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{
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{
"id": "mp-1173102",
"created_at": "2022-09-04T14:40:18.775649Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n11.949683 0.000000 0.000000\n0.000000 12.503050 0.000000\n0.000000 6.079740 13.561956\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.115480 0.504949 0.628314 Ti\n0.115480 0.495051 0.871686 Ti\n0.884520 0.504949 0.128314 Ti\n0.884520 0.495051 0.371686 Ti\n0.175797 0.950730 0.086697 H\n0.175797 0.049270 0.413303 H\n0.824203 0.950730 0.586697 H\n0.824203 0.049270 0.913303 H\n0.060735 0.000000 0.750000 C\n0.939265 0.000000 0.250000 C\n0.645385 0.997157 0.619915 Se\n0.645385 0.002843 0.880085 Se\n0.660418 0.832121 0.811667 Se\n0.660418 0.167879 0.688333 Se\n0.339582 0.832121 0.311667 Se\n0.339582 0.167879 0.188333 Se\n0.354615 0.997157 0.119915 Se\n0.354615 0.002843 0.380085 Se\n0.584106 0.315321 0.721415 Cl\n0.584106 0.684679 0.778585 Cl\n0.766969 0.377685 0.115436 Cl\n0.766969 0.622315 0.384564 Cl\n0.608717 0.970570 0.193793 Cl\n0.608717 0.029430 0.306207 Cl\n0.392007 0.128906 0.953340 Cl\n0.392007 0.871094 0.546660 Cl\n0.839833 0.315575 0.471537 Cl\n0.839833 0.684425 0.028463 Cl\n0.762116 0.729312 0.637478 Cl\n0.762116 0.270688 0.862522 Cl\n0.938476 0.540329 0.880040 Cl\n0.938476 0.459671 0.619960 Cl\n0.896586 0.792752 0.547269 Cl\n0.896586 0.207248 0.952731 Cl\n0.103414 0.792752 0.047269 Cl\n0.103414 0.207248 0.452731 Cl\n0.061524 0.540329 0.380040 Cl\n0.061524 0.459671 0.119960 Cl\n0.237884 0.729312 0.137478 Cl\n0.237884 0.270688 0.362522 Cl\n0.160167 0.315575 0.971537 Cl\n0.160167 0.684425 0.528463 Cl\n0.607993 0.128906 0.453340 Cl\n0.607993 0.871094 0.046660 Cl\n0.391283 0.970570 0.693793 Cl\n0.391283 0.029430 0.806207 Cl\n0.233031 0.377685 0.615436 Cl\n0.233031 0.622315 0.884564 Cl\n0.415894 0.315321 0.221415 Cl\n0.415894 0.684679 0.278585 Cl\n0.060719 0.909801 0.742692 O\n0.060719 0.090199 0.757308 O\n0.203957 0.010757 0.108072 O\n0.203957 0.989243 0.391928 O\n0.869364 0.500000 0.250000 O\n0.130636 0.500000 0.750000 O\n0.796043 0.010757 0.608072 O\n0.796043 0.989243 0.891928 O\n0.939281 0.909801 0.242692 O\n0.939281 0.090199 0.257308 O\n",
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"elements": [
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"Se",
"Cl",
"O"
],
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"density": 1.7584159965967536,
"density_atomic": 0.029611238133080097,
"volume": 2026.257724528283,
"volume_molar": 20.337348721911038,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
"formula_anonymous": "AB2C2D4E5F16",
"energy": -273.10901969,
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"band_gap": 0.0058,
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"updated_at": "2021-11-28T01:35:01.540000Z",
"spacegroup": 13
},
{
"id": "mp-1204310",
"created_at": "2022-09-04T14:43:19.321326Z",
"structure_string": "Ti2 H60 C20 S10 Cl4 O12\n1.0\n-9.834931 0.000000 0.000000\n-0.010602 -10.722260 0.000000\n1.485825 4.192489 12.140349\nTi H C S Cl O\n2 60 20 10 4 12\ndirect\n0.257423 0.593767 0.684476 Ti\n0.742577 0.406233 0.315524 Ti\n0.916745 0.339787 0.839144 H\n0.083255 0.660213 0.160856 H\n0.085145 0.413400 0.892979 H\n0.914855 0.586600 0.107021 H\n0.937265 0.518443 0.900324 H\n0.062735 0.481557 0.099676 H\n0.773239 0.369343 0.666140 H\n0.226761 0.630657 0.333860 H\n0.793819 0.544882 0.742358 H\n0.206181 0.455118 0.257642 H\n0.826622 0.481385 0.598984 H\n0.173378 0.518615 0.401016 H\n0.648370 0.332955 0.847749 H\n0.351630 0.667045 0.152251 H\n0.628164 0.509184 0.907185 H\n0.371836 0.490816 0.092815 H\n0.512507 0.392316 0.933095 H\n0.487493 0.607684 0.066905 H\n0.295882 0.240879 0.660926 H\n0.704118 0.759121 0.339074 H\n0.449715 0.175537 0.710735 H\n0.550285 0.824463 0.289265 H\n0.330392 0.257625 0.806762 H\n0.669608 0.742375 0.193238 H\n0.405285 0.820177 0.508041 H\n0.594715 0.179823 0.491959 H\n0.567920 0.909663 0.562036 H\n0.432080 0.090337 0.437964 H\n0.562249 0.730668 0.501896 H\n0.437751 0.269332 0.498104 H\n0.722672 0.891105 0.727467 H\n0.277328 0.108895 0.272533 H\n0.688355 0.780482 0.803301 H\n0.311645 0.219518 0.196699 H\n0.714903 0.714245 0.658540 H\n0.285097 0.285755 0.341460 H\n0.375816 0.898052 0.127766 H\n0.624184 0.101948 0.872234 H\n0.490699 0.846075 0.023333 H\n0.509301 0.153925 0.976667 H\n0.380625 0.984648 0.028922 H\n0.619375 0.015352 0.971078 H\n0.022207 0.823651 0.951192 H\n0.977793 0.176349 0.048808 H\n0.115679 0.892129 0.085743 H\n0.884321 0.107871 0.914257 H\n0.131828 0.972012 0.983569 H\n0.868172 0.027988 0.016431 H\n0.894842 0.743748 0.504505 H\n0.105158 0.256252 0.495495 H\n0.887453 0.921006 0.568724 H\n0.112547 0.078994 0.431276 H\n0.024696 0.851929 0.485680 H\n0.975304 0.148071 0.514320 H\n0.068792 0.059650 0.722015 H\n0.931208 0.940350 0.277985 H\n0.216772 0.992225 0.777444 H\n0.783228 0.007775 0.222556 H\n0.200140 0.988346 0.635013 H\n0.799860 0.011654 0.364987 H\n0.983857 0.427312 0.853505 C\n0.016143 0.572688 0.146495 C\n0.830389 0.462045 0.677582 C\n0.169611 0.537955 0.322418 C\n0.575004 0.411180 0.874341 C\n0.424996 0.588820 0.125659 C\n0.374582 0.253231 0.731120 C\n0.625418 0.746769 0.268880 C\n0.509052 0.817214 0.548542 C\n0.490948 0.182786 0.451458 C\n0.675329 0.795849 0.722542 C\n0.324671 0.204151 0.277458 C\n0.391234 0.889085 0.042721 C\n0.608766 0.110915 0.957279 C\n0.116628 0.877501 0.997633 C\n0.883372 0.122499 0.002367 C\n0.955043 0.837247 0.541745 C\n0.044957 0.162753 0.458255 C\n0.145968 0.983842 0.703413 C\n0.854032 0.016158 0.296587 C\n0.258792 0.776782 0.954705 S\n0.741208 0.223218 0.045295 S\n0.004051 0.435366 0.720370 S\n0.995949 0.564634 0.279630 S\n0.496634 0.804549 0.681872 S\n0.503366 0.195451 0.318128 S\n0.467140 0.405012 0.752174 S\n0.532860 0.594988 0.247826 S\n0.055729 0.827226 0.662695 S\n0.944271 0.172774 0.337305 S\n0.257244 0.260042 0.005080 Cl\n0.742756 0.739958 0.994920 Cl\n0.245763 0.879091 0.314070 Cl\n0.754237 0.120909 0.685930 Cl\n0.079711 0.571519 0.745913 O\n0.920289 0.428481 0.254087 O\n0.272720 0.777853 0.837905 O\n0.727280 0.222147 0.162095 O\n0.439198 0.661966 0.656226 O\n0.560802 0.338034 0.343774 O\n0.363499 0.514700 0.792832 O\n0.636501 0.485300 0.207168 O\n0.240391 0.454716 0.576329 O\n0.759609 0.545284 0.423671 O\n0.161993 0.724063 0.614963 O\n0.838007 0.275937 0.385037 O\n",
"nsites": 108,
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"elements": [
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"volume": 1280.2324263735434,
"volume_molar": 7.138648034386865,
"formula_full": "Ti2 H60 C20 S10 Cl4 O12",
"formula_reduced": "TiH30C10S5(ClO3)2",
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"energy": -568.64462071,
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"updated_at": "2021-11-28T01:36:09.092000Z",
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},
{
"id": "mp-1203248",
"created_at": "2022-09-04T14:47:42.924648Z",
"structure_string": "Ti2 H48 C12 I6 N24 O12\n1.0\n7.050790 -9.043627 0.000000\n7.050790 9.043627 0.000000\n-4.548930 0.000000 10.526541\nTi H C I N O\n2 48 12 6 24 12\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.134529 0.610198 0.510137 H\n0.510137 0.134529 0.610198 H\n0.610198 0.510137 0.134529 H\n0.010137 0.110198 0.634529 H\n0.634529 0.010137 0.110198 H\n0.110198 0.634529 0.010137 H\n0.865471 0.389802 0.489863 H\n0.489863 0.865471 0.389802 H\n0.389802 0.489863 0.865471 H\n0.989863 0.889802 0.365471 H\n0.365471 0.989863 0.889802 H\n0.889802 0.365471 0.989863 H\n0.133363 0.471843 0.550170 H\n0.550170 0.133363 0.471843 H\n0.471843 0.550170 0.133363 H\n0.050170 0.971843 0.633363 H\n0.633363 0.050170 0.971843 H\n0.971843 0.633363 0.050170 H\n0.866637 0.528157 0.449830 H\n0.449830 0.866637 0.528157 H\n0.528157 0.449830 0.866637 H\n0.949830 0.028157 0.366637 H\n0.366637 0.949830 0.028157 H\n0.028157 0.366637 0.949830 H\n0.211514 0.640262 0.340579 H\n0.340579 0.211514 0.640262 H\n0.640262 0.340579 0.211514 H\n0.840579 0.140262 0.711514 H\n0.711514 0.840579 0.140262 H\n0.140262 0.711514 0.840579 H\n0.788486 0.359738 0.659421 H\n0.659421 0.788486 0.359738 H\n0.359738 0.659421 0.788486 H\n0.159421 0.859738 0.288486 H\n0.288486 0.159421 0.859738 H\n0.859738 0.288486 0.159421 H\n0.272947 0.528875 0.267113 H\n0.267113 0.272947 0.528875 H\n0.528875 0.267113 0.272947 H\n0.767113 0.028875 0.772947 H\n0.772947 0.767113 0.028875 H\n0.028875 0.772947 0.767113 H\n0.727053 0.471125 0.732887 H\n0.732887 0.727053 0.471125 H\n0.471125 0.732887 0.727053 H\n0.232887 0.971125 0.227053 H\n0.227053 0.232887 0.971125 H\n0.971125 0.227053 0.232887 H\n0.202623 0.486187 0.404703 C\n0.404703 0.202623 0.486187 C\n0.486187 0.404703 0.202623 C\n0.904703 0.986187 0.702623 C\n0.702623 0.904703 0.986187 C\n0.986187 0.702623 0.904703 C\n0.797377 0.513813 0.595297 C\n0.595297 0.797377 0.513813 C\n0.513813 0.595297 0.797377 C\n0.095297 0.013813 0.297377 C\n0.297377 0.095297 0.013813 C\n0.013813 0.297377 0.095297 C\n0.880664 0.619336 0.250000 I\n0.250000 0.880664 0.619336 I\n0.619336 0.250000 0.880664 I\n0.750000 0.119336 0.380664 I\n0.380664 0.750000 0.119336 I\n0.119336 0.380664 0.750000 I\n0.145362 0.522369 0.489563 N\n0.489563 0.145362 0.522369 N\n0.522369 0.489563 0.145362 N\n0.989563 0.022369 0.645362 N\n0.645362 0.989563 0.022369 N\n0.022369 0.645362 0.989563 N\n0.854638 0.477631 0.510437 N\n0.510437 0.854638 0.477631 N\n0.477631 0.510437 0.854638 N\n0.010437 0.977631 0.354638 N\n0.354638 0.010437 0.977631 N\n0.977631 0.354638 0.010437 N\n0.234146 0.559514 0.334676 N\n0.334676 0.234146 0.559514 N\n0.559514 0.334676 0.234146 N\n0.834676 0.059514 0.734146 N\n0.734146 0.834676 0.059514 N\n0.059514 0.734146 0.834676 N\n0.765854 0.440486 0.665324 N\n0.665324 0.765854 0.440486 N\n0.440486 0.665324 0.765854 N\n0.165324 0.940486 0.265854 N\n0.265854 0.165324 0.940486 N\n0.940486 0.265854 0.165324 N\n0.225724 0.380529 0.390646 O\n0.390646 0.225724 0.380529 O\n0.380529 0.390646 0.225724 O\n0.890646 0.880529 0.725724 O\n0.725724 0.890646 0.880529 O\n0.880529 0.725724 0.890646 O\n0.774276 0.619471 0.609354 O\n0.609354 0.774276 0.619471 O\n0.619471 0.609354 0.774276 O\n0.109354 0.119471 0.274276 O\n0.274276 0.109354 0.119471 O\n0.119471 0.274276 0.109354 O\n",
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"updated_at": "2021-11-28T01:38:17.120000Z",
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{
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}