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{
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{
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{
"id": "mp-1523189",
"created_at": "2022-09-04T14:39:08.876393Z",
"structure_string": "Sr4 Ca4 Sm4 Bi4 O24\n1.0\n8.504268 0.000000 0.000000\n0.000000 8.525243 0.000000\n0.000000 0.000000 8.549092\nSr Ca Sm Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.988856 0.198458 0.314013 O\n0.011144 0.801542 0.314013 O\n0.011144 0.198458 0.685987 O\n0.988856 0.801542 0.685987 O\n0.311032 0.990550 0.267891 O\n0.311032 0.009450 0.732109 O\n0.688968 0.009450 0.267891 O\n0.688968 0.990550 0.732109 O\n0.187366 0.212092 0.989802 O\n0.812634 0.212092 0.010198 O\n0.187366 0.787908 0.010198 O\n0.812634 0.787908 0.989802 O\n0.511144 0.301542 0.185987 O\n0.488856 0.698458 0.185987 O\n0.488856 0.301542 0.814013 O\n0.511144 0.698458 0.814013 O\n0.188968 0.509450 0.232109 O\n0.188968 0.490550 0.767891 O\n0.811032 0.490550 0.232109 O\n0.811032 0.509450 0.767891 O\n0.312634 0.287908 0.510198 O\n0.687366 0.287908 0.489802 O\n0.312634 0.712092 0.489802 O\n0.687366 0.712092 0.510198 O\n",
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"spacegroup": 48
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{
"id": "mp-1520168",
"created_at": "2022-09-04T14:39:08.762558Z",
"structure_string": "Na1 Ca1 Tb1 W1 O6\n1.0\n0.000000 -4.163277 -4.163277\n4.163277 0.000000 -4.163277\n4.163277 -4.163277 0.000000\nNa Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.733187 0.266813 0.266813 O\n0.266813 0.733187 0.733187 O\n0.733187 0.266813 0.733187 O\n0.266813 0.733187 0.266813 O\n0.733187 0.733187 0.266813 O\n0.266813 0.266813 0.733187 O\n",
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"density_atomic": 0.0692889663476263,
"volume": 144.32312281625747,
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"formula_full": "Na1 Ca1 Tb1 W1 O6",
"formula_reduced": "NaCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.89680778,
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"spacegroup": 216
},
{
"id": "mp-630773",
"created_at": "2022-09-04T14:39:09.336969Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n1.956869 -3.389396 0.000000\n1.956869 3.389396 0.000000\n0.000000 0.000000 25.361872\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 0.000000 0.246083 Cd\n0.000000 0.000000 0.753917 Cd\n0.666667 0.333333 0.397494 In\n0.333333 0.666667 0.602506 In\n0.666667 0.333333 0.897703 Ga\n0.333333 0.666667 0.102297 Ga\n0.666667 0.333333 0.557469 S\n0.333333 0.666667 0.697082 S\n0.666667 0.333333 0.065584 S\n0.333333 0.666667 0.442531 S\n0.666667 0.333333 0.810380 S\n0.666667 0.333333 0.302918 S\n0.333333 0.666667 0.189620 S\n0.333333 0.666667 0.934416 S\n",
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],
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"density": 4.197485818326552,
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"formula_full": "Cd2 In2 Ga2 S8",
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{
"id": "mp-770678",
"created_at": "2022-09-04T14:39:09.409539Z",
"structure_string": "Li8 Cr8 O28\n1.0\n8.370545 0.000000 0.000000\n0.000000 6.743033 0.000000\n0.000000 1.887607 9.442308\nLi Cr O\n8 8 28\ndirect\n0.619581 0.855341 0.964567 Li\n0.880419 0.855341 0.464567 Li\n0.617085 0.694716 0.685814 Li\n0.882915 0.694716 0.185814 Li\n0.117085 0.305284 0.814186 Li\n0.382915 0.305284 0.314186 Li\n0.119581 0.144659 0.535433 Li\n0.380419 0.144659 0.035433 Li\n0.984539 0.810699 0.816447 Cr\n0.515461 0.810699 0.316447 Cr\n0.245348 0.645854 0.530200 Cr\n0.254652 0.645854 0.030200 Cr\n0.745348 0.354146 0.969800 Cr\n0.754652 0.354146 0.469800 Cr\n0.484539 0.189301 0.683553 Cr\n0.015461 0.189301 0.183553 Cr\n0.577964 0.976817 0.744931 O\n0.371695 0.844462 0.990445 O\n0.874077 0.833522 0.952264 O\n0.922036 0.976817 0.244931 O\n0.128305 0.844462 0.490445 O\n0.625923 0.833522 0.452264 O\n0.873221 0.746248 0.692639 O\n0.371416 0.681710 0.650010 O\n0.131675 0.617122 0.879932 O\n0.639764 0.557438 0.909179 O\n0.626779 0.746248 0.192639 O\n0.128584 0.681710 0.150010 O\n0.368325 0.617122 0.379932 O\n0.860236 0.557438 0.409179 O\n0.139764 0.442562 0.590821 O\n0.631675 0.382878 0.620068 O\n0.871416 0.318290 0.849990 O\n0.373221 0.253752 0.807361 O\n0.360236 0.442562 0.090821 O\n0.868325 0.382878 0.120068 O\n0.628584 0.318290 0.349990 O\n0.126779 0.253752 0.307361 O\n0.374077 0.166478 0.547736 O\n0.871695 0.155538 0.509555 O\n0.077964 0.023183 0.755069 O\n0.125923 0.166478 0.047736 O\n0.628305 0.155538 0.009555 O\n0.422036 0.023183 0.255069 O\n",
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{
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{
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"elements": [
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"chemical_system": "C-N-Sr",
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"density_atomic": 0.058511370511690766,
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"volume_molar": 10.29225722681843,
"formula_full": "Sr4 C4 N8",
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},
{
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"created_at": "2022-09-04T14:39:12.177415Z",
"structure_string": "Mg6 Cd1 C1 O8\n1.0\n8.673091 -0.000000 0.000000\n0.000000 4.326448 0.000000\n0.000000 0.000000 4.326448\nMg Cd C O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251086 0.000000 0.500000 Mg\n0.748914 -0.000000 0.500000 Mg\n0.251086 0.500000 0.000000 Mg\n0.748914 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Cd\n0.000000 0.500000 0.500000 C\n0.265383 0.000000 -0.000000 O\n0.734617 -0.000000 0.000000 O\n0.249168 0.500000 0.500000 O\n0.750832 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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"elements": [
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],
"chemical_system": "C-Cd-Mg-O",
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"volume": 162.3442382211728,
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"formula_full": "Mg6 Cd1 C1 O8",
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}
]
}