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{
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"formula_full": "Zn4 H64 C16 S16 N40 O24",
"formula_reduced": "ZnH16C4S4(N5O3)2",
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"energy": -932.13451634,
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},
{
"id": "mp-1198862",
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"structure_string": "Zn2 H20 C4 S6 N12 O8\n1.0\n6.612487 0.000000 0.000000\n-1.315977 7.187070 0.000000\n-0.770572 -0.488736 12.448316\nZn H C S N O\n2 20 4 6 12 8\ndirect\n0.157698 0.291227 0.725617 Zn\n0.842302 0.708773 0.274383 Zn\n0.404980 0.098042 0.852072 H\n0.595020 0.901958 0.147928 H\n0.504549 0.326075 0.853360 H\n0.495451 0.673925 0.146640 H\n0.384172 0.242805 0.024566 H\n0.615828 0.757195 0.975434 H\n0.131711 0.302367 0.127246 H\n0.868289 0.697633 0.872754 H\n0.871547 0.260306 0.076277 H\n0.128453 0.739694 0.923723 H\n0.404571 0.085425 0.625383 H\n0.595429 0.914575 0.374617 H\n0.517485 0.309976 0.633857 H\n0.482515 0.690024 0.366143 H\n0.412171 0.220671 0.447665 H\n0.587829 0.779329 0.552335 H\n0.188078 0.291621 0.321447 H\n0.811922 0.708379 0.678553 H\n0.934910 0.301835 0.348576 H\n0.065090 0.698165 0.651424 H\n0.085012 0.249546 0.964845 C\n0.914988 0.750454 0.035155 C\n0.118739 0.254463 0.478083 C\n0.881261 0.745537 0.521917 C\n0.912041 0.215353 0.855464 S\n0.087959 0.784647 0.144536 S\n0.933833 0.249061 0.568108 S\n0.066167 0.750939 0.431892 S\n0.444999 0.710475 0.765983 S\n0.555001 0.289525 0.234017 S\n0.370804 0.230235 0.857213 N\n0.629196 0.769765 0.142787 N\n0.290034 0.257866 0.956782 N\n0.709966 0.742134 0.043218 N\n0.381402 0.219890 0.614693 N\n0.618598 0.780110 0.385307 N\n0.317763 0.245691 0.507473 N\n0.682237 0.754309 0.492527 N\n0.024160 0.268613 0.063708 N\n0.975840 0.731387 0.936292 N\n0.072475 0.265972 0.373524 N\n0.927525 0.734028 0.626476 N\n0.245575 0.576838 0.736549 O\n0.754425 0.423162 0.263451 O\n0.477468 0.847726 0.680259 O\n0.522532 0.152274 0.319741 O\n0.426126 0.804791 0.871672 O\n0.573874 0.195209 0.128328 O\n0.617885 0.603482 0.774373 O\n0.382115 0.396518 0.225627 O\n",
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{
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"formula_full": "Zn2 H32 C12 S4 N8 Cl4",
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"spacegroup": 15
},
{
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"structure_string": "Zn8 Ga4 P12 H32 N8 O48\n1.0\n11.756576 0.000000 0.000000\n-3.902939 11.127698 0.000000\n-3.954191 -5.542653 9.653445\nZn Ga P H N O\n8 4 12 32 8 48\ndirect\n0.230044 0.202351 0.270821 Zn\n0.029972 0.568724 0.300115 Zn\n0.045446 0.972038 0.772180 Zn\n0.464639 0.766920 0.539092 Zn\n0.699470 0.272806 0.729244 Zn\n0.074503 0.298677 0.525110 Zn\n0.427431 0.960616 0.229325 Zn\n0.773586 0.727131 0.202948 Zn\n0.460528 0.227387 0.929024 Ga\n0.266710 0.545863 0.967719 Ga\n0.722439 0.922221 0.957435 Ga\n0.800294 0.534614 0.577579 Ga\n0.305510 0.074746 0.034108 P\n0.228027 0.460848 0.424202 P\n0.764551 0.458988 0.038926 P\n0.199495 0.241071 0.779497 P\n0.269622 0.696257 0.228565 P\n0.739740 0.778308 0.703791 P\n0.962986 0.425057 0.722055 P\n0.958079 0.037410 0.262725 P\n0.572473 0.032818 0.801742 P\n0.541674 0.271548 0.466858 P\n0.536645 0.796914 0.074405 P\n0.920331 0.725030 0.462413 P\n0.267825 0.058676 0.598533 H\n0.205306 0.039440 0.437558 H\n0.165590 0.897766 0.458542 H\n0.229825 0.831941 0.790051 H\n0.288518 0.729968 0.829817 H\n0.331692 0.790846 0.730962 H\n0.540089 0.439259 0.707007 H\n0.396387 0.458017 0.664521 H\n0.557584 0.599071 0.767696 H\n0.958841 0.669466 0.901315 H\n0.101590 0.768060 0.061569 H\n0.938922 0.708180 0.041688 H\n0.331759 0.998782 0.497634 H\n0.165534 0.664931 0.663637 H\n0.499230 0.499268 0.832585 H\n0.000616 0.834472 0.001553 H\n0.857930 0.999024 0.499284 H\n0.641222 0.142992 0.144572 H\n0.496021 0.498580 0.357110 H\n0.999438 0.358804 0.002603 H\n0.731212 0.932935 0.533679 H\n0.798237 0.100595 0.566301 H\n0.697212 0.965994 0.398823 H\n0.769023 0.303521 0.201802 H\n0.704470 0.270372 0.304176 H\n0.804691 0.202046 0.269062 H\n0.602171 0.567420 0.300255 H\n0.466588 0.400146 0.198369 H\n0.432978 0.533787 0.230734 H\n0.901230 0.198688 0.968910 H\n0.035921 0.232768 0.935954 H\n0.068491 0.300000 0.104734 H\n0.244191 0.998708 0.498032 N\n0.251594 0.752435 0.751696 N\n0.498057 0.498665 0.744955 N\n0.999866 0.746982 0.001786 N\n0.770577 0.999770 0.499633 N\n0.730250 0.229857 0.230068 N\n0.499755 0.500261 0.271647 N\n0.001386 0.272035 0.002562 N\n0.603091 0.396154 0.985952 O\n0.210449 0.090970 0.092859 O\n0.123341 0.513292 0.421509 O\n0.895391 0.882558 0.802397 O\n0.293589 0.400392 0.887252 O\n0.382507 0.791194 0.382086 O\n0.591497 0.094014 0.709740 O\n0.014532 0.417554 0.618554 O\n0.893224 0.985580 0.101913 O\n0.909059 0.617842 0.516307 O\n0.501484 0.118004 0.408773 O\n0.593767 0.698689 0.080249 O\n0.519501 0.099233 0.895134 O\n0.428902 0.302551 0.399913 O\n0.125131 0.599600 0.196822 O\n0.971925 0.871082 0.575047 O\n0.080878 0.489557 0.873563 O\n0.375947 0.572349 0.474993 O\n0.796913 0.396750 0.925968 O\n0.112148 0.206310 0.631810 O\n0.589540 0.883295 0.009236 O\n0.707898 0.627740 0.618151 O\n0.403955 0.027501 0.098389 O\n0.895800 0.924016 0.294778 O\n0.305955 0.187040 0.775560 O\n0.114983 0.084119 0.318634 O\n0.028488 0.733969 0.413395 O\n0.213379 0.969599 0.875324 O\n0.374330 0.700747 0.965819 O\n0.465764 0.875824 0.709382 O\n0.592906 0.335767 0.625095 O\n0.243338 0.406680 0.530112 O\n0.674083 0.767158 0.800250 O\n0.909020 0.533232 0.733602 O\n0.257993 0.790201 0.163154 O\n0.821701 0.615301 0.085378 O\n0.403318 0.222674 0.056823 O\n0.171951 0.341573 0.275724 O\n0.829747 0.433701 0.159891 O\n0.107695 0.171016 0.830857 O\n0.319338 0.598711 0.151954 O\n0.666498 0.821338 0.604512 O\n0.848004 0.282868 0.680585 O\n0.933005 0.158154 0.329466 O\n0.716271 0.055431 0.905808 O\n0.668935 0.349382 0.447775 O\n0.563674 0.896770 0.216242 O\n0.773140 0.669647 0.341972 O\n",
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"elements": [
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],
"chemical_system": "Ga-H-N-O-P-Zn",
"density": 2.742973057489359,
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"volume": 1262.8986902816123,
"volume_molar": 6.790494355799566,
"formula_full": "Zn8 Ga4 P12 H32 N8 O48",
"formula_reduced": "Zn2GaP3H8(NO6)2",
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"energy": -705.01784031,
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"updated_at": "2021-11-28T01:36:00.950000Z",
"spacegroup": 1
},
{
"id": "mp-721013",
"created_at": "2022-09-04T14:41:21.822673Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n9.162598 0.000000 0.000000\n-1.143031 -9.408442 0.000000\n-1.277048 0.004672 -9.399247\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.072005 0.960416 0.204725 Zn\n0.435908 0.800012 0.042782 Zn\n0.562809 0.203510 0.958679 Zn\n0.881059 0.572180 0.684755 Zn\n0.114013 0.425676 0.313650 Ga\n0.384811 0.686272 0.572525 Ga\n0.615989 0.313980 0.433495 Ga\n0.933540 0.041834 0.795879 Ga\n0.080218 0.785726 0.916226 P\n0.045224 0.712443 0.441418 P\n0.453414 0.556181 0.289240 P\n0.585246 0.913202 0.788277 P\n0.419028 0.089012 0.216124 P\n0.540538 0.444938 0.711901 P\n0.955163 0.285671 0.561577 P\n0.914891 0.212057 0.086834 P\n0.130508 0.364243 0.892043 H\n0.205433 0.531107 0.937115 H\n0.230037 0.972542 0.608968 H\n0.195694 0.138759 0.574849 H\n0.307518 0.424122 0.862611 H\n0.270644 0.389057 0.026922 H\n0.293136 0.061572 0.467785 H\n0.371096 0.103830 0.639148 H\n0.630212 0.895939 0.358029 H\n0.704957 0.937649 0.527503 H\n0.729914 0.610902 0.970686 H\n0.693745 0.577602 0.136202 H\n0.806048 0.859050 0.424412 H\n0.770706 0.026031 0.387920 H\n0.793563 0.469826 0.060704 H\n0.869794 0.639571 0.103640 H\n0.227695 0.426843 0.929397 N\n0.273871 0.069780 0.573491 N\n0.727538 0.928785 0.424306 N\n0.772716 0.574791 0.068952 N\n0.071373 0.914504 0.807067 O\n0.037071 0.861343 0.380604 O\n0.020028 0.826646 0.052131 O\n0.050304 0.602926 0.319260 O\n0.025130 0.345578 0.143252 O\n0.090651 0.317373 0.476064 O\n0.186564 0.710276 0.554030 O\n0.241249 0.750861 0.938618 O\n0.265367 0.061335 0.267445 O\n0.313705 0.445319 0.292281 O\n0.394743 0.517272 0.667986 O\n0.490989 0.851034 0.647446 O\n0.453739 0.677997 0.397566 O\n0.482183 0.951387 0.181667 O\n0.586672 0.806560 0.910882 O\n0.521663 0.380079 0.857525 O\n0.468497 0.617711 0.142264 O\n0.416808 0.195234 0.091551 O\n0.521659 0.050692 0.818784 O\n0.542809 0.320913 0.604579 O\n0.524269 0.149153 0.352318 O\n0.593346 0.476941 0.329880 O\n0.673511 0.557958 0.709952 O\n0.744955 0.948940 0.743476 O\n0.762486 0.265101 0.054097 O\n0.813942 0.284619 0.450508 O\n0.904187 0.674260 0.511274 O\n0.983276 0.650393 0.859344 O\n0.960723 0.388552 0.684021 O\n0.972947 0.170981 0.944856 O\n0.969133 0.133273 0.623262 O\n0.917334 0.089679 0.193242 O\n",
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"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
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"energy": -439.48692071,
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"updated_at": "2021-11-28T01:35:21.108000Z",
"spacegroup": 1
},
{
"id": "mp-693132",
"created_at": "2022-09-04T14:45:13.516685Z",
"structure_string": "Zn4 Ga4 P8 H16 N4 O32\n1.0\n10.122744 0.000000 0.000000\n0.000000 8.815659 0.000000\n0.000000 0.076772 9.229722\nZn Ga P H N O\n4 4 8 16 4 32\ndirect\n0.085097 0.918765 0.525791 Zn\n0.693923 0.572757 0.181475 Zn\n0.193923 0.427243 0.818525 Zn\n0.585097 0.081235 0.474209 Zn\n0.348868 0.865476 0.067174 Ga\n0.835994 0.583174 0.665787 Ga\n0.335994 0.416826 0.334213 Ga\n0.848868 0.134524 0.932826 Ga\n0.811838 0.932334 0.643764 P\n0.642416 0.936823 0.166473 P\n0.112096 0.567544 0.510713 P\n0.422779 0.530278 0.021773 P\n0.612096 0.432456 0.489287 P\n0.922779 0.469722 0.978227 P\n0.311838 0.067666 0.356236 P\n0.142416 0.063177 0.833527 P\n0.376469 0.846908 0.609823 H\n0.094266 0.874138 0.069484 H\n0.532264 0.798277 0.642880 H\n0.828191 0.862592 0.050820 H\n0.410961 0.734850 0.756249 H\n0.149226 0.767547 0.207034 H\n0.424004 0.663854 0.587856 H\n0.134072 0.692648 0.043373 H\n0.924004 0.336146 0.412144 H\n0.634072 0.307352 0.956627 H\n0.910961 0.265150 0.243751 H\n0.649226 0.232453 0.792966 H\n0.032264 0.201723 0.357120 H\n0.328191 0.137408 0.949180 H\n0.876469 0.153092 0.390177 H\n0.594266 0.125862 0.930516 H\n0.434921 0.760246 0.649508 N\n0.160189 0.790170 0.098003 N\n0.934921 0.239754 0.350492 N\n0.660189 0.209830 0.901997 N\n0.893251 0.949383 0.503584 O\n0.534745 0.948203 0.047884 O\n0.662608 0.933210 0.610650 O\n0.785978 0.961271 0.068926 O\n0.147020 0.930532 0.730408 O\n0.350809 0.933915 0.257393 O\n0.847568 0.781468 0.726349 O\n0.656148 0.782220 0.236610 O\n0.125459 0.723559 0.437058 O\n0.397594 0.694046 0.955072 O\n0.667229 0.555543 0.594600 O\n0.185136 0.565101 0.655764 O\n0.860207 0.590486 0.075241 O\n0.356235 0.541361 0.174659 O\n0.961822 0.522162 0.530055 O\n0.570616 0.496383 0.034942 O\n0.461822 0.477838 0.469945 O\n0.070616 0.503617 0.965058 O\n0.685136 0.434899 0.344236 O\n0.167229 0.444457 0.405400 O\n0.856235 0.458639 0.825341 O\n0.360207 0.409514 0.924759 O\n0.625459 0.276441 0.562942 O\n0.897594 0.305954 0.044928 O\n0.347568 0.218532 0.273651 O\n0.156148 0.217780 0.763390 O\n0.647020 0.069468 0.269592 O\n0.850809 0.066085 0.742607 O\n0.162608 0.066790 0.389350 O\n0.285978 0.038729 0.931074 O\n0.393251 0.050617 0.496416 O\n0.034745 0.051797 0.952116 O\n",
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],
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"density": 2.7669724682083685,
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"formula_full": "Zn4 Ga4 P8 H16 N4 O32",
"formula_reduced": "ZnGaP2H4NO8",
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"energy": -437.9026353,
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"total_magnetization": 8.53e-05,
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"updated_at": "2021-11-28T01:36:55.323000Z",
"spacegroup": 4
}
]
}