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{
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{
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{
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{
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"structure_string": "Mn4 H24 S4 O24\n1.0\n5.674621 0.000000 0.000000\n0.000000 9.606863 0.000000\n0.000000 0.000000 9.924046\nMn H S O\n4 24 4 24\ndirect\n0.246120 0.190506 0.275042 Mn\n0.253880 0.809494 0.775042 Mn\n0.746120 0.309494 0.724958 Mn\n0.753880 0.690506 0.224958 Mn\n0.987305 0.098670 0.869688 H\n0.618065 0.467925 0.405784 H\n0.103649 0.967155 0.101302 H\n0.896351 0.467155 0.398698 H\n0.519172 0.099243 0.872971 H\n0.012695 0.598670 0.630312 H\n0.683695 0.709772 0.648711 H\n0.980828 0.900757 0.372971 H\n0.603649 0.532845 0.898698 H\n0.816305 0.290228 0.148711 H\n0.497363 0.263709 0.039570 H\n0.118065 0.032075 0.594216 H\n0.019172 0.400757 0.127029 H\n0.480828 0.599243 0.627029 H\n0.487305 0.401330 0.130312 H\n0.381935 0.967925 0.094216 H\n0.316305 0.209772 0.851289 H\n0.512695 0.901330 0.369688 H\n0.502637 0.763709 0.460430 H\n0.881935 0.532075 0.905784 H\n0.396351 0.032845 0.601302 H\n0.997363 0.236291 0.960430 H\n0.002637 0.736291 0.539570 H\n0.183695 0.790228 0.351289 H\n0.254765 0.657941 0.065094 S\n0.245235 0.342059 0.565094 S\n0.745235 0.157941 0.434906 S\n0.754765 0.842059 0.934906 S\n0.989517 0.297414 0.131281 O\n0.254450 0.985972 0.635160 O\n0.990463 0.702800 0.634695 O\n0.029400 0.423993 0.619809 O\n0.745550 0.485972 0.864840 O\n0.536410 0.923775 0.882700 O\n0.489517 0.202586 0.868719 O\n0.470600 0.576007 0.119809 O\n0.509537 0.297200 0.134695 O\n0.257647 0.629175 0.911332 O\n0.245550 0.014028 0.135160 O\n0.529400 0.076007 0.380191 O\n0.510483 0.702586 0.631281 O\n0.754450 0.514028 0.364840 O\n0.463590 0.423775 0.617300 O\n0.757647 0.870825 0.088668 O\n0.742353 0.129175 0.588668 O\n0.010483 0.797414 0.368719 O\n0.009537 0.202800 0.865305 O\n0.036410 0.576225 0.117300 O\n0.490463 0.797200 0.365305 O\n0.963590 0.076225 0.382700 O\n0.970600 0.923993 0.880191 O\n0.242353 0.370825 0.411332 O\n",
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"elements": [
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],
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"density_atomic": 0.10350964044703875,
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"formula_full": "Mn4 H24 S4 O24",
"formula_reduced": "MnH6SO6",
"formula_anonymous": "ABC6D6",
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"formation_energy": null,
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"energy_uncorrected": -313.0869016,
"band_gap": 4.4475,
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"updated_at": "2021-11-28T01:35:15.546000Z",
"spacegroup": 19
},
{
"id": "mp-562903",
"created_at": "2022-09-04T14:41:06.324570Z",
"structure_string": "Co2 H36 C8 N14 O16\n1.0\n18.576895 0.000000 0.000000\n0.000000 6.317484 0.000000\n0.000000 0.209794 6.377627\nCo H C N O\n2 36 8 14 16\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.684649 0.795212 0.116338 H\n0.201838 0.853067 0.791223 H\n0.014136 0.149556 0.329661 H\n0.813945 0.754818 0.838180 H\n0.798147 0.070553 0.636708 H\n0.798162 0.146933 0.208777 H\n0.863749 0.971851 0.938726 H\n0.298162 0.853067 0.791223 H\n0.201853 0.929447 0.363292 H\n0.570574 0.181460 0.394569 H\n0.636251 0.971851 0.938726 H\n0.701838 0.146933 0.208777 H\n0.960690 0.304187 0.179633 H\n0.985864 0.850444 0.670339 H\n0.136251 0.028149 0.061274 H\n0.250000 0.668021 0.953783 H\n0.184649 0.204788 0.883662 H\n0.686055 0.754818 0.838180 H\n0.363749 0.028149 0.061274 H\n0.250000 0.708713 0.265371 H\n0.815351 0.795212 0.116338 H\n0.186055 0.245182 0.161820 H\n0.315351 0.204788 0.883662 H\n0.514136 0.850444 0.670339 H\n0.539310 0.304187 0.179633 H\n0.313945 0.245182 0.161820 H\n0.929426 0.181460 0.394569 H\n0.429426 0.818540 0.605431 H\n0.039310 0.695813 0.820367 H\n0.070574 0.818540 0.605431 H\n0.750000 0.331979 0.046217 H\n0.460690 0.695813 0.820367 H\n0.701853 0.070553 0.636708 H\n0.485864 0.149556 0.329661 H\n0.750000 0.291287 0.734629 H\n0.298147 0.929447 0.363292 H\n0.684255 0.872586 0.960157 C\n0.315745 0.127414 0.039843 C\n0.250000 0.880521 0.278964 C\n0.184255 0.127414 0.039843 C\n0.750000 0.170662 0.112562 C\n0.250000 0.829338 0.887438 C\n0.750000 0.119479 0.721036 C\n0.815745 0.872586 0.960157 C\n0.956548 0.364984 0.751267 N\n0.043452 0.635016 0.248733 N\n0.526907 0.258010 0.331181 N\n0.904074 0.624942 0.440951 N\n0.750000 0.011415 0.938209 N\n0.404074 0.375058 0.559049 N\n0.026907 0.741990 0.668819 N\n0.595926 0.624942 0.440951 N\n0.973093 0.258010 0.331181 N\n0.473093 0.741990 0.668819 N\n0.095926 0.375058 0.559049 N\n0.543452 0.364984 0.751267 N\n0.456548 0.635016 0.248733 N\n0.250000 0.988585 0.061791 N\n0.105509 0.179640 0.546437 O\n0.428350 0.522581 0.113064 O\n0.894491 0.820360 0.453563 O\n0.852656 0.506957 0.397318 O\n0.394491 0.179640 0.546437 O\n0.928350 0.477419 0.886936 O\n0.955895 0.167928 0.774668 O\n0.605509 0.820360 0.453563 O\n0.571650 0.477419 0.886936 O\n0.147344 0.493043 0.602682 O\n0.071650 0.522581 0.113064 O\n0.544105 0.167928 0.774668 O\n0.647344 0.506957 0.397318 O\n0.044105 0.832072 0.225332 O\n0.455895 0.832072 0.225332 O\n0.352656 0.493043 0.602682 O\n",
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],
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"density": 1.5581490386870922,
"density_atomic": 0.10154000947185213,
"volume": 748.4734381580685,
"volume_molar": 5.930805789090847,
"formula_full": "Co2 H36 C8 N14 O16",
"formula_reduced": "CoH18C4N7O8",
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"energy": -444.94742458,
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"updated_at": "2021-11-28T01:35:02.121000Z",
"spacegroup": 11
}
]
}