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{
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0.811914 0.876825 H\n0.699556 0.849626 0.229790 H\n0.199556 0.150374 0.270210 H\n0.300444 0.150374 0.770210 H\n0.800444 0.849626 0.729790 H\n0.817646 0.767517 0.282301 H\n0.317646 0.232483 0.217699 H\n0.182354 0.232483 0.717699 H\n0.682354 0.767517 0.782301 H\n0.804956 0.996503 0.387384 H\n0.304956 0.003497 0.112616 H\n0.195044 0.003497 0.612616 H\n0.695044 0.996503 0.887384 H\n0.631264 0.009797 0.427260 H\n0.131264 0.990203 0.072740 H\n0.368736 0.990203 0.572740 H\n0.868736 0.009797 0.927260 H\n0.965666 0.893702 0.461086 H\n0.465666 0.106298 0.038914 H\n0.034334 0.106298 0.538914 H\n0.534334 0.893702 0.961086 H\n0.923772 0.848015 0.562598 H\n0.423772 0.151985 0.937402 H\n0.076228 0.151985 0.437402 H\n0.576228 0.848015 0.062598 H\n0.057252 0.564934 0.411797 H\n0.557252 0.435066 0.088203 H\n0.942748 0.435066 0.588203 H\n0.442748 0.564934 0.911797 H\n0.012681 0.677475 0.461539 H\n0.512681 0.322525 0.038461 H\n0.987319 0.322525 0.538461 H\n0.487319 0.677475 0.961539 H\n0.288508 0.510467 0.409190 H\n0.788508 0.489533 0.090810 H\n0.711492 0.489533 0.590810 H\n0.211492 0.510467 0.909190 H\n0.427133 0.598323 0.426665 H\n0.927133 0.401677 0.073335 H\n0.572867 0.401677 0.573335 H\n0.072867 0.598323 0.926665 H\n0.341059 0.634243 0.695537 C\n0.841059 0.365757 0.804463 C\n0.658941 0.365757 0.304463 C\n0.158941 0.634243 0.195537 C\n0.621389 0.778907 0.336408 C\n0.121389 0.221093 0.163592 C\n0.378611 0.221093 0.663592 C\n0.878611 0.778907 0.836408 C\n0.768292 0.931705 0.503818 C\n0.268292 0.068295 0.996182 C\n0.231708 0.068295 0.496182 C\n0.731708 0.931705 0.003818 C\n0.226296 0.648623 0.453526 C\n0.726296 0.351377 0.046474 C\n0.773704 0.351377 0.546474 C\n0.273704 0.648623 0.953526 C\n0.524967 0.633341 0.678912 S\n0.024967 0.366659 0.821088 S\n0.475033 0.366659 0.321088 S\n0.975033 0.633341 0.178912 S\n0.664974 0.687092 0.412543 S\n0.164974 0.312908 0.087457 S\n0.335026 0.312908 0.587457 S\n0.835026 0.687092 0.912543 S\n0.645102 0.918413 0.584542 S\n0.145102 0.081587 0.915458 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N\n0.412385 0.625779 0.945928 N\n0.321427 0.579832 0.429573 N\n0.821427 0.420168 0.070427 N\n0.678573 0.420168 0.570427 N\n0.178573 0.579832 0.929573 N\n0.917497 0.637086 0.630756 N\n0.417497 0.362914 0.869244 N\n0.082503 0.362914 0.369244 N\n0.582503 0.637086 0.130756 N\n0.459796 0.940872 0.794034 N\n0.959796 0.059128 0.705966 N\n0.540204 0.059128 0.205966 N\n0.040204 0.940872 0.294034 N\n0.811242 0.632389 0.582541 O\n0.311242 0.367611 0.917459 O\n0.188758 0.367611 0.417459 O\n0.688758 0.632389 0.082541 O\n0.977578 0.721357 0.643766 O\n0.477578 0.278643 0.856234 O\n0.022422 0.278643 0.356234 O\n0.522422 0.721357 0.143766 O\n0.964135 0.554647 0.665972 O\n0.464135 0.445353 0.834028 O\n0.035865 0.445353 0.334028 O\n0.535865 0.554647 0.165972 O\n0.523585 0.025656 0.805669 O\n0.023585 0.974344 0.694331 O\n0.476415 0.974344 0.194331 O\n0.976415 0.025656 0.305669 O\n0.386252 0.929970 0.729255 O\n0.886252 0.070030 0.770745 O\n0.613748 0.070030 0.270745 O\n0.113748 0.929970 0.229255 O\n0.471212 0.868266 0.847289 O\n0.971212 0.131734 0.652711 O\n0.528788 0.131734 0.152711 O\n0.028788 0.868266 0.347289 O\n",
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"elements": [
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"density": 1.8120080689523945,
"density_atomic": 0.0827131386109273,
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"volume_molar": 7.280754739978407,
"formula_full": "Cd4 H64 C16 S16 N40 O24",
"formula_reduced": "CdH16C4S4(N5O3)2",
"formula_anonymous": "AB4C4D6E10F16",
"energy": -979.02428813,
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"updated_at": "2021-11-28T01:35:43.031000Z",
"spacegroup": 14
},
{
"id": "mp-1202477",
"created_at": "2022-09-04T14:45:08.169596Z",
"structure_string": "Sm8 B36 Cl6 O76\n1.0\n6.538793 0.000000 0.000000\n0.000000 10.680583 0.000000\n0.000000 3.509669 22.638312\nSm B Cl O\n8 36 6 76\ndirect\n0.120864 0.575960 0.348708 Sm\n0.120864 0.424040 0.151292 Sm\n0.879136 0.424040 0.651292 Sm\n0.879136 0.575960 0.848708 Sm\n0.604098 0.059822 0.360454 Sm\n0.604098 0.940178 0.139546 Sm\n0.395902 0.940178 0.639546 Sm\n0.395902 0.059822 0.860454 Sm\n0.112826 0.893205 0.397788 B\n0.112826 0.106795 0.102212 B\n0.887174 0.106795 0.602212 B\n0.887174 0.893205 0.897788 B\n0.609951 0.404295 0.333554 B\n0.609951 0.595705 0.166446 B\n0.390049 0.595705 0.666446 B\n0.390049 0.404295 0.833554 B\n0.812797 0.743582 0.395601 B\n0.812797 0.256418 0.104399 B\n0.187203 0.256418 0.604399 B\n0.187203 0.743582 0.895601 B\n0.062802 0.112096 0.337169 B\n0.062802 0.887904 0.162831 B\n0.937198 0.887904 0.662831 B\n0.937198 0.112096 0.837169 B\n0.945971 0.331756 0.299706 B\n0.945971 0.668244 0.200294 B\n0.054029 0.668244 0.700294 B\n0.054029 0.331756 0.799706 B\n0.745651 0.138427 0.502004 B\n0.745651 0.861573 0.997996 B\n0.254349 0.861573 0.497996 B\n0.254349 0.138427 0.002004 B\n0.311524 0.279902 0.298816 B\n0.311524 0.720098 0.201184 B\n0.688476 0.720098 0.701184 B\n0.688476 0.279902 0.798816 B\n0.450097 0.793227 0.413602 B\n0.450097 0.206773 0.086398 B\n0.549903 0.206773 0.586398 B\n0.549903 0.793227 0.913602 B\n0.556874 0.568054 0.401637 B\n0.556874 0.431946 0.098363 B\n0.443126 0.431946 0.598363 B\n0.443126 0.568054 0.901637 B\n0.198191 0.381000 0.450319 Cl\n0.198191 0.619000 0.049681 Cl\n0.801809 0.619000 0.549681 Cl\n0.801809 0.381000 0.950319 Cl\n0.654973 0.000000 0.250000 Cl\n0.345027 0.000000 0.750000 Cl\n0.997135 0.997160 0.363874 O\n0.997135 0.002840 0.136126 O\n0.002865 0.002840 0.636126 O\n0.002865 0.997160 0.863874 O\n0.940821 0.647882 0.263917 O\n0.940821 0.352118 0.236083 O\n0.059179 0.352118 0.736083 O\n0.059179 0.647882 0.763917 O\n0.496118 0.496823 0.353676 O\n0.496118 0.503177 0.146324 O\n0.503882 0.503177 0.646324 O\n0.503882 0.496823 0.853676 O\n0.905969 0.198014 0.324450 O\n0.905969 0.801986 0.175550 O\n0.094031 0.801986 0.675550 O\n0.094031 0.198014 0.824450 O\n0.768777 0.616499 0.395963 O\n0.768777 0.383501 0.104037 O\n0.231223 0.383501 0.604037 O\n0.231223 0.616499 0.895963 O\n0.329385 0.895060 0.380564 O\n0.329385 0.104940 0.119436 O\n0.670615 0.104940 0.619436 O\n0.670615 0.895060 0.880564 O\n0.158873 0.366926 0.317336 O\n0.158873 0.633074 0.182664 O\n0.841127 0.633074 0.682664 O\n0.841127 0.366926 0.817336 O\n0.817548 0.416814 0.328093 O\n0.817548 0.583186 0.171907 O\n0.182452 0.583186 0.671907 O\n0.182452 0.416814 0.828093 O\n0.665348 0.832254 0.400998 O\n0.665348 0.167746 0.099002 O\n0.334652 0.167746 0.599002 O\n0.334652 0.832254 0.900998 O\n0.263869 0.145575 0.323631 O\n0.263869 0.854425 0.176369 O\n0.736131 0.854425 0.676369 O\n0.736131 0.145575 0.823631 O\n0.288755 0.687523 0.264992 O\n0.288755 0.312477 0.235008 O\n0.711245 0.312477 0.735008 O\n0.711245 0.687523 0.764992 O\n0.015505 0.771676 0.385683 O\n0.015505 0.228324 0.114317 O\n0.984495 0.228324 0.614317 O\n0.984495 0.771676 0.885683 O\n0.720523 0.108195 0.446439 O\n0.720523 0.891805 0.053561 O\n0.279477 0.891805 0.553561 O\n0.279477 0.108195 0.946439 O\n0.392658 0.157638 0.452194 O\n0.392658 0.842362 0.047806 O\n0.607342 0.842362 0.547806 O\n0.607342 0.157638 0.952194 O\n0.518950 0.296169 0.318733 O\n0.518950 0.703831 0.181267 O\n0.481050 0.703831 0.681267 O\n0.481050 0.296169 0.818733 O\n0.404933 0.668456 0.398257 O\n0.404933 0.331544 0.101743 O\n0.595067 0.331544 0.601743 O\n0.595067 0.668456 0.898257 O\n0.094580 0.898608 0.461695 O\n0.094580 0.101392 0.038305 O\n0.905420 0.101392 0.538305 O\n0.905420 0.898608 0.961695 O\n0.547488 0.471658 0.456487 O\n0.547488 0.528342 0.043513 O\n0.452512 0.528342 0.543513 O\n0.452512 0.471658 0.956487 O\n0.589322 0.211073 0.521495 O\n0.589322 0.788927 0.978505 O\n0.410678 0.788927 0.478505 O\n0.410678 0.211073 0.021495 O\n",
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"formula_full": "Sm8 B36 Cl6 O76",
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"updated_at": "2021-11-28T01:36:53.450000Z",
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},
{
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"created_at": "2022-09-04T14:39:42.590472Z",
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{
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{
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{
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{
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H\n0.907266 0.329176 0.432616 H\n0.592734 0.829176 0.567384 H\n0.670285 0.440969 0.901473 H\n0.829715 0.940969 0.098527 H\n0.170285 0.559031 0.598527 H\n0.329715 0.059031 0.401473 H\n0.329715 0.559031 0.098527 H\n0.170285 0.059031 0.901473 H\n0.829715 0.440969 0.401473 H\n0.670285 0.940969 0.598527 H\n0.558953 0.407470 0.826151 H\n0.941047 0.907470 0.173849 H\n0.058953 0.592530 0.673849 H\n0.441047 0.092530 0.326151 H\n0.441047 0.592530 0.173849 H\n0.058953 0.092530 0.826151 H\n0.941047 0.407470 0.326151 H\n0.558953 0.907470 0.673849 H\n0.629972 0.189857 0.744882 C\n0.870028 0.689857 0.255118 C\n0.129972 0.810143 0.755118 C\n0.370028 0.310143 0.244882 C\n0.370028 0.810143 0.255118 C\n0.129972 0.310143 0.744882 C\n0.870028 0.189857 0.244882 C\n0.629972 0.689857 0.755118 C\n0.755564 0.370909 0.691117 C\n0.744436 0.870909 0.308883 C\n0.255564 0.629091 0.808883 C\n0.244436 0.129091 0.191117 C\n0.244436 0.629091 0.308883 C\n0.255564 0.129091 0.691117 C\n0.744436 0.370909 0.191117 C\n0.755564 0.870909 0.808883 C\n0.809103 0.245707 0.868164 C\n0.690897 0.745707 0.131836 C\n0.309103 0.754293 0.631836 C\n0.190897 0.254293 0.368164 C\n0.190897 0.754293 0.131836 C\n0.309103 0.254293 0.868164 C\n0.690897 0.245707 0.368164 C\n0.809103 0.745707 0.631836 C\n0.623628 0.376724 0.870945 C\n0.876372 0.876724 0.129055 C\n0.123628 0.623276 0.629055 C\n0.376372 0.123276 0.370945 C\n0.376372 0.623276 0.129055 C\n0.123628 0.123276 0.870945 C\n0.876372 0.376724 0.370945 C\n0.623628 0.876724 0.629055 C\n0.955787 0.203584 0.573938 O\n0.544213 0.703584 0.426062 O\n0.455787 0.796416 0.926062 O\n0.044213 0.296416 0.073938 O\n0.044213 0.796416 0.426062 O\n0.455787 0.296416 0.573938 O\n0.544213 0.203584 0.073938 O\n0.955787 0.703584 0.926062 O\n0.796333 0.069190 0.551594 O\n0.703667 0.569190 0.448406 O\n0.296333 0.930810 0.948406 O\n0.203667 0.430810 0.051594 O\n0.203667 0.930810 0.448406 O\n0.296333 0.430810 0.551594 O\n0.703667 0.069190 0.051594 O\n0.796333 0.569190 0.948406 O\n0.912120 0.064803 0.720770 O\n0.587880 0.564803 0.279230 O\n0.412120 0.935197 0.779230 O\n0.087880 0.435197 0.220770 O\n0.087880 0.935197 0.279230 O\n0.412120 0.435197 0.720770 O\n0.587880 0.064803 0.220770 O\n0.912120 0.564803 0.779230 O\n0.000480 0.989633 0.553441 O\n0.499520 0.489633 0.446559 O\n0.500480 0.010367 0.946559 O\n0.999520 0.510367 0.053441 O\n0.999520 0.010367 0.446559 O\n0.500480 0.510367 0.553441 O\n0.499520 0.989633 0.053441 O\n0.000480 0.489633 0.946559 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cr",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-O-P",
"density": 1.2391855309867845,
"density_atomic": 0.07927170454695337,
"volume": 2220.212129988369,
"volume_molar": 7.5968352067325995,
"formula_full": "Cr8 P8 H96 C32 O32",
"formula_reduced": "CrPH12(CO)4",
"formula_anonymous": "ABC4D4E12",
"energy": -977.89350638,
"energy_per_atom": -5.556213104431818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -956.74950638,
"band_gap": 2.394,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.468000Z",
"spacegroup": 61
}
]
}