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{
"id": "mp-1200639",
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"structure_string": "Bi16 Se40 Cl56\n1.0\n12.082925 0.000000 0.000000\n0.000000 12.328590 0.000000\n0.000000 0.000000 22.582041\nBi Se Cl\n16 40 56\ndirect\n0.807613 0.325564 0.569791 Bi\n0.692387 0.674436 0.069791 Bi\n0.307613 0.174436 0.430209 Bi\n0.192387 0.825564 0.930209 Bi\n0.475034 0.473680 0.516317 Bi\n0.024966 0.526320 0.016317 Bi\n0.975034 0.026320 0.483683 Bi\n0.524966 0.973680 0.983683 Bi\n0.108866 0.535987 0.481196 Bi\n0.391134 0.464013 0.981196 Bi\n0.608866 0.964013 0.518804 Bi\n0.891134 0.035987 0.018804 Bi\n0.770236 0.662522 0.431485 Bi\n0.729764 0.337478 0.931485 Bi\n0.270236 0.837478 0.568515 Bi\n0.229764 0.162522 0.068515 Bi\n0.095056 0.634939 0.241048 Se\n0.404944 0.365061 0.741048 Se\n0.595056 0.865061 0.758952 Se\n0.904944 0.134939 0.258952 Se\n0.108165 0.778662 0.164157 Se\n0.391835 0.221338 0.664157 Se\n0.608165 0.721338 0.835843 Se\n0.891835 0.278662 0.335843 Se\n0.293291 0.795297 0.156741 Se\n0.206709 0.204703 0.656741 Se\n0.793291 0.704703 0.843259 Se\n0.706709 0.295297 0.343259 Se\n0.327735 0.935385 0.235731 Se\n0.172265 0.064615 0.735731 Se\n0.827735 0.564615 0.764269 Se\n0.672265 0.435385 0.264269 Se\n0.155556 0.917105 0.290233 Se\n0.344444 0.082895 0.790233 Se\n0.655556 0.582895 0.709767 Se\n0.844444 0.417105 0.209767 Se\n0.164618 0.742531 0.324943 Se\n0.335382 0.257469 0.824943 Se\n0.664618 0.757469 0.675057 Se\n0.835382 0.242531 0.175057 Se\n0.256291 0.520575 0.217462 Se\n0.243709 0.479425 0.717462 Se\n0.756291 0.979425 0.782538 Se\n0.743709 0.020575 0.282538 Se\n0.377027 0.558350 0.293359 Se\n0.122973 0.441650 0.793359 Se\n0.877027 0.941650 0.706641 Se\n0.622973 0.058350 0.206641 Se\n0.500000 0.688341 0.249328 Se\n0.000000 0.311659 0.749328 Se\n0.000000 0.811659 0.750672 Se\n0.500000 0.188341 0.250672 Se\n0.457874 0.841573 0.302500 Se\n0.042126 0.158427 0.802500 Se\n0.957874 0.658427 0.697500 Se\n0.542126 0.341573 0.197500 Se\n0.720061 0.318837 0.671401 Cl\n0.779939 0.681163 0.171401 Cl\n0.220061 0.181163 0.328599 Cl\n0.279939 0.818837 0.828599 Cl\n0.967023 0.445192 0.605480 Cl\n0.532977 0.554808 0.105480 Cl\n0.467023 0.054808 0.394520 Cl\n0.032977 0.945192 0.894520 Cl\n0.925745 0.156536 0.602958 Cl\n0.574255 0.843464 0.102958 Cl\n0.425745 0.343464 0.397042 Cl\n0.074255 0.656536 0.897042 Cl\n0.440809 0.529883 0.625816 Cl\n0.059191 0.470117 0.125816 Cl\n0.940809 0.970117 0.374184 Cl\n0.559191 0.029883 0.874184 Cl\n0.555937 0.284943 0.534923 Cl\n0.944063 0.715057 0.034923 Cl\n0.055937 0.215057 0.465077 Cl\n0.444063 0.784943 0.965077 Cl\n0.687022 0.537888 0.548680 Cl\n0.812978 0.462112 0.048680 Cl\n0.187022 0.962112 0.451320 Cl\n0.312978 0.037888 0.951320 Cl\n0.271540 0.372101 0.527966 Cl\n0.228460 0.627899 0.027966 Cl\n0.771540 0.127899 0.472034 Cl\n0.728460 0.872101 0.972034 Cl\n0.131743 0.482942 0.372348 Cl\n0.368257 0.517058 0.872348 Cl\n0.631743 0.017058 0.627652 Cl\n0.868257 0.982942 0.127652 Cl\n0.296956 0.640779 0.464235 Cl\n0.203044 0.359221 0.964235 Cl\n0.796956 0.859221 0.535765 Cl\n0.703044 0.140779 0.035765 Cl\n0.010531 0.720407 0.463277 Cl\n0.489469 0.279593 0.963277 Cl\n0.510531 0.779593 0.536723 Cl\n0.989469 0.220407 0.036723 Cl\n0.885780 0.456915 0.450330 Cl\n0.614220 0.543085 0.950330 Cl\n0.385780 0.043085 0.549670 Cl\n0.114220 0.956915 0.049670 Cl\n0.839707 0.647813 0.326648 Cl\n0.660293 0.352187 0.826648 Cl\n0.339707 0.852187 0.673352 Cl\n0.160293 0.147813 0.173352 Cl\n0.590282 0.562661 0.401904 Cl\n0.909718 0.437339 0.901904 Cl\n0.090282 0.937339 0.598096 Cl\n0.409718 0.062661 0.098096 Cl\n0.663464 0.845074 0.399904 Cl\n0.836536 0.154926 0.899904 Cl\n0.163464 0.654926 0.600096 Cl\n0.336536 0.345074 0.100096 Cl\n",
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"elements": [
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],
"chemical_system": "Bi-Cl-Se",
"density": 4.189651218609798,
"density_atomic": 0.03329425806210171,
"volume": 3363.943410034648,
"volume_molar": 18.08762564634201,
"formula_full": "Bi16 Se40 Cl56",
"formula_reduced": "Bi2Se5Cl7",
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"energy": -404.26684842,
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"updated_at": "2021-11-28T01:34:40.332000Z",
"spacegroup": 19
},
{
"id": "mp-1201123",
"created_at": "2022-09-04T14:39:08.709432Z",
"structure_string": "Rb8 B48 S16 Cl48 O32\n1.0\n0.000000 9.586018 0.000000\n0.000000 0.000000 15.834327\n22.188975 0.000000 0.000000\nRb B S Cl O\n8 48 16 48 32\ndirect\n0.220929 0.661460 0.932428 Rb\n0.779071 0.161460 0.067572 Rb\n0.720929 0.161460 0.567572 Rb\n0.279071 0.661460 0.432428 Rb\n0.267877 0.416864 0.187732 Rb\n0.732123 0.916864 0.812268 Rb\n0.767877 0.916864 0.312268 Rb\n0.232123 0.416864 0.687732 Rb\n0.939075 0.573273 0.295468 B\n0.060925 0.073273 0.704532 B\n0.439075 0.073273 0.204532 B\n0.560925 0.573273 0.795468 B\n0.830900 0.635528 0.344053 B\n0.169100 0.135528 0.655947 B\n0.330900 0.135528 0.155947 B\n0.669100 0.635528 0.844053 B\n0.886081 0.532729 0.367223 B\n0.113919 0.032729 0.632777 B\n0.386081 0.032729 0.132777 B\n0.613919 0.532729 0.867223 B\n0.886064 0.464889 0.302686 B\n0.113936 0.964889 0.697314 B\n0.386064 0.964889 0.197314 B\n0.613936 0.464889 0.802686 B\n0.829896 0.526329 0.239331 B\n0.170104 0.026329 0.760669 B\n0.329896 0.026329 0.260669 B\n0.670104 0.526329 0.739331 B\n0.795601 0.632091 0.264805 B\n0.204399 0.132091 0.735195 B\n0.295601 0.132091 0.235195 B\n0.704399 0.632091 0.764805 B\n0.710683 0.566130 0.381133 B\n0.289317 0.066130 0.618867 B\n0.210683 0.066130 0.118867 B\n0.789317 0.566130 0.881133 B\n0.744826 0.460769 0.355401 B\n0.255174 0.960769 0.644599 B\n0.244826 0.960769 0.144599 B\n0.755174 0.460769 0.855401 B\n0.709571 0.456575 0.275958 B\n0.290429 0.956575 0.724042 B\n0.209571 0.956575 0.224042 B\n0.790429 0.456575 0.775958 B\n0.654286 0.560166 0.253011 B\n0.345714 0.060166 0.746989 B\n0.154286 0.060166 0.246989 B\n0.845714 0.560166 0.753011 B\n0.654579 0.627377 0.317965 B\n0.345421 0.127377 0.682035 B\n0.154579 0.127377 0.182035 B\n0.845421 0.627377 0.817965 B\n0.601657 0.518985 0.324650 B\n0.398343 0.018985 0.675350 B\n0.101657 0.018985 0.175350 B\n0.898343 0.518985 0.824650 B\n0.130348 0.926530 0.438332 S\n0.869652 0.426530 0.561668 S\n0.630348 0.426530 0.061668 S\n0.369652 0.926530 0.938332 S\n0.125341 0.662152 0.118341 S\n0.874659 0.162152 0.881659 S\n0.625341 0.162152 0.381659 S\n0.374659 0.662152 0.618341 S\n0.583519 0.717124 0.058821 S\n0.416481 0.217124 0.941179 S\n0.083519 0.217124 0.441179 S\n0.916481 0.717124 0.558821 S\n0.110569 0.406002 0.002741 S\n0.889431 0.906002 0.997259 S\n0.610569 0.906002 0.497259 S\n0.389431 0.406002 0.502741 S\n0.116970 0.602449 0.280647 Cl\n0.883030 0.102449 0.719353 Cl\n0.616970 0.102449 0.219353 Cl\n0.383030 0.602449 0.780647 Cl\n0.897452 0.728651 0.380295 Cl\n0.102548 0.228651 0.619705 Cl\n0.397452 0.228651 0.119705 Cl\n0.602548 0.728651 0.880295 Cl\n0.007881 0.517006 0.427784 Cl\n0.992119 0.017006 0.572216 Cl\n0.507881 0.017006 0.072216 Cl\n0.492119 0.517006 0.927784 Cl\n0.007969 0.379330 0.296323 Cl\n0.992031 0.879330 0.703677 Cl\n0.507969 0.879330 0.203677 Cl\n0.492031 0.379330 0.796323 Cl\n0.892899 0.504533 0.164354 Cl\n0.107101 0.004533 0.835646 Cl\n0.392899 0.004533 0.335646 Cl\n0.607101 0.504533 0.664354 Cl\n0.820613 0.722484 0.217045 Cl\n0.179387 0.222484 0.782955 Cl\n0.320613 0.222484 0.282955 Cl\n0.679387 0.722484 0.717045 Cl\n0.648767 0.587491 0.456189 Cl\n0.351233 0.087491 0.543811 Cl\n0.148767 0.087491 0.043811 Cl\n0.851233 0.587491 0.956189 Cl\n0.719707 0.372157 0.404558 Cl\n0.280293 0.872157 0.595442 Cl\n0.219707 0.872157 0.095442 Cl\n0.780293 0.372157 0.904558 Cl\n0.644358 0.363387 0.239804 Cl\n0.355642 0.863387 0.760196 Cl\n0.144358 0.863387 0.260196 Cl\n0.855642 0.363387 0.739804 Cl\n0.530927 0.575899 0.193191 Cl\n0.469073 0.075899 0.806809 Cl\n0.030927 0.075899 0.306809 Cl\n0.969073 0.575899 0.693191 Cl\n0.533479 0.713425 0.325522 Cl\n0.466521 0.213425 0.674478 Cl\n0.033479 0.213425 0.174478 Cl\n0.966521 0.713425 0.825522 Cl\n0.424021 0.488912 0.339545 Cl\n0.575979 0.988912 0.660455 Cl\n0.924021 0.988912 0.160455 Cl\n0.075979 0.488912 0.839545 Cl\n0.985100 0.924306 0.420001 O\n0.014900 0.424306 0.579999 O\n0.485100 0.424306 0.079999 O\n0.514900 0.924306 0.920001 O\n0.207080 0.847448 0.436347 O\n0.792920 0.347448 0.563653 O\n0.707080 0.347448 0.063653 O\n0.292920 0.847448 0.936347 O\n0.224684 0.593462 0.124403 O\n0.775316 0.093462 0.875597 O\n0.724684 0.093462 0.375597 O\n0.275316 0.593462 0.624403 O\n0.078166 0.681294 0.057484 O\n0.921833 0.181294 0.942516 O\n0.578167 0.181294 0.442516 O\n0.421833 0.681294 0.557484 O\n0.444771 0.700488 0.035375 O\n0.555229 0.200488 0.964625 O\n0.944771 0.200488 0.464625 O\n0.055229 0.700488 0.535375 O\n0.649432 0.795938 0.041773 O\n0.350568 0.295938 0.958227 O\n0.149432 0.295938 0.458227 O\n0.850568 0.795938 0.541773 O\n0.180387 0.486778 0.996122 O\n0.819613 0.986778 0.003878 O\n0.680387 0.986778 0.503878 O\n0.319613 0.486778 0.496122 O\n0.098604 0.372851 0.063560 O\n0.901396 0.872851 0.936440 O\n0.598604 0.872851 0.436440 O\n0.401396 0.372851 0.563560 O\n",
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"formula_full": "Rb8 B48 S16 Cl48 O32",
"formula_reduced": "RbB6S2(Cl3O2)2",
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},
{
"id": "mp-1198154",
"created_at": "2022-09-04T14:41:35.131950Z",
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Cl\n0.117299 0.506123 0.908916 Cl\n0.382701 0.493877 0.408916 Cl\n0.882701 0.493877 0.091084 Cl\n0.617299 0.506123 0.591084 Cl\n",
"nsites": 296,
"nelements": 6,
"elements": [
"B",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-S",
"density": 1.1771145844680744,
"density_atomic": 0.08780946878048247,
"volume": 3370.9348673999984,
"volume_molar": 6.858190629822542,
"formula_full": "B88 H144 C32 S16 N8 Cl8",
"formula_reduced": "B11H18C4S2NCl",
"formula_anonymous": "ABC2D4E11F18",
"energy": -1585.28760876,
"energy_per_atom": -5.355701380945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1569.43960876,
"band_gap": 3.5256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.164000Z",
"spacegroup": 14
},
{
"id": "mp-1197527",
"created_at": "2022-09-04T14:40:03.610546Z",
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},
{
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{
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"id": "mp-1185573",
"created_at": "2022-09-04T14:41:55.544071Z",
"structure_string": "Mg149 Au1\n1.0\n13.745954 -7.936236 -0.000000\n-0.000000 15.872469 0.000000\n-0.000000 0.000000 15.575823\nMg Au\n149 1\ndirect\n0.399023 0.000033 -0.000000 Mg\n0.601010 0.000033 0.000000 Mg\n0.195310 0.001568 -0.000000 Mg\n0.806259 0.001568 -0.000000 Mg\n0.998432 0.193742 0.000000 Mg\n0.195310 0.193742 0.000000 Mg\n0.800762 0.199238 -0.000000 Mg\n0.398476 0.199238 -0.000000 Mg\n0.599836 0.199673 -0.000000 Mg\n0.198747 0.397495 0.000000 Mg\n0.399023 0.398989 -0.000000 Mg\n0.999967 0.398990 -0.000000 Mg\n0.800327 0.400164 0.000000 Mg\n0.599836 0.400164 0.000000 Mg\n0.199758 0.599879 0.000000 Mg\n0.400121 0.599879 0.000000 Mg\n0.999967 0.600978 0.000000 Mg\n0.601010 0.600977 0.000000 Mg\n0.800762 0.601524 -0.000000 Mg\n0.400121 0.800242 -0.000000 Mg\n0.602505 0.801253 -0.000000 Mg\n0.198747 0.801253 -0.000000 Mg\n0.998432 0.804690 0.000000 Mg\n0.806259 0.804690 0.000000 Mg\n0.064862 0.129724 0.161936 Mg\n0.870276 0.935138 0.161936 Mg\n0.064862 0.935138 0.161936 Mg\n0.066023 0.331514 0.165782 Mg\n0.265492 0.331514 0.165782 Mg\n0.066023 0.734508 0.165782 Mg\n0.668486 0.734508 0.165782 Mg\n0.265492 0.933977 0.165782 Mg\n0.668486 0.933977 0.165782 Mg\n0.266310 0.532620 0.166223 Mg\n0.266310 0.733689 0.166223 Mg\n0.467380 0.733690 0.166223 Mg\n0.066616 0.533308 0.166279 Mg\n0.466692 0.533308 0.166279 Mg\n0.466692 0.933383 0.166279 Mg\n0.467047 0.133490 0.166593 Mg\n0.666443 0.133490 0.166593 Mg\n0.467047 0.333557 0.166593 Mg\n0.866511 0.333558 0.166593 Mg\n0.866511 0.532953 0.166593 Mg\n0.666443 0.532953 0.166593 Mg\n0.666667 0.333333 0.166694 Mg\n0.267999 0.134000 0.167389 Mg\n0.866001 0.134000 0.167389 Mg\n0.866001 0.732001 0.167389 Mg\n0.000000 -0.000000 0.331622 Mg\n0.800587 0.999763 0.332484 Mg\n0.199176 0.999763 0.332484 Mg\n0.199176 0.199413 0.332484 Mg\n0.000237 0.199414 0.332484 Mg\n0.000237 0.800823 0.332484 Mg\n0.800587 0.800824 0.332484 Mg\n0.600277 0.999871 0.332897 Mg\n0.399595 0.999871 0.332897 Mg\n0.399595 0.399722 0.332897 Mg\n0.000129 0.399723 0.332897 Mg\n0.600277 0.600404 0.332897 Mg\n0.000129 0.600405 0.332897 Mg\n0.199881 0.399762 0.332916 Mg\n0.600238 0.800118 0.332916 Mg\n0.199881 0.800119 0.332916 Mg\n0.200016 0.600008 0.333178 Mg\n0.399991 0.600009 0.333178 Mg\n0.399991 0.799984 0.333178 Mg\n0.599919 0.199837 0.333354 Mg\n0.800163 0.400082 0.333354 Mg\n0.599919 0.400082 0.333354 Mg\n0.399881 0.199940 0.333543 Mg\n0.800059 0.199941 0.333543 Mg\n0.800059 0.600119 0.333543 Mg\n0.066550 0.133100 0.500000 Mg\n0.266341 0.133170 0.500000 Mg\n0.866830 0.133170 0.500000 Mg\n0.466702 0.133247 0.500000 Mg\n0.666545 0.133247 0.500000 Mg\n0.266524 0.332955 0.500000 Mg\n0.066429 0.332955 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466702 0.333455 0.500000 Mg\n0.866753 0.333456 0.500000 Mg\n0.266520 0.533042 0.500000 Mg\n0.066524 0.533262 0.500000 Mg\n0.466738 0.533262 0.500000 Mg\n0.666545 0.533298 0.500000 Mg\n0.866753 0.533298 0.500000 Mg\n0.466958 0.733479 0.500000 Mg\n0.266520 0.733479 0.500000 Mg\n0.066429 0.733475 0.500000 Mg\n0.667045 0.733475 0.500000 Mg\n0.866830 0.733659 0.500000 Mg\n0.466738 0.933476 0.500000 Mg\n0.866900 0.933450 0.500000 Mg\n0.066550 0.933450 0.500000 Mg\n0.667045 0.933571 0.500000 Mg\n0.266524 0.933571 0.500000 Mg\n0.399881 0.199940 0.666457 Mg\n0.800059 0.199941 0.666457 Mg\n0.800059 0.600119 0.666457 Mg\n0.599919 0.199837 0.666646 Mg\n0.800163 0.400082 0.666646 Mg\n0.599919 0.400082 0.666646 Mg\n0.200016 0.600008 0.666822 Mg\n0.399991 0.600009 0.666822 Mg\n0.399991 0.799984 0.666822 Mg\n0.199881 0.399762 0.667084 Mg\n0.600238 0.800118 0.667084 Mg\n0.199881 0.800119 0.667084 Mg\n0.600277 0.999871 0.667103 Mg\n0.399595 0.999871 0.667103 Mg\n0.399595 0.399722 0.667103 Mg\n0.000129 0.399723 0.667103 Mg\n0.600277 0.600404 0.667103 Mg\n0.000129 0.600405 0.667103 Mg\n0.800587 0.999763 0.667516 Mg\n0.199176 0.999763 0.667516 Mg\n0.199176 0.199413 0.667516 Mg\n0.000237 0.199414 0.667516 Mg\n0.000237 0.800823 0.667516 Mg\n0.800587 0.800824 0.667516 Mg\n0.000000 -0.000000 0.668378 Mg\n0.267999 0.134000 0.832611 Mg\n0.866001 0.134000 0.832611 Mg\n0.866001 0.732001 0.832611 Mg\n0.666667 0.333333 0.833306 Mg\n0.467047 0.133490 0.833407 Mg\n0.666443 0.133490 0.833407 Mg\n0.467047 0.333557 0.833407 Mg\n0.866511 0.333558 0.833407 Mg\n0.866511 0.532953 0.833407 Mg\n0.666443 0.532953 0.833407 Mg\n0.066616 0.533308 0.833721 Mg\n0.466692 0.533308 0.833721 Mg\n0.466692 0.933383 0.833721 Mg\n0.266310 0.532620 0.833777 Mg\n0.266310 0.733689 0.833777 Mg\n0.467380 0.733690 0.833777 Mg\n0.066023 0.331514 0.834218 Mg\n0.265492 0.331514 0.834218 Mg\n0.066023 0.734508 0.834218 Mg\n0.668486 0.734508 0.834218 Mg\n0.265492 0.933977 0.834218 Mg\n0.668486 0.933977 0.834218 Mg\n0.064862 0.129724 0.838064 Mg\n0.870276 0.935138 0.838064 Mg\n0.064862 0.935138 0.838064 Mg\n0.000000 -0.000000 -0.000000 Au\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Au"
],
"chemical_system": "Au-Mg",
"density": 1.8657843998902468,
"density_atomic": 0.04413883660049004,
"volume": 3398.367776606388,
"volume_molar": 13.643632736647936,
"formula_full": "Mg149 Au1",
"formula_reduced": "Mg149Au",
"formula_anonymous": "AB149",
"energy": -246.82788634,
"energy_per_atom": -1.6455192422666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.82788634,
"band_gap": 0.5615000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.945000Z",
"spacegroup": 187
}
]
}