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{
"id": "mp-1196763",
"created_at": "2022-09-04T14:42:14.755827Z",
"structure_string": "Mg4 B8 H32\n1.0\n-3.866614 3.866614 6.181558\n3.866614 -3.866614 6.181558\n3.866614 3.866614 -6.181558\nMg B H\n4 8 32\ndirect\n0.250000 0.250000 0.000000 Mg\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.592068 0.375000 0.717068 B\n0.092068 0.375000 0.217068 B\n0.657932 0.875000 0.282932 B\n0.157932 0.875000 0.782932 B\n0.625000 0.342068 0.217068 B\n0.625000 0.842068 0.717068 B\n0.125000 0.407932 0.782932 B\n0.125000 0.907932 0.282932 B\n0.606247 0.296986 0.813460 H\n0.106247 0.292787 0.309261 H\n0.266474 0.457213 0.313460 H\n0.766474 0.453014 0.809261 H\n0.483526 0.792787 0.186540 H\n0.983526 0.796986 0.690739 H\n0.143753 0.953014 0.686540 H\n0.643753 0.957213 0.190739 H\n0.703014 0.516474 0.309261 H\n0.707213 0.016474 0.813460 H\n0.542787 0.856247 0.809261 H\n0.546986 0.356247 0.313460 H\n0.207213 0.393753 0.690739 H\n0.203014 0.893753 0.186540 H\n0.046986 0.733526 0.190739 H\n0.042787 0.233526 0.686540 H\n0.492504 0.495755 0.750156 H\n0.992504 0.242348 0.996749 H\n0.004400 0.507652 0.250156 H\n0.504400 0.254245 0.496749 H\n0.745600 0.742348 0.249844 H\n0.245600 0.995755 0.003251 H\n0.257496 0.754245 0.749844 H\n0.757496 0.007652 0.503251 H\n0.504245 0.254400 0.996749 H\n0.757652 0.754400 0.750156 H\n0.492348 0.742504 0.496749 H\n0.745755 0.242504 0.250156 H\n0.257652 0.507496 0.003251 H\n0.004245 0.007496 0.249844 H\n0.245755 0.995600 0.503251 H\n0.992348 0.495600 0.749844 H\n",
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{
"id": "mp-1143",
"created_at": "2022-09-04T14:47:28.577049Z",
"structure_string": "Al4 O6\n1.0\n4.586845 -2.402514 0.000000\n4.586845 2.402514 0.000000\n3.328448 0.000000 3.966441\nAl O\n4 6\ndirect\n0.147904 0.147904 0.147904 Al\n0.352096 0.352096 0.352096 Al\n0.647904 0.647904 0.647904 Al\n0.852096 0.852096 0.852096 Al\n0.556146 0.943854 0.250000 O\n0.750000 0.443854 0.056146 O\n0.250000 0.556146 0.943854 O\n0.943854 0.250000 0.556146 O\n0.056146 0.750000 0.443854 O\n0.443854 0.056146 0.750000 O\n",
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"formula_full": "Al4 O6",
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"spacegroup": 167
},
{
"id": "mp-1208522",
"created_at": "2022-09-04T14:46:19.965884Z",
"structure_string": "Tb12 Tl4 F40\n1.0\n-4.169773 -7.222258 0.000000\n-4.169773 7.222258 0.000000\n0.000000 0.000000 -13.599566\nTb Tl F\n12 4 40\ndirect\n0.173989 0.347978 0.726712 Tb\n0.173989 0.826011 0.726712 Tb\n0.826011 0.652022 0.226712 Tb\n0.652022 0.826011 0.726712 Tb\n0.826011 0.173989 0.226712 Tb\n0.347978 0.173989 0.226712 Tb\n0.505891 0.011782 0.985104 Tb\n0.505891 0.494109 0.985104 Tb\n0.494109 0.988218 0.485104 Tb\n0.988218 0.494109 0.985104 Tb\n0.494109 0.505891 0.485104 Tb\n0.011782 0.505891 0.485104 Tb\n0.666667 0.333333 0.731482 Tl\n0.333333 0.666667 0.231482 Tl\n0.000000 0.000000 0.993618 Tl\n0.000000 0.000000 0.493618 Tl\n0.185504 0.371007 0.549494 F\n0.185504 0.814496 0.549494 F\n0.814496 0.628993 0.049494 F\n0.628993 0.814496 0.549494 F\n0.814496 0.185504 0.049494 F\n0.371007 0.185504 0.049494 F\n0.666667 0.333333 0.940761 F\n0.333333 0.666667 0.440761 F\n0.666667 0.333333 0.274548 F\n0.333333 0.666667 0.774548 F\n0.776817 0.553634 0.520183 F\n0.776817 0.223183 0.520183 F\n0.223183 0.446366 0.020183 F\n0.446366 0.223183 0.520183 F\n0.223183 0.776817 0.020183 F\n0.553634 0.776817 0.020183 F\n0.891195 0.782389 0.691397 F\n0.891195 0.108805 0.691397 F\n0.108805 0.217611 0.191397 F\n0.217611 0.108805 0.691397 F\n0.108805 0.891195 0.191397 F\n0.782389 0.891195 0.191397 F\n0.660200 0.663447 0.854377 F\n0.003247 0.339800 0.854377 F\n0.339800 0.336553 0.354377 F\n0.003247 0.663447 0.854377 F\n0.336553 0.996753 0.854377 F\n0.996753 0.660200 0.354377 F\n0.336553 0.339800 0.854377 F\n0.996753 0.336553 0.354377 F\n0.663447 0.003247 0.354377 F\n0.663447 0.660200 0.354377 F\n0.660200 0.996753 0.854377 F\n0.339800 0.003247 0.354377 F\n0.477989 0.955977 0.659853 F\n0.477989 0.522011 0.659853 F\n0.522011 0.044023 0.159853 F\n0.044023 0.522011 0.659853 F\n0.522011 0.477989 0.159853 F\n0.955977 0.477989 0.159853 F\n",
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],
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"density": 7.064123353152852,
"density_atomic": 0.06836716492526528,
"volume": 819.1066583090832,
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"formula_full": "Tb12 Tl4 F40",
"formula_reduced": "Tb3TlF10",
"formula_anonymous": "AB3C10",
"energy": -373.206565,
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"updated_at": "2021-11-28T01:37:22.765000Z",
"spacegroup": 186
},
{
"id": "mp-1111114",
"created_at": "2022-09-04T14:39:16.830530Z",
"structure_string": "K2 Rb1 Sc1 F6\n1.0\n0.000000 4.669022 4.669022\n4.669022 0.000000 4.669022\n4.669022 4.669022 0.000000\nK Rb Sc F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.782503 0.217497 0.217497 F\n0.217497 0.217497 0.782503 F\n0.217497 0.782503 0.782503 F\n0.217497 0.782503 0.217497 F\n0.782503 0.217497 0.782503 F\n0.782503 0.782503 0.217497 F\n",
"nsites": 10,
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"elements": [
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"density": 2.6316016524290426,
"density_atomic": 0.049123832681276215,
"volume": 203.56717817361078,
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"formula_full": "K2 Rb1 Sc1 F6",
"formula_reduced": "K2RbScF6",
"formula_anonymous": "ABC2D6",
"energy": -55.93506475,
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"updated_at": "2021-11-28T01:34:37.354000Z",
"spacegroup": 225
},
{
"id": "mp-546794",
"created_at": "2022-09-04T14:42:39.477672Z",
"structure_string": "Si2 O4\n1.0\n-2.528150 2.528150 3.686976\n2.528150 -2.528150 3.686976\n2.528150 2.528150 -3.686976\nSi O\n2 4\ndirect\n0.750000 0.250000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.787034 0.625000 0.662034 O\n0.875000 0.212966 0.837966 O\n0.962966 0.125000 0.337966 O\n0.375000 0.037034 0.162034 O\n",
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"volume": 94.26185405895745,
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"formula_full": "Si2 O4",
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"updated_at": "2021-11-28T01:35:50.433000Z",
"spacegroup": 122
},
{
"id": "mp-13725",
"created_at": "2022-09-04T14:48:21.737632Z",
"structure_string": "Li6 P2 O8\n1.0\n4.922448 0.000000 0.000000\n0.000000 5.296402 0.000000\n0.000000 0.000000 6.176136\nLi P O\n6 2 8\ndirect\n0.509417 0.844520 0.000000 Li\n0.009417 0.155480 0.500000 Li\n0.508363 0.326434 0.252873 Li\n0.008363 0.673566 0.247127 Li\n0.008363 0.673566 0.752873 Li\n0.508363 0.326434 0.747127 Li\n0.501420 0.824261 0.500000 P\n0.001420 0.175739 0.000000 P\n0.107010 0.313509 0.792862 O\n0.602126 0.103508 0.500000 O\n0.185191 0.818396 0.500000 O\n0.685191 0.181604 0.000000 O\n0.607010 0.686491 0.292862 O\n0.107010 0.313509 0.207138 O\n0.102126 0.896492 0.000000 O\n0.607010 0.686491 0.707138 O\n",
"nsites": 16,
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"elements": [
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"density": 2.388292851512727,
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"volume": 161.01966864845164,
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"formula_full": "Li6 P2 O8",
"formula_reduced": "Li3PO4",
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{
"id": "mp-1209261",
"created_at": "2022-09-04T14:45:55.569539Z",
"structure_string": "Rb2 Ca2 Zr2 F14\n1.0\n-3.495936 -5.683190 0.000000\n-3.495936 5.683190 0.000000\n0.000000 0.000000 -8.662262\nRb Ca Zr F\n2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.309361 0.690639 0.750000 Ca\n0.690639 0.309361 0.250000 Ca\n0.692823 0.307177 0.750000 Zr\n0.307177 0.692823 0.250000 Zr\n0.510322 0.489678 0.750000 F\n0.489678 0.510322 0.250000 F\n0.699994 0.300006 0.987070 F\n0.300006 0.699994 0.012930 F\n0.300006 0.699994 0.487070 F\n0.699994 0.300006 0.512930 F\n0.671610 0.978075 0.750000 F\n0.328390 0.021925 0.250000 F\n0.021925 0.328390 0.750000 F\n0.978075 0.671610 0.250000 F\n0.348972 0.063897 0.750000 F\n0.651028 0.936103 0.250000 F\n0.936103 0.651028 0.750000 F\n0.063897 0.348972 0.250000 F\n",
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{
"id": "mp-1212068",
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"structure_string": "Ho2 Zr2 F14\n1.0\n0.000000 -5.700595 0.000000\n-5.961916 0.000000 1.352384\n-0.077846 0.000000 -8.282684\nHo Zr F\n2 2 14\ndirect\n0.699485 0.653864 0.683342 Ho\n0.199485 0.346136 0.316658 Ho\n0.709201 0.812342 0.224032 Zr\n0.209201 0.187658 0.775968 Zr\n0.886178 0.449941 0.475479 F\n0.386178 0.550059 0.524521 F\n0.426343 0.919077 0.764252 F\n0.926343 0.080923 0.235748 F\n0.939406 0.961988 0.762238 F\n0.439406 0.038012 0.237762 F\n0.993745 0.456901 0.786305 F\n0.493745 0.543099 0.213695 F\n0.703533 0.755561 0.973297 F\n0.203533 0.244439 0.026703 F\n0.711942 0.859596 0.476118 F\n0.211942 0.140404 0.523882 F\n0.506526 0.380374 0.780417 F\n0.006526 0.619626 0.219583 F\n",
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{
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"structure_string": "Cs3 Ga1 F6\n1.0\n0.000000 4.781309 4.781309\n4.781309 0.000000 4.781309\n4.781309 4.781309 0.000000\nCs Ga F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ga\n0.797405 0.202595 0.202595 F\n0.202595 0.202595 0.797405 F\n0.202595 0.797405 0.797405 F\n0.202595 0.797405 0.202595 F\n0.797405 0.202595 0.797405 F\n0.797405 0.797405 0.202595 F\n",
"nsites": 10,
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{
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