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{
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{
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"structure_string": "Na5 W14 O42\n1.0\n-7.779166 0.000206 -0.000203\n-3.890300 15.557478 -11.666772\n0.000002 -3.891098 -3.891229\nNa W O\n5 14 42\ndirect\n0.638407 0.715313 0.856078 Na\n0.858432 0.286227 0.147854 Na\n0.068590 0.859110 0.430751 Na\n0.428350 0.141506 0.568973 Na\n0.210785 0.571240 0.282703 Na\n0.965346 0.569843 0.784312 W\n0.893591 0.714449 0.356431 W\n0.818836 0.858873 0.929128 W\n0.679723 0.141852 0.069566 W\n0.605958 0.286292 0.642119 W\n0.537482 0.427902 0.212787 W\n0.750809 0.000299 0.499582 W\n0.393280 0.714132 0.355297 W\n0.467692 0.569358 0.783571 W\n0.321078 0.858769 0.927010 W\n0.250744 0.000233 0.497683 W\n0.108383 0.286643 0.642521 W\n0.177108 0.142009 0.069300 W\n0.037678 0.428226 0.213042 W\n0.856699 0.785370 0.140536 O\n0.789343 0.928492 0.713687 O\n0.929038 0.642977 0.570791 O\n0.857257 0.786130 0.641108 O\n0.930699 0.642886 0.071169 O\n0.789566 0.927055 0.218297 O\n0.857560 0.285718 0.641450 O\n0.571697 0.856203 0.926098 O\n0.927525 0.144176 0.069995 O\n0.787706 0.427501 0.214043 O\n0.643492 0.714459 0.355288 O\n0.715359 0.572111 0.786552 O\n0.710551 0.071942 0.782841 O\n0.712011 0.071935 0.286898 O\n0.642025 0.213384 0.852719 O\n0.576846 0.355808 0.930046 O\n0.643139 0.214557 0.353943 O\n0.497524 0.500485 0.496771 O\n0.575072 0.356362 0.425582 O\n0.497946 0.500360 0.001573 O\n0.431505 0.643209 0.572133 O\n0.428880 0.642297 0.071652 O\n0.283149 0.927834 0.709059 O\n0.283392 0.927580 0.214276 O\n0.357937 0.786139 0.638956 O\n0.357867 0.784860 0.137575 O\n0.358122 0.284499 0.641623 O\n0.428318 0.142626 0.071574 O\n0.286850 0.429205 0.211577 O\n0.215709 0.571449 0.784027 O\n0.071255 0.857152 0.927089 O\n0.143401 0.714608 0.357818 O\n0.500083 0.000853 0.498227 O\n0.003984 0.500982 0.003158 O\n0.142796 0.213985 0.356853 O\n0.005231 0.500550 0.497647 O\n0.142709 0.214613 0.857289 O\n0.069518 0.356770 0.928364 O\n0.216702 0.071815 0.285270 O\n0.070383 0.356138 0.423857 O\n0.216993 0.072382 0.781011 O\n0.001213 0.998626 0.497254 O\n",
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{
"id": "mp-1200571",
"created_at": "2022-09-04T14:41:25.082027Z",
"structure_string": "La8 Er8 S24\n1.0\n4.013110 0.000000 0.000000\n0.000000 11.083493 0.000000\n0.000000 4.311910 21.221797\nLa Er S\n8 8 24\ndirect\n0.250000 0.302668 0.764829 La\n0.750000 0.697332 0.235171 La\n0.250000 0.907927 0.863447 La\n0.750000 0.092073 0.136553 La\n0.250000 0.692133 0.730892 La\n0.750000 0.307867 0.269108 La\n0.250000 0.800171 0.534057 La\n0.750000 0.199829 0.465943 La\n0.250000 0.551471 0.416967 Er\n0.750000 0.448529 0.583033 Er\n0.250000 0.971427 0.350881 Er\n0.750000 0.028573 0.649119 Er\n0.250000 0.821534 0.047279 Er\n0.750000 0.178466 0.952721 Er\n0.250000 0.476815 0.088376 Er\n0.750000 0.523185 0.911624 Er\n0.250000 0.085652 0.035976 S\n0.750000 0.914348 0.964024 S\n0.250000 0.204321 0.367609 S\n0.750000 0.795679 0.632391 S\n0.250000 0.745975 0.325247 S\n0.750000 0.254025 0.674753 S\n0.250000 0.635755 0.963832 S\n0.750000 0.364245 0.036168 S\n0.250000 0.505880 0.221876 S\n0.750000 0.494120 0.778124 S\n0.250000 0.251544 0.175226 S\n0.750000 0.748456 0.824774 S\n0.250000 0.876009 0.164083 S\n0.750000 0.123991 0.835917 S\n0.250000 0.356694 0.515260 S\n0.750000 0.643306 0.484740 S\n0.250000 0.057107 0.556557 S\n0.750000 0.942893 0.443443 S\n0.250000 0.962982 0.728036 S\n0.750000 0.037018 0.271964 S\n0.250000 0.546295 0.633118 S\n0.750000 0.453705 0.366882 S\n0.250000 0.341529 0.900543 S\n0.750000 0.658471 0.099457 S\n",
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"updated_at": "2021-11-28T01:35:20.585000Z",
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},
{
"id": "mp-1017484",
"created_at": "2022-09-04T14:41:25.083585Z",
"structure_string": "La2 Mg12 Nb2\n1.0\n5.182758 0.000000 0.000000\n0.000000 6.141735 0.000000\n0.000000 0.000000 11.894590\nLa Mg Nb\n2 12 2\ndirect\n0.500000 0.000000 0.173397 La\n0.500000 0.500000 0.673397 La\n0.500000 0.250337 0.420791 Mg\n0.500000 0.749663 0.420791 Mg\n0.000000 0.735197 0.082003 Mg\n0.000000 0.264803 0.082003 Mg\n0.000000 0.000000 0.341269 Mg\n0.000000 0.500000 0.315294 Mg\n0.500000 0.750337 0.920791 Mg\n0.500000 0.249663 0.920791 Mg\n0.000000 0.235197 0.582003 Mg\n0.000000 0.764803 0.582003 Mg\n0.000000 0.500000 0.841269 Mg\n0.000000 0.000000 0.815294 Mg\n0.500000 0.500000 0.164448 Nb\n0.500000 0.000000 0.664448 Nb\n",
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"elements": [
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],
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"volume": 378.6181954482772,
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"formula_full": "La2 Mg12 Nb2",
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},
{
"id": "mp-1306729",
"created_at": "2022-09-04T14:41:25.181822Z",
"structure_string": "Li4 Mn2 Co6 O16\n1.0\n-0.005449 5.779761 -0.003717\n-3.124774 2.890168 4.154935\n5.717639 -0.010753 8.390919\nLi Mn Co O\n4 2 6 16\ndirect\n0.013574 0.500134 0.500119 Li\n0.487282 0.499136 0.000020 Li\n0.513615 0.500032 0.499688 Li\n0.986860 0.500362 0.000426 Li\n0.987534 0.999653 0.000085 Mn\n0.512573 0.999832 0.500017 Mn\n0.012751 0.999934 0.500017 Co\n0.251388 0.998140 0.749561 Co\n0.249292 0.000619 0.249677 Co\n0.486957 0.999776 0.999986 Co\n0.749093 0.999327 0.250728 Co\n0.748328 0.002557 0.749636 Co\n0.118869 0.792407 0.377574 O\n0.589213 0.792863 0.876895 O\n0.912073 0.207845 0.622514 O\n0.377686 0.208396 0.123078 O\n0.622793 0.787394 0.375743 O\n0.090132 0.790196 0.874777 O\n0.409918 0.212410 0.624245 O\n0.877309 0.210095 0.125049 O\n0.834011 0.795580 0.106643 O\n0.364549 0.794803 0.607654 O\n0.341798 0.793042 0.108287 O\n0.869770 0.796105 0.607755 O\n0.630152 0.206509 0.892127 O\n0.158802 0.204491 0.392377 O\n0.138788 0.204096 0.892981 O\n0.664890 0.204268 0.392341 O\n",
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{
"id": "mp-34234",
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"structure_string": "Al12 Ni6 O24\n1.0\n2.885879 4.984553 0.000000\n-2.885879 4.984553 0.000000\n0.000000 0.028557 13.995028\nAl Ni O\n12 6 24\ndirect\n0.833056 0.328809 0.167442 Al\n0.999273 0.999273 0.004020 Al\n0.004902 0.004902 0.378936 Al\n0.328809 0.833056 0.167442 Al\n0.500430 0.000142 0.499339 Al\n0.674201 0.674201 0.708389 Al\n0.000142 0.500430 0.499339 Al\n0.326770 0.326770 0.287927 Al\n0.170244 0.665867 0.831824 Al\n0.665867 0.170244 0.831824 Al\n0.995313 0.995313 0.622066 Al\n0.660460 0.660460 0.959851 Al\n0.334653 0.334653 0.041668 Ni\n0.665953 0.665953 0.332644 Ni\n0.832940 0.832940 0.167530 Ni\n0.334419 0.334419 0.666622 Ni\n0.500061 0.500061 0.499721 Ni\n0.169030 0.169030 0.832290 Ni\n0.703752 0.162873 0.084993 O\n0.006145 0.006145 0.250154 O\n0.162873 0.703752 0.084993 O\n0.146297 0.146297 0.089858 O\n0.499570 0.499570 0.241993 O\n0.342841 0.845260 0.422512 O\n0.485364 0.990754 0.244125 O\n0.657314 0.657314 0.088741 O\n0.845260 0.342841 0.422512 O\n0.675626 0.675626 0.578319 O\n0.990754 0.485364 0.244125 O\n0.830860 0.830860 0.423586 O\n0.006844 0.516078 0.754594 O\n0.169145 0.169145 0.577438 O\n0.154658 0.658003 0.578318 O\n0.347147 0.347147 0.900184 O\n0.324937 0.324937 0.420253 O\n0.516078 0.006844 0.754594 O\n0.503758 0.503758 0.755148 O\n0.658003 0.154658 0.578318 O\n0.841737 0.841737 0.916339 O\n0.832791 0.311872 0.917711 O\n0.992472 0.992472 0.754582 O\n0.311872 0.832791 0.917711 O\n",
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},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 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"O"
],
"chemical_system": "Cs-O-Pb",
"density": 5.2301946772450085,
"density_atomic": 0.03530964926253384,
"volume": 1019.5513337539343,
"volume_molar": 17.055226788644255,
"formula_full": "Cs16 Pb4 O16",
"formula_reduced": "Cs4PbO4",
"formula_anonymous": "AB4C4",
"energy": -162.61852564,
"energy_per_atom": -4.517181267777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.62652564,
"band_gap": 1.7688999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.193000Z",
"spacegroup": 14
}
]
}