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{
"id": "mp-1078667",
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"structure_string": "Ge2 H8\n1.0\n3.802146 3.260503 0.000000\n-3.802146 3.260503 0.000000\n0.000000 0.275708 4.727461\nGe H\n2 8\ndirect\n0.385651 0.614349 0.250000 Ge\n0.614349 0.385651 0.750000 Ge\n0.054418 0.869203 0.694207 H\n0.130797 0.945582 0.805793 H\n0.945582 0.130797 0.305793 H\n0.869203 0.054418 0.194207 H\n0.596991 0.689057 0.595669 H\n0.310943 0.403009 0.904331 H\n0.403009 0.310943 0.404331 H\n0.689057 0.596991 0.095669 H\n",
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{
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"structure_string": "Na6 Er2 Br12\n1.0\n7.716724 0.000000 0.000000\n0.000000 7.400038 0.000000\n0.000000 7.379236 10.846018\nNa Er Br\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.440843 0.242887 0.743632 Na\n0.559157 0.757113 0.256368 Na\n0.940843 0.757113 0.756368 Na\n0.059157 0.242887 0.243632 Na\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.696714 0.905855 0.922652 Br\n0.303286 0.094145 0.077348 Br\n0.196714 0.094145 0.577348 Br\n0.803286 0.905855 0.422652 Br\n0.062366 0.370184 0.760908 Br\n0.937634 0.629816 0.239092 Br\n0.562366 0.629816 0.739092 Br\n0.437634 0.370184 0.260908 Br\n0.178995 0.751038 0.937271 Br\n0.821005 0.248962 0.062729 Br\n0.678995 0.248962 0.562729 Br\n0.321005 0.751038 0.437271 Br\n",
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"spacegroup": 14
},
{
"id": "mp-17493",
"created_at": "2022-09-04T14:41:45.508868Z",
"structure_string": "Be6 Cd8 Si6 S2 O24\n1.0\n8.560420 0.000000 0.000000\n0.000000 8.560420 0.000000\n0.000000 0.000000 8.560420\nBe Cd Si S O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.329406 0.670594 0.329406 Cd\n0.670594 0.329406 0.329406 Cd\n0.829406 0.829406 0.170594 Cd\n0.170594 0.829406 0.829406 Cd\n0.829406 0.170594 0.829406 Cd\n0.670594 0.670594 0.670594 Cd\n0.170594 0.170594 0.170594 Cd\n0.329406 0.329406 0.670594 Cd\n0.750000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.855986 0.429226 0.856151 O\n0.855986 0.570774 0.143849 O\n0.429226 0.856151 0.855986 O\n0.570774 0.856151 0.144014 O\n0.856151 0.855986 0.429226 O\n0.143849 0.144014 0.429226 O\n0.355986 0.356151 0.929226 O\n0.144014 0.429226 0.143849 O\n0.144014 0.570774 0.856151 O\n0.570774 0.143849 0.855986 O\n0.429226 0.143849 0.144014 O\n0.856151 0.144014 0.570774 O\n0.143849 0.855986 0.570774 O\n0.929226 0.355986 0.356151 O\n0.356151 0.929226 0.355986 O\n0.643849 0.070774 0.355986 O\n0.929226 0.644014 0.643849 O\n0.643849 0.929226 0.644014 O\n0.070774 0.644014 0.356151 O\n0.070774 0.355986 0.643849 O\n0.356151 0.070774 0.644014 O\n0.355986 0.643849 0.070774 O\n0.644014 0.356151 0.070774 O\n0.644014 0.643849 0.929226 O\n",
"nsites": 46,
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"density": 4.155857804622234,
"density_atomic": 0.0733284681709179,
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"formula_full": "Be6 Cd8 Si6 S2 O24",
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"spacegroup": 218
},
{
"id": "mp-1033104",
"created_at": "2022-09-04T14:41:45.549050Z",
"structure_string": "Mg6 Al1 Zn1 O8\n1.0\n8.579798 0.000000 0.000000\n-0.000000 4.304473 0.000000\n0.000000 0.000000 4.304473\nMg Al Zn O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250802 -0.000000 0.500000 Mg\n0.749198 0.000000 0.500000 Mg\n0.250802 0.500000 0.000000 Mg\n0.749198 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Al\n0.000000 0.500000 0.500000 Zn\n0.237266 0.000000 0.000000 O\n0.762734 0.000000 -0.000000 O\n0.261584 0.500000 0.500000 O\n0.738416 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"chemical_system": "Al-Mg-O-Zn",
"density": 3.825331379763555,
"density_atomic": 0.10064748879929053,
"volume": 158.97068263577765,
"volume_molar": 5.983398922162131,
"formula_full": "Mg6 Al1 Zn1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -97.6322099,
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"updated_at": "2021-11-28T01:35:25.357000Z",
"spacegroup": 123
},
{
"id": "mp-1224817",
"created_at": "2022-09-04T14:41:45.653363Z",
"structure_string": "Gd4 Zr4 O14\n1.0\n-3.637671 3.828675 5.355380\n3.637671 -3.828675 5.355380\n3.637671 3.828675 -5.355380\nGd Zr O\n4 4 14\ndirect\n0.000000 0.000000 0.500000 Gd\n0.000000 0.500000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Zr\n0.363374 0.110831 0.715597 O\n0.895235 0.110831 0.247457 O\n0.871129 0.621129 0.250000 O\n0.895235 0.647777 0.784403 O\n0.363374 0.647777 0.252543 O\n0.330917 0.080917 0.250000 O\n0.636626 0.889169 0.284403 O\n0.104765 0.889169 0.752543 O\n0.128871 0.378871 0.750000 O\n0.104765 0.352223 0.215597 O\n0.636626 0.352223 0.747457 O\n0.669083 0.919083 0.750000 O\n0.633133 0.383133 0.250000 O\n0.366867 0.616867 0.750000 O\n",
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"formula_full": "Gd4 Zr4 O14",
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{
"id": "mp-510062",
"created_at": "2022-09-04T14:41:45.596619Z",
"structure_string": "Cs2 Sm2 Cd2 Se6\n1.0\n2.181376 -8.184808 0.000000\n2.181376 8.184808 0.000000\n0.000000 0.000000 11.385919\nCs Sm Cd Se\n2 2 2 6\ndirect\n0.256853 0.743147 0.750000 Cs\n0.743147 0.256853 0.250000 Cs\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.540387 0.459613 0.750000 Cd\n0.459613 0.540387 0.250000 Cd\n0.619059 0.380941 0.951041 Se\n0.380941 0.619059 0.048959 Se\n0.380941 0.619059 0.451041 Se\n0.619059 0.380941 0.548959 Se\n0.940377 0.059623 0.750000 Se\n0.059623 0.940377 0.250000 Se\n",
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"volume": 406.5716687805346,
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"formula_full": "Cs2 Sm2 Cd2 Se6",
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"spacegroup": 63
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{
"id": "mp-1520511",
"created_at": "2022-09-04T14:41:45.369342Z",
"structure_string": "Sr2 Hf1 Sn1 O6\n1.0\n0.000000 -4.123488 -4.123488\n4.123488 0.000000 -4.123488\n4.123488 -4.123488 0.000000\nSr Hf Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.750041 0.249959 0.249959 O\n0.249959 0.750041 0.750041 O\n0.750041 0.249959 0.750041 O\n0.249959 0.750041 0.249959 O\n0.750041 0.750041 0.249959 O\n0.249959 0.249959 0.750041 O\n",
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{
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"structure_string": "Li4 Ti3 V3 Sn2 O16\n1.0\n3.005595 5.207744 0.000000\n-3.005595 5.207744 0.000000\n0.000000 0.134723 9.857284\nLi Ti V Sn O\n4 3 3 2 16\ndirect\n0.665696 0.665696 0.104429 Li\n0.998032 0.998032 0.006805 Li\n0.002596 0.002596 0.508660 Li\n0.332483 0.332483 0.602450 Li\n0.341644 0.833424 0.784866 Ti\n0.833424 0.341644 0.784866 Ti\n0.170228 0.170228 0.282474 Ti\n0.824351 0.824351 0.788095 V\n0.170663 0.659444 0.286881 V\n0.659444 0.170663 0.286881 V\n0.669251 0.669251 0.506289 Sn\n0.338243 0.338243 0.009745 Sn\n0.326609 0.844431 0.398954 O\n0.518460 0.518460 0.666301 O\n0.651665 0.651665 0.897396 O\n0.005385 0.005385 0.695285 O\n0.003951 0.003951 0.191993 O\n0.844431 0.326609 0.398954 O\n0.504832 0.963903 0.656720 O\n0.963903 0.504832 0.656720 O\n0.165527 0.165527 0.896107 O\n0.842838 0.842838 0.402844 O\n0.034721 0.473416 0.160341 O\n0.473416 0.034721 0.160341 O\n0.326509 0.326509 0.393891 O\n0.169211 0.678740 0.900726 O\n0.482713 0.482713 0.162550 O\n0.678740 0.169211 0.900726 O\n",
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"formula_full": "Li4 Ti3 V3 Sn2 O16",
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"spacegroup": 8
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{
"id": "mp-1208425",
"created_at": "2022-09-04T14:41:45.635193Z",
"structure_string": "Tl4 Br16 N4\n1.0\n7.410141 0.000000 0.000000\n0.000000 10.300195 0.000000\n0.000000 0.000000 13.250394\nTl Br N\n4 16 4\ndirect\n0.250000 0.000000 0.644257 Tl\n0.750000 0.000000 0.355743 Tl\n0.250000 0.500000 0.855743 Tl\n0.750000 0.500000 0.144257 Tl\n0.071381 0.193834 0.564503 Br\n0.928619 0.806166 0.435497 Br\n0.428619 0.806166 0.564503 Br\n0.428619 0.693834 0.935497 Br\n0.571381 0.193834 0.435497 Br\n0.571381 0.306166 0.064503 Br\n0.071381 0.306166 0.935497 Br\n0.928619 0.693834 0.064503 Br\n0.000041 0.112972 0.199594 Br\n0.999959 0.887028 0.800406 Br\n0.499959 0.887028 0.199594 Br\n0.499959 0.612972 0.300406 Br\n0.500041 0.112972 0.800406 Br\n0.500041 0.387028 0.699594 Br\n0.000041 0.387028 0.300406 Br\n0.999959 0.612972 0.699594 Br\n0.142732 0.250000 0.250000 N\n0.857268 0.750000 0.750000 N\n0.357268 0.750000 0.250000 N\n0.642732 0.250000 0.750000 N\n",
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{
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{
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{
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"structure_string": "Ca2 Tb1 Sb1 O6\n1.0\n0.000000 -4.170629 -4.170629\n4.170629 -0.000000 -4.170629\n4.170629 -4.170629 -0.000000\nCa Tb Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Sb\n0.762964 0.237036 0.237036 O\n0.237036 0.762964 0.762964 O\n0.762964 0.237036 0.762964 O\n0.237036 0.762964 0.237036 O\n0.762964 0.762964 0.237036 O\n0.237036 0.237036 0.762964 O\n",
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}