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{
"id": "mp-709069",
"created_at": "2022-09-04T14:41:37.299620Z",
"structure_string": "Ti8 P16 H36 C8 N4 O64\n1.0\n6.453162 0.000000 0.000000\n0.000000 10.913975 0.000000\n0.000000 5.784276 20.231174\nTi P H C N O\n8 16 36 8 4 64\ndirect\n0.537541 0.306737 0.300656 Ti\n0.962459 0.306737 0.800656 Ti\n0.462459 0.693263 0.699344 Ti\n0.037541 0.693263 0.199344 Ti\n0.039854 0.293521 0.106921 Ti\n0.460146 0.293521 0.606921 Ti\n0.960146 0.706479 0.893079 Ti\n0.539854 0.706479 0.393079 Ti\n0.684423 0.005125 0.327978 P\n0.815577 0.005125 0.827978 P\n0.315577 0.994875 0.672022 P\n0.184423 0.994875 0.172022 P\n0.037516 0.360183 0.256258 P\n0.462484 0.360183 0.756258 P\n0.962484 0.639817 0.743742 P\n0.537516 0.639817 0.243742 P\n0.546484 0.336013 0.134667 P\n0.953516 0.336013 0.634667 P\n0.453516 0.663987 0.865333 P\n0.046484 0.663987 0.365333 P\n0.074522 0.625061 0.053514 P\n0.425478 0.625061 0.553514 P\n0.925478 0.374939 0.946486 P\n0.574522 0.374939 0.446486 P\n0.748847 0.933003 0.241178 H\n0.751153 0.933003 0.741178 H\n0.251153 0.066997 0.758822 H\n0.248847 0.066997 0.258822 H\n0.704450 0.519238 0.128390 H\n0.795550 0.519238 0.628390 H\n0.295550 0.480762 0.871610 H\n0.204450 0.480762 0.371610 H\n0.412776 0.581946 0.067647 H\n0.087224 0.581946 0.567647 H\n0.587224 0.418054 0.932353 H\n0.912776 0.418054 0.432353 H\n0.967163 0.925074 0.426444 H\n0.532837 0.925074 0.926444 H\n0.032837 0.074926 0.573556 H\n0.467163 0.074926 0.073556 H\n0.093319 0.800905 0.481174 H\n0.406681 0.800905 0.981174 H\n0.906681 0.199095 0.518826 H\n0.593319 0.199095 0.018826 H\n0.310277 0.985902 0.434983 H\n0.189723 0.985902 0.934983 H\n0.689723 0.014098 0.565017 H\n0.810277 0.014098 0.065017 H\n0.291395 0.943602 0.523405 H\n0.208605 0.943602 0.023405 H\n0.708605 0.056398 0.476595 H\n0.791395 0.056398 0.976595 H\n0.958208 0.847920 0.576300 H\n0.541792 0.847920 0.076300 H\n0.041792 0.152080 0.423700 H\n0.458208 0.152080 0.923700 H\n0.757014 0.821081 0.523824 H\n0.742986 0.821081 0.023824 H\n0.242986 0.178919 0.476176 H\n0.257014 0.178919 0.976176 H\n0.207361 0.982030 0.476876 C\n0.292639 0.982030 0.976876 C\n0.792639 0.017970 0.523124 C\n0.707361 0.017970 0.023124 C\n0.880669 0.886423 0.528533 C\n0.619331 0.886423 0.028533 C\n0.119331 0.113577 0.471467 C\n0.380669 0.113577 0.971467 C\n0.035198 0.891962 0.474857 N\n0.464802 0.891962 0.974857 N\n0.964802 0.108038 0.525143 N\n0.535198 0.108038 0.025143 N\n0.229096 0.313133 0.300185 O\n0.270904 0.313133 0.800185 O\n0.770904 0.686867 0.699815 O\n0.729096 0.686867 0.199815 O\n0.525678 0.305319 0.393728 O\n0.974322 0.305319 0.893728 O\n0.474322 0.694681 0.606272 O\n0.025678 0.694681 0.106272 O\n0.840528 0.314509 0.297882 O\n0.659472 0.314509 0.797882 O\n0.159472 0.685491 0.702118 O\n0.340528 0.685491 0.202118 O\n0.530000 0.293062 0.209467 O\n0.970000 0.293062 0.709467 O\n0.470000 0.706938 0.790533 O\n0.030000 0.706938 0.290533 O\n0.536290 0.493408 0.270490 O\n0.963710 0.493408 0.770490 O\n0.463710 0.506592 0.729510 O\n0.036290 0.506592 0.229510 O\n0.543860 0.120704 0.327657 O\n0.956140 0.120704 0.827657 O\n0.456140 0.879296 0.672343 O\n0.043860 0.879296 0.172343 O\n0.042182 0.301149 0.196863 O\n0.457818 0.301149 0.696863 O\n0.957818 0.698851 0.803137 O\n0.542182 0.698851 0.303137 O\n0.349029 0.314175 0.099613 O\n0.150971 0.314175 0.599613 O\n0.650971 0.685825 0.900387 O\n0.849029 0.685825 0.400387 O\n0.034502 0.302741 0.010748 O\n0.465498 0.302741 0.510748 O\n0.965498 0.697259 0.989252 O\n0.534502 0.697259 0.489252 O\n0.734473 0.278402 0.108970 O\n0.765527 0.278402 0.608970 O\n0.265527 0.721598 0.891030 O\n0.234473 0.721598 0.391030 O\n0.065087 0.115933 0.129595 O\n0.434913 0.115933 0.629595 O\n0.934913 0.884067 0.870405 O\n0.565087 0.884067 0.370405 O\n0.011452 0.485159 0.078886 O\n0.488548 0.485159 0.578886 O\n0.988548 0.514841 0.921114 O\n0.511452 0.514841 0.421114 O\n0.674682 0.001352 0.253255 O\n0.825318 0.001352 0.753255 O\n0.325318 0.998648 0.746745 O\n0.174682 0.998648 0.246745 O\n0.896997 0.009259 0.356294 O\n0.603003 0.009259 0.856294 O\n0.103003 0.990741 0.643706 O\n0.396997 0.990741 0.143706 O\n0.574342 0.489650 0.113267 O\n0.925658 0.489650 0.613267 O\n0.425658 0.510350 0.886733 O\n0.074342 0.510350 0.386733 O\n0.313829 0.639453 0.036167 O\n0.186171 0.639453 0.536167 O\n0.686171 0.360547 0.963833 O\n0.813829 0.360547 0.463833 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
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"O"
],
"chemical_system": "C-H-N-O-P-Ti",
"density": 2.436692766411704,
"density_atomic": 0.09544700397261786,
"volume": 1424.874478396578,
"volume_molar": 6.309407848702774,
"formula_full": "Ti8 P16 H36 C8 N4 O64",
"formula_reduced": "Ti2P4H9C2NO16",
"formula_anonymous": "AB2C2D4E9F16",
"energy": -970.73718657,
"energy_per_atom": -7.137773430661764,
"energy_above_hull": null,
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"energy_uncorrected": -925.32518657,
"band_gap": 2.4609,
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"updated_at": "2021-11-28T01:35:28.395000Z",
"spacegroup": 14
},
{
"id": "mp-561074",
"created_at": "2022-09-04T14:41:47.089980Z",
"structure_string": "H56 Rh4 C24 N4 Cl4 O16\n1.0\n9.334513 0.000000 0.000000\n4.407610 10.334997 0.000000\n0.797046 0.098860 12.024620\nH Rh C N Cl O\n56 4 24 4 4 16\ndirect\n0.939908 0.192204 0.315130 H\n0.970981 0.723912 0.606732 H\n0.097322 0.469551 0.136728 H\n0.617151 0.185191 0.776209 H\n0.504155 0.952940 0.683305 H\n0.659708 0.982057 0.217364 H\n0.641768 0.886500 0.335367 H\n0.455953 0.675093 0.140342 H\n0.495845 0.047060 0.316695 H\n0.905315 0.512998 0.304593 H\n0.886849 0.343168 0.701351 H\n0.553014 0.307707 0.179079 H\n0.113151 0.656832 0.298649 H\n0.340292 0.017943 0.782636 H\n0.958037 0.358468 0.885545 H\n0.446986 0.692293 0.820921 H\n0.849217 0.683040 0.277253 H\n0.569529 0.389274 0.050731 H\n0.283355 0.262487 0.000696 H\n0.831391 0.984751 0.347813 H\n0.426316 0.108105 0.031388 H\n0.430471 0.610726 0.949269 H\n0.716645 0.737513 0.999304 H\n0.298533 0.066495 0.482229 H\n0.236057 0.936181 0.466639 H\n0.316285 0.614411 0.835127 H\n0.916676 0.615790 0.410256 H\n0.563406 0.099853 0.514166 H\n0.411733 0.264391 0.803636 H\n0.382849 0.814809 0.223791 H\n0.094685 0.487002 0.695407 H\n0.301583 0.201677 0.141713 H\n0.683715 0.385589 0.164873 H\n0.029019 0.276088 0.393268 H\n0.701467 0.933505 0.517771 H\n0.083324 0.384210 0.589744 H\n0.150783 0.316960 0.722747 H\n0.902678 0.530449 0.863272 H\n0.312131 0.866398 0.652478 H\n0.358232 0.113500 0.664633 H\n0.168609 0.015249 0.652187 H\n0.170397 0.493104 0.319090 H\n0.588267 0.735609 0.196364 H\n0.698417 0.798323 0.858287 H\n0.436594 0.900147 0.485834 H\n0.829603 0.506896 0.680910 H\n0.060092 0.807796 0.684870 H\n0.763943 0.063819 0.533361 H\n0.025679 0.844946 0.541974 H\n0.758892 0.461363 0.864860 H\n0.687869 0.133602 0.347522 H\n0.041963 0.641532 0.114455 H\n0.241108 0.538637 0.135140 H\n0.974321 0.155054 0.458026 H\n0.573684 0.891895 0.968612 H\n0.544047 0.324907 0.859658 H\n0.017095 0.955019 0.094007 Rh\n0.559999 0.562376 0.545688 Rh\n0.982905 0.044981 0.905993 Rh\n0.440001 0.437624 0.454312 Rh\n0.806407 0.885824 0.965447 C\n0.306688 0.176573 0.053863 C\n0.762975 0.208331 0.075541 C\n0.520209 0.280022 0.787802 C\n0.479791 0.719978 0.212198 C\n0.880673 0.445068 0.842593 C\n0.316932 0.967134 0.507631 C\n0.511547 0.360843 0.684153 C\n0.193593 0.114176 0.034553 C\n0.488453 0.639157 0.315847 C\n0.237025 0.791669 0.924459 C\n0.619936 0.984865 0.305120 C\n0.070503 0.401596 0.679376 C\n0.119327 0.554932 0.157407 C\n0.380064 0.015135 0.694880 C\n0.633351 0.329668 0.119221 C\n0.218273 0.668855 0.567975 C\n0.929497 0.598404 0.320624 C\n0.940855 0.233937 0.395928 C\n0.693312 0.823427 0.946137 C\n0.366649 0.670332 0.880779 C\n0.683068 0.032866 0.492369 C\n0.781727 0.331145 0.432025 C\n0.059145 0.766063 0.604072 C\n0.908539 0.424463 0.720720 N\n0.711797 0.037914 0.369645 N\n0.288203 0.962086 0.630355 N\n0.091461 0.575537 0.279280 N\n0.943828 0.134377 0.699284 Cl\n0.056172 0.865623 0.300716 Cl\n0.687131 0.698603 0.642165 Cl\n0.312869 0.301397 0.357835 Cl\n0.774495 0.427215 0.489639 O\n0.134816 0.132561 0.938787 O\n0.336809 0.690017 0.596320 O\n0.865184 0.867439 0.061213 O\n0.450820 0.334136 0.601004 O\n0.171299 0.880539 0.852882 O\n0.433985 0.550761 0.313523 O\n0.566015 0.449239 0.686477 O\n0.663191 0.309983 0.403680 O\n0.833199 0.953277 0.885494 O\n0.549180 0.665864 0.398996 O\n0.799616 0.204017 0.971099 O\n0.200384 0.795983 0.028901 O\n0.225505 0.572785 0.510361 O\n0.166801 0.046723 0.114506 O\n0.828701 0.119461 0.147118 O\n",
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"density_atomic": 0.0931001487671382,
"volume": 1160.0411108915548,
"volume_molar": 6.4684544973849185,
"formula_full": "H56 Rh4 C24 N4 Cl4 O16",
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"energy": -626.86909874,
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"spacegroup": 2
},
{
"id": "mp-554951",
"created_at": "2022-09-04T14:41:49.110223Z",
"structure_string": "Ga2 H40 C4 S4 N2 O28\n1.0\n10.629892 0.000000 0.000000\n0.000000 6.511581 0.000000\n0.000000 4.494745 11.625785\nGa H C S N O\n2 40 4 4 2 28\ndirect\n0.745322 0.507812 0.500901 Ga\n0.254678 0.507812 0.000901 Ga\n0.197753 0.757847 0.504959 H\n0.067390 0.499351 0.142379 H\n0.271855 0.080102 0.119445 H\n0.802247 0.757847 0.004959 H\n0.412672 0.187288 0.096231 H\n0.222278 0.329033 0.841168 H\n0.283420 0.685571 0.158360 H\n0.932610 0.499351 0.642379 H\n0.683584 0.179263 0.878348 H\n0.693734 0.097750 0.084374 H\n0.850408 0.136430 0.880341 H\n0.787732 0.359347 0.917033 H\n0.447440 0.743869 0.886747 H\n0.252562 0.708144 0.648642 H\n0.587328 0.187288 0.596231 H\n0.728145 0.080102 0.619445 H\n0.404126 0.518199 0.173114 H\n0.316416 0.179263 0.378348 H\n0.639278 0.800485 0.030088 H\n0.777722 0.329033 0.341168 H\n0.149592 0.136430 0.380341 H\n0.562556 0.515584 0.357618 H\n0.747438 0.708144 0.148642 H\n0.850039 0.044194 0.084238 H\n0.105698 0.504068 0.824556 H\n0.061113 0.267520 0.115530 H\n0.894302 0.504068 0.324556 H\n0.231072 0.933880 0.884438 H\n0.595874 0.518199 0.673114 H\n0.552560 0.743869 0.386747 H\n0.768928 0.933880 0.384438 H\n0.149961 0.044194 0.584238 H\n0.360722 0.800485 0.530088 H\n0.306266 0.097750 0.584374 H\n0.212268 0.359347 0.417033 H\n0.906772 0.817109 0.404940 H\n0.437444 0.515584 0.857618 H\n0.938887 0.267520 0.615530 H\n0.093228 0.817109 0.904940 H\n0.716580 0.685571 0.658360 H\n0.736062 0.809559 0.057571 C\n0.263938 0.809559 0.557571 C\n0.772111 0.190735 0.920510 C\n0.227889 0.190735 0.420510 C\n0.064502 0.834027 0.234713 S\n0.571547 0.175710 0.263646 S\n0.428453 0.175710 0.763646 S\n0.935498 0.834027 0.734713 S\n0.235506 0.042037 0.543271 N\n0.764494 0.042037 0.043271 N\n0.181645 0.806039 0.937571 O\n0.000604 0.028243 0.147394 O\n0.176252 0.425251 0.876021 O\n0.797630 0.846900 0.708600 O\n0.323133 0.204618 0.066473 O\n0.823748 0.425251 0.376021 O\n0.988592 0.625196 0.728034 O\n0.555061 0.164790 0.146473 O\n0.676867 0.204618 0.566473 O\n0.478280 0.391541 0.762814 O\n0.044003 0.835810 0.352008 O\n0.202370 0.846900 0.208600 O\n0.818355 0.806039 0.437571 O\n0.495269 0.991015 0.851201 O\n0.710121 0.162510 0.289909 O\n0.289879 0.162510 0.789909 O\n0.415765 0.586196 0.914378 O\n0.999396 0.028243 0.647394 O\n0.521720 0.391541 0.262814 O\n0.096939 0.421818 0.090594 O\n0.955997 0.835810 0.852008 O\n0.664390 0.602859 0.620269 O\n0.504731 0.991015 0.351201 O\n0.335610 0.602859 0.120269 O\n0.903061 0.421818 0.590594 O\n0.444939 0.164790 0.646473 O\n0.584235 0.586196 0.414378 O\n0.011408 0.625196 0.228034 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "C-Ga-H-N-O-S",
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"volume": 804.7066429699862,
"volume_molar": 6.057570843090402,
"formula_full": "Ga2 H40 C4 S4 N2 O28",
"formula_reduced": "GaH20C2S2NO14",
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"energy": -448.06300682000006,
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"spacegroup": 7
},
{
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