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{
"id": "mp-1223113",
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"structure_string": "Na4 Nb4 C16 S8 N6 Cl2 O38\n1.0\n10.748706 0.000000 0.000000\n-5.292217 10.078963 0.000000\n-0.890695 -2.652333 13.033735\nNa Nb C S N Cl O\n4 4 16 8 6 2 38\ndirect\n0.174329 0.775241 0.334851 Na\n0.825671 0.224759 0.665149 Na\n0.165460 0.570790 0.716893 Na\n0.834540 0.429210 0.283107 Na\n0.463892 0.634156 0.014934 Nb\n0.536108 0.365844 0.985066 Nb\n0.323932 0.411317 0.505304 Nb\n0.676068 0.588683 0.494696 Nb\n0.556973 0.879070 0.923168 C\n0.443027 0.120930 0.076832 C\n0.435426 0.763246 0.841469 C\n0.564574 0.236754 0.158531 C\n0.408240 0.743378 0.214721 C\n0.591760 0.256622 0.785279 C\n0.138840 0.255269 0.642860 C\n0.861160 0.744731 0.357140 C\n0.179180 0.154773 0.580981 C\n0.820820 0.845227 0.419019 C\n0.062999 0.356012 0.372723 C\n0.937001 0.643988 0.627277 C\n0.269824 0.688097 0.136635 C\n0.730176 0.311903 0.863365 C\n0.125564 0.506076 0.426806 C\n0.874436 0.493924 0.573194 C\n0.522335 0.628605 0.620620 S\n0.477665 0.371395 0.379380 S\n0.636861 0.585703 0.908230 S\n0.363139 0.414297 0.091770 S\n0.692815 0.621762 0.063267 S\n0.307185 0.378238 0.936733 S\n0.546203 0.462382 0.632978 S\n0.453797 0.537618 0.367022 S\n0.061175 0.813230 0.964019 N\n0.938825 0.186770 0.035981 N\n0.620315 0.956847 0.557881 N\n0.379685 0.043153 0.442119 N\n0.096268 0.045532 0.238122 N\n0.903732 0.954468 0.761878 N\n0.225993 0.972656 0.815751 Cl\n0.774007 0.027344 0.184249 Cl\n0.392143 0.781151 0.760799 O\n0.607857 0.218849 0.239201 O\n0.162446 0.686416 0.164840 O\n0.837554 0.313584 0.835160 O\n0.506718 0.725880 0.173928 O\n0.493282 0.274120 0.826072 O\n0.041764 0.531906 0.873919 O\n0.958236 0.468094 0.126081 O\n0.269849 0.214074 0.518158 O\n0.730151 0.785926 0.481842 O\n0.619647 0.995867 0.914353 O\n0.380353 0.004133 0.085647 O\n0.044000 0.223164 0.695429 O\n0.956000 0.776836 0.304571 O\n0.129279 0.037511 0.589405 O\n0.870721 0.962489 0.410595 O\n0.070935 0.574731 0.401186 O\n0.929065 0.425269 0.598814 O\n0.234481 0.547546 0.496559 O\n0.765519 0.452454 0.503441 O\n0.280077 0.639228 0.044001 O\n0.719923 0.360772 0.955999 O\n0.628016 0.953409 0.648422 O\n0.371984 0.046591 0.351578 O\n0.383963 0.644204 0.868163 O\n0.616037 0.355796 0.131837 O\n0.144132 0.303218 0.398099 O\n0.855868 0.696782 0.601901 O\n0.580220 0.830434 0.005125 O\n0.419780 0.169566 0.994875 O\n0.315013 0.955257 0.489331 O\n0.684987 0.044743 0.510669 O\n0.412038 0.788373 0.305462 O\n0.587962 0.211627 0.694538 O\n0.950243 0.297457 0.313988 O\n0.049757 0.702543 0.686012 O\n0.215549 0.382781 0.628861 O\n0.784451 0.617219 0.371139 O\n",
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],
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"density": 1.9700381293153217,
"density_atomic": 0.05524000139567949,
"volume": 1412.0202394871887,
"volume_molar": 10.90177517712918,
"formula_full": "Na4 Nb4 C16 S8 N6 Cl2 O38",
"formula_reduced": "Na2Nb2C8S4N3ClO19",
"formula_anonymous": "AB2C2D3E4F8G19",
"energy": -550.22339343,
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"band_gap": 0.383,
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"updated_at": "2021-11-28T01:34:39.596000Z",
"spacegroup": 2
},
{
"id": "mp-1200682",
"created_at": "2022-09-04T14:39:17.011281Z",
"structure_string": "Ag4 H72 C16 S16 Br4 N32 O4\n1.0\n6.538792 0.000000 0.000000\n0.000000 11.659426 0.000000\n-2.972060 0.000000 25.383312\nAg H C S Br N O\n4 72 16 16 4 32 4\ndirect\n0.621471 0.119981 0.991074 Ag\n0.378529 0.619981 0.508926 Ag\n0.378529 0.880019 0.008926 Ag\n0.621471 0.380020 0.491074 Ag\n0.059630 0.138581 0.870296 H\n0.940370 0.638581 0.629704 H\n0.940370 0.861419 0.129704 H\n0.059630 0.361419 0.370296 H\n0.263002 0.176152 0.919758 H\n0.736998 0.676152 0.580242 H\n0.736998 0.823848 0.080242 H\n0.263002 0.323848 0.419758 H\n0.062774 0.977501 0.824303 H\n0.937226 0.477501 0.675697 H\n0.937226 0.022499 0.175697 H\n0.062774 0.522499 0.324303 H\n0.265838 0.876793 0.836778 H\n0.734162 0.376793 0.663222 H\n0.734162 0.123207 0.163222 H\n0.265838 0.623207 0.336778 H\n0.887041 0.406821 0.910970 H\n0.112959 0.906821 0.589030 H\n0.112959 0.593179 0.089030 H\n0.887041 0.093179 0.410970 H\n0.875236 0.325246 0.968360 H\n0.124764 0.825246 0.531640 H\n0.124764 0.674754 0.031640 H\n0.875236 0.174754 0.468360 H\n0.598304 0.469524 0.861926 H\n0.401696 0.969524 0.638074 H\n0.401696 0.530476 0.138074 H\n0.598304 0.030476 0.361926 H\n0.355294 0.434825 0.879512 H\n0.644706 0.934825 0.620488 H\n0.644706 0.565175 0.120488 H\n0.355294 0.065175 0.379512 H\n0.186162 0.332463 0.134307 H\n0.813838 0.832463 0.365693 H\n0.813838 0.667537 0.865693 H\n0.186162 0.167537 0.634307 H\n0.294501 0.218756 0.101963 H\n0.705499 0.718756 0.398037 H\n0.705499 0.781244 0.898037 H\n0.294501 0.281244 0.601963 H\n0.851062 0.382212 0.110308 H\n0.148938 0.882212 0.389692 H\n0.148938 0.617788 0.889692 H\n0.851062 0.117788 0.610308 H\n0.703937 0.316555 0.055924 H\n0.296063 0.816555 0.444076 H\n0.296063 0.683445 0.944076 H\n0.703937 0.183445 0.555924 H\n0.330426 0.436710 0.770871 H\n0.669574 0.936710 0.729129 H\n0.669574 0.563290 0.229129 H\n0.330426 0.063290 0.270871 H\n0.580007 0.418558 0.753818 H\n0.419993 0.918558 0.746182 H\n0.419993 0.581442 0.246182 H\n0.580007 0.081442 0.253818 H\n0.104846 0.286015 0.764247 H\n0.895154 0.786015 0.735753 H\n0.895154 0.713985 0.235753 H\n0.104846 0.213985 0.264247 H\n0.164967 0.157901 0.733230 H\n0.835033 0.657901 0.766770 H\n0.835033 0.842099 0.266770 H\n0.164967 0.342099 0.233230 H\n0.715441 0.067195 0.845449 H\n0.284559 0.567195 0.654551 H\n0.284559 0.932805 0.154551 H\n0.715441 0.432805 0.345449 H\n0.742862 0.130484 0.792043 H\n0.257138 0.630484 0.707957 H\n0.257138 0.869516 0.207957 H\n0.742862 0.369516 0.292043 H\n0.290622 0.021528 0.882554 C\n0.709378 0.521528 0.617446 C\n0.709378 0.978472 0.117446 C\n0.290622 0.478472 0.382554 C\n0.597637 0.380061 0.931510 C\n0.402363 0.880061 0.568490 C\n0.402363 0.619939 0.068490 C\n0.597637 0.119939 0.431510 C\n0.998116 0.255835 0.073528 C\n0.001884 0.755835 0.426472 C\n0.001884 0.744165 0.926472 C\n0.998116 0.244165 0.573528 C\n0.394985 0.278418 0.740184 C\n0.605015 0.778418 0.759816 C\n0.605015 0.721582 0.259816 C\n0.394985 0.221582 0.240184 C\n0.521846 0.978232 0.917080 S\n0.478154 0.478232 0.582920 S\n0.478154 0.021768 0.082920 S\n0.521846 0.521768 0.417080 S\n0.442798 0.320118 0.974196 S\n0.557202 0.820118 0.525804 S\n0.557202 0.679882 0.025804 S\n0.442798 0.179882 0.474196 S\n0.993710 0.155010 0.024644 S\n0.006290 0.655010 0.475356 S\n0.006290 0.844990 0.975356 S\n0.993710 0.344990 0.524644 S\n0.573099 0.197788 0.712706 S\n0.426901 0.697788 0.787294 S\n0.426901 0.802212 0.287294 S\n0.573099 0.302212 0.212706 S\n0.987266 0.476146 0.821864 Br\n0.012734 0.976146 0.678136 Br\n0.012734 0.523854 0.178136 Br\n0.987266 0.023854 0.321864 Br\n0.198063 0.119990 0.891870 N\n0.801937 0.619990 0.608130 N\n0.801937 0.880010 0.108130 N\n0.198063 0.380010 0.391870 N\n0.202021 0.954111 0.843849 N\n0.797979 0.454111 0.656151 N\n0.797979 0.045889 0.156151 N\n0.202021 0.545889 0.343849 N\n0.803388 0.376476 0.939486 N\n0.196612 0.876476 0.560514 N\n0.196612 0.623524 0.060514 N\n0.803388 0.123524 0.439486 N\n0.510514 0.436774 0.888822 N\n0.489486 0.936774 0.611178 N\n0.489486 0.563226 0.111178 N\n0.510514 0.063226 0.388822 N\n0.174492 0.272597 0.105046 N\n0.825508 0.772597 0.394954 N\n0.825508 0.727403 0.894954 N\n0.174492 0.227403 0.605046 N\n0.835011 0.320123 0.081821 N\n0.164989 0.820123 0.418179 N\n0.164989 0.679877 0.918179 N\n0.835011 0.179877 0.581821 N\n0.436868 0.386891 0.755507 N\n0.563132 0.886891 0.744493 N\n0.563132 0.613109 0.244493 N\n0.436868 0.113109 0.255507 N\n0.207758 0.237372 0.746897 N\n0.792242 0.737372 0.753103 N\n0.792242 0.762628 0.253103 N\n0.207758 0.262628 0.246897 N\n0.819540 0.094541 0.823561 O\n0.180460 0.594541 0.676439 O\n0.180460 0.905459 0.176439 O\n0.819540 0.405459 0.323561 O\n",
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"formula_full": "Ag4 H72 C16 S16 Br4 N32 O4",
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"spacegroup": 14
},
{
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"structure_string": "Ca8 Al2 Si2 H48 S2 O32 F26\n1.0\n8.456619 8.457117 0.000000\n-8.456619 8.457117 0.000000\n0.000000 8.440778 8.457323\nCa Al Si H S O F\n8 2 2 48 2 32 26\ndirect\n0.205049 0.794366 0.079625 Ca\n0.205634 0.794951 0.420375 Ca\n0.201879 0.125327 0.085800 Ca\n0.874673 0.798121 0.414200 Ca\n0.794951 0.205634 0.920375 Ca\n0.794366 0.205049 0.579625 Ca\n0.798121 0.874673 0.914200 Ca\n0.125327 0.201879 0.585800 Ca\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.489959 0.757762 0.960963 H\n0.242238 0.510041 0.539037 H\n0.049750 0.279235 0.960488 H\n0.720765 0.950250 0.539512 H\n0.490136 0.281381 0.767718 H\n0.239776 0.950319 0.770707 H\n0.049681 0.760224 0.729293 H\n0.718619 0.509864 0.732282 H\n0.490447 0.950911 0.291085 H\n0.239940 0.278891 0.210262 H\n0.049089 0.509553 0.208915 H\n0.721109 0.760060 0.289738 H\n0.510041 0.242238 0.039037 H\n0.757762 0.489959 0.460963 H\n0.950250 0.720765 0.039512 H\n0.279235 0.049750 0.460488 H\n0.509864 0.718619 0.232282 H\n0.760224 0.049681 0.229293 H\n0.950319 0.239776 0.270707 H\n0.281381 0.490136 0.267718 H\n0.509553 0.049089 0.708915 H\n0.760060 0.721109 0.789738 H\n0.950911 0.490447 0.791085 H\n0.278891 0.239940 0.710262 H\n0.415984 0.666242 0.942216 H\n0.333758 0.584016 0.557784 H\n0.141638 0.392712 0.940825 H\n0.607288 0.858362 0.559175 H\n0.416494 0.392110 0.749842 H\n0.333623 0.858508 0.749340 H\n0.141492 0.666377 0.750660 H\n0.607890 0.583506 0.750158 H\n0.416534 0.857951 0.475891 H\n0.333425 0.391788 0.025190 H\n0.142049 0.583466 0.024109 H\n0.608212 0.666575 0.474810 H\n0.584016 0.333758 0.057784 H\n0.666242 0.415984 0.442216 H\n0.858362 0.607288 0.059175 H\n0.392712 0.141638 0.440825 H\n0.583506 0.607890 0.250158 H\n0.666377 0.141492 0.250660 H\n0.858508 0.333623 0.249340 H\n0.392110 0.416494 0.249842 H\n0.583466 0.142049 0.524109 H\n0.666575 0.608212 0.974810 H\n0.857951 0.416534 0.975891 H\n0.391788 0.333425 0.525190 H\n0.374935 0.625065 0.750000 S\n0.625065 0.374935 0.250000 S\n0.399415 0.709712 0.998413 O\n0.290288 0.600585 0.501587 O\n0.101692 0.293207 0.997779 O\n0.706793 0.898308 0.502221 O\n0.400133 0.292664 0.810106 O\n0.291477 0.898873 0.808688 O\n0.101127 0.708523 0.691312 O\n0.707336 0.599867 0.689894 O\n0.400449 0.897081 0.392436 O\n0.291706 0.292159 0.107265 O\n0.102919 0.599551 0.107564 O\n0.707841 0.708294 0.392735 O\n0.600585 0.290288 0.001587 O\n0.709712 0.399415 0.498413 O\n0.898308 0.706793 0.002221 O\n0.293207 0.101692 0.497779 O\n0.599867 0.707336 0.189894 O\n0.708523 0.101127 0.191312 O\n0.898873 0.291477 0.308688 O\n0.292664 0.400133 0.310106 O\n0.599551 0.102919 0.607564 O\n0.708294 0.707841 0.892735 O\n0.897081 0.400449 0.892436 O\n0.292159 0.291706 0.607265 O\n0.425694 0.573771 0.647844 O\n0.426229 0.574306 0.852156 O\n0.425794 0.778410 0.647629 O\n0.221590 0.574206 0.852371 O\n0.574306 0.426229 0.352156 O\n0.573771 0.425694 0.147844 O\n0.574206 0.221590 0.352371 O\n0.778410 0.425794 0.147629 O\n0.127704 0.872296 0.250000 F\n0.872296 0.127704 0.750000 F\n0.396813 0.837998 0.169580 F\n0.162002 0.603187 0.330420 F\n0.929883 0.991390 0.179314 F\n0.008610 0.070117 0.320686 F\n0.397897 0.992616 0.940391 F\n0.171780 0.069066 0.939569 F\n0.930934 0.828220 0.560431 F\n0.007384 0.602103 0.559609 F\n0.397675 0.066494 0.094903 F\n0.172168 0.991415 0.397774 F\n0.933506 0.602325 0.405097 F\n0.008585 0.827832 0.102226 F\n0.603187 0.162002 0.830420 F\n0.837998 0.396813 0.669580 F\n0.070117 0.008610 0.820686 F\n0.991390 0.929883 0.679314 F\n0.602103 0.007384 0.059609 F\n0.828220 0.930934 0.060431 F\n0.069066 0.171780 0.439569 F\n0.992616 0.397897 0.440391 F\n0.602325 0.933506 0.905097 F\n0.827832 0.008585 0.602226 F\n0.066494 0.397675 0.594903 F\n0.991415 0.172168 0.897774 F\n",
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"formula_full": "Ca8 Al2 Si2 H48 S2 O32 F26",
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},
{
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},
{
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{
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}
]
}