\n5 4 4 12\ndirect\n0.024128 0.660376 0.839085 Li\n0.023634 0.638372 0.468648 Li\n0.969983 0.660658 0.284953 Li\n0.018674 0.312518 0.666509 Li\n0.011872 0.337020 0.080381 Li\n0.656896 0.014606 0.639222 Zn\n0.672367 0.314634 0.887898 Zn\n0.326690 0.998814 0.366283 Zn\n0.331213 0.687695 0.102189 Zn\n0.342902 0.990672 0.870373 B\n0.660999 0.330161 0.377909 B\n0.343316 0.670981 0.632909 B\n0.658552 0.012229 0.116112 B\n0.615866 0.973195 0.839426 O\n0.369344 0.579934 0.364181 O\n0.075860 0.654178 0.637994 O\n0.920945 0.732258 0.122472 O\n0.323729 0.944507 0.604339 O\n0.675717 0.266814 0.080338 O\n0.327904 0.734332 0.903584 O\n0.699952 0.038445 0.392108 O\n0.079689 0.269951 0.868032 O\n0.912428 0.370757 0.377520 O\n0.615564 0.413457 0.656129 O\n0.382976 0.035538 0.146004 O\n",
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{
"id": "mp-1177143",
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"structure_string": "Li5 Co4 B4 O12\n1.0\n5.111663 -0.015064 0.063710\n2.527455 4.371195 0.087073\n-0.040322 0.399045 11.673189\nLi Co B O\n5 4 4 12\ndirect\n0.322186 0.665621 0.331791 Li\n0.333327 0.660539 0.907607 Li\n0.662857 0.319311 0.159428 Li\n0.643569 0.350185 0.530668 Li\n0.628200 0.351130 0.719627 Li\n0.985446 0.671523 0.653832 Co\n0.317946 0.018611 0.097579 Co\n0.715856 0.942686 0.909448 Co\n0.016125 0.326979 0.341445 Co\n0.007740 0.337830 0.879343 B\n0.318600 0.010565 0.620380 B\n0.676399 0.981838 0.368256 B\n0.996706 0.670427 0.135121 B\n0.031047 0.269449 0.611246 O\n0.259144 0.080322 0.927195 O\n0.043568 0.580617 0.831560 O\n0.575038 0.043040 0.628441 O\n0.271563 0.660022 0.140871 O\n0.350086 0.718949 0.624326 O\n0.663886 0.267389 0.364697 O\n0.732270 0.354305 0.876266 O\n0.415844 0.972355 0.352859 O\n0.988567 0.400568 0.162968 O\n0.736515 0.939748 0.106807 O\n0.950916 0.720589 0.385441 O\n",
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