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{
"id": "mp-1215707",
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"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Li6 Cu6 P6 O24\n1.0\n6.373588 3.829812 0.000000\n-6.373588 3.829812 0.000000\n0.000000 0.489479 9.460306\nLi Cu P O\n6 6 6 24\ndirect\n0.250653 0.048777 0.250793 Li\n0.794162 0.742147 0.258303 Li\n0.218331 0.958602 0.749153 Li\n0.958602 0.218331 0.249153 Li\n0.048777 0.250653 0.750793 Li\n0.742147 0.794162 0.758303 Li\n0.449452 0.399056 0.465937 Cu\n0.592027 0.020579 0.458211 Cu\n0.943870 0.524826 0.480914 Cu\n0.020579 0.592027 0.958211 Cu\n0.524826 0.943870 0.980914 Cu\n0.399056 0.449452 0.965937 Cu\n0.658056 0.332690 0.172844 P\n0.998643 0.000153 0.003507 P\n0.000153 0.998643 0.503507 P\n0.678244 0.337310 0.772983 P\n0.332690 0.658056 0.672844 P\n0.337310 0.678244 0.272983 P\n0.221827 0.123655 0.441085 O\n0.446502 0.292054 0.120848 O\n0.510800 0.120034 0.821310 O\n0.628635 0.504824 0.827358 O\n0.827492 0.547516 0.122930 O\n0.643850 0.324940 0.341780 O\n0.995708 0.997464 0.165633 O\n0.997464 0.995708 0.665633 O\n0.694337 0.354588 0.607546 O\n0.905187 0.782059 0.445086 O\n0.712370 0.166197 0.128132 O\n0.111597 0.880570 0.947857 O\n0.886778 0.373438 0.827681 O\n0.880570 0.111597 0.447857 O\n0.166197 0.712370 0.628132 O\n0.373438 0.886778 0.327681 O\n0.120034 0.510800 0.321310 O\n0.292054 0.446502 0.620848 O\n0.324940 0.643850 0.841780 O\n0.354588 0.694337 0.107546 O\n0.123655 0.221827 0.941085 O\n0.547516 0.827492 0.622930 O\n0.504824 0.628635 0.327358 O\n0.782059 0.905187 0.945086 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Li6 Cu6 P6 O24",
"formula_reduced": "LiCuPO4",
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"spacegroup": 9
},
{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
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"elements": [
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"density": 2.6462096175709386,
"density_atomic": 0.05678485492396821,
"volume": 986.1784462596746,
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"formula_full": "Mo8 N12 O16 F20",
"formula_reduced": "Mo2N3O4F5",
"formula_anonymous": "A2B3C4D5",
"energy": -333.33249751,
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"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 58
},
{
"id": "mp-1039180",
"created_at": "2022-09-04T14:39:10.964277Z",
"structure_string": "Mg1 Al3\n1.0\n0.000000 3.302614 3.302614\n3.302614 0.000000 3.302614\n3.302614 3.302614 0.000000\nMg Al\n1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n",
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},
{
"id": "mp-1200816",
"created_at": "2022-09-04T14:39:05.642953Z",
"structure_string": "Gd12 Ga42 Co14\n1.0\n0.000000 0.000000 4.188987\n16.750687 0.000000 0.000000\n0.000000 16.750687 0.000000\nGd Ga Co\n12 42 14\ndirect\n0.500000 0.107871 0.607871 Gd\n0.500000 0.892129 0.392129 Gd\n0.500000 0.392129 0.107871 Gd\n0.500000 0.607871 0.892129 Gd\n-0.000000 0.658032 0.587088 Gd\n0.000000 0.341968 0.412912 Gd\n-0.000000 0.841968 0.087088 Gd\n0.000000 0.158032 0.912912 Gd\n-0.000000 0.587088 0.341968 Gd\n0.000000 0.412912 0.658032 Gd\n0.000000 0.087088 0.158032 Gd\n-0.000000 0.912912 0.841968 Gd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n-0.000000 0.320089 0.820089 Ga\n0.000000 0.679911 0.179911 Ga\n-0.000000 0.179911 0.320089 Ga\n0.000000 0.820089 0.679911 Ga\n0.500000 0.426174 0.926174 Ga\n0.500000 0.573826 0.073826 Ga\n0.500000 0.073826 0.426174 Ga\n0.500000 0.926174 0.573826 Ga\n-0.000000 0.574700 0.757301 Ga\n0.000000 0.425300 0.242699 Ga\n-0.000000 0.925300 0.257301 Ga\n0.000000 0.074700 0.742699 Ga\n0.000000 0.757301 0.425300 Ga\n-0.000000 0.242699 0.574700 Ga\n-0.000000 0.257301 0.074700 Ga\n0.000000 0.742699 0.925300 Ga\n0.500000 0.531920 0.610853 Ga\n0.500000 0.468080 0.389147 Ga\n0.500000 0.968080 0.110853 Ga\n0.500000 0.031920 0.889147 Ga\n0.500000 0.610853 0.468080 Ga\n0.500000 0.389147 0.531920 Ga\n0.500000 0.110853 0.031920 Ga\n0.500000 0.889147 0.968080 Ga\n0.500000 0.679484 0.709740 Ga\n0.500000 0.320516 0.290260 Ga\n0.500000 0.820516 0.209740 Ga\n0.500000 0.179484 0.790260 Ga\n0.500000 0.709740 0.320516 Ga\n0.500000 0.290260 0.679484 Ga\n0.500000 0.209740 0.179484 Ga\n0.500000 0.790260 0.820516 Ga\n0.500000 0.772074 0.543589 Ga\n0.500000 0.227926 0.456411 Ga\n0.500000 0.727926 0.043589 Ga\n0.500000 0.272074 0.956411 Ga\n0.500000 0.543589 0.227926 Ga\n0.500000 0.456411 0.772074 Ga\n0.500000 0.043589 0.272074 Ga\n0.500000 0.956411 0.727926 Ga\n0.000000 0.218466 0.718466 Co\n-0.000000 0.781534 0.281534 Co\n0.000000 0.281534 0.218466 Co\n-0.000000 0.718466 0.781534 Co\n-0.000000 0.963330 0.648014 Co\n0.000000 0.036670 0.351986 Co\n-0.000000 0.536670 0.148014 Co\n0.000000 0.463330 0.851986 Co\n-0.000000 0.648014 0.036670 Co\n0.000000 0.351986 0.963330 Co\n0.000000 0.148014 0.463330 Co\n-0.000000 0.851986 0.536670 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 0.000000 Co\n",
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},
{
"id": "mp-1216419",
"created_at": "2022-09-04T14:39:09.349318Z",
"structure_string": "Yb16 Sb8 S45\n1.0\n12.377764 5.609533 0.000000\n-12.377764 5.609533 0.000000\n0.000000 5.501718 13.099478\nYb Sb S\n16 8 45\ndirect\n0.503337 0.659308 0.839557 Yb\n0.005506 0.164114 0.830694 Yb\n0.835886 0.994494 0.169306 Yb\n0.340692 0.496663 0.160443 Yb\n0.908552 0.252404 0.339291 Yb\n0.407211 0.751323 0.339357 Yb\n0.248677 0.592789 0.660643 Yb\n0.747596 0.091448 0.660709 Yb\n0.994494 0.835886 0.169306 Yb\n0.496663 0.340692 0.160443 Yb\n0.659308 0.503337 0.839557 Yb\n0.164114 0.005506 0.830694 Yb\n0.592789 0.248677 0.660643 Yb\n0.091448 0.747596 0.660709 Yb\n0.252404 0.908552 0.339291 Yb\n0.751323 0.407211 0.339357 Yb\n0.811994 0.312160 0.814735 Sb\n0.312160 0.811994 0.814735 Sb\n0.188006 0.687840 0.185265 Sb\n0.687840 0.188006 0.185265 Sb\n0.125685 0.125685 0.315612 Sb\n0.623670 0.623670 0.315890 Sb\n0.376330 0.376330 0.684110 Sb\n0.874315 0.874315 0.684388 Sb\n0.951845 0.225096 0.001221 S\n0.440012 0.734243 0.003083 S\n0.265757 0.559988 0.996917 S\n0.774904 0.048155 0.998779 S\n0.807529 0.013065 0.502237 S\n0.307581 0.512759 0.502449 S\n0.487241 0.692419 0.497551 S\n0.986935 0.192471 0.497763 S\n0.559988 0.265757 0.996917 S\n0.048155 0.774904 0.998779 S\n0.225096 0.951845 0.001221 S\n0.734243 0.440012 0.003083 S\n0.692419 0.487241 0.497551 S\n0.192471 0.986935 0.497763 S\n0.013065 0.807529 0.502237 S\n0.512759 0.307581 0.502449 S\n0.818476 0.475479 0.704450 S\n0.320296 0.976080 0.702246 S\n0.023920 0.679704 0.297754 S\n0.524521 0.181524 0.295550 S\n0.226630 0.069926 0.205323 S\n0.725731 0.569254 0.205569 S\n0.430746 0.274269 0.794431 S\n0.930074 0.773370 0.794677 S\n0.679704 0.023920 0.297754 S\n0.181524 0.524521 0.295550 S\n0.475479 0.818476 0.704450 S\n0.976080 0.320296 0.702246 S\n0.274269 0.430746 0.794431 S\n0.773370 0.930074 0.794677 S\n0.069926 0.226630 0.205323 S\n0.569254 0.725731 0.205569 S\n0.594563 0.094177 0.815106 S\n0.094177 0.594563 0.815106 S\n0.405437 0.905823 0.184894 S\n0.905823 0.405437 0.184894 S\n0.841911 0.841911 0.316751 S\n0.343337 0.343337 0.314803 S\n0.656663 0.656663 0.685197 S\n0.158089 0.158089 0.683249 S\n0.909270 0.909270 0.002474 S\n0.090730 0.090730 0.997526 S\n0.500000 0.500000 0.000000 S\n0.749995 0.250005 0.500000 S\n0.250005 0.749995 0.500000 S\n",
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},
{
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