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{
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{
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"created_at": "2022-09-04T14:38:16.021822Z",
"updated_at": "2022-09-04T14:38:16.021846Z",
"structure_string": "Rb4 B4 S12\n1.0\n5.799129 -0.018156 0.000000\n-2.031175 6.729397 0.000000\n0.000000 0.000000 11.837633\nRb B S\n4 4 12\ndirect\n0.207315 0.258816 0.421094 Rb\n0.792684 0.741184 0.578906 Rb\n0.707315 0.258816 0.078906 Rb\n0.292684 0.741184 0.921094 Rb\n0.666377 0.703319 0.230466 B\n0.166377 0.703319 0.269534 B\n0.333623 0.296681 0.769534 B\n0.833623 0.296681 0.730466 B\n0.335813 0.063552 0.678669 S\n0.835813 0.063552 0.821330 S\n0.664186 0.936448 0.321330 S\n0.337148 0.805031 0.405225 S\n0.662851 0.194969 0.594774 S\n0.837148 0.805031 0.094774 S\n0.346617 0.547194 0.193549 S\n0.153383 0.452806 0.693549 S\n0.653383 0.452806 0.806451 S\n0.846617 0.547194 0.306451 S\n0.164186 0.936448 0.178669 S\n0.162851 0.194969 0.905225 S\n",
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"structure_string": "Tl4 Bi4 P8 S28\n1.0\n0.000000 9.152283 -0.006683\n12.367546 0.000000 0.000000\n0.000000 -0.068960 -9.571258\nTl Bi P S\n4 4 8 28\ndirect\n0.878321 0.310657 0.881858 Tl\n0.621679 0.810657 0.118142 Tl\n0.121679 0.689344 0.118142 Tl\n0.378321 0.189343 0.881858 Tl\n0.116335 0.361264 0.342720 Bi\n0.883664 0.638736 0.657280 Bi\n0.616335 0.138736 0.342720 Bi\n0.383664 0.861264 0.657280 Bi\n0.021389 0.897516 0.780534 P\n0.201701 0.462013 0.681268 P\n0.478611 0.397516 0.219466 P\n0.298299 0.962013 0.318732 P\n0.701701 0.037988 0.681268 P\n0.978611 0.102484 0.219466 P\n0.521389 0.602484 0.780534 P\n0.798299 0.537988 0.318732 P\n0.072900 0.827493 0.593759 S\n0.612430 0.293603 0.115650 S\n0.076135 0.946234 0.248503 S\n0.351207 0.804168 0.349491 S\n0.112430 0.206397 0.115650 S\n0.423865 0.446234 0.751497 S\n0.422924 0.027818 0.162816 S\n0.186938 0.555936 0.506163 S\n0.707015 0.554011 0.881122 S\n0.292985 0.445989 0.118878 S\n0.387570 0.706397 0.884350 S\n0.427100 0.327493 0.406241 S\n0.148793 0.304168 0.650509 S\n0.887570 0.793603 0.884350 S\n0.851207 0.695832 0.349491 S\n0.923865 0.053766 0.751497 S\n0.813061 0.444064 0.493837 S\n0.576135 0.553766 0.248503 S\n0.922924 0.472183 0.162816 S\n0.207015 0.945989 0.881122 S\n0.686938 0.944064 0.506163 S\n0.577075 0.972183 0.837184 S\n0.792985 0.054011 0.118878 S\n0.077076 0.527818 0.837184 S\n0.648793 0.195832 0.650509 S\n0.572900 0.672507 0.593759 S\n0.313062 0.055936 0.493837 S\n0.927100 0.172507 0.406240 S\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Bi",
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"S"
],
"chemical_system": "Bi-P-S-Tl",
"density": 4.290202407429409,
"density_atomic": 0.04061331070316869,
"volume": 1083.3886535767467,
"volume_molar": 14.827997658241015,
"formula_full": "Tl4 Bi4 P8 S28",
"formula_reduced": "TlBiP2S7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.108026172727273,
"spacegroup": 14
},
{
"id": "jvasp-57344",
"created_at": "2022-09-04T14:38:16.505532Z",
"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.7466481377069214,
"density_atomic": 0.08268112220668364,
"volume": 314.4611406580335,
"volume_molar": 7.283574048433989,
"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.433356209549072,
"spacegroup": 14
}
]
}