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{
"id": "mp-555791",
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"structure_string": "Si48 O96\n1.0\n-10.266919 10.266919 10.266919\n10.266919 -10.266919 10.266919\n10.266919 10.266919 -10.266919\nSi O\n48 96\ndirect\n0.652487 0.896189 0.401597 Si\n0.749110 0.347513 0.243702 Si\n0.243702 0.347513 0.749110 Si\n0.103811 0.347513 0.598403 Si\n0.756298 0.505409 0.103811 Si\n0.494591 0.243702 0.896189 Si\n0.505409 0.103811 0.756298 Si\n0.505409 0.401597 0.749110 Si\n0.401597 0.505409 0.749110 Si\n0.505409 0.756298 0.103811 Si\n0.749110 0.505409 0.401597 Si\n0.505409 0.749110 0.401597 Si\n0.598403 0.494591 0.250890 Si\n0.250890 0.494591 0.598403 Si\n0.347513 0.598403 0.103811 Si\n0.347513 0.749110 0.243702 Si\n0.103811 0.505409 0.756298 Si\n0.598403 0.103811 0.347513 Si\n0.896189 0.401597 0.652487 Si\n0.347513 0.103811 0.598403 Si\n0.896189 0.243702 0.494591 Si\n0.749110 0.243702 0.347513 Si\n0.896189 0.652487 0.401597 Si\n0.652487 0.250890 0.756298 Si\n0.243702 0.749110 0.347513 Si\n0.401597 0.749110 0.505409 Si\n0.401597 0.652487 0.896189 Si\n0.250890 0.652487 0.756298 Si\n0.347513 0.243702 0.749110 Si\n0.401597 0.896189 0.652487 Si\n0.243702 0.896189 0.494591 Si\n0.494591 0.896189 0.243702 Si\n0.896189 0.494591 0.243702 Si\n0.494591 0.598403 0.250890 Si\n0.756298 0.652487 0.250890 Si\n0.250890 0.598403 0.494591 Si\n0.749110 0.401597 0.505409 Si\n0.598403 0.250890 0.494591 Si\n0.250890 0.756298 0.652487 Si\n0.243702 0.494591 0.896189 Si\n0.494591 0.250890 0.598403 Si\n0.652487 0.401597 0.896189 Si\n0.756298 0.250890 0.652487 Si\n0.756298 0.103811 0.505409 Si\n0.598403 0.347513 0.103811 Si\n0.103811 0.598403 0.347513 Si\n0.652487 0.756298 0.250890 Si\n0.103811 0.756298 0.505409 Si\n0.514323 0.245677 0.514323 O\n0.835287 0.393214 0.228501 O\n0.755886 0.327795 0.428091 O\n0.349160 0.849160 0.698321 O\n0.428091 0.100296 0.672205 O\n0.571909 0.244114 0.672205 O\n0.327795 0.571909 0.899704 O\n0.164713 0.557927 0.393214 O\n0.500000 0.650840 0.349160 O\n0.244114 0.672205 0.571909 O\n0.349160 0.698321 0.849160 O\n0.500000 0.150840 0.849160 O\n0.268646 0.754323 0.268646 O\n0.835287 0.228501 0.393214 O\n0.000000 0.514323 0.268646 O\n0.731354 0.731354 0.245677 O\n0.571909 0.899704 0.327795 O\n0.442073 0.835287 0.606786 O\n0.500000 0.849160 0.150840 O\n0.327795 0.755886 0.428091 O\n0.731354 0.485677 0.000000 O\n0.349160 0.650840 0.500000 O\n0.393214 0.557927 0.164713 O\n0.228501 0.835287 0.393214 O\n0.899704 0.571909 0.327795 O\n0.268646 0.000000 0.514323 O\n0.835287 0.442073 0.606786 O\n0.428091 0.755886 0.327795 O\n0.849160 0.349160 0.698321 O\n0.849160 0.150840 0.500000 O\n0.244114 0.571909 0.672205 O\n0.485677 0.485677 0.754323 O\n0.849160 0.698321 0.349160 O\n0.100296 0.428091 0.672205 O\n0.349160 0.500000 0.650840 O\n0.268646 0.268646 0.754323 O\n0.650840 0.150840 0.301679 O\n0.835287 0.606786 0.442073 O\n0.428091 0.327795 0.755886 O\n0.754323 0.485677 0.485677 O\n0.000000 0.268646 0.514323 O\n0.606786 0.442073 0.835287 O\n0.606786 0.771499 0.164713 O\n0.672205 0.428091 0.100296 O\n0.771499 0.164713 0.606786 O\n0.500000 0.349160 0.650840 O\n0.268646 0.514323 0.000000 O\n0.100296 0.672205 0.428091 O\n0.514323 0.268646 0.000000 O\n0.485677 0.754323 0.485677 O\n0.698321 0.349160 0.849160 O\n0.606786 0.164713 0.771499 O\n0.771499 0.606786 0.164713 O\n0.150840 0.500000 0.849160 O\n0.557927 0.164713 0.393214 O\n0.485677 0.731354 0.000000 O\n0.393214 0.835287 0.228501 O\n0.650840 0.500000 0.349160 O\n0.571909 0.672205 0.244114 O\n0.150840 0.301679 0.650840 O\n0.442073 0.606786 0.835287 O\n0.301679 0.150840 0.650840 O\n0.514323 0.514323 0.245677 O\n0.301679 0.650840 0.150840 O\n0.571909 0.327795 0.899704 O\n0.327795 0.899704 0.571909 O\n0.164713 0.771499 0.606786 O\n0.164713 0.393214 0.557927 O\n0.731354 0.245677 0.731354 O\n0.849160 0.500000 0.150840 O\n0.606786 0.835287 0.442073 O\n0.393214 0.164713 0.557927 O\n0.731354 0.000000 0.485677 O\n0.557927 0.393214 0.164713 O\n0.672205 0.244114 0.571909 O\n0.755886 0.428091 0.327795 O\n0.428091 0.672205 0.100296 O\n0.698321 0.849160 0.349160 O\n0.327795 0.428091 0.755886 O\n0.650840 0.349160 0.500000 O\n0.000000 0.731354 0.485677 O\n0.245677 0.731354 0.731354 O\n0.164713 0.606786 0.771499 O\n0.754323 0.268646 0.268646 O\n0.000000 0.485677 0.731354 O\n0.393214 0.228501 0.835287 O\n0.899704 0.327795 0.571909 O\n0.672205 0.100296 0.428091 O\n0.650840 0.301679 0.150840 O\n0.228501 0.393214 0.835287 O\n0.150840 0.849160 0.500000 O\n0.245677 0.514323 0.514323 O\n0.485677 0.000000 0.731354 O\n0.150840 0.650840 0.301679 O\n0.514323 0.000000 0.268646 O\n0.672205 0.571909 0.244114 O\n",
"nsites": 144,
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"elements": [
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"chemical_system": "O-Si",
"density": 1.1062949814317262,
"density_atomic": 0.033264583772628344,
"volume": 4328.928357687431,
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"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1200.04148665,
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"updated_at": "2021-11-28T01:38:46.694000Z",
"spacegroup": 229
},
{
"id": "mp-1184743",
"created_at": "2022-09-04T14:48:15.040752Z",
"structure_string": "Gd1 Ho3\n1.0\n-2.504181 2.504181 5.077254\n2.504181 -2.504181 5.077254\n2.504181 2.504181 -5.077254\nGd Ho\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Ho\n0.250000 0.750000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n",
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"elements": [
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"density": 8.501658612026882,
"density_atomic": 0.03140795625648125,
"volume": 127.35626499653483,
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"formula_full": "Gd1 Ho3",
"formula_reduced": "GdHo3",
"formula_anonymous": "AB3",
"energy": -27.73417105,
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"updated_at": "2021-11-28T01:38:38.244000Z",
"spacegroup": 139
},
{
"id": "mp-1183647",
"created_at": "2022-09-04T14:48:15.050666Z",
"structure_string": "Cd1 Ag3\n1.0\n-2.093067 2.093067 4.262330\n2.093067 -2.093067 4.262330\n2.093067 2.093067 -4.262330\nCd Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.693437227262212,
"density_atomic": 0.05355335309192643,
"volume": 74.69186837160025,
"volume_molar": 11.245123624029217,
"formula_full": "Cd1 Ag3",
"formula_reduced": "CdAg3",
"formula_anonymous": "AB3",
"energy": -9.61561215,
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"updated_at": "2021-11-28T01:38:46.074000Z",
"spacegroup": 139
},
{
"id": "mp-865742",
"created_at": "2022-09-04T14:48:15.057456Z",
"structure_string": "Yb1 Cd1 Hg2\n1.0\n0.000000 3.634548 3.634548\n3.634548 0.000000 3.634548\n3.634548 3.634548 0.000000\nYb Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"elements": [
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"Hg"
],
"chemical_system": "Cd-Hg-Yb",
"density": 11.873842460457242,
"density_atomic": 0.04165611554599147,
"volume": 96.02431593948555,
"volume_molar": 14.45679867425734,
"formula_full": "Yb1 Cd1 Hg2",
"formula_reduced": "YbCdHg2",
"formula_anonymous": "ABC2",
"energy": -4.79927858,
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"updated_at": "2021-11-28T01:38:48.383000Z",
"spacegroup": 225
},
{
"id": "mp-752818",
"created_at": "2022-09-04T14:48:15.060853Z",
"structure_string": "Li4 Co7 O3 F13\n1.0\n4.362300 -4.365965 0.022035\n-4.285953 0.097144 -4.329894\n8.573370 4.236520 -4.431406\nLi Co O F\n4 7 3 13\ndirect\n0.840333 0.718098 0.061168 Li\n0.689462 0.779671 0.441000 Li\n0.313765 0.208120 0.559496 Li\n0.173844 0.295150 0.942417 Li\n0.228246 0.737223 0.249844 Co\n0.234427 0.235379 0.228846 Co\n0.981111 0.488292 0.499566 Co\n0.497852 0.008783 0.998706 Co\n0.770399 0.273088 0.252988 Co\n0.246435 0.753154 0.748518 Co\n0.741570 0.744661 0.750860 Co\n0.172728 0.909169 0.132972 O\n0.132263 0.378259 0.141657 O\n0.894817 0.603031 0.373783 O\n0.622007 0.902689 0.135696 F\n0.622279 0.373182 0.126922 F\n0.113447 0.869689 0.629029 F\n0.360149 0.589103 0.366063 F\n0.603965 0.848747 0.636476 F\n0.138178 0.417636 0.616013 F\n0.385695 0.133326 0.360059 F\n0.634685 0.403149 0.624633 F\n0.893241 0.119443 0.372314 F\n0.370363 0.632721 0.872796 F\n0.357299 0.092482 0.877429 F\n0.889594 0.652088 0.866267 F\n0.841843 0.083665 0.884480 F\n",
"nsites": 27,
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"elements": [
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"density": 3.783329889932974,
"density_atomic": 0.08366422323703403,
"volume": 322.7185881294172,
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"formula_full": "Li4 Co7 O3 F13",
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"formula_anonymous": "A3B4C7D13",
"energy": -159.00309153,
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"updated_at": "2021-11-28T01:38:41.567000Z",
"spacegroup": 1
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{
"id": "mp-756935",
"created_at": "2022-09-04T14:48:15.061888Z",
"structure_string": "Li12 Sb4 O12\n1.0\n-4.356842 4.356842 4.356842\n4.356842 -4.356842 4.356842\n4.356842 4.356842 -4.356842\nLi Sb O\n12 4 12\ndirect\n0.534310 0.289225 0.000000 Li\n0.534310 0.000000 0.289225 Li\n0.754914 0.465690 0.465690 Li\n0.289225 0.000000 0.534310 Li\n0.289225 0.534310 0.000000 Li\n0.710775 0.245086 0.710775 Li\n0.710775 0.710775 0.245086 Li\n0.465690 0.754914 0.465690 Li\n0.465690 0.465690 0.754914 Li\n0.000000 0.534310 0.289225 Li\n0.000000 0.289225 0.534310 Li\n0.245086 0.710775 0.710775 Li\n0.718452 0.000000 0.000000 Sb\n0.281548 0.281548 0.281548 Sb\n0.000000 0.718452 0.000000 Sb\n0.000000 0.000000 0.718452 Sb\n0.742723 0.237788 0.237788 O\n0.762212 0.504936 0.000000 O\n0.762212 0.000000 0.504936 O\n0.495064 0.495064 0.257277 O\n0.504936 0.762212 0.000000 O\n0.495064 0.257277 0.495064 O\n0.504936 0.000000 0.762212 O\n0.257277 0.495064 0.495064 O\n0.237788 0.237788 0.742723 O\n0.237788 0.742723 0.237788 O\n0.000000 0.504936 0.762212 O\n0.000000 0.762212 0.504936 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Li-O-Sb",
"density": 3.82660577658809,
"density_atomic": 0.08464135517734361,
"volume": 330.8075578578981,
"volume_molar": 7.114891706757523,
"formula_full": "Li12 Sb4 O12",
"formula_reduced": "Li3SbO3",
"formula_anonymous": "AB3C3",
"energy": -156.57472426,
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"updated_at": "2021-11-28T01:38:44.082000Z",
"spacegroup": 217
},
{
"id": "mp-1246987",
"created_at": "2022-09-04T14:48:15.064436Z",
"structure_string": "Zr2 Pb8 N8\n1.0\n6.903647 1.011140 -0.148492\n3.498652 7.096237 0.063073\n2.045009 3.317451 8.763230\nZr Pb N\n2 8 8\ndirect\n0.750075 0.811594 0.750193 Zr\n0.249925 0.188406 0.249807 Zr\n0.762250 0.615025 0.136846 Pb\n0.237750 0.384975 0.863154 Pb\n0.767594 0.292678 0.953080 Pb\n0.232406 0.707322 0.046920 Pb\n0.732452 0.513081 0.546813 Pb\n0.267548 0.486919 0.453187 Pb\n0.262584 0.986433 0.636625 Pb\n0.737416 0.013567 0.363375 Pb\n0.974249 0.576400 0.646367 N\n0.025751 0.423600 0.353633 N\n0.973321 0.726036 0.913638 N\n0.026679 0.273964 0.086362 N\n0.525868 0.697213 0.853782 N\n0.474132 0.302787 0.146218 N\n0.473316 0.887227 0.413252 N\n0.526684 0.112773 0.586748 N\n",
"nsites": 18,
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"elements": [
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"N"
],
"chemical_system": "N-Pb-Zr",
"density": 8.156335254516074,
"density_atomic": 0.045291432684526775,
"volume": 397.42615618669674,
"volume_molar": 13.29642363478907,
"formula_full": "Zr2 Pb8 N8",
"formula_reduced": "Zr(PbN)4",
"formula_anonymous": "AB4C4",
"energy": -114.73431085,
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"updated_at": "2021-11-28T01:40:04.840000Z",
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{
"id": "mp-696127",
"created_at": "2022-09-04T14:48:15.028988Z",
"structure_string": "Li20 Ge2 P4 Se24\n1.0\n9.287435 0.000000 0.000000\n0.000000 9.287435 0.000000\n0.000000 0.000000 13.368956\nLi Ge P Se\n20 2 4 24\ndirect\n0.230281 0.273591 0.294890 Li\n0.769719 0.726409 0.294890 Li\n0.273591 0.769719 0.794890 Li\n0.726409 0.230281 0.794890 Li\n0.230281 0.726409 0.294890 Li\n0.769719 0.273591 0.294890 Li\n0.273591 0.230281 0.794890 Li\n0.726409 0.769719 0.794890 Li\n0.000000 0.000000 0.941117 Li\n0.000000 0.000000 0.441117 Li\n0.500000 0.500000 0.546868 Li\n0.500000 0.500000 0.046868 Li\n0.258940 0.726181 0.035718 Li\n0.741060 0.273819 0.035718 Li\n0.273819 0.258940 0.535718 Li\n0.726181 0.741060 0.535718 Li\n0.273819 0.741060 0.535718 Li\n0.726181 0.258940 0.535718 Li\n0.258940 0.273819 0.035718 Li\n0.741060 0.726181 0.035718 Li\n0.500000 0.500000 0.801220 Ge\n0.500000 0.500000 0.301220 Ge\n0.000000 0.000000 0.685374 P\n0.000000 0.000000 0.185374 P\n0.000000 0.500000 0.503824 P\n0.500000 0.000000 0.003824 P\n0.000000 0.699485 0.409448 Se\n0.000000 0.300515 0.409448 Se\n0.300515 0.000000 0.909448 Se\n0.699485 0.000000 0.909448 Se\n0.500000 0.193948 0.101292 Se\n0.500000 0.806052 0.101292 Se\n0.193948 0.500000 0.601292 Se\n0.806052 0.500000 0.601292 Se\n0.000000 0.798289 0.092834 Se\n0.000000 0.201711 0.092834 Se\n0.201711 0.000000 0.592834 Se\n0.798289 0.000000 0.592834 Se\n0.500000 0.285498 0.402976 Se\n0.500000 0.714502 0.402976 Se\n0.285498 0.500000 0.902976 Se\n0.714502 0.500000 0.902976 Se\n0.000000 0.197320 0.779199 Se\n0.000000 0.802680 0.779199 Se\n0.802680 0.000000 0.279199 Se\n0.197320 0.000000 0.279199 Se\n0.500000 0.709756 0.697435 Se\n0.500000 0.290244 0.697435 Se\n0.709756 0.500000 0.197435 Se\n0.290244 0.500000 0.197435 Se\n",
"nsites": 50,
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"elements": [
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