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{
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{
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{
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"structure_string": "Ce4 Se8\n1.0\n5.233649 0.000000 0.000000\n0.000000 5.607680 0.000000\n0.000000 0.013354 10.620254\nCe Se\n4 8\ndirect\n0.250000 0.758676 0.864400 Ce\n0.750000 0.241324 0.135600 Ce\n0.750000 0.256366 0.631881 Ce\n0.250000 0.743634 0.368119 Ce\n0.250000 0.257952 0.931986 Se\n0.750000 0.742048 0.068014 Se\n0.750000 0.763542 0.746879 Se\n0.250000 0.236458 0.253121 Se\n0.250000 0.507172 0.613578 Se\n0.750000 0.492828 0.386422 Se\n0.250000 0.014958 0.610326 Se\n0.750000 0.985042 0.389674 Se\n",
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{
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{
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"created_at": "2022-09-04T14:40:13.427875Z",
"structure_string": "Ta2 Cr1 Tc1\n1.0\n-4.905266 5.464189 8.270153\n4.905266 -5.464189 8.270153\n4.905266 5.464189 -8.270153\nTa Cr Tc\n2 1 1\ndirect\n0.000000 0.271139 0.271139 Ta\n0.000000 0.728861 0.728861 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-849574",
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"structure_string": "Li2 Fe16 F66\n1.0\n8.793302 0.000273 -0.000159\n-4.396414 7.614813 0.000319\n-0.000375 0.000650 18.584750\nLi Fe F\n2 16 66\ndirect\n0.333321 0.666670 0.068798 Li\n0.666679 0.333348 0.568798 Li\n0.006882 0.670765 0.250283 Fe\n0.008155 0.342949 0.876685 Fe\n0.334776 0.991809 0.876762 Fe\n0.999917 0.999961 0.994233 Fe\n0.000083 0.000044 0.494233 Fe\n0.333296 0.666645 0.631283 Fe\n0.329366 0.336022 0.250252 Fe\n0.336051 0.329202 0.750303 Fe\n0.663949 0.993150 0.250303 Fe\n0.656899 0.665161 0.876707 Fe\n0.665224 0.657033 0.376762 Fe\n0.343101 0.008261 0.376707 Fe\n0.666704 0.333349 0.131283 Fe\n0.993118 0.663884 0.750283 Fe\n0.670634 0.006657 0.750252 Fe\n0.991845 0.334795 0.376685 Fe\n0.072296 0.879278 0.043833 F\n0.072502 0.857606 0.197620 F\n0.118938 0.926931 0.432110 F\n0.139112 0.867592 0.810536 F\n0.206839 0.806827 0.319210 F\n0.075021 0.546927 0.810693 F\n0.123692 0.593442 0.196765 F\n0.213155 0.741350 0.692662 F\n0.249435 0.798907 0.930113 F\n0.109596 0.519509 0.431667 F\n0.139909 0.545412 0.581773 F\n0.409890 0.890517 0.431665 F\n0.073121 0.191974 0.432098 F\n0.405506 0.860044 0.581789 F\n0.201018 0.450438 0.930113 F\n0.132376 0.271561 0.810547 F\n0.472074 0.925046 0.810632 F\n0.193343 0.399984 0.319123 F\n0.469783 0.876384 0.196779 F\n0.120691 0.193016 0.043842 F\n0.142732 0.215136 0.197649 F\n0.258714 0.471830 0.692683 F\n0.528217 0.786916 0.692694 F\n0.192997 0.120680 0.543835 F\n0.214908 0.142456 0.697613 F\n0.406541 0.530087 0.196801 F\n0.191929 0.073115 0.932111 F\n0.454581 0.594545 0.581796 F\n0.549548 0.750451 0.930087 F\n0.480476 0.590077 0.431704 F\n0.453018 0.528101 0.810705 F\n0.599974 0.793343 0.319143 F\n0.271531 0.132395 0.310539 F\n0.400026 0.193370 0.819143 F\n0.728469 0.860864 0.810539 F\n0.527926 0.452973 0.310632 F\n0.785092 0.927548 0.197613 F\n0.530217 0.406602 0.696779 F\n0.807003 0.927683 0.043835 F\n0.471783 0.258699 0.192694 F\n0.450452 0.200903 0.430087 F\n0.590110 0.480628 0.931665 F\n0.594494 0.454539 0.081789 F\n0.808071 0.881187 0.432111 F\n0.519524 0.109601 0.931704 F\n0.881062 0.807994 0.932110 F\n0.545419 0.139964 0.081796 F\n0.750565 0.549472 0.430113 F\n0.860888 0.728482 0.310536 F\n0.546982 0.075083 0.310705 F\n0.793161 0.599988 0.819210 F\n0.593460 0.123547 0.696801 F\n0.927704 0.806982 0.543833 F\n0.927498 0.785104 0.697620 F\n0.786845 0.528195 0.192662 F\n0.741286 0.213115 0.192683 F\n0.876308 0.469750 0.696765 F\n0.860091 0.405503 0.081773 F\n0.798982 0.249420 0.430113 F\n0.890404 0.409914 0.931667 F\n0.924979 0.471906 0.310693 F\n0.806657 0.206640 0.819123 F\n0.867624 0.139185 0.310547 F\n0.857268 0.072405 0.697649 F\n0.879309 0.072324 0.543842 F\n0.926879 0.118853 0.932098 F\n",
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{
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"structure_string": "Co4 Cu2 Ge4\n1.0\n3.864764 0.000000 0.000000\n0.000000 5.017527 0.000000\n0.000000 0.000000 6.684388\nCo Cu Ge\n4 2 4\ndirect\n0.500000 0.750000 0.160476 Co\n0.500000 0.250000 0.839524 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.750000 0.377993 Ge\n0.000000 0.250000 0.622007 Ge\n0.500000 0.750000 0.804214 Ge\n0.500000 0.250000 0.195786 Ge\n",
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{
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"structure_string": "Cu8 H16 C16 O32\n1.0\n6.765617 0.000000 0.000000\n0.000000 11.480530 0.000000\n0.000000 0.000000 12.120118\nCu H C O\n8 16 16 32\ndirect\n0.705181 0.887046 0.480168 Cu\n0.705181 0.387046 0.019832 Cu\n0.794819 0.887046 0.980168 Cu\n0.205181 0.112954 0.019832 Cu\n0.205181 0.612954 0.480168 Cu\n0.794819 0.387046 0.519832 Cu\n0.294819 0.112954 0.519832 Cu\n0.294819 0.612954 0.980168 Cu\n0.481020 0.828855 0.212239 H\n0.481020 0.328855 0.287761 H\n0.981020 0.671145 0.212239 H\n0.518980 0.671145 0.712239 H\n0.018980 0.828855 0.712239 H\n0.518980 0.171145 0.787761 H\n0.562936 0.656016 0.416343 H\n0.937064 0.656016 0.916343 H\n0.562936 0.156016 0.083657 H\n0.981020 0.171145 0.287761 H\n0.437064 0.843984 0.916343 H\n0.062936 0.343984 0.083657 H\n0.437064 0.343984 0.583657 H\n0.062936 0.843984 0.416343 H\n0.018980 0.328855 0.787761 H\n0.937064 0.156016 0.583657 H\n0.162355 0.612699 0.320898 C\n0.662355 0.887301 0.320898 C\n0.181171 0.855847 0.477959 C\n0.337645 0.612699 0.820898 C\n0.662355 0.387301 0.179102 C\n0.837645 0.887301 0.820898 C\n0.162355 0.112699 0.179102 C\n0.181171 0.355847 0.022041 C\n0.681171 0.144153 0.022041 C\n0.681171 0.644153 0.477959 C\n0.818829 0.644153 0.977959 C\n0.818829 0.144153 0.522041 C\n0.318829 0.355847 0.522041 C\n0.837645 0.387301 0.679102 C\n0.318829 0.855847 0.977959 C\n0.337645 0.112699 0.679102 C\n0.523048 0.310503 0.211942 O\n0.523048 0.810503 0.288058 O\n0.742157 0.045287 0.511529 O\n0.742157 0.545287 0.988471 O\n0.763241 0.732879 0.034012 O\n0.744044 0.456809 0.240106 O\n0.242157 0.954713 0.988471 O\n0.236759 0.767121 0.534012 O\n0.255956 0.043191 0.740106 O\n0.263241 0.267121 0.465988 O\n0.736759 0.232879 0.965988 O\n0.476952 0.189497 0.711942 O\n0.257843 0.454713 0.011529 O\n0.476952 0.689497 0.788058 O\n0.755956 0.956809 0.759894 O\n0.744044 0.956809 0.259894 O\n0.236759 0.267121 0.965988 O\n0.976952 0.810503 0.788058 O\n0.255956 0.543191 0.759894 O\n0.257843 0.954713 0.488471 O\n0.736759 0.732879 0.534012 O\n0.757843 0.545287 0.488471 O\n0.244044 0.543191 0.259894 O\n0.263241 0.767121 0.034012 O\n0.242157 0.454713 0.511529 O\n0.757843 0.045287 0.011529 O\n0.755956 0.456809 0.740106 O\n0.023048 0.689497 0.288058 O\n0.023048 0.189497 0.211942 O\n0.244044 0.043191 0.240106 O\n0.763241 0.232879 0.465988 O\n0.976952 0.310503 0.711942 O\n",
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{
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"formula_full": "K4 Sb4 P4 O16 F8",
"formula_reduced": "KSbP(O2F)2",
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"updated_at": "2021-11-28T01:34:50.016000Z",
"spacegroup": 14
},
{
"id": "mp-1395974",
"created_at": "2022-09-04T14:40:13.526223Z",
"structure_string": "Al1 V1 O3\n1.0\n3.822983 0.000000 0.000000\n0.000000 3.822983 0.000000\n0.000000 0.000000 3.822983\nAl V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Al-O-V",
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"density_atomic": 0.08948760889645875,
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"formula_full": "Al1 V1 O3",
"formula_reduced": "AlVO3",
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"updated_at": "2021-11-28T01:34:49.560000Z",
"spacegroup": 221
},
{
"id": "mp-1176223",
"created_at": "2022-09-04T14:40:12.800193Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.956443 0.000000 0.000000\n-0.121852 5.099650 0.000000\n-1.111726 -1.248755 19.177730\nLi Mn Co O\n9 2 5 16\ndirect\n0.007299 0.618449 0.870956 Li\n0.508765 0.730088 0.748852 Li\n0.990484 0.876351 0.624591 Li\n0.495031 0.002730 0.500808 Li\n0.000370 0.126908 0.376587 Li\n0.502848 0.248917 0.250070 Li\n0.998811 0.374152 0.125415 Li\n0.497053 0.508631 0.001703 Li\n0.986411 0.266214 0.750821 Li\n0.006946 0.996981 0.000375 Mn\n0.507127 0.131017 0.870234 Mn\n0.490620 0.372626 0.628951 Co\n0.002106 0.491227 0.500834 Co\n0.514634 0.615947 0.376291 Co\n0.002576 0.756901 0.250754 Co\n0.486790 0.878505 0.126227 Co\n0.539920 0.835058 0.937493 O\n0.983149 0.962037 0.818923 O\n0.498718 0.097539 0.677291 O\n0.019608 0.213278 0.562558 O\n0.534860 0.320178 0.440607 O\n0.016563 0.453748 0.315686 O\n0.497026 0.594631 0.188977 O\n0.026070 0.702071 0.064017 O\n0.494335 0.417470 0.817586 O\n0.963664 0.557940 0.681594 O\n0.466586 0.650110 0.562897 O\n0.999750 0.780448 0.437993 O\n0.502251 0.919526 0.309602 O\n0.955504 0.051676 0.184913 O\n0.473258 0.166812 0.063954 O\n0.030873 0.281840 0.932436 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152228011995484,
"density_atomic": 0.1106733096403585,
"volume": 289.13927038042397,
"volume_molar": 5.441366829608162,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.04299165,
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"band_gap": 0.2452,
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"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 1
},
{
"id": "mp-567718",
"created_at": "2022-09-04T14:40:13.767798Z",
"structure_string": "K6 Ti6 Br18\n1.0\n6.699908 -11.604581 0.000000\n6.699908 11.604581 0.000000\n0.000000 0.000000 5.928911\nK Ti Br\n6 6 18\ndirect\n0.356728 0.999092 0.521713 K\n0.642364 0.643272 0.521713 K\n0.999092 0.642364 0.021713 K\n0.000908 0.357636 0.521713 K\n0.643272 0.000908 0.021713 K\n0.357636 0.356728 0.021713 K\n0.333333 0.666667 0.802233 Ti\n0.333333 0.666667 0.241134 Ti\n0.666667 0.333333 0.302233 Ti\n0.000000 0.000000 0.017242 Ti\n0.000000 0.000000 0.517242 Ti\n0.666667 0.333333 0.741134 Ti\n0.332105 0.838050 0.020787 Br\n0.667895 0.161950 0.520787 Br\n0.504284 0.171932 0.022401 Br\n0.495716 0.828068 0.522401 Br\n0.191350 0.096264 0.767429 Br\n0.828068 0.332353 0.022401 Br\n0.494055 0.332105 0.520787 Br\n0.505945 0.667895 0.020787 Br\n0.096264 0.904914 0.267429 Br\n0.171932 0.667647 0.522401 Br\n0.808650 0.903736 0.267429 Br\n0.161950 0.494055 0.020787 Br\n0.095086 0.191350 0.267429 Br\n0.903736 0.095086 0.767429 Br\n0.838050 0.505945 0.520787 Br\n0.904914 0.808650 0.767429 Br\n0.667647 0.495716 0.022401 Br\n0.332353 0.504284 0.522401 Br\n",
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],
"chemical_system": "Br-K-Ti",
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"volume": 921.9412147481581,
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"formula_full": "K6 Ti6 Br18",
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}
]
}