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{
"id": "mp-1202468",
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C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
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"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
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"energy": -1442.67608779,
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"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
"structure_string": "Sr25 Ti39 O103\n1.0\n-5.640651 0.024784 0.000000\n0.000000 0.000000 -19.603594\n0.133172 -30.066019 0.000000\nSr Ti O\n25 39 103\ndirect\n0.505055 -0.000000 0.189972 Sr\n0.494945 -0.000000 0.810028 Sr\n0.509582 0.795364 0.188742 Sr\n0.509582 0.204636 0.188742 Sr\n0.490418 0.204636 0.811258 Sr\n0.490418 0.795364 0.811258 Sr\n0.493309 0.597380 0.194328 Sr\n0.493309 0.402620 0.194328 Sr\n0.506691 0.402620 0.805672 Sr\n0.506691 0.597380 0.805672 Sr\n0.000915 -0.000000 0.094460 Sr\n0.999085 -0.000000 0.905540 Sr\n0.002281 0.803389 0.091830 Sr\n0.002281 0.196611 0.091830 Sr\n0.997719 0.196611 0.908170 Sr\n0.997719 0.803389 0.908170 Sr\n-0.000137 0.600908 0.089223 Sr\n-0.000137 0.399092 0.089223 Sr\n0.000137 0.399092 0.910777 Sr\n0.000137 0.600908 0.910777 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.802603 -0.000000 Sr\n0.500000 0.197397 -0.000000 Sr\n0.500000 0.600698 -0.000000 Sr\n0.500000 0.399302 -0.000000 Sr\n0.345945 0.912406 0.288736 Ti\n0.345945 0.087594 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"elements": [
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"chemical_system": "O-Sr-Ti",
"density": 2.849649615977124,
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"volume": 3324.546445727867,
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"formula_full": "Sr25 Ti39 O103",
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"energy": -1443.98467756,
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"updated_at": "2021-11-28T01:37:28.173000Z",
"spacegroup": 10
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{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 0.923354 0.543592 H\n0.578486 0.076646 0.456408 H\n0.392194 0.927151 0.409851 H\n0.607806 0.072849 0.590149 H\n0.286950 0.010978 0.416804 H\n0.713050 0.989022 0.583196 H\n0.075747 0.422399 0.541978 H\n0.924253 0.577601 0.458022 H\n0.173894 0.516248 0.530098 H\n0.826106 0.483752 0.469902 H\n0.235449 0.493663 0.410896 H\n0.764551 0.506337 0.589104 H\n0.117092 0.425563 0.414578 H\n0.882908 0.574437 0.585422 H\n0.556613 0.602453 0.091706 H\n0.443387 0.397547 0.908294 H\n0.491742 0.720080 0.091039 H\n0.508258 0.279920 0.908961 H\n0.475084 0.696209 0.968738 H\n0.524916 0.303791 0.031262 H\n0.564717 0.596846 0.963656 H\n0.435283 0.403154 0.036344 H\n0.992614 0.781798 0.064220 H\n0.007386 0.218202 0.935780 H\n0.091965 0.869387 0.074712 H\n0.908035 0.130613 0.925288 H\n0.053903 0.917604 0.940897 H\n0.946097 0.082396 0.059103 H\n0.971837 0.810199 0.945261 H\n0.028163 0.189801 0.054739 H\n0.388193 0.956155 0.275651 H\n0.611807 0.043845 0.724349 H\n0.269556 0.949002 0.241316 H\n0.730444 0.050998 0.758684 H\n0.292117 0.047486 0.284224 H\n0.707883 0.952514 0.715776 H\n0.361823 0.737940 0.339625 H\n0.638177 0.262060 0.660375 H\n0.247898 0.703401 0.380418 H\n0.752102 0.296599 0.619582 H\n0.245181 0.726339 0.303864 H\n0.754819 0.273661 0.696136 H\n0.088800 0.986485 0.351311 H\n0.911200 0.013515 0.648689 H\n0.071499 0.881763 0.311980 H\n0.928501 0.118237 0.688020 H\n0.071696 0.864743 0.388991 H\n0.928304 0.135257 0.611009 H\n0.241993 0.734918 0.632477 H\n0.758007 0.265082 0.367523 H\n0.374743 0.740207 0.646401 H\n0.625257 0.259793 0.353599 H\n0.282366 0.760412 0.701271 H\n0.717634 0.239588 0.298729 H\n0.171162 0.049075 0.630336 H\n0.828838 0.950925 0.369664 H\n0.113044 0.932427 0.621512 H\n0.886956 0.067573 0.378488 H\n0.151869 0.957048 0.691111 H\n0.848131 0.042952 0.308889 H\n0.405574 0.056572 0.657752 H\n0.594426 0.943428 0.342248 H\n0.382230 0.964455 0.718293 H\n0.617770 0.035545 0.281707 H\n0.476775 0.942967 0.664654 H\n0.523225 0.057033 0.335346 H\n0.318344 0.553608 0.625004 H\n0.681656 0.446392 0.374996 H\n0.330029 0.465140 0.687552 H\n0.669971 0.534860 0.312448 H\n0.374269 0.434715 0.618616 H\n0.625731 0.565285 0.381384 H\n0.006483 0.454474 0.662485 H\n0.993517 0.545526 0.337515 H\n0.095816 0.480360 0.714737 H\n0.904184 0.519640 0.285263 H\n0.080737 0.566889 0.651665 H\n0.919263 0.433111 0.348335 H\n0.106876 0.247392 0.651819 H\n0.893124 0.752608 0.348181 H\n0.239182 0.239893 0.632549 H\n0.760818 0.760107 0.367451 H\n0.200730 0.269860 0.702136 H\n0.799270 0.730140 0.297864 H\n0.175704 0.493317 0.276450 H\n0.824296 0.506683 0.723550 H\n0.306545 0.514605 0.289814 H\n0.693455 0.485395 0.710186 H\n0.272209 0.424828 0.243037 H\n0.727791 0.575172 0.756963 H\n0.070447 0.293087 0.324125 H\n0.929553 0.706913 0.675875 H\n0.168527 0.224092 0.292420 H\n0.831473 0.775908 0.707580 H\n0.135915 0.198137 0.367603 H\n0.864085 0.801863 0.632397 H\n0.371618 0.234824 0.392054 H\n0.628382 0.765176 0.607946 H\n0.397853 0.265098 0.316690 H\n0.602147 0.734902 0.683310 H\n0.428908 0.352025 0.365834 H\n0.571092 0.647975 0.634166 H\n0.720239 0.537162 0.176882 H\n0.279761 0.462838 0.823118 H\n0.799102 0.629893 0.136959 H\n0.200898 0.370107 0.863041 H\n0.783383 0.628152 0.213195 H\n0.216617 0.371848 0.786805 H\n0.509744 0.595089 0.229618 H\n0.490256 0.404911 0.770382 H\n0.567403 0.687540 0.267057 H\n0.432597 0.312460 0.732943 H\n0.466893 0.721566 0.219436 H\n0.533107 0.278434 0.780564 H\n0.729011 0.859372 0.125096 H\n0.270989 0.140628 0.874904 H\n0.614172 0.890451 0.161343 H\n0.385828 0.109549 0.838657 H\n0.720291 0.844537 0.201980 H\n0.279709 0.155463 0.798020 H\n0.741202 0.745478 0.814289 H\n0.258798 0.254522 0.185711 H\n0.768809 0.763951 0.886365 H\n0.231191 0.236049 0.113635 H\n0.751771 0.640172 0.867713 H\n0.248229 0.359828 0.132287 H\n0.525450 0.663373 0.785594 H\n0.474550 0.336627 0.214406 H\n0.542436 0.561712 0.840475 H\n0.457564 0.438288 0.159525 H\n0.431245 0.637458 0.842246 H\n0.568755 0.362542 0.157754 H\n0.555841 0.886069 0.813776 H\n0.444159 0.113931 0.186224 H\n0.454773 0.863675 0.866894 H\n0.545227 0.136325 0.133106 H\n0.574617 0.908454 0.886542 H\n0.425383 0.091546 0.113458 H\n0.968157 0.754929 0.201828 H\n0.031843 0.245071 0.798172 H\n0.072554 0.708497 0.243272 H\n0.927446 0.291503 0.756728 H\n0.074682 0.834686 0.209618 H\n0.925318 0.165314 0.790382 H\n0.102294 0.534682 0.106968 H\n0.897706 0.465318 0.893032 H\n0.089568 0.533366 0.183517 H\n0.910432 0.466634 0.816483 H\n0.986914 0.573927 0.138812 H\n0.013086 0.426073 0.861188 H\n0.301073 0.691358 0.109656 H\n0.698927 0.308642 0.890344 H\n0.278942 0.801269 0.144026 H\n0.721058 0.198731 0.855974 H\n0.283060 0.681792 0.186058 H\n0.716940 0.318208 0.813942 H\n0.006383 0.997536 0.818242 H\n0.993617 0.002464 0.181758 H\n0.004048 0.916474 0.763002 H\n0.995952 0.083526 0.236998 H\n0.911384 0.901935 0.820863 H\n0.088616 0.098065 0.179137 H\n0.233901 0.940749 0.843416 H\n0.766099 0.059251 0.156584 H\n0.268531 0.812386 0.858436 H\n0.731469 0.187614 0.141564 H\n0.233521 0.860374 0.787748 H\n0.766479 0.139626 0.212252 H\n0.973110 0.676539 0.844174 H\n0.026890 0.323461 0.155826 H\n0.069570 0.692823 0.788286 H\n0.930430 0.307177 0.211714 H\n0.101012 0.642577 0.859600 H\n0.898988 0.357423 0.140400 H\n0.079286 0.892568 0.505591 Pd\n0.920714 0.107432 0.494409 Pd\n0.421419 0.391244 0.507386 Pd\n0.578581 0.608756 0.492614 Pd\n0.608894 0.922211 0.003245 Pd\n0.391106 0.077789 0.996755 Pd\n0.107920 0.579032 0.988666 Pd\n0.892080 0.420968 0.011334 Pd\n0.339870 0.939484 0.550587 C\n0.660130 0.060516 0.449413 C\n0.308384 0.932930 0.412436 C\n0.691616 0.067070 0.587564 C\n0.156647 0.438769 0.548821 C\n0.843353 0.561231 0.451179 C\n0.200848 0.418707 0.412292 C\n0.799152 0.581293 0.587708 C\n0.566438 0.683413 0.094534 C\n0.433562 0.316587 0.905466 C\n0.553719 0.678706 0.955625 C\n0.446281 0.321294 0.044375 C\n0.074389 0.789741 0.071522 C\n0.925611 0.210259 0.928478 C\n0.048617 0.838747 0.931967 C\n0.951383 0.161253 0.068033 C\n0.305543 0.967377 0.280898 C\n0.694457 0.032623 0.719102 C\n0.279241 0.751461 0.342394 C\n0.720759 0.248539 0.657606 C\n0.107270 0.906791 0.349984 C\n0.892730 0.093209 0.650016 C\n0.300231 0.774404 0.654459 C\n0.699769 0.225596 0.345541 C\n0.172586 0.968064 0.644596 C\n0.827414 0.031936 0.355404 C\n0.400955 0.975407 0.671505 C\n0.599045 0.024593 0.328495 C\n0.313684 0.473432 0.641196 C\n0.686316 0.526568 0.358804 C\n0.082325 0.486628 0.668039 C\n0.917675 0.513372 0.331961 C\n0.182225 0.281453 0.656066 C\n0.817775 0.718547 0.343934 C\n0.250072 0.456722 0.283109 C\n0.749928 0.543278 0.716891 C\n0.145580 0.258410 0.331603 C\n0.854420 0.741590 0.668397 C\n0.371975 0.296332 0.356381 C\n0.628025 0.703668 0.643619 C\n0.743660 0.616515 0.173578 C\n0.256340 0.383485 0.826422 C\n0.534735 0.674013 0.225660 C\n0.465265 0.325987 0.774340 C\n0.677640 0.836806 0.162734 C\n0.322360 0.163194 0.837266 C\n0.724172 0.717794 0.860000 C\n0.275828 0.282206 0.140000 C\n0.513780 0.638929 0.832164 C\n0.486220 0.361071 0.167836 C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Si",
"Te",
"H",
"Pd",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Pd-Si-Te",
"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
"energy_per_atom": -5.015392578159722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.60906251,
"band_gap": 1.7525,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001547,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-704325",
"created_at": "2022-09-04T14:45:15.512507Z",
"structure_string": "Gd16 Mo28 O108\n1.0\n7.452458 11.644833 0.000000\n-7.452458 11.644833 0.000000\n0.000000 3.768084 14.066298\nGd Mo O\n16 28 108\ndirect\n0.184598 0.570970 0.436704 Gd\n0.551828 0.670269 0.854591 Gd\n0.075660 0.685227 0.934698 Gd\n0.827735 0.943471 0.644551 Gd\n0.172265 0.056529 0.355449 Gd\n0.924340 0.314773 0.065302 Gd\n0.448172 0.329731 0.145409 Gd\n0.056529 0.172265 0.855449 Gd\n0.670269 0.551828 0.354591 Gd\n0.429030 0.815402 0.063296 Gd\n0.943471 0.827735 0.144551 Gd\n0.815402 0.429030 0.563296 Gd\n0.314773 0.924340 0.565302 Gd\n0.570970 0.184598 0.936704 Gd\n0.329731 0.448172 0.645409 Gd\n0.685227 0.075660 0.434698 Gd\n0.831996 0.638063 0.701665 Mo\n0.110163 0.350105 0.613064 Mo\n0.743842 0.132128 0.145830 Mo\n0.056860 0.454305 0.834325 Mo\n0.757002 0.365564 0.855206 Mo\n0.981069 0.880914 0.398711 Mo\n0.350105 0.110163 0.113064 Mo\n0.484525 0.375465 0.399957 Mo\n0.867872 0.256158 0.354170 Mo\n0.361937 0.168004 0.798335 Mo\n0.454305 0.056860 0.334325 Mo\n0.256158 0.867872 0.854170 Mo\n0.168004 0.361937 0.298335 Mo\n0.132128 0.743842 0.645830 Mo\n0.242998 0.634436 0.144794 Mo\n0.634436 0.242998 0.644794 Mo\n0.018931 0.119086 0.601289 Mo\n0.889837 0.649895 0.386936 Mo\n0.545695 0.943140 0.665675 Mo\n0.880914 0.981069 0.898711 Mo\n0.515475 0.624535 0.600043 Mo\n0.375465 0.484525 0.899957 Mo\n0.119086 0.018931 0.101289 Mo\n0.638063 0.831996 0.201665 Mo\n0.365564 0.757002 0.355206 Mo\n0.624535 0.515475 0.100043 Mo\n0.943140 0.545695 0.165675 Mo\n0.649895 0.889837 0.886936 Mo\n0.394773 0.446505 0.786016 O\n0.281367 0.685169 0.372240 O\n0.342731 0.266905 0.696139 O\n0.190047 0.437064 0.785243 O\n0.402312 0.208744 0.885266 O\n0.856457 0.957023 0.475961 O\n0.412353 0.575994 0.612387 O\n0.901662 0.298733 0.230821 O\n0.957023 0.856457 0.975961 O\n0.922109 0.680407 0.256215 O\n0.809953 0.562936 0.214757 O\n0.098338 0.701267 0.769179 O\n0.561741 0.815131 0.918653 O\n0.181262 0.228733 0.568777 O\n0.439750 0.987015 0.597433 O\n0.013623 0.580239 0.434124 O\n0.587647 0.424006 0.387613 O\n0.314831 0.718633 0.127760 O\n0.393688 0.806945 0.233012 O\n0.363829 0.455922 0.474894 O\n0.489146 0.665010 0.397251 O\n0.945905 0.255568 0.558675 O\n0.562936 0.809953 0.714757 O\n0.560250 0.012985 0.402567 O\n0.193055 0.606312 0.266988 O\n0.195796 0.623656 0.586229 O\n0.058909 0.115043 0.711435 O\n0.161400 0.988399 0.897650 O\n0.776879 0.190945 0.372046 O\n0.184869 0.438259 0.581347 O\n0.655326 0.955602 0.577041 O\n0.115043 0.058909 0.211435 O\n0.446505 0.394773 0.286016 O\n0.012985 0.560250 0.902567 O\n0.700921 0.124966 0.581635 O\n0.665010 0.489146 0.897251 O\n0.208744 0.402312 0.385266 O\n0.818738 0.771267 0.431223 O\n0.941091 0.884957 0.288565 O\n0.809055 0.223121 0.127954 O\n0.575994 0.412353 0.112387 O\n0.680407 0.922109 0.756215 O\n0.463536 0.767254 0.559677 O\n0.744432 0.054095 0.941325 O\n0.038455 0.469439 0.260970 O\n0.510854 0.334990 0.602749 O\n0.149535 0.240357 0.343585 O\n0.553495 0.605227 0.713984 O\n0.298733 0.901662 0.730821 O\n0.884957 0.941091 0.788565 O\n0.701267 0.098338 0.269179 O\n0.942639 0.074644 0.879026 O\n0.042977 0.143543 0.024039 O\n0.011601 0.838600 0.602350 O\n0.606312 0.193055 0.766988 O\n0.636171 0.544078 0.525106 O\n0.124966 0.700921 0.081635 O\n0.987015 0.439750 0.097433 O\n0.419761 0.986377 0.065876 O\n0.875034 0.299079 0.918365 O\n0.469439 0.038455 0.760970 O\n0.334990 0.510854 0.102749 O\n0.054095 0.744432 0.441325 O\n0.791256 0.597688 0.614734 O\n0.806945 0.393688 0.733012 O\n0.850465 0.759643 0.656415 O\n0.266905 0.342731 0.196139 O\n0.925356 0.057361 0.620974 O\n0.376344 0.804204 0.913771 O\n0.437064 0.190047 0.285243 O\n0.077891 0.319593 0.743785 O\n0.961545 0.530561 0.739030 O\n0.438259 0.184869 0.081347 O\n0.057361 0.925356 0.120974 O\n0.530561 0.961545 0.239030 O\n0.733095 0.657269 0.803861 O\n0.344674 0.044398 0.422959 O\n0.718633 0.314831 0.627760 O\n0.804204 0.376344 0.413771 O\n0.240357 0.149535 0.843585 O\n0.536464 0.232746 0.440323 O\n0.657269 0.733095 0.303861 O\n0.544078 0.636171 0.025106 O\n0.228733 0.181262 0.068777 O\n0.838600 0.011601 0.102350 O\n0.232746 0.536464 0.940323 O\n0.759643 0.850465 0.156415 O\n0.455922 0.363829 0.974894 O\n0.255568 0.945905 0.058675 O\n0.605227 0.553495 0.213984 O\n0.143543 0.042977 0.524039 O\n0.771267 0.818738 0.931223 O\n0.580239 0.013623 0.934124 O\n0.815131 0.561741 0.418653 O\n0.623656 0.195796 0.086229 O\n0.223121 0.809055 0.627954 O\n0.986377 0.419761 0.565876 O\n0.988399 0.161400 0.397650 O\n0.074644 0.942639 0.379026 O\n0.319593 0.077891 0.243785 O\n0.299079 0.875034 0.418365 O\n0.685169 0.281367 0.872240 O\n0.767254 0.463536 0.059677 O\n0.955602 0.655326 0.077041 O\n0.424006 0.587647 0.887613 O\n0.044398 0.344674 0.922959 O\n0.597688 0.791256 0.114734 O\n0.190945 0.776879 0.872046 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O",
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"elements": [
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"updated_at": "2021-11-28T01:38:20.283000Z",
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},
{
"id": "mp-1205282",
"created_at": "2022-09-04T14:45:41.509471Z",
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},
{
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N\n0.144666 0.375569 0.943754 N\n0.292762 0.399198 0.047806 N\n0.707238 0.600802 0.952194 N\n0.851391 0.244955 0.452194 N\n0.148609 0.755045 0.547806 N\n0.134548 0.799976 0.345268 N\n0.865452 0.200024 0.654732 N\n0.954709 0.789280 0.154732 N\n0.045291 0.210720 0.845268 N\n0.920676 0.841605 0.438407 N\n0.079324 0.158395 0.561593 N\n0.903198 0.482269 0.061593 N\n0.096802 0.517731 0.938407 N\n0.647754 0.901553 0.044935 N\n0.352246 0.098447 0.955065 N\n0.356618 0.602819 0.455065 N\n0.643382 0.397181 0.544935 N\n0.626295 0.157650 0.061831 N\n0.373705 0.842350 0.938168 N\n0.595819 0.564464 0.438169 N\n0.404181 0.435536 0.561832 N\n0.588343 0.437206 0.069077 N\n0.411657 0.562794 0.930923 N\n0.868129 0.519267 0.430923 N\n0.131871 0.480733 0.569077 N\n0.369789 0.207912 0.159598 N\n0.630211 0.792088 0.840402 N\n0.548314 0.210191 0.340402 N\n0.451686 0.789809 0.659598 N\n0.200372 0.005058 0.153745 Cl\n0.799628 0.994942 0.846255 Cl\n0.351313 0.046627 0.346255 Cl\n0.648687 0.953373 0.653745 Cl\n0.816916 0.874358 0.321967 Cl\n0.183084 0.125642 0.678033 Cl\n0.052391 0.494949 0.178033 Cl\n0.947609 0.505051 0.821967 Cl\n0.892025 0.213646 0.334566 Cl\n0.107975 0.786354 0.665434 Cl\n0.379080 0.557459 0.165434 Cl\n0.620920 0.442541 0.834566 Cl\n0.593394 0.997900 0.339923 Cl\n0.406606 0.002100 0.660077 Cl\n0.157976 0.253471 0.160077 Cl\n0.842024 0.746529 0.839923 Cl\n0.572562 0.122206 0.176831 Cl\n0.427438 0.877794 0.823169 Cl\n0.445375 0.395730 0.323169 Cl\n0.554625 0.604270 0.676831 Cl\n0.124835 0.132280 0.335517 Cl\n0.875165 0.867720 0.664483 Cl\n0.296764 0.789318 0.164483 Cl\n0.703236 0.210682 0.835517 Cl\n0.697339 0.600864 0.187788 Cl\n0.302661 0.399136 0.812212 Cl\n0.913076 0.509550 0.312212 Cl\n0.086924 0.490450 0.687788 Cl\n0.598205 0.859719 0.160154 Cl\n0.401795 0.140281 0.839846 Cl\n0.199565 0.438051 0.339846 Cl\n0.800435 0.561949 0.660154 Cl\n0.907319 0.948047 0.153078 Cl\n0.092681 0.051953 0.846922 Cl\n0.294970 0.754241 0.346922 Cl\n0.705030 0.245759 0.653078 Cl\n",
"nsites": 192,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.7893662582862995,
"density_atomic": 0.06236227632467166,
"volume": 3078.784343926222,
"volume_molar": 9.656704525420812,
"formula_full": "C72 N84 Cl36",
"formula_reduced": "C6N7Cl3",
"formula_anonymous": "A3B6C7",
"energy": -1464.1537332500002,
"energy_per_atom": -7.625800694010418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1411.72573325,
"band_gap": 2.7037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.197000Z",
"spacegroup": 15
},
{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 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"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"Se",
"N",
"O"
],
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O\n0.217670 0.583061 0.898650 O\n0.416939 0.634609 0.898650 O\n0.321712 0.106344 0.836522 O\n0.893656 0.215369 0.836522 O\n0.784631 0.678288 0.836522 O\n0.432298 0.119267 0.093713 O\n0.880733 0.313031 0.093713 O\n0.686969 0.567702 0.093713 O\n0.455377 0.035759 0.842071 O\n0.964241 0.419618 0.842071 O\n0.580382 0.544623 0.842071 O\n0.368213 0.918609 0.074547 O\n0.081391 0.449604 0.074547 O\n0.550396 0.631787 0.074547 O\n0.252591 0.897621 0.843326 O\n0.102379 0.354970 0.843326 O\n0.645030 0.747409 0.843326 O\n0.225679 0.982736 0.078760 O\n0.017264 0.242943 0.078760 O\n0.757057 0.774321 0.078760 O\n0.573069 0.013309 0.088152 O\n0.986691 0.559760 0.088152 O\n0.440240 0.426931 0.088152 O\n0.694417 0.112785 0.854385 O\n0.887215 0.581633 0.854385 O\n0.418367 0.305583 0.854385 O\n0.775467 0.070757 0.084568 O\n0.929243 0.704710 0.084568 O\n0.295290 0.224533 0.084568 O\n0.753586 0.969917 0.831376 O\n0.030083 0.783668 0.831376 O\n0.216332 0.246414 0.831376 O\n0.630346 0.867011 0.071419 O\n0.132989 0.763335 0.071419 O\n0.236665 0.369654 0.071419 O\n0.552347 0.903644 0.834148 O\n0.096356 0.648703 0.834148 O\n0.351297 0.447653 0.834148 O\n0.065578 0.115857 0.371899 O\n0.884143 0.949721 0.371899 O\n0.050279 0.934422 0.371899 O\n0.114424 0.037045 0.610394 O\n0.962955 0.077379 0.610394 O\n0.922621 0.885576 0.610394 O\n0.550593 0.268576 0.546132 O\n0.731424 0.282018 0.546132 O\n0.717982 0.449407 0.546132 O\n0.625343 0.217844 0.308426 O\n0.782156 0.407499 0.308426 O\n0.592501 0.374657 0.308426 O\n0.259339 0.551374 0.619738 O\n0.448626 0.707966 0.619738 O\n0.292034 0.740661 0.619738 O\n0.396341 0.782403 0.380817 O\n0.217597 0.613938 0.380817 O\n0.386062 0.603659 0.380817 O\n0.258579 0.039372 0.344465 O\n0.960628 0.219207 0.344465 O\n0.780793 0.741421 0.344465 O\n0.372588 0.113833 0.572970 O\n0.886167 0.258755 0.572970 O\n0.741245 0.627412 0.572970 O\n0.447364 0.059850 0.350758 O\n0.940150 0.387515 0.350758 O\n0.612485 0.552636 0.350758 O\n0.400353 0.953256 0.588703 O\n0.046744 0.447098 0.588703 O\n0.552902 0.599647 0.588703 O\n0.283981 0.876124 0.352007 O\n0.123876 0.407856 0.352007 O\n0.592144 0.716019 0.352007 O\n0.212362 0.926305 0.584508 O\n0.073695 0.286057 0.584508 O\n0.713943 0.787638 0.584508 O\n0.625541 0.075783 0.582052 O\n0.924217 0.549758 0.582052 O\n0.450242 0.374459 0.582052 O\n0.736727 0.116029 0.336834 O\n0.883971 0.620698 0.336834 O\n0.379302 0.263273 0.336834 O\n0.787241 0.056611 0.572996 O\n0.943389 0.730630 0.572996 O\n0.269370 0.212759 0.572996 O\n0.704902 0.926272 0.342670 O\n0.073728 0.778630 0.342670 O\n0.221370 0.295098 0.342670 O\n0.605397 0.887375 0.581671 O\n0.112625 0.718021 0.581671 O\n0.281979 0.394603 0.581671 O\n0.548239 0.959013 0.353069 O\n0.040987 0.589225 0.353069 O\n0.410775 0.451761 0.353069 O\n0.342353 0.015440 0.962202 Mg\n0.984560 0.326912 0.962202 Mg\n0.673088 0.657647 0.962202 Mg\n0.661546 0.988224 0.961635 Mg\n0.011776 0.673322 0.961635 Mg\n0.326678 0.338454 0.961635 Mg\n0.000000 0.000000 0.002331 Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
"energy_per_atom": -5.44840017174074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
}
]
}