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{
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{
"id": "mp-600256",
"created_at": "2022-09-04T14:47:55.094704Z",
"structure_string": "Mn4 H36 C16 N4 O24\n1.0\n8.333396 -0.005571 -0.003483\n-0.005764 8.583728 -0.003958\n-0.004988 -0.005551 11.978719\nMn H C N O\n4 36 16 4 24\ndirect\n0.500054 0.499976 0.000044 Mn\n0.499969 0.499923 0.500003 Mn\n0.000024 0.999993 0.999997 Mn\n0.999792 0.999896 0.499943 Mn\n0.655380 0.085358 0.249914 H\n0.487232 0.145378 0.679654 H\n0.012887 0.644689 0.679560 H\n0.522702 0.861315 0.824864 H\n0.977121 0.361204 0.824808 H\n0.486487 0.145579 0.820756 H\n0.022880 0.638807 0.175195 H\n0.282192 0.779203 0.037719 H\n0.072406 0.000714 0.749360 H\n0.778930 0.715065 0.962725 H\n0.221071 0.284988 0.037298 H\n0.987116 0.355314 0.320440 H\n0.422780 0.499728 0.751201 H\n0.022810 0.638855 0.324746 H\n0.844869 0.585086 0.249833 H\n0.522923 0.861795 0.675426 H\n0.777792 0.720073 0.535240 H\n0.717806 0.220889 0.962329 H\n0.222174 0.279940 0.464743 H\n0.278129 0.779950 0.464580 H\n0.513524 0.854421 0.179244 H\n0.477074 0.138210 0.324577 H\n0.346280 0.911902 0.249449 H\n0.155133 0.414922 0.750170 H\n0.927612 0.999293 0.250610 H\n0.977194 0.361154 0.675257 H\n0.653718 0.088106 0.750558 H\n0.577259 0.500285 0.248862 H\n0.512761 0.854630 0.320344 H\n0.013599 0.644679 0.821027 H\n0.721885 0.220061 0.535423 H\n0.477296 0.138689 0.175138 H\n0.845485 0.587045 0.748556 H\n0.344620 0.914651 0.750086 H\n0.154517 0.412962 0.251449 H\n0.986409 0.355326 0.178978 H\n0.976099 0.580942 0.249920 C\n0.023902 0.419070 0.750085 C\n0.778284 0.287779 0.029859 C\n0.475811 0.919310 0.750217 C\n0.215796 0.715412 0.532133 C\n0.284747 0.215880 0.532460 C\n0.524190 0.080695 0.249786 C\n0.059325 0.979682 0.249722 C\n0.784212 0.284577 0.467857 C\n0.713958 0.776999 0.030657 C\n0.940682 0.020319 0.750218 C\n0.554809 0.518790 0.754591 C\n0.286082 0.223054 0.969375 C\n0.445232 0.481231 0.245428 C\n0.221785 0.712235 0.970167 C\n0.715153 0.784055 0.467514 C\n0.970298 0.584639 0.750139 N\n0.529052 0.085206 0.750481 N\n0.029707 0.415372 0.249864 N\n0.470948 0.914802 0.249520 N\n0.870092 0.031714 0.843647 O\n0.912318 0.235810 0.065824 O\n0.281421 0.595390 0.572178 O\n0.129913 0.968325 0.156307 O\n0.080728 0.768416 0.564707 O\n0.377171 0.472480 0.151093 O\n0.580101 0.720440 0.062834 O\n0.420112 0.269112 0.564558 O\n0.780755 0.903858 0.426819 O\n0.132132 0.968098 0.342403 O\n0.224835 0.101322 0.928252 O\n0.369206 0.467577 0.336868 O\n0.087729 0.764159 0.934171 O\n0.775249 0.898752 0.071724 O\n0.622849 0.527562 0.848928 O\n0.630800 0.532407 0.663134 O\n0.219083 0.096080 0.573093 O\n0.919249 0.231535 0.435256 O\n0.718602 0.404618 0.427828 O\n0.419962 0.279585 0.937221 O\n0.579807 0.730764 0.435468 O\n0.711886 0.408990 0.067171 O\n0.288164 0.591038 0.932857 O\n0.867873 0.031865 0.657561 O\n",
"nsites": 84,
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"elements": [
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"H",
"C",
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"density_atomic": 0.09803277698837176,
"volume": 856.856273794669,
"volume_molar": 6.142987014143567,
"formula_full": "Mn4 H36 C16 N4 O24",
"formula_reduced": "MnH9C4NO6",
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"energy": -542.83443962,
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"updated_at": "2021-11-28T01:38:18.724000Z",
"spacegroup": 2
},
{
"id": "mp-29066",
"created_at": "2022-09-04T14:47:25.676357Z",
"structure_string": "Al24 Fe16 Si24\n1.0\n8.357585 0.000000 0.000000\n0.000000 7.136225 0.000000\n0.000000 6.168558 14.366804\nAl Fe Si\n24 16 24\ndirect\n0.877848 0.925474 0.277058 Al\n0.377848 0.074526 0.222942 Al\n0.122152 0.074526 0.722942 Al\n0.622152 0.925474 0.777058 Al\n0.376755 0.624027 0.324763 Al\n0.876755 0.375973 0.175237 Al\n0.623245 0.375973 0.675237 Al\n0.123245 0.624027 0.824763 Al\n0.886449 0.102863 0.943941 Al\n0.386449 0.897137 0.556059 Al\n0.113551 0.897137 0.056059 Al\n0.613551 0.102863 0.443941 Al\n0.362835 0.100794 0.949772 Al\n0.862835 0.899206 0.550228 Al\n0.637165 0.899206 0.050228 Al\n0.137165 0.100794 0.449772 Al\n0.794937 0.489710 0.822201 Al\n0.294937 0.510290 0.677799 Al\n0.205063 0.510290 0.177799 Al\n0.705063 0.489710 0.322201 Al\n0.452852 0.492381 0.831209 Al\n0.952852 0.507619 0.668791 Al\n0.547148 0.507619 0.168791 Al\n0.047148 0.492381 0.331209 Al\n0.876585 0.704322 0.030188 Fe\n0.376585 0.295678 0.469812 Fe\n0.123415 0.295678 0.969812 Fe\n0.623415 0.704322 0.530188 Fe\n0.373469 0.702203 0.034643 Fe\n0.873469 0.297797 0.465357 Fe\n0.626531 0.297797 0.965357 Fe\n0.126531 0.702203 0.534643 Fe\n0.863136 0.174876 0.771139 Fe\n0.363136 0.825124 0.728861 Fe\n0.136864 0.825124 0.228861 Fe\n0.636864 0.174876 0.271139 Fe\n0.382849 0.171700 0.772861 Fe\n0.882849 0.828300 0.727139 Fe\n0.617151 0.828300 0.227139 Fe\n0.117151 0.171700 0.272861 Fe\n0.878857 0.639085 0.466411 Si\n0.378857 0.360915 0.033589 Si\n0.121143 0.360915 0.533589 Si\n0.621143 0.639085 0.966411 Si\n0.372386 0.611039 0.489219 Si\n0.872386 0.388961 0.010781 Si\n0.627614 0.388961 0.510781 Si\n0.127614 0.611039 0.989219 Si\n0.889020 0.831318 0.873232 Si\n0.389020 0.168682 0.626768 Si\n0.110980 0.168682 0.126768 Si\n0.610980 0.831318 0.373232 Si\n0.354369 0.830474 0.875782 Si\n0.854369 0.169526 0.624218 Si\n0.645631 0.169526 0.124218 Si\n0.145631 0.830474 0.375782 Si\n0.878215 0.183566 0.348449 Si\n0.378215 0.816434 0.151551 Si\n0.121785 0.816434 0.651551 Si\n0.621785 0.183566 0.848449 Si\n0.375251 0.262809 0.327604 Si\n0.875251 0.737191 0.172396 Si\n0.624749 0.737191 0.672396 Si\n0.124749 0.262809 0.827604 Si\n",
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"chemical_system": "Al-Fe-Si",
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"formula_full": "Al24 Fe16 Si24",
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"updated_at": "2021-11-28T01:38:05.506000Z",
"spacegroup": 14
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{
"id": "mp-559054",
"created_at": "2022-09-04T14:44:23.371836Z",
"structure_string": "Ni4 H48 S4 O40\n1.0\n6.817371 0.000000 0.000000\n0.000000 6.817371 0.000000\n0.000000 0.000000 18.437610\nNi H S O\n4 48 4 40\ndirect\n0.288265 0.711735 0.250000 Ni\n0.788265 0.788265 0.500000 Ni\n0.711735 0.288265 0.750000 Ni\n0.211735 0.211735 0.000000 Ni\n0.428222 0.855395 0.544280 H\n0.144605 0.571778 0.955720 H\n0.507316 0.968848 0.183355 H\n0.578205 0.648950 0.708344 H\n0.648950 0.578205 0.291656 H\n0.725826 0.013093 0.382477 H\n0.582395 0.754750 0.345997 H\n0.225826 0.486907 0.367523 H\n0.071778 0.355395 0.705720 H\n0.536300 0.376057 0.058401 H\n0.417605 0.245250 0.845997 H\n0.031152 0.492684 0.316645 H\n0.774174 0.513093 0.867523 H\n0.486907 0.225826 0.632477 H\n0.082395 0.745250 0.404003 H\n0.531152 0.007316 0.433355 H\n0.007316 0.531152 0.566645 H\n0.254750 0.917605 0.095997 H\n0.963700 0.876057 0.191599 H\n0.148950 0.921795 0.458344 H\n0.571778 0.144605 0.044280 H\n0.463700 0.623943 0.558401 H\n0.351050 0.421795 0.791656 H\n0.513093 0.774174 0.132477 H\n0.013093 0.725826 0.617523 H\n0.928222 0.644605 0.205720 H\n0.745250 0.082395 0.595997 H\n0.851050 0.078205 0.958344 H\n0.376057 0.536300 0.941599 H\n0.623943 0.463700 0.441599 H\n0.355395 0.071778 0.294280 H\n0.036300 0.123943 0.691599 H\n0.492684 0.031152 0.683355 H\n0.274174 0.986907 0.882477 H\n0.421795 0.351050 0.208344 H\n0.855395 0.428222 0.455720 H\n0.968848 0.507316 0.816645 H\n0.468848 0.992684 0.933355 H\n0.876057 0.963700 0.808401 H\n0.245250 0.417605 0.154003 H\n0.123943 0.036300 0.308401 H\n0.644605 0.928222 0.794280 H\n0.754750 0.582395 0.654003 H\n0.986907 0.274174 0.117523 H\n0.921795 0.148950 0.541656 H\n0.917605 0.254750 0.904003 H\n0.078205 0.851050 0.041656 H\n0.992684 0.468848 0.066645 H\n0.707901 0.707901 0.000000 S\n0.292099 0.292099 0.500000 S\n0.207901 0.792099 0.750000 S\n0.792099 0.207901 0.250000 S\n0.255414 0.973479 0.306752 O\n0.859432 0.428087 0.836487 O\n0.179283 0.951287 0.051875 O\n0.888636 0.125747 0.184004 O\n0.140568 0.571913 0.336487 O\n0.171792 0.575521 0.754770 O\n0.428087 0.859432 0.163513 O\n0.374253 0.388636 0.434004 O\n0.424479 0.828208 0.745230 O\n0.625747 0.611364 0.934004 O\n0.526521 0.755414 0.556752 O\n0.473479 0.244586 0.056752 O\n0.671792 0.924479 0.995230 O\n0.951287 0.179283 0.948125 O\n0.755414 0.526521 0.443248 O\n0.611364 0.625747 0.065996 O\n0.075521 0.328208 0.504770 O\n0.575521 0.171792 0.245230 O\n0.048713 0.820717 0.448125 O\n0.320717 0.451287 0.198125 O\n0.026521 0.744586 0.193248 O\n0.640568 0.928087 0.413513 O\n0.973479 0.255414 0.693248 O\n0.874253 0.111364 0.315996 O\n0.359432 0.071913 0.913513 O\n0.244586 0.473479 0.943248 O\n0.125747 0.888636 0.815996 O\n0.924479 0.671792 0.004770 O\n0.744586 0.026521 0.806752 O\n0.111364 0.874253 0.684004 O\n0.571913 0.140568 0.663513 O\n0.548713 0.679283 0.301875 O\n0.388636 0.374253 0.565996 O\n0.828208 0.424479 0.254770 O\n0.928087 0.640568 0.586487 O\n0.820717 0.048713 0.551875 O\n0.451287 0.320717 0.801875 O\n0.328208 0.075521 0.495230 O\n0.679283 0.548713 0.698125 O\n0.071913 0.359432 0.086487 O\n",
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{
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"created_at": "2022-09-04T14:41:53.546494Z",
"structure_string": "Na4 As16 Br4 O24\n1.0\n5.326986 0.000000 0.000000\n0.000000 8.213569 0.000000\n0.000000 0.000000 19.585518\nNa As Br O\n4 16 4 24\ndirect\n0.750000 0.398885 0.556595 Na\n0.250000 0.898885 0.943405 Na\n0.750000 0.101115 0.056595 Na\n0.250000 0.601115 0.443405 Na\n0.750000 0.408076 0.177770 As\n0.250000 0.663094 0.614555 As\n0.750000 0.091924 0.677770 As\n0.250000 0.836906 0.114555 As\n0.250000 0.908076 0.322230 As\n0.750000 0.709849 0.334013 As\n0.250000 0.154389 0.451571 As\n0.750000 0.790151 0.834013 As\n0.750000 0.163094 0.885445 As\n0.250000 0.591924 0.822230 As\n0.750000 0.336906 0.385445 As\n0.250000 0.290151 0.665987 As\n0.250000 0.345611 0.951571 As\n0.750000 0.654389 0.048429 As\n0.250000 0.209849 0.165987 As\n0.750000 0.845611 0.548429 As\n0.750000 0.004078 0.217664 Br\n0.250000 0.995922 0.782336 Br\n0.250000 0.504078 0.282336 Br\n0.750000 0.495922 0.717664 Br\n0.998183 0.306914 0.450977 O\n0.502076 0.176717 0.621915 O\n0.498183 0.693086 0.549023 O\n0.997924 0.176717 0.621915 O\n0.750000 0.610687 0.139104 O\n0.502076 0.323283 0.121915 O\n0.250000 0.389313 0.860896 O\n0.501817 0.306914 0.450977 O\n0.750000 0.554246 0.403658 O\n0.497924 0.823283 0.378085 O\n0.002076 0.823283 0.378085 O\n0.497924 0.676717 0.878085 O\n0.750000 0.945754 0.903658 O\n0.250000 0.110687 0.360896 O\n0.250000 0.445754 0.596342 O\n0.250000 0.054246 0.096342 O\n0.001817 0.806914 0.049023 O\n0.002076 0.676717 0.878085 O\n0.001817 0.693086 0.549023 O\n0.498183 0.806914 0.049023 O\n0.501817 0.193086 0.950977 O\n0.750000 0.889313 0.639104 O\n0.998183 0.193086 0.950977 O\n0.997924 0.323283 0.121915 O\n",
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{
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"structure_string": "Rb4 Pr4 W8 O32\n1.0\n5.321676 0.000000 0.000000\n0.000000 8.404524 0.000000\n0.000000 0.000000 19.160044\nRb Pr W O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769385 Rb\n0.000000 0.250000 0.230615 Rb\n0.500000 0.250000 0.730615 Rb\n0.500000 0.750000 0.269385 Rb\n0.000000 0.750000 0.007310 Pr\n0.000000 0.250000 0.992690 Pr\n0.500000 0.250000 0.492690 Pr\n0.500000 0.750000 0.507310 Pr\n0.021376 0.517760 0.399434 W\n0.978624 0.482240 0.600566 W\n0.478624 0.017760 0.100566 W\n0.978624 0.982240 0.399434 W\n0.521376 0.982240 0.899434 W\n0.021376 0.017760 0.600566 W\n0.521376 0.482240 0.100566 W\n0.478624 0.517760 0.899434 W\n0.101276 0.975396 0.313146 O\n0.898724 0.024604 0.686854 O\n0.398724 0.475396 0.186854 O\n0.898724 0.524604 0.313146 O\n0.601276 0.524604 0.813146 O\n0.101276 0.475396 0.686854 O\n0.601276 0.024604 0.186854 O\n0.398724 0.975396 0.813146 O\n0.277011 0.843030 0.099128 O\n0.722989 0.156970 0.900872 O\n0.222989 0.343030 0.400872 O\n0.722989 0.656970 0.099128 O\n0.777011 0.656970 0.599128 O\n0.277011 0.343030 0.900872 O\n0.777011 0.156970 0.400872 O\n0.222989 0.843030 0.599128 O\n0.257396 0.502352 0.035875 O\n0.742604 0.497648 0.964125 O\n0.242604 0.002352 0.464125 O\n0.742604 0.997648 0.035875 O\n0.757396 0.997648 0.535875 O\n0.257396 0.002352 0.964125 O\n0.757396 0.497648 0.464125 O\n0.242604 0.502352 0.535875 O\n0.235910 0.688228 0.408656 O\n0.764090 0.311772 0.591344 O\n0.264090 0.188228 0.091344 O\n0.764090 0.811772 0.408656 O\n0.735910 0.811772 0.908656 O\n0.235910 0.188228 0.591344 O\n0.735910 0.311772 0.091344 O\n0.264090 0.688228 0.908656 O\n",
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"id": "mp-1205148",
"created_at": "2022-09-04T14:41:56.581010Z",
"structure_string": "Pr2 H40 S8 N10 O32\n1.0\n11.588522 4.136442 0.000000\n-11.588522 4.136442 0.000000\n0.000000 3.048598 8.941675\nPr H S N O\n2 40 8 10 32\ndirect\n0.074837 0.923324 0.501833 Pr\n0.923324 0.074837 0.001833 Pr\n0.274694 0.657357 0.625206 H\n0.657357 0.274694 0.125206 H\n0.215284 0.694037 0.492347 H\n0.694037 0.215284 0.992347 H\n0.432754 0.835934 0.471858 H\n0.835934 0.432754 0.971858 H\n0.291566 0.628915 0.456008 H\n0.628915 0.291566 0.956008 H\n0.542252 0.723386 0.853596 H\n0.723386 0.542252 0.353596 H\n0.633669 0.680067 0.779093 H\n0.680067 0.633669 0.279093 H\n0.585609 0.747673 0.667568 H\n0.747673 0.585609 0.167568 H\n0.414399 0.540835 0.792407 H\n0.540835 0.414399 0.292407 H\n0.269572 0.453524 0.150499 H\n0.453524 0.269572 0.650499 H\n0.312797 0.362178 0.225584 H\n0.362178 0.312797 0.725584 H\n0.253078 0.417516 0.335501 H\n0.417516 0.253078 0.835501 H\n0.456020 0.583843 0.205571 H\n0.583843 0.456020 0.705571 H\n0.970291 0.375808 0.208533 H\n0.375808 0.970291 0.708533 H\n0.887451 0.336414 0.390004 H\n0.336414 0.887451 0.890004 H\n0.914968 0.224332 0.342609 H\n0.224332 0.914968 0.842609 H\n0.756961 0.178209 0.301179 H\n0.178209 0.756961 0.801179 H\n0.630526 0.042765 0.799098 H\n0.042765 0.630526 0.299098 H\n0.663827 0.109391 0.614538 H\n0.109391 0.663827 0.114538 H\n0.773220 0.081546 0.671240 H\n0.081546 0.773220 0.171240 H\n0.829047 0.251125 0.693213 H\n0.251125 0.829047 0.193213 H\n0.101791 0.225320 0.630188 S\n0.225320 0.101791 0.130188 S\n0.776092 0.899368 0.372566 S\n0.899368 0.776092 0.872566 S\n0.469070 0.114675 0.421622 S\n0.114675 0.469070 0.921622 S\n0.882096 0.529742 0.584714 S\n0.529742 0.882096 0.084714 S\n0.303587 0.704050 0.510415 N\n0.704050 0.303587 0.010415 N\n0.543004 0.671476 0.774443 N\n0.671476 0.543004 0.274443 N\n0.324335 0.455156 0.227990 N\n0.455156 0.324335 0.727990 N\n0.883210 0.279160 0.313869 N\n0.279160 0.883210 0.813869 N\n0.723502 0.120082 0.691519 N\n0.120082 0.723502 0.191519 N\n0.906421 0.065647 0.719901 O\n0.065647 0.906421 0.219901 O\n0.156104 0.172267 0.543240 O\n0.172267 0.156104 0.043240 O\n0.202010 0.301348 0.744729 O\n0.301348 0.202010 0.244729 O\n0.141974 0.358228 0.525150 O\n0.358228 0.141974 0.025150 O\n0.829745 0.845155 0.458996 O\n0.845155 0.829745 0.958996 O\n0.692227 0.792616 0.263213 O\n0.792616 0.692227 0.763213 O\n0.936805 0.092878 0.277709 O\n0.092878 0.936805 0.777709 O\n0.650729 0.867863 0.478334 O\n0.867863 0.650729 0.978334 O\n0.396750 0.151301 0.513214 O\n0.151301 0.396750 0.013214 O\n0.505437 0.048857 0.522185 O\n0.048857 0.505437 0.022185 O\n0.638585 0.280268 0.302678 O\n0.280268 0.638585 0.802678 O\n0.323336 0.971403 0.360100 O\n0.971403 0.323336 0.860100 O\n0.845350 0.601693 0.491516 O\n0.601693 0.845350 0.991516 O\n0.718691 0.360463 0.702288 O\n0.360463 0.718691 0.202288 O\n0.026287 0.678583 0.644866 O\n0.678583 0.026287 0.144866 O\n0.955731 0.500330 0.482970 O\n0.500330 0.955731 0.982970 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Pr",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Pr-S",
"density": 2.3839529508505186,
"density_atomic": 0.1073208150526318,
"volume": 857.2428373273327,
"volume_molar": 5.611344599877152,
"formula_full": "Pr2 H40 S8 N10 O32",
"formula_reduced": "PrH20S4N5O16",
"formula_anonymous": "AB4C5D16E20",
"energy": -545.7061107500001,
"energy_per_atom": -5.931588160326088,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.11211075,
"band_gap": 5.2993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.657000Z",
"spacegroup": 9
}
]
}