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{
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{
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H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 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C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
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"elements": [
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"density": 1.1568842797511147,
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"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
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"updated_at": "2021-11-28T01:34:26.819000Z",
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},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
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0.288736 Ti\n0.654055 0.087594 0.711264 Ti\n0.654055 0.912406 0.711264 Ti\n0.846912 0.844201 0.295066 Ti\n0.846912 0.155799 0.295066 Ti\n0.153088 0.155799 0.704934 Ti\n0.153088 0.844201 0.704934 Ti\n0.976579 0.676816 0.272133 Ti\n0.976579 0.323184 0.272133 Ti\n0.023421 0.323184 0.727867 Ti\n0.023421 0.676816 0.727867 Ti\n0.983086 0.500000 0.271406 Ti\n0.016914 0.500000 0.728594 Ti\n0.004787 0.898121 0.187189 Ti\n0.004787 0.101879 0.187189 Ti\n0.995213 0.101879 0.812811 Ti\n0.995213 0.898121 0.812811 Ti\n0.015784 0.698621 0.178861 Ti\n0.015784 0.301379 0.178861 Ti\n0.984216 0.301379 0.821139 Ti\n0.984216 0.698621 0.821139 Ti\n0.011366 0.500000 0.177020 Ti\n0.988634 0.500000 0.822979 Ti\n0.499536 0.900399 0.094312 Ti\n0.499536 0.099601 0.094312 Ti\n0.500463 0.099601 0.905688 Ti\n0.500463 0.900399 0.905688 Ti\n0.503568 0.699008 0.092020 Ti\n0.503568 0.300992 0.092020 Ti\n0.496432 0.300992 0.907980 Ti\n0.496432 0.699008 0.907980 Ti\n0.504221 0.500000 0.091523 Ti\n0.495779 0.500000 0.908477 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"updated_at": "2021-11-28T01:37:28.173000Z",
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},
{
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"updated_at": "2021-11-28T01:38:07.081000Z",
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{
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"spacegroup": 14
},
{
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{
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{
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0.740384 Co\n0.965044 0.799517 0.759713 Co\n0.944975 0.279273 0.403996 Co\n0.300502 0.467462 0.258608 Co\n0.442279 0.774941 0.405669 Co\n0.791711 0.955068 0.929451 Co\n0.799517 0.965044 0.259713 Co\n0.464591 0.789264 0.072068 Co\n0.279273 0.944975 0.903996 Co\n0.779108 0.947338 0.596343 Co\n0.955068 0.791711 0.429451 Co\n0.467462 0.300502 0.758608 Co\n0.784684 0.718653 0.064495 Cl\n0.738498 0.782373 0.921413 Cl\n0.700029 0.306649 0.278945 Cl\n0.679722 0.509503 0.612139 Cl\n0.805836 0.700324 0.723307 Cl\n0.480709 0.162165 0.053715 Cl\n0.014847 0.467778 0.752288 Cl\n0.782915 0.228434 0.434913 Cl\n0.245571 0.782299 0.577429 Cl\n0.970040 0.015099 0.245639 Cl\n0.009689 0.317211 0.994349 Cl\n0.015099 0.970040 0.745639 Cl\n0.467778 0.014847 0.252288 Cl\n0.439047 0.760371 0.662534 Cl\n0.072894 0.751732 0.720454 Cl\n0.561189 0.443744 0.388634 Cl\n0.252291 0.439046 0.337931 Cl\n0.176153 0.989088 0.613820 Cl\n0.291090 0.236511 0.417098 Cl\n0.266423 0.586457 0.220380 Cl\n0.933395 0.745405 0.176652 Cl\n0.815585 0.513486 0.492984 Cl\n0.278682 0.243491 0.069319 Cl\n0.930563 0.237750 0.324433 Cl\n0.241044 0.432659 0.675524 Cl\n0.551344 0.439237 0.073366 Cl\n0.561397 0.948617 0.108815 Cl\n0.751732 0.072894 0.220454 Cl\n0.935074 0.754738 0.839312 Cl\n0.045056 0.952463 0.392084 Cl\n0.257380 0.080938 0.280646 Cl\n0.948647 0.041899 0.573392 Cl\n0.020805 0.693281 0.057072 Cl\n0.041899 0.948647 0.073392 Cl\n0.513486 0.815585 0.992984 Cl\n0.439237 0.551344 0.573366 Cl\n0.432659 0.241044 0.175524 Cl\n0.934208 0.557912 0.935610 Cl\n0.051228 0.446837 0.111275 Cl\n0.586457 0.266423 0.720380 Cl\n0.782373 0.738498 0.421413 Cl\n0.191885 0.013584 0.946739 Cl\n0.194340 0.312420 0.220584 Cl\n0.656829 0.479383 0.942482 Cl\n0.169444 0.497075 0.887656 Cl\n0.782299 0.245571 0.077429 Cl\n0.557912 0.934208 0.435610 Cl\n0.693281 0.020805 0.557072 Cl\n0.292416 0.732451 0.084441 Cl\n0.228434 0.782915 0.934913 Cl\n0.012807 0.816772 0.507384 Cl\n0.315201 0.514704 0.005869 Cl\n0.576809 0.759977 0.781320 Cl\n0.306649 0.700029 0.778945 Cl\n0.812161 0.193080 0.777951 Cl\n0.043225 0.451093 0.421528 Cl\n0.754738 0.935074 0.339312 Cl\n0.732451 0.292416 0.584441 Cl\n0.686055 0.000307 0.886788 Cl\n0.193080 0.812161 0.277951 Cl\n0.757633 0.443696 0.824136 Cl\n0.760371 0.439047 0.162534 Cl\n0.507371 0.469029 0.746935 Cl\n0.000307 0.686055 0.386788 Cl\n0.718653 0.784684 0.564495 Cl\n0.446837 0.051228 0.611275 Cl\n0.451093 0.043225 0.921528 Cl\n0.080938 0.257380 0.780646 Cl\n0.237750 0.930563 0.824433 Cl\n0.479383 0.656829 0.442482 Cl\n0.250009 0.939632 0.161221 Cl\n0.514704 0.315201 0.505869 Cl\n0.939632 0.250009 0.661221 Cl\n0.469029 0.507371 0.246935 Cl\n0.511524 0.972448 0.756238 Cl\n0.972448 0.511524 0.256238 Cl\n0.013584 0.191885 0.446739 Cl\n0.443744 0.561189 0.888634 Cl\n0.497075 0.169444 0.387656 Cl\n0.443696 0.757633 0.324136 Cl\n0.745405 0.933395 0.676652 Cl\n0.948617 0.561397 0.608815 Cl\n0.281263 0.744176 0.428854 Cl\n0.989088 0.176153 0.113820 Cl\n0.317211 0.009689 0.494349 Cl\n0.744176 0.281263 0.928854 Cl\n0.509503 0.679722 0.112139 Cl\n0.700324 0.805836 0.223307 Cl\n0.816772 0.012807 0.007384 Cl\n0.236511 0.291090 0.917098 Cl\n0.243491 0.278682 0.569319 Cl\n0.439046 0.252291 0.837931 Cl\n0.759977 0.576809 0.281320 Cl\n0.312420 0.194340 0.720584 Cl\n0.952463 0.045056 0.892084 Cl\n0.162165 0.480709 0.553715 Cl\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Co",
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],
"chemical_system": "Cl-Co-K",
"density": 2.2044988146779017,
"density_atomic": 0.03331541449456119,
"volume": 5042.710785646276,
"volume_molar": 18.076139382816702,
"formula_full": "K48 Co24 Cl96",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -693.0476958700001,
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"band_gap": 0.8147,
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"updated_at": "2021-11-28T01:34:48.455000Z",
"spacegroup": 9
},
{
"id": "mp-643670",
"created_at": "2022-09-04T14:39:59.841517Z",
"structure_string": "Mn16 In8 C72 O72\n1.0\n-6.923065 6.923065 14.392782\n6.923065 -6.923065 14.392782\n6.923065 6.923065 -14.392782\nMn In C O\n16 8 72 72\ndirect\n0.330045 0.293203 0.679447 Mn\n0.793203 0.613756 0.963159 Mn\n0.669955 0.706797 0.320553 Mn\n0.278651 0.028651 0.250000 Mn\n0.471349 0.221349 0.250000 Mn\n0.164554 0.914554 0.250000 Mn\n0.721349 0.971349 0.750000 Mn\n0.585446 0.335446 0.250000 Mn\n0.528651 0.778651 0.750000 Mn\n0.835446 0.085446 0.750000 Mn\n0.886244 0.349403 0.179447 Mn\n0.206797 0.386244 0.036841 Mn\n0.414554 0.664554 0.750000 Mn\n0.849403 0.169955 0.463159 Mn\n0.113756 0.650597 0.820553 Mn\n0.150597 0.830045 0.536841 Mn\n0.835764 0.166496 0.945483 In\n0.390281 0.335764 0.169268 In\n0.333504 0.778987 0.669268 In\n0.278987 0.109719 0.445483 In\n0.666496 0.221013 0.330732 In\n0.721013 0.890281 0.554517 In\n0.609719 0.664236 0.830732 In\n0.164236 0.833504 0.054517 In\n0.340967 0.220467 0.202513 C\n0.023626 0.860487 0.438467 C\n0.396831 0.969469 0.315226 C\n0.712761 0.478539 0.838240 C\n0.077980 0.414841 0.938467 C\n0.287239 0.521461 0.161760 C\n0.482047 0.861547 0.702513 C\n0.091103 0.691687 0.431675 C\n0.638453 0.840967 0.620500 C\n0.530531 0.345756 0.427361 C\n0.906420 0.219178 0.871562 C\n0.191687 0.260012 0.600584 C\n0.361547 0.159033 0.379500 C\n0.746335 0.311075 0.092688 C\n0.534859 0.406420 0.187243 C\n0.846352 0.753665 0.064740 C\n0.021461 0.359700 0.234221 C\n0.153648 0.246335 0.935260 C\n0.195591 0.433452 0.162058 C\n0.908897 0.308313 0.568325 C\n0.771394 0.033533 0.337942 C\n0.603169 0.030531 0.684774 C\n0.659033 0.779533 0.797487 C\n0.374521 0.212761 0.734221 C\n0.933452 0.271394 0.237860 C\n0.140300 0.874521 0.661760 C\n0.533533 0.695591 0.262140 C\n0.469469 0.654244 0.572639 C\n0.152384 0.965141 0.371562 C\n0.066548 0.728606 0.762140 C\n0.625479 0.787239 0.265779 C\n0.960103 0.039711 0.834036 C\n0.418395 0.103169 0.072639 C\n0.922020 0.585159 0.061533 C\n0.718388 0.653648 0.407312 C\n0.239988 0.340572 0.931675 C\n0.360487 0.422020 0.836861 C\n0.228606 0.966467 0.662058 C\n0.808313 0.739988 0.399416 C\n0.294325 0.873933 0.334036 C\n0.373933 0.539897 0.579607 C\n0.279533 0.982047 0.120500 C\n0.039897 0.960289 0.165964 C\n0.465141 0.593580 0.812757 C\n0.720467 0.017953 0.879500 C\n0.845756 0.918395 0.815226 C\n0.085159 0.523626 0.663139 C\n0.760012 0.659428 0.068325 C\n0.914841 0.476374 0.336861 C\n0.466467 0.304409 0.737860 C\n0.811075 0.218388 0.564740 C\n0.705675 0.126067 0.665964 C\n0.626067 0.460103 0.420393 C\n0.460289 0.794325 0.920393 C\n0.639513 0.577980 0.163139 C\n0.581605 0.896831 0.927361 C\n0.188925 0.781612 0.435260 C\n0.840572 0.408897 0.100584 C\n0.859700 0.125479 0.338240 C\n0.847616 0.034859 0.628438 C\n0.804409 0.566548 0.837942 C\n0.253665 0.688925 0.907312 C\n0.093580 0.780822 0.128438 C\n0.978539 0.640300 0.765779 C\n0.281612 0.346352 0.592688 C\n0.280822 0.652384 0.687243 C\n0.539711 0.205675 0.079607 C\n0.517953 0.138453 0.297487 C\n0.159428 0.591103 0.899416 C\n0.976374 0.139513 0.561533 C\n0.719178 0.347616 0.312757 C\n0.154244 0.081605 0.184774 C\n0.457614 0.915030 0.673291 O\n0.433568 0.578640 0.460107 O\n0.566432 0.421360 0.539893 O\n0.415030 0.241739 0.457417 O\n0.622449 0.495421 0.064182 O\n0.804573 0.360641 0.351941 O\n0.381467 0.026539 0.960107 O\n0.284322 0.957614 0.042583 O\n0.715678 0.042386 0.957417 O\n0.004579 0.568761 0.127028 O\n0.814502 0.448008 0.054080 O\n0.596318 0.835830 0.229703 O\n0.747516 0.619689 0.460521 O\n0.260421 0.314502 0.866493 O\n0.040429 0.013550 0.886703 O\n0.195427 0.639359 0.648059 O\n0.252484 0.380311 0.539479 O\n0.893873 0.633384 0.729703 O\n0.139359 0.991300 0.443932 O\n0.473461 0.933568 0.354928 O\n0.187858 0.466188 0.240587 O\n0.335830 0.606127 0.239511 O\n0.921360 0.881467 0.854928 O\n0.725601 0.947270 0.259413 O\n0.033812 0.774399 0.721670 O\n0.119689 0.159168 0.872172 O\n0.526539 0.066432 0.645072 O\n0.664170 0.393873 0.760489 O\n0.866616 0.096318 0.260489 O\n0.258261 0.215678 0.173291 O\n0.542386 0.084970 0.326709 O\n0.941733 0.877551 0.372972 O\n0.860641 0.008700 0.556068 O\n0.346274 0.459571 0.473120 O\n0.213004 0.752484 0.372172 O\n0.659168 0.286996 0.039479 O\n0.893928 0.760421 0.445920 O\n0.377551 0.504579 0.935818 O\n0.653726 0.540429 0.526880 O\n0.051992 0.606072 0.366493 O\n0.741739 0.784322 0.826709 O\n0.786996 0.247516 0.627828 O\n0.931239 0.558267 0.435818 O\n0.047368 0.695427 0.056068 O\n0.966188 0.225601 0.278330 O\n0.552730 0.312142 0.778330 O\n0.812142 0.533812 0.759413 O\n0.373153 0.846274 0.386703 O\n0.618533 0.973461 0.039893 O\n0.133384 0.903682 0.739511 O\n0.403682 0.164170 0.770297 O\n0.995421 0.431239 0.872972 O\n0.078640 0.118533 0.145072 O\n0.491300 0.547368 0.851941 O\n0.274399 0.052730 0.740587 O\n0.340832 0.713004 0.960521 O\n0.106127 0.366616 0.270297 O\n0.486450 0.873153 0.026880 O\n0.739579 0.685498 0.133507 O\n0.058267 0.122449 0.627028 O\n0.626847 0.153726 0.613297 O\n0.508700 0.452632 0.148059 O\n0.952632 0.304573 0.943932 O\n0.959571 0.986450 0.113297 O\n0.513550 0.126847 0.973120 O\n0.948008 0.393928 0.633507 O\n0.584970 0.758261 0.542583 O\n0.185498 0.551992 0.945920 O\n0.447270 0.687858 0.221670 O\n0.880311 0.840832 0.127828 O\n0.068761 0.441733 0.564182 O\n0.106072 0.239579 0.554080 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
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"In",
"C",
"O"
],
"chemical_system": "C-In-Mn-O",
"density": 2.2954091155336473,
"density_atomic": 0.06088463749801832,
"volume": 2759.316748916639,
"volume_molar": 9.891067775834273,
"formula_full": "Mn16 In8 C72 O72",
"formula_reduced": "Mn2In(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1311.28164116,
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"updated_at": "2021-11-28T01:34:54.953000Z",
"spacegroup": 88
},
{
"id": "mp-680374",
"created_at": "2022-09-04T14:40:41.621572Z",
"structure_string": "K24 Al24 Si24 O96\n1.0\n9.150018 -15.848296 0.000000\n9.150018 15.848296 0.000000\n0.000000 0.000000 8.552557\nK Al Si O\n24 24 24 96\ndirect\n0.472833 0.477498 0.991754 K\n0.000000 0.000000 0.486313 K\n0.667512 0.862680 0.995590 K\n0.332488 0.137320 0.495590 K\n0.146001 0.333503 0.494579 K\n0.862680 0.195169 0.495590 K\n0.666667 0.333333 0.505163 K\n0.527167 0.522502 0.491754 K\n0.333333 0.666667 0.005163 K\n0.195169 0.332488 0.995590 K\n0.853999 0.666497 0.994579 K\n0.333333 0.666667 0.504695 K\n0.000000 0.000000 0.986313 K\n0.995335 0.472833 0.491754 K\n0.137320 0.804831 0.995590 K\n0.804831 0.667512 0.495590 K\n0.522502 0.995335 0.991754 K\n0.004665 0.527167 0.991754 K\n0.187502 0.853999 0.494579 K\n0.477498 0.004665 0.491754 K\n0.666497 0.812498 0.494579 K\n0.666667 0.333333 0.004695 K\n0.812498 0.146001 0.994579 K\n0.333503 0.187502 0.994579 K\n0.491537 0.836124 0.296009 Al\n0.323877 0.825294 0.795974 Al\n0.007888 0.169781 0.811293 Al\n0.163876 0.655413 0.296009 Al\n0.999802 0.331737 0.183852 Al\n0.169781 0.161892 0.311293 Al\n0.161892 0.992112 0.811293 Al\n0.000198 0.668263 0.683852 Al\n0.668065 0.999802 0.683852 Al\n0.344587 0.508463 0.296009 Al\n0.830219 0.838108 0.811293 Al\n0.498583 0.323877 0.295974 Al\n0.331737 0.331935 0.683852 Al\n0.992112 0.830219 0.311293 Al\n0.668263 0.668065 0.183852 Al\n0.676123 0.174706 0.295974 Al\n0.825294 0.501417 0.295974 Al\n0.836124 0.344587 0.796009 Al\n0.331935 0.000198 0.183852 Al\n0.838108 0.007888 0.311293 Al\n0.501417 0.676123 0.795974 Al\n0.508463 0.163876 0.796009 Al\n0.174706 0.498583 0.795974 Al\n0.655413 0.491537 0.796009 Al\n0.334398 0.334872 0.293686 Si\n0.322291 0.826342 0.177961 Si\n0.505778 0.163670 0.177996 Si\n0.826342 0.504051 0.677961 Si\n0.991288 0.831807 0.694378 Si\n0.831807 0.840519 0.194378 Si\n0.173658 0.495949 0.177961 Si\n0.657891 0.494222 0.177996 Si\n0.665602 0.665128 0.793686 Si\n0.168193 0.159481 0.694378 Si\n0.840519 0.008712 0.694378 Si\n0.504051 0.677709 0.177961 Si\n0.000474 0.665602 0.293686 Si\n0.334872 0.000474 0.793686 Si\n0.999526 0.334398 0.793686 Si\n0.836330 0.342109 0.177996 Si\n0.494222 0.836330 0.677996 Si\n0.008712 0.168193 0.194378 Si\n0.342109 0.505778 0.677996 Si\n0.495949 0.322291 0.677961 Si\n0.665128 0.999526 0.293686 Si\n0.163670 0.657891 0.677996 Si\n0.677709 0.173658 0.677961 Si\n0.159481 0.991288 0.194378 Si\n0.037527 0.184122 0.010163 O\n0.093357 0.687838 0.224947 O\n0.359152 0.929972 0.733170 O\n0.976190 0.735088 0.225042 O\n0.931147 0.867236 0.217541 O\n0.330132 0.334999 0.481951 O\n0.241197 0.474795 0.684958 O\n0.395727 0.595198 0.772944 O\n0.433049 0.074361 0.256659 O\n0.815878 0.853405 0.010163 O\n0.404802 0.800529 0.772944 O\n0.736618 0.467354 0.771604 O\n0.184122 0.146595 0.510163 O\n0.735088 0.758898 0.725042 O\n0.604273 0.404802 0.272944 O\n0.995133 0.330132 0.981951 O\n0.669868 0.665001 0.981951 O\n0.190263 0.483415 0.993893 O\n0.132764 0.063911 0.217541 O\n0.897962 0.595038 0.752723 O\n0.971624 0.229504 0.251137 O\n0.063911 0.931147 0.717541 O\n0.850798 0.373144 0.995090 O\n0.867236 0.936089 0.717541 O\n0.766402 0.241197 0.184958 O\n0.229504 0.257880 0.751137 O\n0.269264 0.736618 0.271604 O\n0.257880 0.028376 0.251137 O\n0.074361 0.641312 0.756659 O\n0.429180 0.359152 0.233170 O\n0.146595 0.962473 0.010163 O\n0.962473 0.815878 0.510163 O\n0.358688 0.433049 0.756659 O\n0.929972 0.570820 0.233170 O\n0.467354 0.730736 0.271604 O\n0.595038 0.697076 0.252723 O\n0.241102 0.976190 0.725042 O\n0.525205 0.766402 0.684958 O\n0.474795 0.233598 0.184958 O\n0.404962 0.302924 0.752723 O\n0.264912 0.241102 0.225042 O\n0.302924 0.897962 0.252723 O\n0.312162 0.405519 0.224947 O\n0.906643 0.312162 0.724947 O\n0.570820 0.640848 0.733170 O\n0.068853 0.132764 0.717541 O\n0.199471 0.604273 0.772944 O\n0.373144 0.522346 0.495090 O\n0.099530 0.907598 0.299994 O\n0.140616 0.564096 0.189123 O\n0.092402 0.191932 0.299994 O\n0.730736 0.263382 0.771604 O\n0.522346 0.149202 0.995090 O\n0.023810 0.264912 0.725042 O\n0.800529 0.395727 0.272944 O\n0.925639 0.358688 0.256659 O\n0.070028 0.429180 0.733170 O\n0.758898 0.023810 0.225042 O\n0.293152 0.809737 0.993893 O\n0.483415 0.293152 0.493893 O\n0.477654 0.850798 0.495090 O\n0.936089 0.068853 0.217541 O\n0.859384 0.435904 0.689123 O\n0.004867 0.669868 0.481951 O\n0.516585 0.706848 0.993893 O\n0.576520 0.140616 0.689123 O\n0.149202 0.626856 0.495090 O\n0.102038 0.404962 0.252723 O\n0.706848 0.190263 0.493893 O\n0.435904 0.576520 0.189123 O\n0.665001 0.995133 0.481951 O\n0.900470 0.092402 0.799994 O\n0.809737 0.516585 0.493893 O\n0.687838 0.594481 0.724947 O\n0.853405 0.037527 0.510163 O\n0.191932 0.099530 0.799994 O\n0.697076 0.102038 0.752723 O\n0.334999 0.004867 0.981951 O\n0.028376 0.770496 0.751137 O\n0.758803 0.525205 0.184958 O\n0.641312 0.566951 0.256659 O\n0.907598 0.808068 0.799994 O\n0.423480 0.859384 0.189123 O\n0.742120 0.971624 0.751137 O\n0.564096 0.423480 0.689123 O\n0.233598 0.758803 0.684958 O\n0.770496 0.742120 0.251137 O\n0.566951 0.925639 0.756659 O\n0.808068 0.900470 0.299994 O\n0.594481 0.906643 0.224947 O\n0.595198 0.199471 0.272944 O\n0.626856 0.477654 0.995090 O\n0.532646 0.269264 0.771604 O\n0.263382 0.532646 0.271604 O\n0.405519 0.093357 0.724947 O\n0.640848 0.070028 0.233170 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.5411749714201295,
"density_atomic": 0.06772964298779566,
"volume": 2480.4501041039334,
"volume_molar": 8.891440282780085,
"formula_full": "K24 Al24 Si24 O96",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -1257.51647994,
"energy_per_atom": -7.4852171425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1191.56447994,
"band_gap": 4.6996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.950000Z",
"spacegroup": 173
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
}
]
}