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{
"id": "mp-1202315",
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"structure_string": "Ti2 Si14 H84 C28 Cl4 O4\n1.0\n18.594539 0.000000 0.000000\n0.000000 9.773574 0.000000\n0.000000 2.032197 10.233890\nTi Si H C Cl O\n2 14 84 28 4 4\ndirect\n0.734761 0.347608 0.405960 Ti\n0.234761 0.652392 0.594040 Ti\n0.755761 0.252518 0.116835 Si\n0.255761 0.747482 0.883165 Si\n0.891838 0.177172 0.419732 Si\n0.391838 0.822828 0.580268 Si\n0.765864 0.466010 0.957666 Si\n0.265864 0.533990 0.042334 Si\n0.868188 0.139284 0.198861 Si\n0.368188 0.860716 0.801139 Si\n0.993390 0.327259 0.435344 Si\n0.493390 0.672741 0.564656 Si\n0.664345 0.099035 0.059496 Si\n0.164345 0.900965 0.940504 Si\n0.882294 0.970549 0.589101 Si\n0.382294 0.029451 0.410899 Si\n0.680395 0.659161 0.877516 H\n0.180395 0.340839 0.122484 H\n0.632360 0.502160 0.936677 H\n0.132360 0.497840 0.063323 H\n0.670361 0.598617 0.048846 H\n0.170361 0.401383 0.951154 H\n0.832350 0.363240 0.790661 H\n0.332350 0.636760 0.209339 H\n0.738145 0.370326 0.757804 H\n0.238145 0.629674 0.242196 H\n0.791036 0.524043 0.719219 H\n0.291036 0.475957 0.280781 H\n0.833235 0.687897 0.935423 H\n0.333235 0.312103 0.064577 H\n0.834414 0.598432 0.100663 H\n0.334414 0.401568 0.899337 H\n0.892761 0.544738 0.983683 H\n0.392761 0.455262 0.016317 H\n0.934686 0.186766 0.986659 H\n0.434686 0.813234 0.013341 H\n0.952301 0.321366 0.075824 H\n0.452301 0.678634 0.924176 H\n0.995699 0.156649 0.120068 H\n0.495699 0.843351 0.879932 H\n0.916462 0.896665 0.233324 H\n0.416462 0.103335 0.766676 H\n0.822189 0.892266 0.263115 H\n0.322189 0.107734 0.736885 H\n0.855553 0.926536 0.099965 H\n0.355553 0.073464 0.900035 H\n0.025604 0.568820 0.328152 H\n0.525604 0.431180 0.671848 H\n0.985843 0.478952 0.212689 H\n0.485843 0.521048 0.787311 H\n0.930799 0.544471 0.327274 H\n0.430799 0.455529 0.672726 H\n0.043256 0.447477 0.604738 H\n0.543257 0.552523 0.395262 H\n0.948634 0.425047 0.624986 H\n0.448634 0.574953 0.375014 H\n0.008005 0.281975 0.678957 H\n0.508005 0.718025 0.321043 H\n0.084835 0.136892 0.470032 H\n0.584835 0.863108 0.529968 H\n0.079728 0.217704 0.301846 H\n0.579728 0.782296 0.698154 H\n0.125657 0.302060 0.415053 H\n0.625657 0.697940 0.584947 H\n0.651446 0.953177 0.890534 H\n0.151446 0.046823 0.109466 H\n0.716207 0.086311 0.841217 H\n0.216207 0.913689 0.158783 H\n0.739356 0.934954 0.959332 H\n0.239356 0.065046 0.040668 H\n0.560937 0.261432 0.071233 H\n0.060937 0.738568 0.928767 H\n0.586933 0.264993 0.905808 H\n0.086933 0.735007 0.094192 H\n0.535954 0.122952 0.992005 H\n0.035954 0.877048 0.007995 H\n0.598448 0.894959 0.185607 H\n0.098448 0.105041 0.814393 H\n0.687794 0.900039 0.244627 H\n0.187794 0.099961 0.755373 H\n0.621550 0.015237 0.287509 H\n0.121550 0.984763 0.712491 H\n0.956237 0.050094 0.761782 H\n0.456237 0.949906 0.238218 H\n0.864474 0.100811 0.771637 H\n0.364474 0.899189 0.228363 H\n0.890964 0.925154 0.832098 H\n0.390964 0.074846 0.167902 H\n0.779587 0.814531 0.672148 H\n0.279587 0.185469 0.327852 H\n0.748242 0.983672 0.600561 H\n0.248242 0.016328 0.399439 H\n0.775390 0.864988 0.499531 H\n0.275390 0.135012 0.500469 H\n0.934195 0.785940 0.480371 H\n0.434195 0.214060 0.519629 H\n0.002843 0.865338 0.560050 H\n0.502843 0.134662 0.439950 H\n0.943321 0.742691 0.653086 H\n0.443321 0.257309 0.346914 H\n0.678584 0.564991 0.955402 C\n0.178584 0.435009 0.044598 C\n0.783538 0.426306 0.791055 C\n0.283538 0.573694 0.208945 C\n0.838930 0.584101 0.999230 C\n0.338930 0.415899 0.000770 C\n0.944982 0.208944 0.084618 C\n0.444982 0.791056 0.915382 C\n0.864657 0.945098 0.199547 C\n0.364657 0.054902 0.800453 C\n0.982648 0.495537 0.313480 C\n0.482648 0.504463 0.686520 C\n0.998413 0.373822 0.602458 C\n0.498413 0.626178 0.397542 C\n0.078793 0.236884 0.402168 C\n0.578793 0.763116 0.597832 C\n0.696472 0.010239 0.925118 C\n0.196472 0.989761 0.074882 C\n0.579315 0.197723 0.001777 C\n0.079315 0.802277 0.998223 C\n0.641158 0.964694 0.208924 C\n0.141158 0.035306 0.791076 C\n0.900261 0.017166 0.753912 C\n0.400261 0.982834 0.246088 C\n0.787380 0.902828 0.589617 C\n0.287380 0.097172 0.410383 C\n0.947025 0.828791 0.567432 C\n0.447025 0.171209 0.432568 C\n0.737856 0.580618 0.389085 Cl\n0.237856 0.419382 0.610915 Cl\n0.647284 0.260822 0.548479 Cl\n0.147284 0.739178 0.451521 Cl\n0.719183 0.308076 0.249479 O\n0.219183 0.691924 0.750521 O\n0.819417 0.272661 0.456543 O\n0.319417 0.727339 0.543457 O\n",
"nsites": 136,
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"elements": [
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"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 0.9961385600739311,
"density_atomic": 0.07312389940323359,
"volume": 1859.857052344038,
"volume_molar": 8.235530119628297,
"formula_full": "Ti2 Si14 H84 C28 Cl4 O4",
"formula_reduced": "TiSi7H42C14(ClO)2",
"formula_anonymous": "AB2C2D7E14F42",
"energy": -713.50807434,
"energy_per_atom": -5.2463828995588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -710.76007434,
"band_gap": 2.4531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002471,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.363000Z",
"spacegroup": 4
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 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0.925871 0.808962 O\n0.120446 0.574129 0.308962 O\n",
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"elements": [
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"H",
"C",
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"O"
],
"chemical_system": "C-Cl-H-O-Si-Ti",
"density": 1.2075493610957486,
"density_atomic": 0.07101474463716619,
"volume": 4111.822150342272,
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"id": "mp-1208461",
"created_at": "2022-09-04T14:40:19.875113Z",
"structure_string": "U1 Cr4 H48 C14 N30 O22\n1.0\n6.756452 -0.048546 -0.810246\n-0.576407 10.880351 -0.699678\n-0.064699 -0.014356 16.890638\nU Cr H C N O\n1 4 48 14 30 22\ndirect\n0.000000 0.500000 0.000000 U\n0.943066 0.216972 0.114302 Cr\n0.056934 0.783028 0.885698 Cr\n0.102365 0.647346 0.211544 Cr\n0.897635 0.352654 0.788456 Cr\n0.640232 0.498039 0.172000 H\n0.359768 0.501961 0.828000 H\n0.649606 0.054791 0.292189 H\n0.350394 0.945209 0.707811 H\n0.328834 0.933676 0.109948 H\n0.671166 0.066324 0.890052 H\n0.219582 0.473223 0.445919 H\n0.780418 0.526777 0.554081 H\n0.277389 0.218692 0.740600 H\n0.722611 0.781308 0.259400 H\n0.529480 0.035503 0.097499 H\n0.470520 0.964497 0.902501 H\n0.275221 0.377983 0.572544 H\n0.724779 0.622017 0.427456 H\n0.105832 0.055197 0.220390 H\n0.894168 0.944803 0.779610 H\n0.179534 0.449048 0.341707 H\n0.820466 0.550952 0.658293 H\n0.170723 0.038929 0.932294 H\n0.829277 0.961071 0.067706 H\n0.716236 0.014776 0.446237 H\n0.283764 0.985224 0.553763 H\n0.575644 0.666163 0.052813 H\n0.424356 0.333837 0.947187 H\n0.760783 0.153650 0.566914 H\n0.239217 0.846350 0.433086 H\n0.414248 0.454724 0.171372 H\n0.585752 0.545276 0.828628 H\n0.230764 0.691484 0.394780 H\n0.769236 0.308516 0.605220 H\n0.310018 0.133649 0.601880 H\n0.689982 0.866351 0.398120 H\n0.120814 0.248273 0.281149 H\n0.879186 0.751727 0.718851 H\n0.625614 0.379012 0.276095 H\n0.374386 0.620988 0.723905 H\n0.500282 0.187977 0.740459 H\n0.499718 0.812023 0.259541 H\n0.309802 0.421581 0.676059 H\n0.690198 0.578419 0.323941 H\n0.642976 0.172760 0.226802 H\n0.357024 0.827240 0.773198 H\n0.143615 0.925792 0.272706 H\n0.856385 0.074208 0.727294 H\n0.163514 0.193758 0.963657 H\n0.836486 0.806242 0.036343 H\n0.355258 0.718628 0.081444 H\n0.644742 0.281372 0.918556 H\n0.168810 0.089020 0.343220 C\n0.831190 0.910980 0.656780 C\n0.297631 0.563902 0.602689 C\n0.702369 0.436098 0.397311 C\n0.673801 0.227530 0.347729 C\n0.326199 0.772470 0.652271 C\n0.241178 0.124245 0.478729 C\n0.758822 0.875755 0.521271 C\n0.198396 0.291552 0.405048 C\n0.801604 0.708448 0.594952 C\n0.730083 0.280861 0.482378 C\n0.269917 0.719139 0.517622 C\n0.575006 0.853103 0.075807 C\n0.424994 0.146897 0.924193 C\n0.497433 0.737457 0.071735 N\n0.502567 0.262543 0.928265 N\n0.127679 0.018696 0.275078 N\n0.872321 0.981304 0.724922 N\n0.236128 0.248805 0.477321 N\n0.763872 0.751195 0.522679 N\n0.209444 0.041509 0.413541 N\n0.790556 0.958491 0.586459 N\n0.529605 0.052569 0.901938 N\n0.470395 0.947431 0.098062 N\n0.281148 0.078705 0.549641 N\n0.718852 0.921295 0.450359 N\n0.190125 0.411216 0.396268 N\n0.809875 0.588784 0.603732 N\n0.243361 0.754622 0.443001 N\n0.756639 0.245378 0.556999 N\n0.706129 0.190674 0.421621 N\n0.293871 0.809326 0.578379 N\n0.166018 0.213644 0.337249 N\n0.833982 0.786356 0.662751 N\n0.295200 0.445994 0.618543 N\n0.704800 0.554006 0.381457 N\n0.241057 0.124636 0.941540 N\n0.758943 0.875364 0.058460 N\n0.268820 0.596701 0.527640 N\n0.731180 0.403299 0.472360 N\n0.641971 0.146140 0.284012 N\n0.358029 0.853860 0.715988 N\n0.668957 0.349608 0.333658 N\n0.331043 0.650392 0.666342 N\n0.146449 0.568369 0.123824 O\n0.853551 0.431631 0.876176 O\n0.755230 0.528031 0.030858 O\n0.244770 0.471969 0.969142 O\n0.703671 0.183645 0.114865 O\n0.296329 0.816355 0.885135 O\n0.217364 0.584151 0.288700 O\n0.782636 0.415849 0.711300 O\n0.033145 0.295457 0.198961 O\n0.966855 0.704543 0.801040 O\n0.200143 0.789418 0.212126 O\n0.799857 0.210582 0.787874 O\n0.549339 0.442061 0.194992 O\n0.450661 0.557939 0.805008 O\n0.365444 0.164573 0.714108 O\n0.634556 0.835427 0.285892 O\n0.137236 0.351212 0.780489 O\n0.862764 0.648788 0.219511 O\n0.989377 0.301855 0.034995 O\n0.010623 0.698145 0.965005 O\n0.052136 0.085520 0.108182 O\n0.947864 0.914480 0.891818 O\n",
"nsites": 119,
"nelements": 6,
"elements": [
"U",
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O-U",
"density": 1.9204547171779776,
"density_atomic": 0.09592485277210744,
"volume": 1240.5544190170729,
"volume_molar": 6.277977589714987,
"formula_full": "U1 Cr4 H48 C14 N30 O22",
"formula_reduced": "UCr4H48C14(N15O11)2",
"formula_anonymous": "AB4C14D22E30F48",
"energy": -797.15042196,
"energy_per_atom": -6.698743041680673,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -763.21042196,
"band_gap": 2.3131,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.972000Z",
"spacegroup": 2
}
]
}