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{
"id": "mp-1196779",
"created_at": "2022-09-04T14:47:35.487314Z",
"structure_string": "La4 H56 Pt2 N8 Cl12 O52\n1.0\n7.024345 0.000000 0.000000\n0.000000 16.685635 0.000000\n-0.828598 0.000000 13.524882\nLa H Pt N Cl O\n4 56 2 8 12 52\ndirect\n0.502442 0.190650 0.649185 La\n0.497558 0.690650 0.850815 La\n0.497558 0.809350 0.350815 La\n0.502442 0.309350 0.149185 La\n0.289061 0.338943 0.935113 H\n0.710939 0.838943 0.564887 H\n0.710939 0.661057 0.064887 H\n0.289061 0.161057 0.435113 H\n0.193929 0.259404 0.975814 H\n0.806071 0.759404 0.524186 H\n0.806071 0.740596 0.024186 H\n0.193929 0.240596 0.475814 H\n0.901111 0.099123 0.701082 H\n0.098889 0.599123 0.798918 H\n0.098889 0.900877 0.298918 H\n0.901111 0.400877 0.201082 H\n0.759795 0.066639 0.779079 H\n0.240205 0.566639 0.720921 H\n0.240205 0.933361 0.220921 H\n0.759795 0.433361 0.279079 H\n0.115150 0.281019 0.681928 H\n0.884850 0.781019 0.818072 H\n0.884850 0.718981 0.318072 H\n0.115150 0.218981 0.181928 H\n0.274564 0.334945 0.735755 H\n0.725436 0.834945 0.764245 H\n0.725436 0.665055 0.264245 H\n0.274564 0.165055 0.235755 H\n0.484274 0.155757 0.885256 H\n0.515726 0.655757 0.614744 H\n0.515726 0.844243 0.114744 H\n0.484274 0.344243 0.385256 H\n0.320592 0.101972 0.836128 H\n0.679408 0.601972 0.663872 H\n0.679408 0.898028 0.163872 H\n0.320592 0.398028 0.336128 H\n0.760358 0.098535 0.488266 H\n0.239642 0.598535 0.011734 H\n0.239642 0.901465 0.511734 H\n0.760358 0.401465 0.988266 H\n0.691124 0.179374 0.441844 H\n0.308876 0.679374 0.058156 H\n0.308876 0.820626 0.558156 H\n0.691124 0.320626 0.941844 H\n0.687718 0.349809 0.555182 H\n0.312282 0.849809 0.944818 H\n0.312282 0.650191 0.444818 H\n0.687718 0.150191 0.055182 H\n0.471117 0.369463 0.562703 H\n0.528883 0.869463 0.937297 H\n0.528883 0.630537 0.437297 H\n0.471117 0.130537 0.062703 H\n0.408069 0.446337 0.854368 H\n0.591931 0.946337 0.645632 H\n0.591931 0.553663 0.145632 H\n0.408069 0.053663 0.354368 H\n0.187514 0.440070 0.837467 H\n0.812486 0.940070 0.662533 H\n0.812486 0.559930 0.162533 H\n0.187514 0.059930 0.337467 H\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.219306 0.455670 0.121657 N\n0.780694 0.955670 0.378343 N\n0.780694 0.544330 0.878343 N\n0.219306 0.044330 0.621657 N\n0.821071 0.283854 0.774787 N\n0.178929 0.783854 0.725213 N\n0.178929 0.716146 0.225213 N\n0.821071 0.216146 0.274787 N\n0.988412 0.362832 0.459735 Cl\n0.011588 0.862832 0.040265 Cl\n0.011588 0.637168 0.540265 Cl\n0.988412 0.137168 0.959735 Cl\n0.298645 0.485754 0.585903 Cl\n0.701355 0.985754 0.914097 Cl\n0.701355 0.514246 0.414097 Cl\n0.298645 0.014246 0.085903 Cl\n0.152805 0.525244 0.353925 Cl\n0.847195 0.025244 0.146075 Cl\n0.847195 0.474756 0.646075 Cl\n0.152805 0.974756 0.853925 Cl\n0.287164 0.301449 0.992509 O\n0.712836 0.801449 0.507491 O\n0.712836 0.698551 0.007491 O\n0.287164 0.198551 0.492509 O\n0.765131 0.091369 0.713356 O\n0.234869 0.591369 0.786644 O\n0.234869 0.908631 0.286644 O\n0.765131 0.408631 0.213356 O\n0.253986 0.291800 0.686246 O\n0.746014 0.791800 0.813754 O\n0.746014 0.708200 0.313754 O\n0.253986 0.208200 0.186246 O\n0.418876 0.141416 0.821821 O\n0.581124 0.641416 0.678179 O\n0.581124 0.858584 0.178179 O\n0.418876 0.358584 0.321821 O\n0.694419 0.148487 0.503739 O\n0.305581 0.648487 0.996261 O\n0.305581 0.851513 0.496261 O\n0.694419 0.351513 0.003739 O\n0.559901 0.325663 0.548909 O\n0.440099 0.825663 0.951091 O\n0.440099 0.674337 0.451091 O\n0.559901 0.174337 0.048909 O\n0.154421 0.392420 0.160421 O\n0.845579 0.892420 0.339579 O\n0.845579 0.607580 0.839579 O\n0.154421 0.107580 0.660421 O\n0.399852 0.457630 0.109772 O\n0.600148 0.957630 0.390228 O\n0.600148 0.542370 0.890228 O\n0.399852 0.042370 0.609772 O\n0.114897 0.513096 0.095798 O\n0.885103 0.013096 0.404202 O\n0.885103 0.486904 0.904202 O\n0.114897 0.986904 0.595798 O\n0.856791 0.258700 0.688456 O\n0.143209 0.758700 0.811544 O\n0.143209 0.741300 0.311544 O\n0.856791 0.241300 0.188456 O\n0.648565 0.276227 0.800814 O\n0.351435 0.776227 0.699186 O\n0.351435 0.723773 0.199186 O\n0.648565 0.223773 0.300814 O\n0.945378 0.313951 0.831666 O\n0.054622 0.813951 0.668334 O\n0.054622 0.686049 0.168334 O\n0.945378 0.186049 0.331666 O\n0.303769 0.407637 0.842453 O\n0.696231 0.907637 0.657547 O\n0.696231 0.592363 0.157547 O\n0.303769 0.092363 0.342453 O\n",
"nsites": 134,
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"elements": [
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"N",
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],
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"density": 2.484422747435721,
"density_atomic": 0.0845323107291203,
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"volume_molar": 7.12406972914494,
"formula_full": "La4 H56 Pt2 N8 Cl12 O52",
"formula_reduced": "La2H28PtN4(Cl3O13)2",
"formula_anonymous": "AB2C4D6E26F28",
"energy": -744.0751837700001,
"energy_per_atom": -5.552799878880598,
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"energy_uncorrected": -708.35118377,
"band_gap": 2.2056,
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"is_magnetic": false,
"total_magnetization": 0.1754,
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"updated_at": "2021-11-28T01:38:16.628000Z",
"spacegroup": 14
},
{
"id": "mp-720299",
"created_at": "2022-09-04T14:47:39.156171Z",
"structure_string": "Zr2 Cu2 H16 O8 F12\n1.0\n10.032061 0.000000 0.000000\n0.000000 5.802059 0.000000\n0.000000 1.600729 7.464435\nZr Cu H O F\n2 2 16 8 12\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.144150 0.784000 0.793015 H\n0.644150 0.216000 0.706985 H\n0.855850 0.216000 0.206985 H\n0.355850 0.784000 0.293015 H\n0.220900 0.785721 0.973596 H\n0.720900 0.214279 0.526404 H\n0.779100 0.214279 0.026404 H\n0.279100 0.785721 0.473596 H\n0.863520 0.757880 0.814902 H\n0.363520 0.242120 0.685098 H\n0.136480 0.242120 0.185098 H\n0.636480 0.757880 0.314902 H\n0.790096 0.758107 0.000816 H\n0.290096 0.241893 0.499184 H\n0.209904 0.241893 0.999184 H\n0.709904 0.758107 0.500816 H\n0.878748 0.757012 0.942795 O\n0.378748 0.242988 0.557205 O\n0.121252 0.242988 0.057205 O\n0.621252 0.757012 0.442795 O\n0.156654 0.875412 0.887707 O\n0.656654 0.124588 0.612293 O\n0.843346 0.124588 0.112293 O\n0.343346 0.875412 0.387707 O\n0.464902 0.750119 0.779311 F\n0.964902 0.249881 0.720689 F\n0.535098 0.249881 0.220689 F\n0.035098 0.750119 0.279311 F\n0.863842 0.711577 0.592622 F\n0.363842 0.288423 0.907378 F\n0.136158 0.288423 0.407378 F\n0.636158 0.711577 0.092622 F\n0.151012 0.646002 0.622203 F\n0.651012 0.353998 0.877797 F\n0.848988 0.353998 0.377797 F\n0.348988 0.646002 0.122203 F\n",
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"elements": [
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"formula_full": "Zr2 Cu2 H16 O8 F12",
"formula_reduced": "ZrCuH8(O2F3)2",
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"updated_at": "2021-11-28T01:38:18.265000Z",
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},
{
"id": "mp-557775",
"created_at": "2022-09-04T14:47:39.508488Z",
"structure_string": "P8 S8 N8 Cl32 O16\n1.0\n7.817921 0.000000 0.000000\n0.000000 11.411660 0.000000\n0.000000 0.000000 20.275725\nP S N Cl O\n8 8 8 32 16\ndirect\n0.890462 0.187330 0.896421 P\n0.609538 0.687330 0.896421 P\n0.609538 0.812670 0.396421 P\n0.890462 0.312670 0.396421 P\n0.390462 0.187330 0.603579 P\n0.109538 0.687330 0.603579 P\n0.109538 0.812670 0.103579 P\n0.390462 0.312670 0.103579 P\n0.384626 0.487411 0.886283 S\n0.884626 0.487411 0.613717 S\n0.615374 0.987411 0.613717 S\n0.384626 0.012589 0.386283 S\n0.115374 0.512589 0.386283 S\n0.115374 0.987411 0.886283 S\n0.615374 0.512589 0.113717 S\n0.884626 0.012589 0.113717 S\n0.543673 0.106065 0.582949 N\n0.043673 0.106065 0.917051 N\n0.956327 0.893935 0.082949 N\n0.456327 0.606065 0.917051 N\n0.543673 0.393935 0.082949 N\n0.043673 0.393935 0.417051 N\n0.456327 0.893935 0.417051 N\n0.956327 0.606065 0.582949 N\n0.428685 0.220253 0.185821 Cl\n0.244819 0.043221 0.801150 Cl\n0.335279 0.890653 0.117015 Cl\n0.244819 0.456779 0.301150 Cl\n0.642677 0.802203 0.967937 Cl\n0.164721 0.390653 0.117015 Cl\n0.142677 0.697797 0.032063 Cl\n0.335279 0.609347 0.617015 Cl\n0.755181 0.956779 0.198850 Cl\n0.928685 0.220253 0.314179 Cl\n0.071315 0.779747 0.685821 Cl\n0.928685 0.279747 0.814179 Cl\n0.744819 0.456779 0.198850 Cl\n0.642677 0.697797 0.467937 Cl\n0.857323 0.302203 0.967937 Cl\n0.255181 0.543221 0.801150 Cl\n0.571315 0.720253 0.314179 Cl\n0.835279 0.890653 0.382985 Cl\n0.142677 0.802203 0.532063 Cl\n0.255181 0.956779 0.301150 Cl\n0.835279 0.609347 0.882985 Cl\n0.744819 0.043221 0.698850 Cl\n0.357323 0.197797 0.032063 Cl\n0.664721 0.390653 0.382985 Cl\n0.357323 0.302203 0.532063 Cl\n0.755181 0.543221 0.698850 Cl\n0.164721 0.109347 0.617015 Cl\n0.857323 0.197797 0.467937 Cl\n0.071315 0.720253 0.185821 Cl\n0.664721 0.109347 0.882985 Cl\n0.571315 0.779747 0.814179 Cl\n0.428685 0.279747 0.685821 Cl\n0.484538 0.909205 0.637460 O\n0.515462 0.409205 0.862540 O\n0.247886 0.555437 0.429114 O\n0.984538 0.590795 0.362540 O\n0.252114 0.055437 0.429114 O\n0.515462 0.090795 0.362540 O\n0.984538 0.909205 0.862540 O\n0.747886 0.555437 0.070886 O\n0.752114 0.444563 0.570886 O\n0.747886 0.944563 0.570886 O\n0.015462 0.409205 0.637460 O\n0.015462 0.090795 0.137460 O\n0.484538 0.590795 0.137460 O\n0.252114 0.444563 0.929114 O\n0.752114 0.055437 0.070886 O\n0.247886 0.944563 0.929114 O\n",
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"formula_full": "P8 S8 N8 Cl32 O16",
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"energy": -362.11260835,
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{
"id": "mp-1212291",
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"structure_string": "K2 Na6 Mo4 O34\n1.0\n-4.335984 -7.510146 0.000000\n-4.335985 7.510145 0.000000\n0.000000 0.000000 -10.786754\nK Na Mo O\n2 6 4 34\ndirect\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.602135 0.077311 0.750000 Na\n0.397865 0.922689 0.250000 Na\n0.475176 0.397865 0.750000 Na\n0.524824 0.602135 0.250000 Na\n0.922689 0.524824 0.750000 Na\n0.077311 0.475176 0.250000 Na\n0.666667 0.333333 0.449555 Mo\n0.333333 0.666667 0.550445 Mo\n0.333333 0.666667 0.949555 Mo\n0.666667 0.333333 0.050445 Mo\n0.948221 0.273143 0.750000 O\n0.051779 0.726858 0.250000 O\n0.324922 0.051779 0.750000 O\n0.675078 0.948221 0.250000 O\n0.726858 0.675078 0.750000 O\n0.273143 0.324922 0.250000 O\n0.808489 0.044962 0.955984 O\n0.191511 0.955038 0.044016 O\n0.236473 0.191511 0.955984 O\n0.191511 0.955038 0.455984 O\n0.763527 0.808489 0.044016 O\n0.808489 0.044962 0.544016 O\n0.955038 0.763527 0.955984 O\n0.763527 0.808489 0.455984 O\n0.044962 0.236473 0.044016 O\n0.236473 0.191511 0.544016 O\n0.044962 0.236473 0.455984 O\n0.955038 0.763527 0.544016 O\n0.522549 0.652963 0.893424 O\n0.477451 0.347037 0.106576 O\n0.130414 0.477451 0.893424 O\n0.477451 0.347037 0.393424 O\n0.869586 0.522549 0.106576 O\n0.522549 0.652963 0.606576 O\n0.347037 0.869586 0.893424 O\n0.869586 0.522549 0.393424 O\n0.652963 0.130414 0.106576 O\n0.130414 0.477451 0.606576 O\n0.652963 0.130414 0.393424 O\n0.347037 0.869586 0.606576 O\n0.666667 0.333333 0.885416 O\n0.333333 0.666667 0.114584 O\n0.333333 0.666667 0.385416 O\n0.666667 0.333333 0.614584 O\n",
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{
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"id": "mp-699648",
"created_at": "2022-09-04T14:47:47.027011Z",
"structure_string": "Na16 Cr8 Fe8 F56\n1.0\n3.736929 6.441585 0.000000\n-3.736929 6.441585 0.000000\n0.000000 4.131932 24.681256\nNa Cr Fe F\n16 8 8 56\ndirect\n0.115756 0.135251 0.121612 Na\n0.211722 0.788278 0.250000 Na\n0.207312 0.296992 0.247532 Na\n0.000000 0.000000 0.500000 Na\n0.884244 0.864749 0.878388 Na\n0.000000 0.000000 0.000000 Na\n0.864749 0.884244 0.378388 Na\n0.703008 0.792688 0.252468 Na\n0.135251 0.115756 0.621612 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.792688 0.703008 0.752468 Na\n0.000000 0.500000 0.000000 Na\n0.296992 0.207312 0.747532 Na\n0.500000 0.000000 0.500000 Na\n0.788278 0.211722 0.750000 Na\n0.636852 0.110360 0.625947 Cr\n0.110360 0.636852 0.125947 Cr\n0.363148 0.889640 0.374053 Cr\n0.889640 0.363148 0.874053 Cr\n0.248820 0.751180 0.750000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.751180 0.248820 0.250000 Cr\n0.386875 0.368245 0.872179 Fe\n0.613125 0.631755 0.127821 Fe\n0.134851 0.611741 0.626155 Fe\n0.865149 0.388259 0.373845 Fe\n0.631755 0.613125 0.627821 Fe\n0.368245 0.386875 0.372179 Fe\n0.388259 0.865149 0.873845 Fe\n0.611741 0.134851 0.126155 Fe\n0.341361 0.298859 0.642754 F\n0.583704 0.745197 0.046111 F\n0.469421 0.094270 0.844424 F\n0.977832 0.860703 0.790770 F\n0.363706 0.862128 0.792859 F\n0.636550 0.522626 0.210105 F\n0.139297 0.022168 0.709230 F\n0.294849 0.731197 0.142052 F\n0.973656 0.358135 0.795766 F\n0.641865 0.026344 0.704234 F\n0.862128 0.363706 0.292859 F\n0.522626 0.636550 0.710105 F\n0.810656 0.365395 0.952895 F\n0.361070 0.697357 0.597708 F\n0.860703 0.977832 0.290770 F\n0.731197 0.294849 0.642052 F\n0.929190 0.537824 0.110192 F\n0.067399 0.075499 0.391529 F\n0.129217 0.208896 0.531794 F\n0.537824 0.929190 0.610192 F\n0.530579 0.905730 0.155576 F\n0.634605 0.189344 0.547105 F\n0.137872 0.636294 0.707141 F\n0.094270 0.469421 0.344424 F\n0.070810 0.462176 0.889808 F\n0.365395 0.810656 0.452895 F\n0.745197 0.583704 0.546111 F\n0.254803 0.416296 0.453889 F\n0.298859 0.341361 0.142754 F\n0.022168 0.139297 0.209230 F\n0.791104 0.870783 0.968206 F\n0.416296 0.254803 0.953889 F\n0.462176 0.070810 0.389808 F\n0.026344 0.641865 0.204234 F\n0.701141 0.658639 0.857246 F\n0.636294 0.137872 0.207141 F\n0.924501 0.932601 0.108471 F\n0.358135 0.973656 0.295766 F\n0.189344 0.634605 0.047105 F\n0.302643 0.638930 0.902292 F\n0.419331 0.863954 0.954967 F\n0.136046 0.580669 0.545033 F\n0.268803 0.705151 0.357948 F\n0.638930 0.302643 0.402292 F\n0.905730 0.530579 0.655576 F\n0.863954 0.419331 0.454967 F\n0.477374 0.363450 0.289895 F\n0.697357 0.361070 0.097708 F\n0.705151 0.268803 0.857948 F\n0.932601 0.924501 0.608471 F\n0.208896 0.129217 0.031794 F\n0.658639 0.701141 0.357246 F\n0.870783 0.791104 0.468206 F\n0.580669 0.136046 0.045033 F\n0.363450 0.477374 0.789895 F\n0.075499 0.067399 0.891529 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Cr",
"Fe",
"F"
],
"chemical_system": "Cr-F-Fe-Na",
"density": 3.206473957372369,
"density_atomic": 0.07405899792242363,
"volume": 1188.241840541503,
"volume_molar": 8.131545023480008,
"formula_full": "Na16 Cr8 Fe8 F56",
"formula_reduced": "Na2CrFeF7",
"formula_anonymous": "ABC2D7",
"energy": -530.76838275,
"energy_per_atom": -6.031458894886364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.85638275,
"band_gap": 2.0232,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9999094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.949000Z",
"spacegroup": 15
}
]
}