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{
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{
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{
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{
"id": "mp-8890",
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"structure_string": "Cs2 Sb4 S8\n1.0\n6.732248 0.000000 0.000000\n-1.666752 6.834308 0.000000\n-1.586316 -0.413385 9.675580\nCs Sb S\n2 4 8\ndirect\n0.844953 0.704629 0.082460 Cs\n0.155047 0.295371 0.917540 Cs\n0.595050 0.118315 0.318620 Sb\n0.404950 0.881685 0.681380 Sb\n0.185098 0.355766 0.444850 Sb\n0.814902 0.644234 0.555150 Sb\n0.471425 0.419018 0.275547 S\n0.528575 0.580982 0.724453 S\n0.927208 0.213605 0.229950 S\n0.072792 0.786395 0.770050 S\n0.429736 0.929830 0.079954 S\n0.570264 0.070170 0.920046 S\n0.837597 0.305332 0.583797 S\n0.162403 0.694668 0.416203 S\n",
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"spacegroup": 2
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{
"id": "mp-1184255",
"created_at": "2022-09-04T14:45:15.384823Z",
"structure_string": "Er1 Mg5\n1.0\n1.627185 6.234575 0.000000\n-1.627185 6.234575 0.000000\n0.000000 1.978625 7.271779\nEr Mg\n1 5\ndirect\n0.616038 0.616038 0.265907 Er\n0.990957 0.990957 0.001872 Mg\n0.285073 0.285073 0.934081 Mg\n0.662789 0.662789 0.678685 Mg\n0.943839 0.943839 0.611721 Mg\n0.334635 0.334635 0.341067 Mg\n",
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{
"id": "mp-22286",
"created_at": "2022-09-04T14:45:15.409229Z",
"structure_string": "Ag5 Pb2 O6\n1.0\n3.035648 -5.257897 0.000000\n3.035648 5.257897 0.000000\n0.000000 0.000000 6.527926\nAg Pb O\n5 2 6\ndirect\n0.000000 0.000000 0.236980 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.763020 Ag\n0.500000 0.500000 0.000000 Ag\n0.666667 0.333333 0.500000 Pb\n0.333333 0.666667 0.500000 Pb\n0.622690 0.622690 0.308143 O\n0.377310 0.377310 0.691857 O\n0.000000 0.622690 0.691857 O\n0.622690 0.000000 0.691857 O\n0.000000 0.377310 0.308143 O\n0.377310 0.000000 0.308143 O\n",
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{
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"structure_string": "Sr1 Al3 P2 H7 O14\n1.0\n5.824696 -3.588168 0.000000\n5.824696 3.588168 0.000000\n3.614289 0.000000 5.808523\nSr Al P H O\n1 3 2 7 14\ndirect\n0.000306 0.000306 0.000306 Sr\n0.997943 0.997943 0.504021 Al\n0.504021 0.997943 0.997943 Al\n0.997943 0.504021 0.997943 Al\n0.690090 0.690090 0.690090 P\n0.305397 0.305397 0.305397 P\n0.695111 0.695111 0.286510 H\n0.286510 0.695111 0.695111 H\n0.292923 0.729308 0.292923 H\n0.695111 0.286510 0.695111 H\n0.462637 0.462637 0.462637 H\n0.292923 0.292923 0.729308 H\n0.729308 0.292923 0.292923 H\n0.841015 0.841015 0.487399 O\n0.487399 0.841015 0.841015 O\n0.841015 0.487399 0.841015 O\n0.595534 0.595534 0.595534 O\n0.115645 0.740412 0.740412 O\n0.740412 0.740412 0.115645 O\n0.259047 0.893489 0.259047 O\n0.740412 0.115645 0.740412 O\n0.259047 0.259047 0.893489 O\n0.893489 0.259047 0.259047 O\n0.402864 0.402864 0.402864 O\n0.160818 0.515267 0.160818 O\n0.160818 0.160818 0.515267 O\n0.515267 0.160818 0.160818 O\n",
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{
"id": "mp-1147551",
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"structure_string": "K1 Cu1 Te1 O6\n1.0\n2.553924 -4.423527 0.000000\n2.553924 4.423527 0.000000\n0.000000 0.000000 6.195512\nK Cu Te O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 Te\n0.375611 0.995936 0.676215 O\n0.004064 0.379675 0.676215 O\n0.620325 0.624389 0.676215 O\n0.004064 0.624389 0.323785 O\n0.620325 0.995936 0.323785 O\n0.375611 0.379675 0.323785 O\n",
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{
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{
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"structure_string": "Si1 Hg2 O4 F6\n1.0\n4.793957 -0.077841 -2.112494\n-1.181900 4.566718 -2.064414\n-0.095663 0.064157 8.194103\nSi Hg O F\n1 2 4 6\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.502841 0.310033 0.957683 O\n0.497159 0.689967 0.042317 O\n0.764692 0.857742 0.150876 O\n0.235308 0.142258 0.849124 O\n0.605530 0.875369 0.636744 F\n0.394470 0.124631 0.363256 F\n0.705481 0.518605 0.386146 F\n0.294519 0.481395 0.613854 F\n0.793986 0.478991 0.689307 F\n0.206014 0.521009 0.310693 F\n",
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{
"id": "mp-530870",
"created_at": "2022-09-04T14:45:15.615844Z",
"structure_string": "Tb24 Cd4 S40\n1.0\n7.233160 0.000000 0.000000\n-2.341746 6.879551 0.000000\n-2.525998 -3.283653 29.641747\nTb Cd S\n24 4 40\ndirect\n0.824000 0.195146 0.025574 Tb\n0.992191 0.632340 0.126834 Tb\n0.431937 0.794070 0.226977 Tb\n0.462713 0.608925 0.070983 Tb\n0.605091 0.241029 0.327759 Tb\n0.029425 0.382076 0.434931 Tb\n0.406624 0.265296 0.171081 Tb\n0.062161 0.198379 0.271571 Tb\n0.189106 0.835610 0.527602 Tb\n0.632611 0.007417 0.625253 Tb\n0.014191 0.879719 0.375416 Tb\n0.420934 0.672475 0.349954 Tb\n0.672742 0.799700 0.474392 Tb\n0.804254 0.430857 0.724441 Tb\n0.223209 0.595973 0.825936 Tb\n0.604796 0.454575 0.570514 Tb\n0.268496 0.398931 0.669940 Tb\n0.404159 0.018111 0.921860 Tb\n0.186946 0.076700 0.779706 Tb\n0.627701 0.874041 0.753711 Tb\n0.080143 0.823622 0.649228 Tb\n0.805277 0.680975 0.970279 Tb\n0.214087 0.453365 0.947422 Tb\n0.680289 0.428665 0.851970 Tb\n0.830798 0.081405 0.149095 Cd\n0.275837 0.030535 0.050921 Cd\n0.874773 0.625995 0.249090 Cd\n0.475351 0.231614 0.452785 Cd\n0.173070 0.311095 0.099441 S\n0.672541 0.304154 0.100974 S\n0.762671 0.899068 0.301692 S\n0.652841 0.643187 0.175519 S\n0.278999 0.917974 0.302029 S\n0.103412 0.973539 0.198421 S\n0.073442 0.570794 0.025836 S\n0.840276 0.857585 0.075047 S\n0.367748 0.499510 0.499647 S\n0.254998 0.265035 0.372610 S\n0.368211 0.879443 0.125060 S\n0.859137 0.516909 0.500416 S\n0.709360 0.575629 0.396162 S\n0.440340 0.448824 0.273048 S\n0.680128 0.166136 0.225418 S\n0.966809 0.099163 0.699905 S\n0.103840 0.477895 0.201287 S\n0.984759 0.490636 0.322724 S\n0.846972 0.838314 0.574124 S\n0.467509 0.101690 0.702017 S\n0.306257 0.150364 0.601095 S\n0.274285 0.753400 0.426115 S\n0.544379 0.694734 0.899574 S\n0.047315 0.040438 0.468017 S\n0.685810 0.067681 0.401226 S\n0.571401 0.073065 0.526330 S\n0.060196 0.689508 0.900580 S\n0.455121 0.453875 0.772512 S\n0.900384 0.744256 0.798415 S\n0.888944 0.394741 0.631967 S\n0.652545 0.663945 0.674681 S\n0.314274 0.672879 0.601860 S\n0.191101 0.683351 0.727196 S\n0.074570 0.059652 0.977637 S\n0.513581 0.381294 0.998586 S\n0.468537 0.977051 0.827004 S\n0.265838 0.258044 0.869773 S\n0.898136 0.262529 0.797850 S\n0.784734 0.285955 0.929319 S\n0.495686 0.864113 0.998660 S\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"S"
],
"chemical_system": "Cd-S-Tb",
"density": 6.244137026776066,
"density_atomic": 0.046101701038340034,
"volume": 1474.9998040950475,
"volume_molar": 13.062730060636472,
"formula_full": "Tb24 Cd4 S40",
"formula_reduced": "Tb6CdS10",
"formula_anonymous": "AB6C10",
"energy": -426.85681153,
"energy_per_atom": -6.277306051911765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.73681153,
"band_gap": 0.9996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0139221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.377000Z",
"spacegroup": 1
}
]
}