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{
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"results": [
{
"id": "mp-1204113",
"created_at": "2022-09-04T14:47:05.656436Z",
"structure_string": "H96 C32 Se24 Br48 N8\n1.0\n12.987298 0.000000 -2.669208\n0.000000 17.446331 0.000000\n0.003467 0.000000 17.547837\nH C Se Br N\n96 32 24 48 8\ndirect\n0.417865 0.206230 0.551418 H\n0.582135 0.706230 0.948582 H\n0.582135 0.793770 0.448582 H\n0.417865 0.293770 0.051418 H\n0.524617 0.168624 0.514104 H\n0.475383 0.668624 0.985896 H\n0.475383 0.831376 0.485896 H\n0.524617 0.331376 0.014104 H\n0.493261 0.128864 0.600806 H\n0.506739 0.628864 0.899194 H\n0.506739 0.871136 0.399194 H\n0.493261 0.371136 0.100806 H\n0.487909 0.334884 0.554447 H\n0.512091 0.834884 0.945553 H\n0.512091 0.665116 0.445553 H\n0.487909 0.165116 0.054447 H\n0.616543 0.353372 0.606351 H\n0.383457 0.853372 0.893649 H\n0.383457 0.646628 0.393649 H\n0.616543 0.146628 0.106351 H\n0.595617 0.299661 0.517275 H\n0.404383 0.799661 0.982725 H\n0.404383 0.700339 0.482725 H\n0.595617 0.200339 0.017275 H\n0.446323 0.275036 0.672979 H\n0.553677 0.775036 0.827021 H\n0.553677 0.724964 0.327021 H\n0.446323 0.224964 0.172979 H\n0.530241 0.202195 0.723050 H\n0.469759 0.702195 0.776950 H\n0.469759 0.797805 0.276950 H\n0.530241 0.297805 0.223050 H\n0.574281 0.299357 0.721973 H\n0.425719 0.799357 0.778027 H\n0.425719 0.700643 0.278027 H\n0.574281 0.200643 0.221973 H\n0.721188 0.247538 0.673393 H\n0.278812 0.747538 0.826607 H\n0.278812 0.752462 0.326607 H\n0.721188 0.252462 0.173393 H\n0.669488 0.152013 0.667181 H\n0.330512 0.652013 0.832819 H\n0.330512 0.847987 0.332819 H\n0.669488 0.347987 0.167181 H\n0.700553 0.196369 0.582579 H\n0.299447 0.696369 0.917421 H\n0.299447 0.803631 0.417421 H\n0.700553 0.303631 0.082579 H\n0.181116 0.267582 0.417928 H\n0.818884 0.767582 0.082072 H\n0.818884 0.732418 0.582072 H\n0.181116 0.232418 0.917928 H\n0.123250 0.228032 0.493383 H\n0.876750 0.728032 0.006617 H\n0.876750 0.771968 0.506617 H\n0.123250 0.271968 0.993383 H\n0.219401 0.174627 0.457067 H\n0.780599 0.674627 0.042933 H\n0.780599 0.825373 0.542933 H\n0.219401 0.325373 0.957067 H\n0.148326 0.214346 0.291584 H\n0.851674 0.714346 0.208416 H\n0.851674 0.785654 0.708416 H\n0.148326 0.285654 0.791584 H\n0.173762 0.117090 0.322904 H\n0.826238 0.617090 0.177096 H\n0.826238 0.882910 0.677096 H\n0.173762 0.382910 0.822904 H\n0.051540 0.141923 0.263644 H\n0.948460 0.641923 0.236356 H\n0.948460 0.858077 0.736356 H\n0.051540 0.358077 0.763644 H\n0.008820 0.285399 0.337116 H\n0.991180 0.785399 0.162884 H\n0.991180 0.714601 0.662884 H\n0.008820 0.214601 0.837116 H\n0.923475 0.204587 0.317207 H\n0.076525 0.704587 0.182793 H\n0.076525 0.795413 0.682793 H\n0.923475 0.295413 0.817207 H\n0.952757 0.244918 0.413155 H\n0.047243 0.744918 0.086845 H\n0.047243 0.755082 0.586845 H\n0.952757 0.255082 0.913155 H\n0.972502 0.081822 0.372010 H\n0.027498 0.581822 0.127990 H\n0.027498 0.918178 0.627990 H\n0.972502 0.418178 0.872010 H\n0.102220 0.064226 0.422507 H\n0.897780 0.564226 0.077493 H\n0.897780 0.935774 0.577493 H\n0.102220 0.435774 0.922507 H\n0.015799 0.117852 0.469162 H\n0.984201 0.617852 0.030838 H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
"nsites": 208,
"nelements": 5,
"elements": [
"H",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Se",
"density": 2.640880063107955,
"density_atomic": 0.05231174350994057,
"volume": 3976.162636607107,
"volume_molar": 11.512024558798426,
"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
"formula_anonymous": "AB3C4D6E12",
"energy": -918.05178441,
"energy_per_atom": -4.4137105019711536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -889.53178441,
"band_gap": 1.1772,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
"id": "mp-669473",
"created_at": "2022-09-04T14:47:07.250387Z",
"structure_string": "Cs12 Sb8 Cl36\n1.0\n7.753468 0.000000 0.000000\n0.000000 13.280476 0.000000\n0.000000 0.000000 18.963766\nCs Sb Cl\n12 8 36\ndirect\n0.250000 0.751027 0.752433 Cs\n0.250000 0.414637 0.409413 Cs\n0.750000 0.248973 0.247567 Cs\n0.750000 0.585363 0.590587 Cs\n0.750000 0.914637 0.090587 Cs\n0.250000 0.748973 0.252433 Cs\n0.250000 0.416951 0.082209 Cs\n0.750000 0.251027 0.747567 Cs\n0.250000 0.085363 0.909413 Cs\n0.750000 0.916951 0.417791 Cs\n0.750000 0.583049 0.917791 Cs\n0.250000 0.083049 0.582209 Cs\n0.250000 0.416401 0.815360 Sb\n0.750000 0.916401 0.684640 Sb\n0.750000 0.583599 0.184640 Sb\n0.750000 0.235369 0.999151 Sb\n0.250000 0.083599 0.315360 Sb\n0.750000 0.264631 0.499151 Sb\n0.250000 0.735369 0.500849 Sb\n0.250000 0.764631 0.000849 Sb\n0.016184 0.837158 0.924402 Cl\n0.516184 0.162842 0.075598 Cl\n0.750000 0.082403 0.923265 Cl\n0.505109 0.000839 0.752151 Cl\n0.994891 0.000839 0.752151 Cl\n0.250000 0.583724 0.911056 Cl\n0.495665 0.175820 0.405944 Cl\n0.016184 0.662842 0.424402 Cl\n0.494891 0.500839 0.747849 Cl\n0.983816 0.337158 0.575598 Cl\n0.995665 0.675820 0.094056 Cl\n0.005109 0.500839 0.747849 Cl\n0.994891 0.499161 0.252151 Cl\n0.750000 0.416276 0.088944 Cl\n0.004335 0.175820 0.405944 Cl\n0.505109 0.499161 0.252151 Cl\n0.250000 0.582403 0.576735 Cl\n0.750000 0.083724 0.588944 Cl\n0.483816 0.837158 0.924402 Cl\n0.983816 0.162842 0.075598 Cl\n0.250000 0.242446 0.240966 Cl\n0.504335 0.824180 0.594056 Cl\n0.495665 0.324180 0.905944 Cl\n0.483816 0.662842 0.424402 Cl\n0.516184 0.337158 0.575598 Cl\n0.750000 0.757554 0.759034 Cl\n0.750000 0.417597 0.423265 Cl\n0.494891 0.999161 0.247849 Cl\n0.005109 0.999161 0.247849 Cl\n0.995665 0.824180 0.594056 Cl\n0.750000 0.742446 0.259034 Cl\n0.250000 0.916276 0.411056 Cl\n0.250000 0.257554 0.740966 Cl\n0.250000 0.917597 0.076735 Cl\n0.004335 0.324180 0.905944 Cl\n0.504335 0.675820 0.094056 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Cl"
],
"chemical_system": "Cl-Cs-Sb",
"density": 3.2699403995873153,
"density_atomic": 0.028678326119611665,
"volume": 1952.6941623592325,
"volume_molar": 20.998926976709985,
"formula_full": "Cs12 Sb8 Cl36",
"formula_reduced": "Cs3Sb2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -211.75762995,
"energy_per_atom": -3.781386249107143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -189.65362995,
"band_gap": 2.4583,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.309000Z",
"spacegroup": 62
},
{
"id": "mp-1523046",
"created_at": "2022-09-04T14:47:07.954163Z",
"structure_string": "Sr2 Hf1 Ti1 O6\n1.0\n0.000000 -4.042582 -4.042582\n4.042582 -0.000000 -4.042582\n4.042582 -4.042582 0.000000\nSr Hf Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.744058 0.255942 0.255942 O\n0.255942 0.744058 0.744058 O\n0.744058 0.255942 0.744058 O\n0.255942 0.744058 0.255942 O\n0.744058 0.744058 0.255942 O\n0.255942 0.255942 0.744058 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-O-Sr-Ti",
"density": 6.253414255409997,
"density_atomic": 0.07568215512843161,
"volume": 132.13154386301676,
"volume_molar": 7.957147559792011,
"formula_full": "Sr2 Hf1 Ti1 O6",
"formula_reduced": "Sr2HfTiO6",
"formula_anonymous": "ABC2D6",
"energy": -87.52828999,
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"energy_uncorrected": -83.40628999,
"band_gap": 2.4253,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:37:59.268000Z",
"spacegroup": 225
},
{
"id": "mp-505285",
"created_at": "2022-09-04T14:47:08.002050Z",
"structure_string": "K16 Co8 Si8 O32\n1.0\n5.502232 0.000000 0.000000\n0.000000 11.037604 0.000000\n0.000000 0.000000 15.865075\nK Co Si O\n16 8 8 32\ndirect\n0.057410 0.734323 0.686393 K\n0.496610 0.486479 0.938162 K\n0.503390 0.513521 0.438162 K\n0.503390 0.986479 0.938162 K\n0.496610 0.013521 0.438162 K\n0.448532 0.238224 0.817542 K\n0.551468 0.761776 0.317542 K\n0.551468 0.738224 0.817542 K\n0.448532 0.261776 0.317542 K\n0.942590 0.265677 0.186393 K\n0.942590 0.234323 0.686393 K\n0.057410 0.765677 0.186393 K\n0.006591 0.512566 0.061417 K\n0.993409 0.012566 0.061417 K\n0.993409 0.487434 0.561417 K\n0.006591 0.987434 0.561417 K\n0.538097 0.740687 0.564229 Co\n0.991982 0.490081 0.811121 Co\n0.008018 0.509919 0.311121 Co\n0.008018 0.990081 0.811121 Co\n0.991982 0.009919 0.311121 Co\n0.538097 0.759313 0.064229 Co\n0.461903 0.240687 0.564229 Co\n0.461903 0.259313 0.064229 Co\n0.967296 0.264819 0.435152 Si\n0.032704 0.735181 0.935152 Si\n0.032704 0.764819 0.435152 Si\n0.967296 0.235181 0.935152 Si\n0.509090 0.991894 0.688966 Si\n0.490910 0.008106 0.188966 Si\n0.490910 0.491894 0.688966 Si\n0.509090 0.508106 0.188966 Si\n0.217472 0.011821 0.710838 O\n0.782528 0.988179 0.210838 O\n0.782528 0.511821 0.710838 O\n0.217472 0.488179 0.210838 O\n0.568873 0.849388 0.662359 O\n0.431127 0.150612 0.162359 O\n0.431127 0.349388 0.662359 O\n0.568873 0.650612 0.162359 O\n0.418156 0.581672 0.609107 O\n0.581844 0.418328 0.109107 O\n0.581844 0.081672 0.609107 O\n0.418156 0.918328 0.109107 O\n0.844885 0.702298 0.504240 O\n0.155115 0.297702 0.004240 O\n0.155115 0.202298 0.504240 O\n0.702564 0.204634 0.979667 O\n0.329950 0.974824 0.274300 O\n0.670050 0.025176 0.774300 O\n0.670050 0.474824 0.274300 O\n0.329950 0.525176 0.774300 O\n0.926005 0.175542 0.352681 O\n0.073995 0.824458 0.852681 O\n0.073995 0.675542 0.352681 O\n0.926005 0.324458 0.852681 O\n0.088440 0.394464 0.403025 O\n0.911560 0.605536 0.903025 O\n0.911560 0.894464 0.403025 O\n0.088440 0.105536 0.903025 O\n0.702564 0.295366 0.479667 O\n0.297436 0.704634 0.979667 O\n0.297436 0.795366 0.479667 O\n0.844885 0.797702 0.004240 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Co",
"Si",
"O"
],
"chemical_system": "Co-K-O-Si",
"density": 3.1602562168523773,
"density_atomic": 0.06642386426689295,
"volume": 963.5091349525557,
"volume_molar": 9.066230678484573,
"formula_full": "K16 Co8 Si8 O32",
"formula_reduced": "K2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -426.22106535,
"energy_per_atom": -6.65970414609375,
"energy_above_hull": null,
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"energy_uncorrected": -391.13306535,
"band_gap": 2.7551,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.140000Z",
"spacegroup": 29
},
{
"id": "mp-1097380",
"created_at": "2022-09-04T14:47:05.734485Z",
"structure_string": "Li1 Ca2 Ag1\n1.0\n-6.266142 6.387362 8.858483\n6.266142 -6.387362 8.858483\n6.266142 6.387362 -8.858483\nLi Ca Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.265457 0.000000 0.265457 Ca\n0.734543 0.000000 0.734543 Ca\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Ag"
],
"chemical_system": "Ag-Ca-Li",
"density": 0.22827854038387277,
"density_atomic": 0.0028204530924577347,
"volume": 1418.2118506762372,
"volume_molar": 213.51678480681005,
"formula_full": "Li1 Ca2 Ag1",
"formula_reduced": "LiCa2Ag",
"formula_anonymous": "ABC2",
"energy": -4.27229858,
"energy_per_atom": -1.068074645,
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"structure_string": "K4 H20 S8 O36\n1.0\n13.704902 0.000000 0.000000\n0.000000 7.491368 0.000000\n0.000000 2.557611 8.209655\nK H S O\n4 20 8 36\ndirect\n0.468293 0.904656 0.775359 K\n0.968293 0.095344 0.724641 K\n0.531707 0.095344 0.224641 K\n0.031707 0.904656 0.275359 K\n0.432699 0.378234 0.514435 H\n0.932699 0.621766 0.985565 H\n0.567301 0.621766 0.485565 H\n0.067301 0.378234 0.014435 H\n0.725557 0.852763 0.967949 H\n0.225557 0.147237 0.532051 H\n0.274443 0.147237 0.032051 H\n0.774443 0.852763 0.467949 H\n0.793755 0.450895 0.796973 H\n0.293755 0.549105 0.703027 H\n0.206245 0.549105 0.203027 H\n0.706245 0.450895 0.296973 H\n0.669301 0.457415 0.784193 H\n0.169301 0.542585 0.715807 H\n0.330699 0.542585 0.215807 H\n0.830699 0.457415 0.284193 H\n0.725506 0.306318 0.950136 H\n0.225506 0.693682 0.549864 H\n0.274494 0.693682 0.049864 H\n0.774494 0.306318 0.450136 H\n0.475222 0.403384 0.754127 S\n0.975222 0.596616 0.745873 S\n0.524778 0.596616 0.245873 S\n0.024778 0.403384 0.254127 S\n0.798253 0.991009 0.122177 S\n0.298253 0.008991 0.377823 S\n0.201747 0.008991 0.877823 S\n0.701747 0.991009 0.622177 S\n0.495590 0.254936 0.901903 O\n0.995590 0.745064 0.598097 O\n0.504410 0.745064 0.098097 O\n0.004410 0.254936 0.401903 O\n0.566112 0.503313 0.677716 O\n0.066112 0.496687 0.822284 O\n0.433888 0.496687 0.322284 O\n0.933888 0.503313 0.177716 O\n0.401147 0.539824 0.769300 O\n0.901147 0.460176 0.730700 O\n0.598853 0.460176 0.230700 O\n0.098853 0.539824 0.269300 O\n0.433683 0.298509 0.633133 O\n0.933683 0.701491 0.866867 O\n0.566317 0.701491 0.366867 O\n0.066317 0.298509 0.133133 O\n0.825725 0.918050 0.294445 O\n0.325725 0.081950 0.205555 O\n0.174275 0.081950 0.705555 O\n0.674275 0.918050 0.794445 O\n0.882663 0.056202 0.017779 O\n0.382663 0.943798 0.482221 O\n0.117337 0.943798 0.982221 O\n0.617337 0.056202 0.517779 O\n0.720429 0.135628 0.094535 O\n0.220429 0.864372 0.405465 O\n0.279571 0.864372 0.905465 O\n0.779571 0.135628 0.594535 O\n0.752506 0.815717 0.083389 O\n0.252506 0.184283 0.416611 O\n0.247494 0.184283 0.916611 O\n0.747494 0.815717 0.583389 O\n0.728536 0.433532 0.857784 O\n0.228536 0.566468 0.642216 O\n0.271464 0.566468 0.142216 O\n0.771464 0.433532 0.357784 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S",
"density": 1.9879249460630164,
"density_atomic": 0.08067647976511308,
"volume": 842.8726711673559,
"volume_molar": 7.46455568901031,
"formula_full": "K4 H20 S8 O36",
"formula_reduced": "KH5S2O9",
"formula_anonymous": "AB2C5D9",
"energy": -398.0655426,
"energy_per_atom": -5.853905038235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.3335426,
"band_gap": 5.4879,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.308000Z",
"spacegroup": 14
},
{
"id": "mp-1235680",
"created_at": "2022-09-04T14:47:04.409368Z",
"structure_string": "Li1 Zn2 Ag1 W1 O6\n1.0\n2.913164 -3.414987 -3.499463\n0.003395 6.753875 -0.021814\n0.227444 0.019428 7.198733\nLi Zn Ag W O\n1 2 1 1 6\ndirect\n0.489110 0.476296 0.992588 Li\n0.075949 0.472668 0.237717 Zn\n0.916855 0.491422 0.761062 Zn\n0.997207 0.977142 0.499454 Ag\n0.996164 0.981270 0.999534 W\n0.308771 0.165513 0.386773 O\n0.684220 0.794761 0.611806 O\n0.035087 0.292278 0.983024 O\n0.443878 0.721711 0.864504 O\n0.546742 0.239759 0.132305 O\n0.955706 0.668840 0.014905 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Li",
"Zn",
"Ag",
"W",
"O"
],
"chemical_system": "Ag-Li-O-W-Zn",
"density": 5.931168113247682,
"density_atomic": 0.0747723765979206,
"volume": 147.1131519484952,
"volume_molar": 8.053964624373693,
"formula_full": "Li1 Zn2 Ag1 W1 O6",
"formula_reduced": "LiZn2AgWO6",
"formula_anonymous": "ABCD2E6",
"energy": -69.00640729999999,
"energy_per_atom": -6.273309754545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.4464073,
"band_gap": 2.5464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.049000Z",
"spacegroup": 2
}
]
}