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{
"id": "mp-1203444",
"created_at": "2022-09-04T14:47:25.681559Z",
"structure_string": "K24 Bi24 P32 S128\n1.0\n-0.000000 0.000000 13.756832\n21.091757 0.000000 -0.000000\n0.000000 21.091757 0.000000\nK Bi P S\n24 24 32 128\ndirect\n0.423032 0.742404 0.972450 K\n0.923032 0.757596 0.972450 K\n0.923032 0.742404 0.527550 K\n0.423032 0.757596 0.527550 K\n0.923032 0.972450 0.742404 K\n0.423032 0.527550 0.742404 K\n0.423032 0.972450 0.757596 K\n0.923032 0.527550 0.757596 K\n0.576968 0.257596 0.027550 K\n0.076968 0.242404 0.027550 K\n0.076968 0.257596 0.472450 K\n0.576968 0.242404 0.472450 K\n0.076968 0.027550 0.257596 K\n0.576968 0.472450 0.257596 K\n0.576968 0.027550 0.242404 K\n0.076968 0.472450 0.242404 K\n0.750000 0.250000 0.750000 K\n0.250000 0.250000 0.750000 K\n0.250000 0.750000 0.250000 K\n0.750000 0.750000 0.250000 K\n0.969433 0.750000 0.750000 K\n0.469433 0.750000 0.750000 K\n0.030567 0.250000 0.250000 K\n0.530567 0.250000 0.250000 K\n0.138758 0.601051 0.993972 Bi\n0.638758 0.898949 0.993972 Bi\n0.638758 0.601051 0.506028 Bi\n0.138758 0.898949 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S\n0.123511 0.666589 0.106520 S\n0.623511 0.833411 0.106520 S\n0.623511 0.666589 0.393480 S\n0.123511 0.833411 0.393480 S\n0.623511 0.106520 0.666589 S\n0.123511 0.393480 0.666589 S\n0.123511 0.106520 0.833411 S\n0.623511 0.393480 0.833411 S\n0.876489 0.333411 0.893480 S\n0.376489 0.166589 0.893480 S\n0.376489 0.333411 0.606520 S\n0.876489 0.166589 0.606520 S\n0.376489 0.893480 0.333411 S\n0.876489 0.606520 0.333411 S\n0.876489 0.893480 0.166589 S\n0.376489 0.606520 0.166589 S\n",
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"nelements": 4,
"elements": [
"K",
"Bi",
"P",
"S"
],
"chemical_system": "Bi-K-P-S",
"density": 2.99807594645207,
"density_atomic": 0.033987512711099795,
"volume": 6119.894732163511,
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"formula_full": "K24 Bi24 P32 S128",
"formula_reduced": "K3Bi3(PS4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -996.48993524,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:38:03.018000Z",
"spacegroup": 130
},
{
"id": "mp-1185524",
"created_at": "2022-09-04T14:45:14.304776Z",
"structure_string": "Li95 Mn16 O64\n1.0\n13.418913 0.000000 -0.000001\n0.000000 13.440092 0.000000\n-0.000001 0.000000 9.445450\nLi Mn O\n95 16 64\ndirect\n0.625000 0.125000 0.106219 Li\n0.125001 0.625001 0.108385 Li\n0.625000 0.625001 0.109147 Li\n0.480818 0.016499 0.123407 Li\n0.480818 0.233501 0.123407 Li\n0.769181 0.016499 0.123407 Li\n0.769181 0.233501 0.123407 Li\n0.266785 0.517117 0.124749 Li\n0.266785 0.732883 0.124749 Li\n0.983214 0.517117 0.124749 Li\n0.983214 0.732883 0.124749 Li\n0.482280 0.515920 0.125138 Li\n0.482280 0.734080 0.125138 Li\n0.767719 0.515920 0.125138 Li\n0.767719 0.734080 0.125138 Li\n0.253114 0.024891 0.128458 Li\n0.253114 0.225110 0.128458 Li\n0.996885 0.024891 0.128458 Li\n0.996885 0.225110 0.128458 Li\n0.371241 0.372624 0.141532 Li\n0.371241 0.877377 0.141532 Li\n0.878761 0.372624 0.141532 Li\n0.878761 0.877377 0.141532 Li\n0.125001 0.125001 0.341814 Li\n0.625000 0.125001 0.357159 Li\n0.125001 0.625001 0.358602 Li\n0.625000 0.625001 0.358733 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"nsites": 175,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 2.497743935010324,
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"volume": 1703.5003697220156,
"volume_molar": 5.862125149244583,
"formula_full": "Li95 Mn16 O64",
"formula_reduced": "Li95Mn16O64",
"formula_anonymous": "A16B64C95",
"energy": -1002.65478106,
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"updated_at": "2021-11-28T01:36:56.340000Z",
"spacegroup": 25
},
{
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"structure_string": "Nb20 Pb28 O78\n1.0\n9.505797 0.000000 0.000000\n0.000000 12.929455 0.000000\n0.000000 2.912492 16.958893\nNb Pb O\n20 28 78\ndirect\n0.778714 0.229715 0.914798 Nb\n0.969595 0.525209 0.823037 Nb\n0.573257 0.496808 0.817065 Nb\n0.545726 0.984396 0.016277 Nb\n0.797965 0.499625 0.658063 Nb\n0.299837 0.994441 0.841309 Nb\n0.054877 0.496765 0.489805 Nb\n0.081088 0.006053 0.681808 Nb\n0.480533 0.985715 0.675249 Nb\n0.804814 0.717902 0.419528 Nb\n0.304814 0.282098 0.580472 Nb\n0.980533 0.014285 0.324751 Nb\n0.581088 0.993947 0.318192 Nb\n0.554877 0.503235 0.510195 Nb\n0.799837 0.005559 0.158691 Nb\n0.297965 0.500375 0.341937 Nb\n0.045726 0.015604 0.983723 Nb\n0.073257 0.503192 0.182935 Nb\n0.469595 0.474791 0.176963 Nb\n0.278714 0.770285 0.085202 Nb\n0.242345 0.283298 0.874440 Pb\n0.753064 0.488670 0.015410 Pb\n0.535983 0.270462 0.759050 Pb\n0.950439 0.744785 0.934203 Pb\n0.545241 0.734608 0.933658 Pb\n0.287552 0.518207 0.686723 Pb\n0.783198 0.759107 0.729923 Pb\n0.282701 0.740178 0.775460 Pb\n0.751507 0.979792 0.825071 Pb\n0.075392 0.770170 0.573583 Pb\n0.463944 0.755628 0.575767 Pb\n0.025915 0.237767 0.749885 Pb\n0.266667 0.780062 0.376872 Pb\n0.775234 0.991168 0.513032 Pb\n0.275234 0.008832 0.486968 Pb\n0.766667 0.219938 0.623128 Pb\n0.525915 0.762233 0.250115 Pb\n0.963944 0.244372 0.424233 Pb\n0.575392 0.229830 0.426417 Pb\n0.251507 0.020208 0.174929 Pb\n0.782701 0.259822 0.224540 Pb\n0.283198 0.240893 0.270077 Pb\n0.787552 0.481793 0.313277 Pb\n0.045241 0.265392 0.066342 Pb\n0.450439 0.255215 0.065797 Pb\n0.035983 0.729538 0.240950 Pb\n0.253064 0.511330 0.984590 Pb\n0.742345 0.716702 0.125560 Pb\n0.647566 0.131418 0.964144 O\n0.978698 0.156923 0.942268 O\n0.409265 0.399915 0.814426 O\n0.856995 0.328582 0.974063 O\n0.421188 0.445133 0.076071 O\n0.076133 0.458608 0.083413 O\n0.658956 0.343605 0.863179 O\n0.124443 0.436497 0.851407 O\n0.763557 0.559903 0.782668 O\n0.752204 0.684049 0.006989 O\n0.768953 0.794024 0.853598 O\n0.265175 0.856335 0.875279 O\n0.005550 0.510905 0.592147 O\n0.421144 0.560498 0.569742 O\n0.729979 0.948960 0.066069 O\n0.043918 0.654442 0.776386 O\n0.465226 0.605362 0.757345 O\n0.932210 0.430278 0.738009 O\n0.620650 0.438148 0.704094 O\n0.128964 0.064349 0.784321 O\n0.440155 0.066492 0.765879 O\n0.932115 0.924623 0.722357 O\n0.556288 0.860379 0.726466 O\n0.231119 0.550208 0.440587 O\n0.920032 0.942343 0.929832 O\n0.501697 0.969723 0.910375 O\n0.782617 0.639223 0.625228 O\n0.260115 0.709078 0.648152 O\n0.269866 0.815903 0.494878 O\n0.271457 0.935126 0.718513 O\n0.643899 0.069443 0.650836 O\n0.643570 0.648122 0.472578 O\n0.979150 0.652549 0.452468 O\n0.290045 0.298838 0.684080 O\n0.811264 0.187831 0.811230 O\n0.608598 0.047093 0.416192 O\n0.947172 0.056204 0.425606 O\n0.498415 0.857354 0.358050 O\n0.824066 0.861964 0.418966 O\n0.324066 0.138036 0.581034 O\n0.998415 0.142646 0.641950 O\n0.447172 0.943796 0.574394 O\n0.108598 0.952907 0.583808 O\n0.311264 0.812169 0.188770 O\n0.790045 0.701162 0.315920 O\n0.479150 0.347451 0.547532 O\n0.143570 0.351878 0.527422 O\n0.143899 0.930557 0.349164 O\n0.771457 0.064874 0.281487 O\n0.769866 0.184097 0.505122 O\n0.760115 0.290922 0.351848 O\n0.282617 0.360777 0.374772 O\n0.001697 0.030277 0.089625 O\n0.420032 0.057657 0.070168 O\n0.731119 0.449792 0.559413 O\n0.056288 0.139621 0.273534 O\n0.432115 0.075377 0.277643 O\n0.940155 0.933508 0.234121 O\n0.628964 0.935651 0.215679 O\n0.120650 0.561852 0.295906 O\n0.432210 0.569722 0.261991 O\n0.965226 0.394638 0.242655 O\n0.543918 0.345558 0.223614 O\n0.229979 0.051040 0.933931 O\n0.921144 0.439502 0.430258 O\n0.505550 0.489095 0.407853 O\n0.765175 0.143665 0.124721 O\n0.268953 0.205976 0.146402 O\n0.252204 0.315951 0.993011 O\n0.263557 0.440097 0.217332 O\n0.624443 0.563503 0.148593 O\n0.158956 0.656395 0.136821 O\n0.576133 0.541392 0.916587 O\n0.921188 0.554867 0.923929 O\n0.356995 0.671418 0.025937 O\n0.909265 0.600085 0.185574 O\n0.478698 0.843077 0.057732 O\n0.147566 0.868582 0.035856 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 7.096553626273506,
"density_atomic": 0.06045111150309308,
"volume": 2084.328920793342,
"volume_molar": 9.962001707266984,
"formula_full": "Nb20 Pb28 O78",
"formula_reduced": "Nb10Pb14O39",
"formula_anonymous": "A10B14C39",
"energy": -983.72723354,
"energy_per_atom": -7.8073589963492065,
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"is_stable": null,
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"band_gap": 2.1847,
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"is_magnetic": false,
"total_magnetization": 0.0091812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.425000Z",
"spacegroup": 4
},
{
"id": "mp-641710",
"created_at": "2022-09-04T14:42:59.499967Z",
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-0.000006 Cu\n0.779397 0.750019 0.999987 Cu\n0.754064 0.254793 0.250115 Cu\n0.500000 0.500000 -0.000000 Cu\n0.220603 0.249981 0.000013 Cu\n0.499989 0.540126 0.250001 Cu\n0.500000 -0.000000 -0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.256157 0.497636 0.622801 Cu\n0.020975 0.227769 0.375856 Cu\n0.020968 0.272267 0.624134 Cu\n0.500000 -0.000000 0.500000 Cu\n0.500011 0.959874 0.750001 Cu\n0.979032 0.227733 0.124134 Cu\n0.253179 0.992708 0.626974 Si\n0.746821 0.007292 0.373026 Si\n0.253179 0.492708 0.873026 Si\n0.253161 0.507239 0.373007 Si\n0.746839 0.992761 0.873007 Si\n0.746839 0.492761 0.626993 Si\n0.746821 0.507292 0.126974 Si\n0.253161 0.007239 0.126993 Si\n0.000020 0.036432 0.749985 Sb\n0.515284 0.227556 0.624660 Sb\n0.515236 0.772427 0.124677 Sb\n0.484716 0.272444 0.124660 Sb\n0.484764 0.227573 0.875323 Sb\n0.000000 0.500000 -0.000000 Sb\n0.484764 0.727573 0.624677 Sb\n0.515236 0.272427 0.375323 Sb\n0.000000 -0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.484716 0.772444 0.375340 Sb\n0.999980 0.963568 0.250015 Sb\n0.515284 0.727556 0.875340 Sb\n0.000000 -0.000000 0.500000 Sb\n0.999980 0.463568 0.249985 Sb\n0.000020 0.536432 0.750015 Sb\n0.855441 0.438225 0.568672 O\n0.144554 0.938229 0.568659 O\n0.602032 0.314789 0.802534 O\n0.069190 0.156556 0.944452 O\n0.641980 0.866889 0.053930 O\n0.641943 0.133147 0.553976 O\n0.141105 0.375598 0.553930 O\n0.641943 0.633147 0.946024 O\n0.855441 0.938225 0.931328 O\n0.906031 0.314866 0.306433 O\n0.601997 0.185279 0.197417 O\n0.889589 0.899626 0.691567 O\n0.110449 0.399716 0.691575 O\n0.169923 0.072265 0.688893 O\n0.930810 0.343444 0.444452 O\n0.830114 0.072332 0.811096 O\n0.607384 0.410150 0.310074 O\n0.830076 0.427735 0.188893 O\n0.641980 0.366889 0.446070 O\n0.426367 0.647468 0.054826 O\n0.392561 0.910146 0.310056 O\n0.069116 0.843429 0.444487 O\n0.930884 0.656571 0.944487 O\n0.666114 0.359269 0.658765 O\n0.362899 0.098531 0.591521 O\n0.362783 0.901339 0.091534 O\n0.169886 0.427668 0.311096 O\n0.358019 0.633111 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O\n0.110411 0.100374 0.308433 O\n0.426405 0.852563 0.945220 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Cu-O-Sb-Si",
"density": 5.813317633829719,
"density_atomic": 0.08961307835799864,
"volume": 1785.453674081031,
"volume_molar": 6.7201583411094585,
"formula_full": "Cu40 Si8 Sb16 O96",
"formula_reduced": "Cu5Si(SbO6)2",
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"updated_at": "2021-11-28T01:36:02.741000Z",
"spacegroup": 54
},
{
"id": "mp-697226",
"created_at": "2022-09-04T14:45:20.809789Z",
"structure_string": "Ca4 Mn14 Si20 H24 O70\n1.0\n8.976447 0.000000 0.000000\n0.852415 8.994037 0.000000\n2.169523 1.031904 18.683298\nCa Mn Si H O\n4 14 20 24 70\ndirect\n0.288458 0.100229 0.119234 Ca\n0.288786 0.100786 0.620046 Ca\n0.711542 0.899771 0.880766 Ca\n0.711214 0.899214 0.379954 Ca\n0.000454 0.001580 0.750405 Mn\n0.030481 0.664178 0.825337 Mn\n0.999546 0.998420 0.249595 Mn\n0.032453 0.663481 0.324747 Mn\n0.352356 0.439975 0.802615 Mn\n0.325981 0.775041 0.210462 Mn\n0.351930 0.439522 0.302291 Mn\n0.326640 0.775815 0.711573 Mn\n0.674019 0.224959 0.789538 Mn\n0.647644 0.560025 0.197385 Mn\n0.673360 0.224185 0.288427 Mn\n0.648070 0.560478 0.697709 Mn\n0.969519 0.335822 0.174663 Mn\n0.967547 0.336519 0.675253 Mn\n0.036214 0.282810 0.845577 Si\n0.037043 0.279510 0.342955 Si\n0.322251 0.080830 0.807168 Si\n0.245861 0.734227 0.051009 Si\n0.321978 0.079490 0.307107 Si\n0.359342 0.772988 0.886518 Si\n0.343446 0.444236 0.127122 Si\n0.247703 0.734371 0.551504 Si\n0.359232 0.773073 0.386438 Si\n0.345590 0.444138 0.628159 Si\n0.656554 0.555764 0.872878 Si\n0.640658 0.227012 0.113482 Si\n0.754139 0.265773 0.948991 Si\n0.654410 0.555862 0.371841 Si\n0.640768 0.226927 0.613562 Si\n0.677749 0.919170 0.192832 Si\n0.752297 0.265629 0.448496 Si\n0.678022 0.920510 0.692893 Si\n0.963786 0.717190 0.154423 Si\n0.962957 0.720490 0.657045 Si\n0.034277 0.933415 0.888594 H\n0.017740 0.651464 0.478669 H\n0.024646 0.490922 0.557238 H\n0.034421 0.937509 0.387477 H\n0.229103 0.456390 0.940714 H\n0.312399 0.044349 0.963982 H\n0.321511 0.217011 0.964969 H\n0.229862 0.468068 0.437781 H\n0.312955 0.045546 0.464027 H\n0.398308 0.454551 0.953226 H\n0.323399 0.218515 0.464833 H\n0.400140 0.451703 0.451752 H\n0.601692 0.545449 0.046774 H\n0.678489 0.782989 0.035031 H\n0.599860 0.548297 0.548248 H\n0.687601 0.955651 0.036018 H\n0.770897 0.543610 0.059286 H\n0.676601 0.781485 0.535167 H\n0.687045 0.954454 0.535973 H\n0.770138 0.531932 0.562219 H\n0.965723 0.066585 0.111406 H\n0.965579 0.062491 0.612523 H\n0.975354 0.509078 0.442762 H\n0.982260 0.348536 0.521331 H\n0.024450 0.108867 0.144281 O\n0.113490 0.438490 0.826283 O\n0.171099 0.147638 0.858041 O\n0.067063 0.712137 0.076079 O\n0.026380 0.105612 0.644201 O\n0.061207 0.762774 0.217211 O\n0.052237 0.580010 0.441779 O\n0.114698 0.432011 0.318937 O\n0.169306 0.144053 0.358453 O\n0.197358 0.353638 0.144937 O\n0.066494 0.706912 0.576807 O\n0.065057 0.766384 0.717449 O\n0.280849 0.691966 0.827888 O\n0.263524 0.006191 0.239476 O\n0.256780 0.785989 0.964587 O\n0.319655 0.124467 0.995557 O\n0.329081 0.408310 0.926258 O\n0.200024 0.353627 0.647463 O\n0.337529 0.564876 0.056382 O\n0.434469 0.211224 0.786808 O\n0.310640 0.846443 0.100249 O\n0.283646 0.693580 0.326567 O\n0.264335 0.006452 0.739655 O\n0.257634 0.788374 0.465368 O\n0.317067 0.126319 0.495724 O\n0.401724 0.944656 0.859712 O\n0.327165 0.408240 0.425958 O\n0.396852 0.530424 0.192760 O\n0.336699 0.564867 0.557317 O\n0.433818 0.210102 0.287102 O\n0.477102 0.313577 0.097998 O\n0.308857 0.847077 0.601084 O\n0.522898 0.686423 0.902002 O\n0.402591 0.944664 0.360029 O\n0.603148 0.469576 0.807240 O\n0.398495 0.531550 0.693377 O\n0.598276 0.055344 0.140288 O\n0.478524 0.315046 0.597049 O\n0.689360 0.153557 0.899751 O\n0.521476 0.684954 0.402951 O\n0.565531 0.788776 0.213192 O\n0.662471 0.435124 0.943618 O\n0.601506 0.468450 0.306623 O\n0.670919 0.591690 0.073742 O\n0.597409 0.055336 0.639971 O\n0.680345 0.875533 0.004443 O\n0.743220 0.214011 0.035413 O\n0.736476 0.993809 0.760524 O\n0.719151 0.308034 0.172112 O\n0.691143 0.152923 0.398916 O\n0.566182 0.789898 0.712898 O\n0.663301 0.435133 0.442683 O\n0.802642 0.646362 0.855063 O\n0.672835 0.591760 0.574042 O\n0.682933 0.873681 0.504276 O\n0.742366 0.211626 0.534632 O\n0.735665 0.993548 0.260345 O\n0.716354 0.306420 0.673433 O\n0.938793 0.237226 0.782789 O\n0.932937 0.287863 0.923921 O\n0.799976 0.646373 0.352537 O\n0.828901 0.852362 0.141959 O\n0.886510 0.561510 0.173717 O\n0.934943 0.233616 0.282551 O\n0.975550 0.891133 0.855719 O\n0.933506 0.293088 0.423193 O\n0.830694 0.855947 0.641547 O\n0.885302 0.567989 0.681063 O\n0.947763 0.419990 0.558221 O\n0.973620 0.894388 0.355799 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 2.9011287536594246,
"density_atomic": 0.08751071847245248,
"volume": 1508.3866559906294,
"volume_molar": 6.881603608243385,
"formula_full": "Ca4 Mn14 Si20 H24 O70",
"formula_reduced": "Ca2Mn7Si10H12O35",
"formula_anonymous": "A2B7C10D12E35",
"energy": -1001.21476078,
"energy_per_atom": -7.584960308939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -929.77276078,
"band_gap": 2.8581,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.031000Z",
"spacegroup": 2
},
{
"id": "mp-698352",
"created_at": "2022-09-04T14:42:02.822720Z",
"structure_string": "Na12 Cr4 H40 C24 O68\n1.0\n6.365670 8.810374 0.000000\n-6.365670 8.810374 0.000000\n0.000000 2.720409 15.067311\nNa Cr H C O\n12 4 40 24 68\ndirect\n0.497383 0.502618 0.750000 Na\n0.502618 0.497382 0.250000 Na\n0.770493 0.229507 0.750000 Na\n0.229507 0.770493 0.250000 Na\n0.157851 0.928046 0.000146 Na\n0.071954 0.842149 0.499854 Na\n0.842149 0.071954 0.999854 Na\n0.928046 0.157851 0.500146 Na\n0.491011 0.746152 0.985819 Na\n0.253848 0.508989 0.514181 Na\n0.508989 0.253848 0.014181 Na\n0.746152 0.491011 0.485819 Na\n0.326267 0.058203 0.768274 Cr\n0.941797 0.673733 0.731726 Cr\n0.673733 0.941797 0.231726 Cr\n0.058203 0.326267 0.268274 Cr\n0.727071 0.354013 0.945008 H\n0.645987 0.272929 0.554992 H\n0.272929 0.645987 0.054992 H\n0.354013 0.727071 0.445008 H\n0.718090 0.348838 0.050214 H\n0.651162 0.281910 0.449786 H\n0.281910 0.651162 0.949786 H\n0.348838 0.718090 0.550214 H\n0.990669 0.188275 0.092463 H\n0.811725 0.009331 0.407537 H\n0.009331 0.811725 0.907537 H\n0.188275 0.990669 0.592463 H\n0.031529 0.224405 0.993699 H\n0.775595 0.968471 0.506301 H\n0.968471 0.775595 0.006301 H\n0.224405 0.031529 0.493699 H\n0.342642 0.985244 0.082519 H\n0.014756 0.657358 0.417481 H\n0.657358 0.014756 0.917481 H\n0.985244 0.342642 0.582519 H\n0.381037 0.044683 0.986777 H\n0.955317 0.618963 0.513223 H\n0.618963 0.955317 0.013223 H\n0.044683 0.381037 0.486777 H\n0.218861 0.321021 0.996775 H\n0.678979 0.781139 0.503225 H\n0.781139 0.678979 0.003225 H\n0.321021 0.218861 0.496775 H\n0.255379 0.265773 0.093498 H\n0.734227 0.744621 0.406502 H\n0.744621 0.734227 0.906502 H\n0.265773 0.255379 0.593498 H\n0.018271 0.422846 0.890450 H\n0.577154 0.981729 0.609550 H\n0.981729 0.577154 0.109550 H\n0.422846 0.018271 0.390450 H\n0.141500 0.302782 0.872460 H\n0.697218 0.858500 0.627540 H\n0.858500 0.697218 0.127540 H\n0.302782 0.141500 0.372460 H\n0.453168 0.226360 0.811899 C\n0.773640 0.546832 0.688101 C\n0.546832 0.773640 0.188101 C\n0.226360 0.453168 0.311899 C\n0.508367 0.196497 0.714818 C\n0.803503 0.491633 0.785182 C\n0.491633 0.803503 0.285182 C\n0.196497 0.508367 0.214818 C\n0.390819 0.814609 0.702935 C\n0.185391 0.609181 0.797065 C\n0.609181 0.185391 0.297065 C\n0.814609 0.390819 0.202935 C\n0.460370 0.792003 0.788890 C\n0.207997 0.539630 0.711110 C\n0.539630 0.207997 0.211110 C\n0.792003 0.460370 0.288890 C\n0.073445 0.207384 0.730730 C\n0.792616 0.926555 0.769270 C\n0.926555 0.792616 0.269270 C\n0.207384 0.073445 0.230730 C\n0.054540 0.114810 0.815932 C\n0.885190 0.945460 0.684068 C\n0.945460 0.885190 0.184068 C\n0.114810 0.054540 0.315932 C\n0.362977 0.173747 0.846306 O\n0.826253 0.637023 0.653694 O\n0.637023 0.826253 0.153694 O\n0.173747 0.362977 0.346306 O\n0.470976 0.107931 0.687242 O\n0.892069 0.529024 0.812758 O\n0.529024 0.892069 0.312758 O\n0.107931 0.470976 0.187242 O\n0.498477 0.293308 0.850126 O\n0.706692 0.501523 0.649874 O\n0.501523 0.706692 0.149874 O\n0.293308 0.498477 0.350126 O\n0.583890 0.253810 0.671927 O\n0.746190 0.416110 0.828073 O\n0.416110 0.746190 0.328073 O\n0.253810 0.583890 0.171927 O\n0.316841 0.933207 0.685869 O\n0.066793 0.683159 0.814131 O\n0.683159 0.066793 0.314131 O\n0.933207 0.316841 0.185869 O\n0.442205 0.896374 0.827103 O\n0.103626 0.557795 0.672897 O\n0.557795 0.103626 0.172897 O\n0.896374 0.442205 0.327103 O\n0.406781 0.722940 0.658560 O\n0.277060 0.593219 0.841440 O\n0.593219 0.277060 0.341440 O\n0.722940 0.406781 0.158560 O\n0.524426 0.681567 0.817916 O\n0.318433 0.475574 0.682084 O\n0.475574 0.318433 0.182084 O\n0.681567 0.524426 0.317916 O\n0.192983 0.205039 0.706278 O\n0.794961 0.807017 0.793722 O\n0.807017 0.794961 0.293722 O\n0.205039 0.192983 0.206278 O\n0.162499 0.041499 0.846023 O\n0.958501 0.837501 0.653977 O\n0.837501 0.958501 0.153977 O\n0.041499 0.162499 0.346023 O\n0.977498 0.277186 0.693375 O\n0.722814 0.022502 0.806625 O\n0.022502 0.722814 0.306625 O\n0.277186 0.977498 0.193375 O\n0.943063 0.117759 0.849723 O\n0.882241 0.056937 0.650277 O\n0.056937 0.882241 0.150277 O\n0.117759 0.943063 0.349723 O\n0.704615 0.305412 0.001531 O\n0.694588 0.295385 0.498469 O\n0.295385 0.694588 0.998469 O\n0.305412 0.704615 0.501531 O\n0.018456 0.150453 0.035804 O\n0.849547 0.981544 0.464196 O\n0.981544 0.849547 0.964196 O\n0.150453 0.018456 0.535804 O\n0.367722 0.965295 0.020074 O\n0.034705 0.632278 0.479926 O\n0.632278 0.034705 0.979926 O\n0.965295 0.367722 0.520074 O\n0.291599 0.289277 0.033437 O\n0.710723 0.708401 0.466563 O\n0.708401 0.710723 0.966563 O\n0.289277 0.291599 0.533437 O\n0.084875 0.350649 0.919635 O\n0.649351 0.915125 0.580365 O\n0.915125 0.649351 0.080365 O\n0.350649 0.084875 0.419635 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Na",
"Cr",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-Na-O",
"density": 1.8671913031793081,
"density_atomic": 0.08757043395209983,
"volume": 1690.0681351077299,
"volume_molar": 6.8769109483847615,
"formula_full": "Na12 Cr4 H40 C24 O68",
"formula_reduced": "Na3CrH10C6O17",
"formula_anonymous": "AB3C6D10E17",
"energy": -984.3423641,
"energy_per_atom": -6.650961919594595,
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"formation_energy": null,
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"band_gap": 3.022,
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"total_magnetization": 12.1880711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.614000Z",
"spacegroup": 15
}
]
}