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{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
"structure_string": "Ag16 Sb48 Pb16 S96\n1.0\n0.026455 0.000000 -13.257310\n0.000000 -17.279359 0.000000\n-19.461453 0.000000 0.041630\nAg Sb Pb S\n16 48 16 96\ndirect\n0.650674 0.313672 0.643943 Ag\n0.849326 0.813672 0.356057 Ag\n0.349326 0.686328 0.356057 Ag\n0.150674 0.186328 0.643943 Ag\n0.165795 0.678039 0.856868 Ag\n0.334205 0.178039 0.143132 Ag\n0.834205 0.321961 0.143132 Ag\n0.665795 0.821961 0.856868 Ag\n0.674598 0.552343 0.644394 Ag\n0.825402 0.052343 0.355606 Ag\n0.325402 0.447657 0.355606 Ag\n0.174598 0.947657 0.644394 Ag\n0.165591 0.432818 0.866921 Ag\n0.334409 0.932818 0.133079 Ag\n0.834409 0.567182 0.133079 Ag\n0.665591 0.067182 0.866921 Ag\n0.153570 0.189828 0.876968 Sb\n0.346430 0.689828 0.123032 Sb\n0.846430 0.810172 0.123032 Sb\n0.653570 0.310172 0.876968 Sb\n0.114128 0.800423 0.044213 Sb\n0.385872 0.300423 0.955787 Sb\n0.885872 0.199577 0.955787 Sb\n0.614128 0.699577 0.044213 Sb\n0.375961 0.316597 0.553925 Sb\n0.124039 0.816597 0.446075 Sb\n0.624039 0.683403 0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 Sb\n0.881248 0.436731 0.954767 Sb\n0.619842 0.447138 0.454627 Sb\n0.880158 0.947138 0.545373 Sb\n0.380158 0.552862 0.545373 Sb\n0.119842 0.052862 0.454627 Sb\n0.927519 0.325126 0.756575 Pb\n0.572481 0.825126 0.243425 Pb\n0.072481 0.674874 0.243425 Pb\n0.427519 0.174874 0.756575 Pb\n0.897458 0.807662 0.750249 Pb\n0.602542 0.307662 0.249751 Pb\n0.102542 0.192338 0.249751 Pb\n0.397458 0.692338 0.750249 Pb\n0.912629 0.567960 0.743843 Pb\n0.587371 0.067960 0.256157 Pb\n0.087371 0.432040 0.256157 Pb\n0.412629 0.932040 0.743843 Pb\n0.412640 0.437420 0.749857 Pb\n0.087360 0.937420 0.250143 Pb\n0.587360 0.562580 0.250143 Pb\n0.912640 0.062580 0.749857 Pb\n0.474345 0.200276 0.600264 S\n0.025655 0.700276 0.399736 S\n0.525655 0.799724 0.399736 S\n0.974345 0.299724 0.600264 S\n0.208125 0.699103 0.983787 S\n0.291875 0.199103 0.016213 S\n0.791875 0.300897 0.016213 S\n0.708125 0.800897 0.983787 S\n0.492682 0.669599 0.893646 S\n0.007318 0.169599 0.106354 S\n0.507318 0.330401 0.106354 S\n0.992682 0.830401 0.893646 S\n0.281574 0.293145 0.845779 S\n0.218426 0.793145 0.154221 S\n0.718426 0.706855 0.154221 S\n0.781574 0.206855 0.845779 S\n0.510061 0.148758 0.905934 S\n0.989939 0.648758 0.094066 S\n0.489939 0.851242 0.094066 S\n0.010061 0.351242 0.905934 S\n0.734369 0.335443 0.504076 S\n0.765631 0.835443 0.495924 S\n0.265631 0.664557 0.495924 S\n0.234369 0.164557 0.504076 S\n0.280398 0.813235 0.828884 S\n0.219602 0.313235 0.171116 S\n0.719602 0.186765 0.171116 S\n0.780398 0.686765 0.828884 S\n0.065520 0.190045 0.765875 S\n0.434480 0.690045 0.234125 S\n0.934480 0.809955 0.234125 S\n0.565520 0.309955 0.765875 S\n0.996196 0.788445 0.591970 S\n0.503804 0.288445 0.408030 S\n0.003804 0.211555 0.408030 S\n0.496196 0.711555 0.591970 S\n0.772629 0.687507 0.658437 S\n0.727371 0.187507 0.341563 S\n0.227371 0.312493 0.341563 S\n0.272629 0.812493 0.658437 S\n0.050933 0.694643 0.755474 S\n0.449067 0.194643 0.244526 S\n0.949067 0.305357 0.244526 S\n0.550933 0.805357 0.755474 S\n0.259698 0.321028 0.658788 S\n0.240302 0.821028 0.341212 S\n0.740302 0.678972 0.341212 S\n0.759698 0.178972 0.658788 S\n0.498692 0.462316 0.901990 S\n0.001308 0.962316 0.098010 S\n0.501308 0.537684 0.098010 S\n0.998692 0.037684 0.901990 S\n0.227003 0.909535 0.997241 S\n0.272997 0.409535 0.002759 S\n0.772997 0.090465 0.002759 S\n0.727003 0.590465 0.997241 S\n0.273235 0.540940 0.655838 S\n0.226765 0.040940 0.344162 S\n0.726765 0.459060 0.344162 S\n0.773235 0.959060 0.655838 S\n0.471107 0.942254 0.902417 S\n0.028893 0.442254 0.097583 S\n0.528893 0.057746 0.097583 S\n0.971107 0.557746 0.902417 S\n0.266492 0.076315 0.847814 S\n0.233508 0.576315 0.152186 S\n0.733508 0.923685 0.152186 S\n0.766492 0.423685 0.847814 S\n0.721445 0.543012 0.516619 S\n0.778555 0.043012 0.483381 S\n0.278555 0.456988 0.483381 S\n0.221445 0.956988 0.516619 S\n0.072777 0.444794 0.742552 S\n0.427223 0.944794 0.257448 S\n0.927223 0.555206 0.257448 S\n0.572777 0.055206 0.742552 S\n0.497282 0.411781 0.598911 S\n0.002718 0.911781 0.401089 S\n0.502718 0.588219 0.401089 S\n0.997282 0.088219 0.598911 S\n0.992677 0.582009 0.597127 S\n0.507323 0.082009 0.402873 S\n0.007323 0.417991 0.402873 S\n0.492677 0.917991 0.597127 S\n0.271882 0.552159 0.836711 S\n0.228118 0.052159 0.163289 S\n0.728118 0.447841 0.163289 S\n0.771882 0.947841 0.836711 S\n0.541904 0.563933 0.733412 S\n0.958096 0.063933 0.266588 S\n0.458096 0.436067 0.266588 S\n0.041904 0.936067 0.733412 S\n0.786266 0.428446 0.671489 S\n0.713734 0.928446 0.328511 S\n0.213734 0.571554 0.328511 S\n0.286266 0.071554 0.671489 S\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
"volume_molar": 15.254384251039498,
"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -796.58884941,
"energy_per_atom": -4.526073008011363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -748.30084941,
"band_gap": 1.1056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
},
{
"id": "mp-758806",
"created_at": "2022-09-04T14:40:24.319990Z",
"structure_string": "B80 P16 H64 Cl16\n1.0\n12.672293 0.000000 0.000000\n0.000000 13.614571 0.000000\n0.000000 0.000000 13.947524\nB P H Cl\n80 16 64 16\ndirect\n0.811757 0.006351 0.366530 B\n0.688243 0.006351 0.866530 B\n0.183196 0.013216 0.076486 B\n0.316804 0.013216 0.576486 B\n0.796559 0.020664 0.491344 B\n0.703441 0.020664 0.991344 B\n0.828882 0.072214 0.019001 B\n0.671118 0.072214 0.519001 B\n0.600871 0.097033 0.411639 B\n0.899129 0.097033 0.911639 B\n0.871966 0.110314 0.429171 B\n0.628034 0.110314 0.929171 B\n0.714765 0.146927 0.022397 B\n0.785235 0.146927 0.522397 B\n0.671644 0.193280 0.346819 B\n0.828356 0.193280 0.846819 B\n0.666274 0.194039 0.472784 B\n0.833726 0.194039 0.972784 B\n0.789464 0.220511 0.417622 B\n0.710536 0.220511 0.917622 B\n0.289464 0.279489 0.417622 B\n0.210536 0.279489 0.917622 B\n0.166274 0.305961 0.472784 B\n0.333726 0.305961 0.972784 B\n0.171644 0.306720 0.346819 B\n0.328356 0.306720 0.846819 B\n0.285235 0.353073 0.522397 B\n0.214765 0.353073 0.022397 B\n0.371966 0.389686 0.429171 B\n0.128034 0.389686 0.929171 B\n0.100871 0.402967 0.411639 B\n0.399129 0.402967 0.911639 B\n0.171118 0.427786 0.519001 B\n0.328882 0.427786 0.019001 B\n0.296559 0.479336 0.491344 B\n0.203441 0.479336 0.991344 B\n0.683196 0.486784 0.076486 B\n0.816804 0.486784 0.576486 B\n0.311757 0.493649 0.366530 B\n0.188243 0.493649 0.866530 B\n0.811757 0.506351 0.133470 B\n0.688243 0.506351 0.633470 B\n0.183196 0.513216 0.423514 B\n0.316804 0.513216 0.923514 B\n0.703441 0.520664 0.508656 B\n0.796559 0.520664 0.008656 B\n0.671118 0.572214 0.980999 B\n0.828882 0.572214 0.480999 B\n0.600871 0.597033 0.088361 B\n0.899129 0.597033 0.588361 B\n0.628034 0.610314 0.570829 B\n0.871966 0.610314 0.070829 B\n0.785235 0.646927 0.977603 B\n0.714765 0.646927 0.477603 B\n0.671644 0.693280 0.153181 B\n0.828356 0.693280 0.653181 B\n0.666274 0.694039 0.027216 B\n0.833726 0.694039 0.527216 B\n0.710536 0.720511 0.582378 B\n0.789464 0.720511 0.082378 B\n0.210536 0.779489 0.582378 B\n0.289464 0.779489 0.082378 B\n0.166274 0.805961 0.027216 B\n0.333726 0.805961 0.527216 B\n0.171644 0.806720 0.153181 B\n0.328356 0.806720 0.653181 B\n0.285235 0.853073 0.977603 B\n0.214765 0.853073 0.477603 B\n0.128034 0.889686 0.570829 B\n0.371966 0.889686 0.070829 B\n0.100871 0.902967 0.088361 B\n0.399129 0.902967 0.588361 B\n0.171118 0.927786 0.980999 B\n0.328882 0.927786 0.480999 B\n0.203441 0.979336 0.508656 B\n0.296559 0.979336 0.008656 B\n0.816804 0.986784 0.923514 B\n0.683196 0.986784 0.423514 B\n0.188243 0.993649 0.633470 B\n0.311757 0.993649 0.133470 B\n0.672142 0.047291 0.291329 P\n0.827858 0.047291 0.791329 P\n0.821513 0.145438 0.296107 P\n0.678487 0.145438 0.796107 P\n0.321513 0.354562 0.296107 P\n0.178487 0.354562 0.796107 P\n0.172142 0.452709 0.291329 P\n0.327858 0.452709 0.791329 P\n0.672142 0.547291 0.208671 P\n0.827858 0.547291 0.708671 P\n0.678487 0.645438 0.703893 P\n0.821513 0.645438 0.203893 P\n0.178487 0.854562 0.703893 P\n0.321513 0.854562 0.203893 P\n0.172142 0.952709 0.208671 P\n0.327858 0.952709 0.708671 P\n0.159295 0.037243 0.458393 H\n0.340705 0.037243 0.958393 H\n0.623892 0.049118 0.589655 H\n0.876108 0.049118 0.089655 H\n0.145330 0.093557 0.076390 H\n0.354670 0.093557 0.576390 H\n0.507264 0.092502 0.403433 H\n0.992736 0.092502 0.903433 H\n0.966015 0.114480 0.433134 H\n0.533985 0.114480 0.933134 H\n0.679140 0.178421 0.095445 H\n0.820860 0.178421 0.595445 H\n0.173768 0.198842 0.914059 H\n0.326232 0.198842 0.414059 H\n0.116333 0.241142 0.508290 H\n0.383667 0.241142 0.008290 H\n0.616333 0.258858 0.508290 H\n0.883667 0.258858 0.008290 H\n0.826232 0.301158 0.414059 H\n0.673768 0.301158 0.914059 H\n0.179140 0.321579 0.095445 H\n0.320860 0.321579 0.595445 H\n0.466015 0.385520 0.433134 H\n0.033985 0.385520 0.933134 H\n0.007264 0.407498 0.403433 H\n0.492736 0.407498 0.903433 H\n0.645330 0.406443 0.076390 H\n0.854670 0.406443 0.576390 H\n0.376108 0.450882 0.089655 H\n0.123892 0.450882 0.589655 H\n0.659295 0.462757 0.458393 H\n0.840705 0.462757 0.958393 H\n0.159295 0.537243 0.041607 H\n0.340705 0.537243 0.541607 H\n0.623892 0.549118 0.910345 H\n0.876108 0.549118 0.410345 H\n0.145330 0.593557 0.423610 H\n0.354670 0.593557 0.923610 H\n0.507264 0.592502 0.096567 H\n0.992736 0.592502 0.596567 H\n0.533985 0.614480 0.566866 H\n0.966015 0.614480 0.066866 H\n0.820860 0.678421 0.904555 H\n0.679140 0.678421 0.404555 H\n0.173768 0.698842 0.585941 H\n0.326232 0.698842 0.085941 H\n0.116333 0.741142 0.991710 H\n0.383667 0.741142 0.491710 H\n0.616333 0.758858 0.991710 H\n0.883667 0.758858 0.491710 H\n0.673768 0.801158 0.585941 H\n0.826232 0.801158 0.085941 H\n0.320860 0.821579 0.904555 H\n0.179140 0.821579 0.404555 H\n0.033985 0.885520 0.566866 H\n0.466015 0.885520 0.066866 H\n0.007264 0.907498 0.096567 H\n0.492736 0.907498 0.596567 H\n0.854670 0.906443 0.923610 H\n0.645330 0.906443 0.423610 H\n0.123892 0.950882 0.910345 H\n0.376108 0.950882 0.410345 H\n0.659295 0.962757 0.041607 H\n0.840705 0.962757 0.541607 H\n0.387191 0.088427 0.189253 Cl\n0.112809 0.088427 0.689253 Cl\n0.106958 0.218532 0.272514 Cl\n0.393042 0.218532 0.772514 Cl\n0.606958 0.281468 0.272514 Cl\n0.893042 0.281468 0.772514 Cl\n0.887191 0.411573 0.189253 Cl\n0.612809 0.411573 0.689253 Cl\n0.387191 0.588427 0.310747 Cl\n0.112809 0.588427 0.810747 Cl\n0.106958 0.718532 0.227486 Cl\n0.393042 0.718532 0.727486 Cl\n0.606958 0.781468 0.227486 Cl\n0.893042 0.781468 0.727486 Cl\n0.612809 0.911573 0.810747 Cl\n0.887191 0.911573 0.310747 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"Cl"
],
"chemical_system": "B-Cl-H-P",
"density": 1.3747676800356254,
"density_atomic": 0.0731402404051157,
"volume": 2406.33608838521,
"volume_molar": 8.233690136433827,
"formula_full": "B80 P16 H64 Cl16",
"formula_reduced": "B5PH4Cl",
"formula_anonymous": "ABC4D5",
"energy": -930.6917449799998,
"energy_per_atom": -5.288021278295454,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -909.41174498,
"band_gap": 4.1342,
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"is_magnetic": false,
"total_magnetization": 0.0028523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.207000Z",
"spacegroup": 61
},
{
"id": "mp-1205271",
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{
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{
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"updated_at": "2021-11-28T01:35:07.712000Z",
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},
{
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"created_at": "2022-09-04T14:42:37.599621Z",
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"updated_at": "2021-11-28T01:36:00.798000Z",
"spacegroup": 219
}
]
}