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{
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{
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{
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"structure_string": "Li8 Co8 P8 O32\n1.0\n5.121292 0.000000 0.000000\n0.000000 8.638736 0.000000\n0.000000 0.999258 15.426519\nLi Co P O\n8 8 8 32\ndirect\n0.757474 0.796765 0.001719 Li\n0.230555 0.376415 0.742324 Li\n0.730555 0.623585 0.757676 Li\n0.257474 0.203235 0.498281 Li\n0.742526 0.796765 0.501719 Li\n0.269445 0.376415 0.242324 Li\n0.769445 0.623585 0.257676 Li\n0.242526 0.203235 0.998281 Li\n0.703284 0.431098 0.917176 Co\n0.259039 0.909985 0.847498 Co\n0.759039 0.090015 0.652502 Co\n0.203284 0.568902 0.582824 Co\n0.796716 0.431098 0.417176 Co\n0.240961 0.909985 0.347498 Co\n0.740961 0.090015 0.152502 Co\n0.296716 0.568902 0.082824 Co\n0.207589 0.565684 0.891530 P\n0.750662 0.095072 0.867488 P\n0.250662 0.904928 0.632512 P\n0.707589 0.434316 0.608470 P\n0.292411 0.565684 0.391530 P\n0.749338 0.095072 0.367488 P\n0.249338 0.904928 0.132512 P\n0.792411 0.434316 0.108470 P\n0.250293 0.454363 0.974281 O\n0.615703 0.212824 0.925194 O\n0.101630 0.724619 0.913691 O\n0.011875 0.484557 0.831618 O\n0.478091 0.579596 0.846358 O\n0.048489 0.086732 0.888966 O\n0.624353 0.932802 0.889256 O\n0.701174 0.150177 0.771468 O\n0.201174 0.849823 0.728532 O\n0.124353 0.067198 0.610744 O\n0.548489 0.913268 0.611034 O\n0.978091 0.420404 0.653642 O\n0.511875 0.515443 0.668382 O\n0.601630 0.275381 0.586309 O\n0.115703 0.787176 0.574806 O\n0.750293 0.545637 0.525719 O\n0.249707 0.454363 0.474281 O\n0.884297 0.212824 0.425194 O\n0.398370 0.724619 0.413691 O\n0.488125 0.484557 0.331618 O\n0.021909 0.579596 0.346358 O\n0.451511 0.086732 0.388966 O\n0.875647 0.932802 0.389256 O\n0.798826 0.150177 0.271468 O\n0.298826 0.849823 0.228532 O\n0.375647 0.067198 0.110744 O\n0.951511 0.913268 0.111034 O\n0.521909 0.420404 0.153642 O\n0.988125 0.515443 0.168382 O\n0.898370 0.275381 0.086309 O\n0.384297 0.787176 0.074806 O\n0.749707 0.545637 0.025719 O\n",
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{
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"structure_string": "Zn50 S50\n1.0\n13.267458 0.209941 -0.305277\n0.205095 13.266326 0.145047\n-0.302705 0.152314 13.489062\nZn S\n50 50\ndirect\n0.512142 0.858684 0.339616 Zn\n0.259316 0.607328 0.352269 Zn\n0.205504 0.735883 0.640932 Zn\n0.037370 0.173752 0.411628 Zn\n0.429459 0.518688 0.733078 Zn\n0.413700 0.155018 0.715199 Zn\n0.628075 0.055657 0.329922 Zn\n0.555871 0.683860 0.700337 Zn\n0.209471 0.623578 0.860174 Zn\n0.558178 0.479849 0.490522 Zn\n0.708727 0.683167 0.188075 Zn\n0.708708 0.732662 0.359043 Zn\n0.381145 0.765910 0.125952 Zn\n0.747281 0.119693 0.813748 Zn\n0.019498 0.221429 0.015139 Zn\n0.956546 0.881463 0.477134 Zn\n0.162786 0.277305 0.665865 Zn\n0.765899 0.280986 0.254636 Zn\n0.839268 0.336894 0.986322 Zn\n0.507224 0.086336 0.561877 Zn\n0.774834 0.910573 0.669793 Zn\n0.303982 0.550244 0.545939 Zn\n0.521767 0.647780 0.944297 Zn\n0.378044 0.849247 0.815384 Zn\n0.875405 0.320984 0.742718 Zn\n0.566744 0.246954 0.651118 Zn\n0.498969 0.284150 0.341615 Zn\n0.855503 0.149528 0.041611 Zn\n0.921904 0.621990 0.496324 Zn\n0.161289 0.731467 0.462578 Zn\n0.268258 0.121375 0.482356 Zn\n0.268621 0.821768 0.987170 Zn\n0.972195 0.084968 0.662935 Zn\n0.249554 0.282123 0.204417 Zn\n0.454106 0.538641 0.185200 Zn\n0.141216 0.520857 0.125517 Zn\n0.410837 0.209715 0.022418 Zn\n0.227964 0.788640 0.290484 Zn\n0.948669 0.882003 0.899222 Zn\n0.801334 0.546373 0.740777 Zn\n0.239504 0.421295 0.435015 Zn\n0.399862 0.386083 0.974562 Zn\n0.176220 0.006392 0.106589 Zn\n0.955782 0.648889 0.233762 Zn\n0.029715 0.791055 0.037366 Zn\n0.913262 0.606199 0.947390 Zn\n0.972441 0.384364 0.227548 Zn\n0.232244 0.142757 0.871679 Zn\n0.789027 0.343357 0.499983 Zn\n0.953448 0.695645 0.688997 Zn\n0.847996 0.705234 0.815273 S\n0.750555 0.250559 0.647291 S\n0.294066 0.270758 0.778865 S\n0.982152 0.736637 0.384709 S\n0.899839 0.440938 0.861298 S\n0.260443 0.107137 0.221155 S\n0.368583 0.026470 0.852638 S\n0.660458 0.902529 0.406284 S\n0.852066 0.795840 0.576074 S\n0.876678 0.999433 0.775378 S\n0.514423 0.264580 0.166793 S\n0.173533 0.070517 0.342930 S\n0.210565 0.799670 0.810727 S\n0.627534 0.524683 0.766702 S\n0.645965 0.370616 0.389549 S\n0.112487 0.077127 0.961770 S\n0.907111 0.287044 0.373786 S\n0.535989 0.407952 0.108520 S\n0.088184 0.621529 -0.013591 S\n0.813963 0.512418 0.565601 S\n0.169308 0.274625 0.498343 S\n0.718681 0.217322 0.944416 S\n0.449153 0.410541 0.601220 S\n0.022346 0.224318 0.741329 S\n0.179189 0.550688 0.697470 S\n0.649905 0.532276 0.919765 S\n0.839893 0.046343 0.177096 S\n0.483309 0.119455 0.394245 S\n0.107896 0.864493 0.173963 S\n0.703900 0.127997 0.200359 S\n0.628051 0.650738 0.514389 S\n0.858652 0.684809 0.097063 S\n0.344917 0.031727 0.607521 S\n0.373035 0.543932 0.891834 S\n0.288018 0.607128 0.173577 S\n0.369934 0.881132 0.251791 S\n0.448758 0.575267 0.364952 S\n0.496883 0.704446 0.433675 S\n0.064534 0.521058 0.283127 S\n0.028520 0.544571 0.642904 S\n0.536141 0.784583 0.836103 S\n0.603864 0.031728 0.792985 S\n0.023431 0.028744 0.516544 S\n0.539262 0.679672 0.113908 S\n0.419898 0.037996 0.001493 S\n0.344348 0.376456 0.309644 S\n0.817948 0.401685 0.144137 S\n0.611580 0.964207 0.655837 S\n0.386908 0.671999 0.638359 S\n0.111039 0.342558 0.113866 S\n",
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{
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"structure_string": "Ba2 Ho2 Co4 O11\n1.0\n3.915668 0.000000 0.000000\n0.000000 7.678390 0.000000\n0.000000 0.000000 7.826372\nBa Ho Co O\n2 2 4 11\ndirect\n0.000000 0.000000 0.749831 Ba\n0.000000 0.000000 0.250169 Ba\n0.000000 0.500000 0.727532 Ho\n0.000000 0.500000 0.272468 Ho\n0.500000 0.744969 0.500000 Co\n0.500000 0.255031 0.500000 Co\n0.500000 0.739076 0.000000 Co\n0.500000 0.260924 0.000000 Co\n0.500000 0.694315 0.769940 O\n0.500000 0.694315 0.230060 O\n0.500000 0.305685 0.230060 O\n0.500000 0.305685 0.769940 O\n0.000000 0.280732 0.500000 O\n0.000000 0.719268 0.500000 O\n0.000000 0.316186 0.000000 O\n0.000000 0.683814 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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{
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{
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{
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"structure_string": "Ho2 Mn2 Fe2\n1.0\n-2.528315 2.584789 3.608178\n2.528315 -2.584789 3.608178\n2.528315 2.584789 -3.608178\nHo Mn Fe\n2 2 2\ndirect\n0.126501 0.876501 0.250000 Ho\n0.873499 0.123499 0.750000 Ho\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Fe-Ho-Mn",
"density": 9.70806528637555,
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"formula_full": "Ho2 Mn2 Fe2",
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"updated_at": "2021-11-28T01:34:34.032000Z",
"spacegroup": 74
},
{
"id": "mp-1203318",
"created_at": "2022-09-04T14:39:46.813678Z",
"structure_string": "La4 Se8 O36\n1.0\n9.393308 0.000000 0.000000\n0.000000 7.441223 0.000000\n0.000000 6.008455 12.017183\nLa Se O\n4 8 36\ndirect\n0.099635 0.692256 0.063802 La\n0.400365 0.692256 0.563802 La\n0.900365 0.307744 0.936198 La\n0.599635 0.307744 0.436198 La\n0.886933 0.910849 0.822257 Se\n0.613067 0.910849 0.322257 Se\n0.113067 0.089151 0.177743 Se\n0.386933 0.089151 0.677743 Se\n0.288479 0.480671 0.882592 Se\n0.211521 0.480671 0.382592 Se\n0.711521 0.519329 0.117408 Se\n0.788479 0.519329 0.617408 Se\n0.972490 0.997420 0.701328 O\n0.527510 0.997420 0.201328 O\n0.027510 0.002580 0.298672 O\n0.472490 0.002580 0.798672 O\n0.930264 0.660476 0.903184 O\n0.569736 0.660476 0.403184 O\n0.069736 0.339524 0.096816 O\n0.430264 0.339524 0.596816 O\n0.962772 0.002504 0.907143 O\n0.537228 0.002504 0.407143 O\n0.037228 0.997496 0.092857 O\n0.462772 0.997496 0.592857 O\n0.247401 0.667126 0.916862 O\n0.252599 0.667126 0.416862 O\n0.752599 0.332874 0.083138 O\n0.747401 0.332874 0.583138 O\n0.137666 0.381011 0.861649 O\n0.362334 0.381011 0.361649 O\n0.862334 0.618989 0.138351 O\n0.637666 0.618989 0.638351 O\n0.370634 0.586775 0.758535 O\n0.129366 0.586775 0.258535 O\n0.629366 0.413225 0.241465 O\n0.870634 0.413225 0.741465 O\n0.386380 0.303639 0.981154 O\n0.113620 0.303639 0.481154 O\n0.613620 0.696361 0.018846 O\n0.886380 0.696361 0.518846 O\n0.314861 0.448252 0.143848 O\n0.185139 0.448252 0.643848 O\n0.685139 0.551748 0.856152 O\n0.814861 0.551748 0.356152 O\n0.344799 0.887061 0.040464 O\n0.155201 0.887061 0.540464 O\n0.655201 0.112939 0.959536 O\n0.844799 0.112939 0.459536 O\n",
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"elements": [
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],
"chemical_system": "La-O-Se",
"density": 3.4858194650789374,
"density_atomic": 0.05714466355374705,
"volume": 839.9734465993296,
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"formula_full": "La4 Se8 O36",
"formula_reduced": "LaSe2O9",
"formula_anonymous": "AB2C9",
"energy": -281.88284888000004,
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"updated_at": "2021-11-28T01:34:34.030000Z",
"spacegroup": 14
},
{
"id": "mp-23131",
"created_at": "2022-09-04T14:39:11.952787Z",
"structure_string": "Sr8 B4 N8 Cl4\n1.0\n4.203373 0.000000 0.000000\n0.000000 9.280965 0.000000\n0.000000 0.000000 12.539531\nSr B N Cl\n8 4 8 4\ndirect\n0.250000 0.883533 0.587905 Sr\n0.250000 0.616467 0.087905 Sr\n0.750000 0.383533 0.912095 Sr\n0.750000 0.116467 0.412095 Sr\n0.750000 0.940149 0.829137 Sr\n0.250000 0.059851 0.170863 Sr\n0.250000 0.440149 0.670863 Sr\n0.750000 0.559851 0.329137 Sr\n0.750000 0.328144 0.166286 B\n0.250000 0.671856 0.833714 B\n0.250000 0.828144 0.333714 B\n0.750000 0.171856 0.666286 B\n0.750000 0.301254 0.714450 N\n0.250000 0.698746 0.285550 N\n0.250000 0.801254 0.785550 N\n0.750000 0.461868 0.122595 N\n0.750000 0.038132 0.622595 N\n0.250000 0.961868 0.377405 N\n0.250000 0.538132 0.877405 N\n0.750000 0.198746 0.214450 N\n0.750000 0.855047 0.061697 Cl\n0.250000 0.355047 0.438303 Cl\n0.250000 0.144953 0.938303 Cl\n0.750000 0.644953 0.561697 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"B",
"N",
"Cl"
],
"chemical_system": "B-Cl-N-Sr",
"density": 3.387954480054611,
"density_atomic": 0.049061280955345545,
"volume": 489.1841291678513,
"volume_molar": 12.274732014195093,
"formula_full": "Sr8 B4 N8 Cl4",
"formula_reduced": "Sr2BN2Cl",
"formula_anonymous": "ABC2D2",
"energy": -155.3487252,
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"band_gap": 2.7508,
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"updated_at": "2021-11-28T01:34:34.028000Z",
"spacegroup": 62
},
{
"id": "mp-866714",
"created_at": "2022-09-04T14:39:29.654089Z",
"structure_string": "La12 Ni4 Br12\n1.0\n-6.113339 6.113339 5.808900\n6.113339 -6.113339 5.808900\n6.113339 6.113339 -5.808900\nLa Ni Br\n12 4 12\ndirect\n0.387571 0.612429 0.000000 La\n0.612429 0.387571 0.000000 La\n0.637571 0.137571 0.275143 La\n0.862429 0.362429 0.724857 La\n0.407628 0.402222 0.262995 La\n0.139227 0.144634 0.737005 La\n0.110773 0.347778 0.505406 La\n0.842372 0.605366 0.494594 La\n0.597778 0.592372 0.737005 La\n0.855366 0.860773 0.262995 La\n0.652222 0.889227 0.494594 La\n0.394634 0.157628 0.505406 La\n0.626962 0.626962 0.253923 Ni\n0.373038 0.373038 0.746077 Ni\n0.876962 0.123038 0.500000 Ni\n0.623038 0.376962 0.500000 Ni\n0.366040 0.633960 0.500000 Br\n0.133960 0.866040 0.500000 Br\n0.116040 0.116040 0.232080 Br\n0.883960 0.883960 0.767920 Br\n0.891565 0.636661 0.000953 Br\n0.635708 0.890611 0.999047 Br\n0.614292 0.113339 0.754903 Br\n0.358435 0.859389 0.245097 Br\n0.363339 0.108435 0.999047 Br\n0.109389 0.364292 0.000953 Br\n0.886661 0.385708 0.245097 Br\n0.140611 0.641565 0.754903 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ni",
"Br"
],
"chemical_system": "Br-La-Ni",
"density": 5.469885839927629,
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"volume": 868.3820742397168,
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"formula_full": "La12 Ni4 Br12",
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"formula_anonymous": "AB3C3",
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"updated_at": "2021-11-28T01:34:34.027000Z",
"spacegroup": 98
}
]
}