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{
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Mn\n0.999553 0.750191 0.751545 Mn\n0.502828 0.248440 0.249150 Mn\n0.502648 0.248231 0.749003 Mn\n0.502913 0.749234 0.250991 Mn\n0.500447 0.749809 0.748455 Mn\n0.103045 0.268572 0.105382 O\n0.103015 0.268464 0.605545 O\n0.102155 0.767343 0.101957 O\n0.104957 0.771551 0.606446 O\n0.610827 0.265562 0.107523 O\n0.610798 0.265505 0.607626 O\n0.610418 0.766288 0.108177 O\n0.604519 0.769592 0.602500 O\n0.396955 0.231427 0.394619 O\n0.396985 0.231535 0.894456 O\n0.397844 0.732656 0.398043 O\n0.395042 0.728448 0.893555 O\n0.889173 0.234437 0.392475 O\n0.889202 0.234494 0.892375 O\n0.889582 0.733711 0.391824 O\n0.895481 0.730407 0.897501 O\n0.140925 0.235682 0.357640 O\n0.140935 0.235644 0.857429 O\n0.141000 0.735272 0.358559 O\n0.145736 0.730352 0.851849 O\n0.644898 0.230128 0.355509 O\n0.644789 0.230151 0.855462 O\n0.645822 0.729373 0.354673 O\n0.645117 0.730161 0.853950 O\n0.359075 0.264317 0.142360 O\n0.359065 0.264355 0.642571 O\n0.358999 0.764727 0.141441 O\n0.354263 0.769647 0.648152 O\n0.855102 0.269871 0.144491 O\n0.855211 0.269848 0.644538 O\n0.854178 0.770626 0.145327 O\n0.854883 0.769838 0.646051 O\n0.358907 0.486320 0.141627 O\n0.357326 0.487172 0.644410 O\n0.359191 0.984621 0.142231 O\n0.356026 0.978953 0.646254 O\n0.854224 0.479436 0.145263 O\n0.855200 0.480498 0.645626 O\n0.855074 0.980070 0.144562 O\n0.854874 0.979806 0.644928 O\n0.141093 0.013679 0.358373 O\n0.142674 0.012827 0.855591 O\n0.140808 0.515378 0.357769 O\n0.143973 0.521046 0.853747 O\n0.645776 0.020563 0.354737 O\n0.644800 0.019501 0.854373 O\n0.644925 0.519929 0.355438 O\n0.645125 0.520193 0.855073 O\n0.398423 0.016905 0.397434 O\n0.397546 0.019002 0.894942 O\n0.396359 0.519042 0.395243 O\n0.394460 0.520965 0.893155 O\n0.889161 0.015416 0.392611 O\n0.889812 0.014921 0.892153 O\n0.889535 0.516426 0.391716 O\n0.894917 0.520092 0.897724 O\n0.101577 0.483094 0.102567 O\n0.102454 0.480997 0.605059 O\n0.103640 0.980957 0.104758 O\n0.105539 0.979034 0.606846 O\n0.610838 0.484583 0.107389 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O\n0.758861 0.874848 0.462010 O\n0.758321 0.874328 0.961666 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.7506367304119905,
"density_atomic": 0.08893483995026888,
"volume": 1799.0699717846207,
"volume_molar": 6.771407879485134,
"formula_full": "Sr12 Ca20 Mn32 O96",
"formula_reduced": "Sr3Ca5Mn8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1221.9098941,
"energy_per_atom": -7.636936838125,
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"band_gap": 0.1762999999999999,
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"total_magnetization": 96.000012,
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"updated_at": "2021-11-28T01:36:18.877000Z",
"spacegroup": 2
},
{
"id": "mp-1198112",
"created_at": "2022-09-04T14:45:17.846747Z",
"structure_string": "Nb16 P16 Cl96 O32\n1.0\n0.002549 0.000000 15.108651\n17.574050 0.000000 -0.880731\n0.000000 17.733861 0.000000\nNb P Cl O\n16 16 96 32\ndirect\n0.041068 0.349858 0.506085 Nb\n0.458932 0.650142 0.006085 Nb\n0.958932 0.650142 0.493915 Nb\n0.541068 0.349858 0.993915 Nb\n0.872763 0.464531 0.390313 Nb\n0.627237 0.535469 0.890313 Nb\n0.127237 0.535469 0.609687 Nb\n0.372763 0.464531 0.109687 Nb\n0.063179 0.148962 0.986633 Nb\n0.436821 0.851038 0.486633 Nb\n0.936821 0.851038 0.013367 Nb\n0.563179 0.148962 0.513367 Nb\n0.847498 0.048485 0.068630 Nb\n0.652502 0.951515 0.568630 Nb\n0.152502 0.951515 0.931370 Nb\n0.347498 0.048485 0.431370 Nb\n0.963456 0.180833 0.389138 P\n0.536544 0.819167 0.889138 P\n0.036544 0.819167 0.610862 P\n0.463456 0.180833 0.110862 P\n0.762479 0.602282 0.267604 P\n0.737521 0.397718 0.767604 P\n0.237521 0.397718 0.732396 P\n0.262479 0.602282 0.232396 P\n0.978352 0.338505 0.038200 P\n0.521648 0.661495 0.538200 P\n0.021648 0.661495 0.961800 P\n0.478352 0.338505 0.461800 P\n0.681374 0.935592 0.183395 P\n0.818626 0.064408 0.683395 P\n0.318626 0.064408 0.816605 P\n0.181374 0.935592 0.316605 P\n0.923425 0.319129 0.589662 Cl\n0.576575 0.680871 0.089662 Cl\n0.076575 0.680871 0.410338 Cl\n0.423425 0.319129 0.910338 Cl\n0.130217 0.362643 0.396020 Cl\n0.369783 0.637357 0.896020 Cl\n0.869783 0.637357 0.603980 Cl\n0.630217 0.362643 0.103980 Cl\n0.133603 0.261342 0.560854 Cl\n0.366397 0.738658 0.060854 Cl\n0.866397 0.738658 0.439146 Cl\n0.633603 0.261342 0.939146 Cl\n0.010187 0.198681 0.285704 Cl\n0.489813 0.801319 0.785704 Cl\n0.989813 0.801319 0.714296 Cl\n0.510187 0.198681 0.214296 Cl\n0.836302 0.150018 0.377670 Cl\n0.663698 0.849982 0.877670 Cl\n0.163698 0.849982 0.622330 Cl\n0.336302 0.150018 0.122330 Cl\n0.021235 0.088574 0.427007 Cl\n0.478765 0.911426 0.927007 Cl\n0.978765 0.911426 0.572993 Cl\n0.521235 0.088574 0.072993 Cl\n0.973554 0.501670 0.292727 Cl\n0.526446 0.498330 0.792727 Cl\n0.026446 0.498330 0.707273 Cl\n0.473554 0.501670 0.207273 Cl\n0.754757 0.462387 0.478029 Cl\n0.745243 0.537613 0.978029 Cl\n0.245243 0.537613 0.521971 Cl\n0.254757 0.462387 0.021971 Cl\n0.799320 0.373298 0.312868 Cl\n0.700680 0.626702 0.812868 Cl\n0.200680 0.626702 0.687132 Cl\n0.299320 0.373298 0.187132 Cl\n0.858899 0.676920 0.235939 Cl\n0.641101 0.323080 0.735939 Cl\n0.141101 0.323080 0.764061 Cl\n0.358899 0.676920 0.264061 Cl\n0.659568 0.664361 0.291965 Cl\n0.840432 0.335639 0.791965 Cl\n0.340432 0.335639 0.708035 Cl\n0.159568 0.664361 0.208035 Cl\n0.729545 0.544111 0.175409 Cl\n0.770455 0.455889 0.675409 Cl\n0.270455 0.455889 0.824591 Cl\n0.229545 0.544111 0.324591 Cl\n0.986810 0.170964 0.872567 Cl\n0.513190 0.829036 0.372567 Cl\n0.013190 0.829036 0.127433 Cl\n0.486810 0.170964 0.627433 Cl\n0.106861 0.151686 0.115809 Cl\n0.393139 0.848314 0.615809 Cl\n0.893139 0.848314 0.884191 Cl\n0.606861 0.151686 0.384191 Cl\n0.182315 0.233242 0.954482 Cl\n0.317685 0.766758 0.454482 Cl\n0.817685 0.766758 0.045518 Cl\n0.682315 0.233242 0.545518 Cl\n0.015078 0.403694 0.950221 Cl\n0.484922 0.596306 0.450221 Cl\n0.984922 0.596306 0.049779 Cl\n0.515078 0.403694 0.549779 Cl\n0.853378 0.360612 0.058844 Cl\n0.646622 0.639388 0.558844 Cl\n0.146622 0.639388 0.941156 Cl\n0.353378 0.360612 0.441156 Cl\n0.047469 0.378982 0.126023 Cl\n0.452531 0.621018 0.626023 Cl\n0.952531 0.621018 0.873977 Cl\n0.547469 0.378982 0.373977 Cl\n0.909906 0.021737 0.187782 Cl\n0.590094 0.978263 0.687782 Cl\n0.090094 0.978263 0.812218 Cl\n0.409906 0.021737 0.312218 Cl\n0.758214 0.040313 0.959636 Cl\n0.741786 0.959687 0.459636 Cl\n0.241786 0.959687 0.040364 Cl\n0.258214 0.040313 0.540364 Cl\n0.775523 0.152294 0.117508 Cl\n0.724477 0.847706 0.617508 Cl\n0.224477 0.847706 0.882492 Cl\n0.275523 0.152294 0.382492 Cl\n0.647941 0.007681 0.263221 Cl\n0.852059 0.992319 0.763221 Cl\n0.352059 0.992319 0.736779 Cl\n0.147941 0.007681 0.236779 Cl\n0.751029 0.858546 0.236024 Cl\n0.748971 0.141454 0.736024 Cl\n0.248971 0.141454 0.763976 Cl\n0.251029 0.858546 0.263976 Cl\n0.568781 0.880730 0.152181 Cl\n0.931219 0.119270 0.652181 Cl\n0.431219 0.119270 0.847819 Cl\n0.068781 0.880730 0.347819 Cl\n0.978339 0.246530 0.440673 O\n0.521661 0.753470 0.940673 O\n0.021661 0.753470 0.559327 O\n0.478339 0.246530 0.059327 O\n0.785732 0.553924 0.332510 O\n0.714268 0.446076 0.832510 O\n0.214268 0.446076 0.667490 O\n0.285732 0.553924 0.167490 O\n0.916391 0.565490 0.445158 O\n0.583609 0.434510 0.945158 O\n0.083609 0.434510 0.554842 O\n0.416391 0.565490 0.054842 O\n0.945951 0.404434 0.441457 O\n0.554049 0.595566 0.941457 O\n0.054049 0.595566 0.558543 O\n0.445951 0.404434 0.058543 O\n0.990013 0.256621 0.023708 O\n0.509987 0.743379 0.523708 O\n0.009987 0.743379 0.976292 O\n0.490013 0.256621 0.476292 O\n0.727521 0.971960 0.117672 O\n0.772479 0.028040 0.617672 O\n0.272479 0.028040 0.882328 O\n0.227521 0.971960 0.382328 O\n0.888164 0.939109 0.039569 O\n0.611836 0.060891 0.539569 O\n0.111836 0.060891 0.960431 O\n0.388164 0.939109 0.460431 O\n0.943764 0.098495 0.027415 O\n0.556236 0.901505 0.527415 O\n0.056236 0.901505 0.972585 O\n0.443764 0.098495 0.472585 O\n",
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"elements": [
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"Cl",
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],
"chemical_system": "Cl-Nb-O-P",
"density": 2.0797746905960763,
"density_atomic": 0.03397938103399481,
"volume": 4708.737920797537,
"volume_molar": 17.722926600620315,
"formula_full": "Nb16 P16 Cl96 O32",
"formula_reduced": "NbP(Cl3O)2",
"formula_anonymous": "ABC2D6",
"energy": -885.55690344,
"energy_per_atom": -5.5347306465,
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"band_gap": 2.6726,
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"updated_at": "2021-11-28T01:36:54.875000Z",
"spacegroup": 14
},
{
"id": "mp-638022",
"created_at": "2022-09-04T14:44:26.584700Z",
"structure_string": "Sb32 Pb40 S88\n1.0\n23.850824 0.000000 0.000000\n0.000000 8.161898 0.000000\n0.000000 4.000721 21.711562\nSb Pb S\n32 40 88\ndirect\n0.731439 0.656439 0.438350 Sb\n0.231439 0.843561 0.061650 Sb\n0.620356 0.620633 0.015138 Sb\n0.062269 0.362100 0.969114 Sb\n0.716231 0.566051 0.613364 Sb\n0.043821 0.482969 0.790428 Sb\n0.604641 0.944400 0.375961 Sb\n0.104641 0.555600 0.124039 Sb\n0.120356 0.879367 0.484862 Sb\n0.879644 0.120633 0.515138 Sb\n0.465321 0.481134 0.281723 Sb\n0.937731 0.637900 0.030886 Sb\n0.965321 0.018866 0.218277 Sb\n0.534679 0.518866 0.718277 Sb\n0.562269 0.137900 0.530886 Sb\n0.437731 0.862100 0.469114 Sb\n0.456179 0.982969 0.290428 Sb\n0.309527 0.937645 0.369538 Sb\n0.956179 0.517031 0.209572 Sb\n0.809527 0.562355 0.130462 Sb\n0.190473 0.437645 0.869538 Sb\n0.690473 0.062355 0.630462 Sb\n0.768561 0.156439 0.938350 Sb\n0.543821 0.017031 0.709572 Sb\n0.268561 0.343561 0.561650 Sb\n0.395359 0.055600 0.624039 Sb\n0.034679 0.981134 0.781723 Sb\n0.283769 0.433949 0.386636 Sb\n0.783769 0.066051 0.113364 Sb\n0.379644 0.379367 0.984862 Sb\n0.895359 0.444400 0.875961 Sb\n0.216231 0.933949 0.886636 Sb\n0.839782 0.281779 0.691827 Pb\n0.069595 0.897210 0.953010 Pb\n0.677519 0.730187 0.791308 Pb\n0.930405 0.102790 0.046990 Pb\n0.838646 0.774108 0.693530 Pb\n0.661354 0.274108 0.193530 Pb\n0.569595 0.602790 0.546990 Pb\n0.500231 0.179539 0.877181 Pb\n0.094935 0.072144 0.131073 Pb\n0.233020 0.356659 0.040379 Pb\n0.161354 0.225892 0.306470 Pb\n0.266980 0.856659 0.540379 Pb\n0.322481 0.269813 0.208692 Pb\n0.999840 0.186947 0.388702 Pb\n0.499769 0.820461 0.122819 Pb\n0.160218 0.718221 0.308173 Pb\n0.999769 0.679539 0.377181 Pb\n0.430405 0.397210 0.453010 Pb\n0.766980 0.643341 0.959621 Pb\n0.000231 0.320461 0.622819 Pb\n0.339782 0.218221 0.808173 Pb\n0.674965 0.226728 0.795058 Pb\n0.338646 0.725892 0.806470 Pb\n0.500160 0.686947 0.888702 Pb\n0.365024 0.881801 0.985975 Pb\n0.594935 0.427856 0.368927 Pb\n0.822481 0.230187 0.291308 Pb\n0.177519 0.769813 0.708692 Pb\n0.865024 0.618199 0.514025 Pb\n0.634976 0.118199 0.014025 Pb\n0.660218 0.781779 0.191827 Pb\n0.174965 0.273272 0.704942 Pb\n0.825035 0.726728 0.295058 Pb\n0.325035 0.773272 0.204942 Pb\n0.905065 0.927856 0.868927 Pb\n0.000160 0.813053 0.611298 Pb\n0.499840 0.313053 0.111298 Pb\n0.733020 0.143341 0.459621 Pb\n0.405065 0.572144 0.631073 Pb\n0.134976 0.381801 0.485975 Pb\n0.914643 0.555508 0.631940 S\n0.444321 0.141479 0.014073 S\n0.633917 0.370406 0.488938 S\n0.911841 0.972501 0.314406 S\n0.908314 0.064848 0.626150 S\n0.251181 0.483428 0.278264 S\n0.973251 0.757323 0.754737 S\n0.280224 0.689364 0.919129 S\n0.588159 0.472501 0.814406 S\n0.328564 0.286459 0.656187 S\n0.375002 0.734472 0.332728 S\n0.472862 0.267601 0.748383 S\n0.439407 0.601806 0.011278 S\n0.408314 0.435152 0.873850 S\n0.249471 0.987978 0.276790 S\n0.527138 0.732399 0.251617 S\n0.751181 0.016572 0.221736 S\n0.793209 0.447020 0.402179 S\n0.375255 0.185093 0.326918 S\n0.750529 0.012022 0.723210 S\n0.473251 0.742677 0.745263 S\n0.780224 0.810636 0.580871 S\n0.972862 0.232399 0.751617 S\n0.987164 0.171642 0.935007 S\n0.055679 0.641479 0.514073 S\n0.171436 0.786459 0.156187 S\n0.327274 0.813886 0.654346 S\n0.875255 0.314907 0.173082 S\n0.719776 0.310636 0.080871 S\n0.480945 0.851691 0.571372 S\n0.091686 0.935152 0.373850 S\n0.671436 0.713541 0.343813 S\n0.828564 0.213541 0.843813 S\n0.295383 0.605992 0.094326 S\n0.672726 0.186114 0.345654 S\n0.584300 0.969773 0.813427 S\n0.085357 0.444492 0.368060 S\n0.411841 0.527499 0.185594 S\n0.980945 0.648309 0.928628 S\n0.124998 0.234472 0.832728 S\n0.749471 0.512022 0.223210 S\n0.206791 0.552980 0.597821 S\n0.084300 0.530227 0.686573 S\n0.276602 0.156331 0.916783 S\n0.866083 0.870406 0.988938 S\n0.414643 0.944492 0.868060 S\n0.939407 0.898194 0.488722 S\n0.223398 0.656331 0.416783 S\n0.723398 0.843669 0.083217 S\n0.248819 0.983428 0.778264 S\n0.133917 0.129594 0.011062 S\n0.293209 0.052980 0.097821 S\n0.915700 0.469773 0.313427 S\n0.860577 0.389407 0.982163 S\n0.012836 0.828358 0.064993 S\n0.026749 0.242677 0.245263 S\n0.219776 0.189364 0.419129 S\n0.415700 0.030227 0.186573 S\n0.519055 0.148309 0.428628 S\n0.366083 0.629594 0.511062 S\n0.487164 0.328358 0.564993 S\n0.360577 0.110593 0.517837 S\n0.624998 0.265528 0.667272 S\n0.512836 0.671642 0.435007 S\n0.250529 0.487978 0.776790 S\n0.776602 0.343669 0.583217 S\n0.875002 0.765528 0.167272 S\n0.555679 0.858521 0.985927 S\n0.827274 0.686114 0.845654 S\n0.560593 0.398194 0.988722 S\n0.019055 0.351691 0.071372 S\n0.172726 0.313886 0.154346 S\n0.639423 0.889407 0.482163 S\n0.706791 0.947020 0.902179 S\n0.204617 0.105992 0.594326 S\n0.526749 0.257323 0.254737 S\n0.624745 0.814907 0.673082 S\n0.944321 0.358521 0.485927 S\n0.027138 0.767601 0.248383 S\n0.704617 0.394008 0.905674 S\n0.795383 0.894008 0.405674 S\n0.585357 0.055508 0.131940 S\n0.088159 0.027499 0.685594 S\n0.124745 0.685093 0.826918 S\n0.060593 0.101806 0.511278 S\n0.748819 0.516572 0.721736 S\n0.591686 0.564848 0.126150 S\n0.139423 0.610593 0.017837 S\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.895621274928444,
"density_atomic": 0.03785596860734932,
"volume": 4226.5461930074025,
"volume_molar": 15.908035064332942,
"formula_full": "Sb32 Pb40 S88",
"formula_reduced": "Sb4Pb5S11",
"formula_anonymous": "A4B5C11",
"energy": -750.54174579,
"energy_per_atom": -4.6908859111875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -706.27774579,
"band_gap": 1.3758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 14
}
]
}