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{
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{
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{
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"structure_string": "In4 H48 C16 Se8 I12\n1.0\n8.770158 0.000000 0.000000\n0.000000 8.538069 0.000000\n0.000000 0.042860 25.579014\nIn H C Se I\n4 48 16 8 12\ndirect\n0.644206 0.670020 0.622706 In\n0.144206 0.329980 0.877294 In\n0.355794 0.329980 0.377294 In\n0.855794 0.670020 0.122706 In\n0.260483 0.983823 0.653585 H\n0.760483 0.016177 0.846415 H\n0.739517 0.016177 0.346415 H\n0.239517 0.983823 0.153585 H\n0.227262 0.778493 0.642423 H\n0.727262 0.221507 0.857577 H\n0.772738 0.221507 0.357577 H\n0.272738 0.778493 0.142423 H\n0.137252 0.921976 0.601279 H\n0.637252 0.078024 0.898721 H\n0.862748 0.078024 0.398721 H\n0.362748 0.921976 0.101279 H\n0.422962 0.749940 0.491700 H\n0.922962 0.250060 0.008300 H\n0.577038 0.250060 0.508300 H\n0.077038 0.749940 0.991700 H\n0.284023 0.660667 0.533978 H\n0.784023 0.339333 0.966022 H\n0.715977 0.339333 0.466022 H\n0.215977 0.660667 0.033978 H\n0.239930 0.840768 0.499907 H\n0.739930 0.159232 0.000093 H\n0.760070 0.159232 0.500093 H\n0.260070 0.840768 0.999907 H\n0.774631 0.468335 0.760785 H\n0.274631 0.531665 0.739215 H\n0.225369 0.531665 0.239215 H\n0.725369 0.468335 0.260785 H\n0.848550 0.278686 0.744565 H\n0.348550 0.721314 0.755435 H\n0.151450 0.721314 0.255435 H\n0.651450 0.278686 0.244565 H\n0.667851 0.341794 0.717700 H\n0.167851 0.658206 0.782300 H\n0.332149 0.658206 0.282300 H\n0.832149 0.341794 0.217700 H\n0.952569 0.322151 0.589673 H\n0.452569 0.677849 0.910327 H\n0.047431 0.677849 0.410327 H\n0.547431 0.322151 0.089673 H\n0.989359 0.204646 0.646686 H\n0.489359 0.795354 0.853314 H\n0.010641 0.795354 0.353314 H\n0.510641 0.204646 0.146686 H\n0.797084 0.227735 0.623234 H\n0.297084 0.772265 0.876766 H\n0.202916 0.772265 0.376766 H\n0.702916 0.227735 0.123234 H\n0.329283 0.771545 0.519039 C\n0.829283 0.228455 0.980961 C\n0.670717 0.228455 0.480961 C\n0.170717 0.771545 0.019039 C\n0.239527 0.893753 0.624028 C\n0.739527 0.106247 0.875972 C\n0.760473 0.106247 0.375972 C\n0.260473 0.893753 0.124028 C\n0.908441 0.284276 0.627637 C\n0.408441 0.715724 0.872363 C\n0.091559 0.715724 0.372363 C\n0.591559 0.284276 0.127637 C\n0.781623 0.378658 0.730425 C\n0.281623 0.621342 0.769575 C\n0.218377 0.621342 0.269575 C\n0.718377 0.378658 0.230425 C\n0.416348 0.894680 0.576581 Se\n0.916348 0.105320 0.923419 Se\n0.583652 0.105320 0.423419 Se\n0.083652 0.894680 0.076581 Se\n0.889501 0.473366 0.671000 Se\n0.389501 0.526634 0.829000 Se\n0.110499 0.526634 0.329000 Se\n0.610499 0.473366 0.171000 Se\n0.438156 0.427580 0.624103 I\n0.938156 0.572420 0.875897 I\n0.561844 0.572420 0.375897 I\n0.061844 0.427580 0.124103 I\n0.825465 0.722871 0.536467 I\n0.325465 0.277129 0.963533 I\n0.174535 0.277129 0.463533 I\n0.674535 0.722871 0.036467 I\n0.677941 0.869577 0.706794 I\n0.177941 0.130423 0.793206 I\n0.322059 0.130423 0.293206 I\n0.822059 0.869577 0.206794 I\n",
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"formula_full": "In4 H48 C16 Se8 I12",
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{
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"created_at": "2022-09-04T14:41:21.997531Z",
"structure_string": "Na4 Al4 Si4 O16\n1.0\n0.000000 0.000000 -2.766383\n0.000000 -8.774763 0.000000\n-10.222375 0.000000 0.000000\nNa Al Si O\n4 4 4 16\ndirect\n0.250000 0.738800 0.162204 Na\n0.250000 0.238800 0.337796 Na\n0.750000 0.256718 0.846398 Na\n0.750000 0.756718 0.653602 Na\n0.750000 0.933992 0.888698 Al\n0.750000 0.433992 0.611302 Al\n0.750000 0.921833 0.397435 Al\n0.750000 0.421833 0.102565 Al\n0.250000 0.052831 0.111200 Si\n0.250000 0.552831 0.388800 Si\n0.250000 0.086319 0.599899 Si\n0.250000 0.586319 0.900101 Si\n0.250000 0.789320 0.851082 O\n0.250000 0.289320 0.648918 O\n0.750000 0.191015 0.142773 O\n0.750000 0.691015 0.357227 O\n0.250000 0.071299 0.936066 O\n0.250000 0.571299 0.563934 O\n0.750000 0.924107 0.080292 O\n0.750000 0.424107 0.419708 O\n0.250000 0.898321 0.520239 O\n0.250000 0.398321 0.979761 O\n0.750000 0.122794 0.488602 O\n0.750000 0.622794 0.011398 O\n0.750000 0.032849 0.709044 O\n0.750000 0.532849 0.790956 O\n0.250000 0.979803 0.280990 O\n0.250000 0.479803 0.219010 O\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:22.021143Z",
"structure_string": "Zn1 Ni3 B4 O10\n1.0\n3.146676 -0.001628 -0.036132\n-0.266185 6.013504 -1.512850\n0.008454 -0.025235 9.247587\nZn Ni B O\n1 3 4 10\ndirect\n0.266540 0.784706 0.640419 Zn\n0.762886 0.622758 0.897069 Ni\n0.238520 0.378241 0.102298 Ni\n0.724863 0.206591 0.350018 Ni\n0.304962 0.317191 0.642860 B\n0.697122 0.681766 0.355759 B\n0.667477 0.120312 0.833901 B\n0.331629 0.879590 0.168007 B\n0.260443 0.522703 0.741959 O\n0.742826 0.476948 0.259205 O\n0.232823 0.276609 0.494252 O\n0.766287 0.725995 0.504497 O\n0.445854 0.141365 0.702137 O\n0.555372 0.858206 0.298731 O\n0.783862 0.910359 0.825829 O\n0.220069 0.093629 0.181336 O\n0.738258 0.307428 0.949618 O\n0.260208 0.695602 0.052107 O\n",
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"elements": [
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],
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"density": 4.223173472957292,
"density_atomic": 0.1029363196366322,
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"formula_full": "Zn1 Ni3 B4 O10",
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"updated_at": "2021-11-28T01:35:16.550000Z",
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},
{
"id": "mp-1199194",
"created_at": "2022-09-04T14:41:22.033699Z",
"structure_string": "Co4 H16 S4 N8 O16\n1.0\n6.570371 0.000000 0.000000\n0.000000 7.713937 0.000000\n0.000000 0.000000 8.969124\nCo H S N O\n4 16 4 8 16\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.303253 0.380655 0.673954 H\n0.196747 0.119345 0.673954 H\n0.803253 0.619345 0.826046 H\n0.696747 0.880655 0.826046 H\n0.696747 0.619345 0.326046 H\n0.803253 0.880655 0.326046 H\n0.196747 0.380655 0.173954 H\n0.303253 0.119345 0.173954 H\n0.372943 0.374487 0.497888 H\n0.127057 0.125513 0.497888 H\n0.872943 0.625513 0.002112 H\n0.627057 0.874487 0.002112 H\n0.627057 0.625513 0.502112 H\n0.872943 0.874487 0.502112 H\n0.127057 0.374487 0.997888 H\n0.372943 0.125513 0.997888 H\n0.750000 0.250000 0.757680 S\n0.250000 0.750000 0.742320 S\n0.250000 0.750000 0.242320 S\n0.750000 0.250000 0.257680 S\n0.255860 0.344587 0.569338 N\n0.244140 0.155413 0.569338 N\n0.755860 0.655413 0.930662 N\n0.744140 0.844587 0.930662 N\n0.744140 0.655413 0.430662 N\n0.755860 0.844587 0.430662 N\n0.244140 0.344587 0.069338 N\n0.255860 0.155413 0.069338 N\n0.930857 0.208351 0.852424 O\n0.569143 0.291649 0.852424 O\n0.430857 0.791649 0.647576 O\n0.069143 0.708351 0.647576 O\n0.069143 0.791649 0.147576 O\n0.430857 0.708351 0.147576 O\n0.569143 0.208351 0.352424 O\n0.930857 0.291649 0.352424 O\n0.797431 0.404252 0.664300 O\n0.702569 0.095748 0.664300 O\n0.297431 0.595748 0.835700 O\n0.202569 0.904252 0.835700 O\n0.202569 0.595748 0.335700 O\n0.297431 0.904252 0.335700 O\n0.702569 0.404252 0.164300 O\n0.797431 0.095748 0.164300 O\n",
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"N",
"O"
],
"chemical_system": "Co-H-N-O-S",
"density": 2.732938074720513,
"density_atomic": 0.10559059290528906,
"volume": 454.5859501239307,
"volume_molar": 5.703292873259687,
"formula_full": "Co4 H16 S4 N8 O16",
"formula_reduced": "CoH4S(NO2)2",
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"energy": -295.07529652,
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"updated_at": "2021-11-28T01:35:24.551000Z",
"spacegroup": 56
},
{
"id": "mp-34844",
"created_at": "2022-09-04T14:41:22.037035Z",
"structure_string": "Mn4 Sb2 Te2\n1.0\n3.862043 0.000000 0.000000\n0.000000 6.617936 0.000000\n0.000000 0.000000 7.243872\nMn Sb Te\n4 2 2\ndirect\n0.000000 0.828451 0.506238 Mn\n0.500000 0.328451 0.493762 Mn\n0.500000 0.668618 0.006245 Mn\n0.000000 0.168618 0.993755 Mn\n0.500000 0.998652 0.747895 Sb\n0.000000 0.498652 0.252105 Sb\n0.500000 0.001188 0.247424 Te\n0.000000 0.501188 0.752576 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Sb",
"Te"
],
"chemical_system": "Mn-Sb-Te",
"density": 6.443897421806156,
"density_atomic": 0.04320953090267552,
"volume": 185.1443381326929,
"volume_molar": 13.937065814401402,
"formula_full": "Mn4 Sb2 Te2",
"formula_reduced": "Mn2SbTe",
"formula_anonymous": "ABC2",
"energy": -50.75302152,
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"updated_at": "2021-11-28T01:35:16.886000Z",
"spacegroup": 58
}
]
}