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{
"id": "mp-680136",
"created_at": "2022-09-04T14:39:26.965172Z",
"structure_string": "Cd26 In52 Se108\n1.0\n17.512644 0.000000 0.000000\n0.000000 17.519995 0.000000\n0.000000 0.000000 18.372310\nCd In Se\n26 52 108\ndirect\n0.833858 0.333456 0.166288 Cd\n0.001384 0.834074 0.835492 Cd\n0.666142 0.833456 0.833712 Cd\n0.500086 0.333406 0.498805 Cd\n0.666698 0.167346 0.834165 Cd\n0.334557 0.501369 0.834776 Cd\n0.333858 0.166544 0.833712 Cd\n0.498616 0.334074 0.164508 Cd\n0.665443 0.498631 0.834776 Cd\n0.000086 0.166594 0.501195 Cd\n0.998616 0.165926 0.835492 Cd\n0.333302 0.832654 0.834165 Cd\n0.165443 0.001369 0.165224 Cd\n0.166142 0.666544 0.166288 Cd\n0.500000 0.000000 0.165828 Cd\n0.500000 0.000000 0.498898 Cd\n0.834557 0.998631 0.165224 Cd\n0.833302 0.667346 0.165835 Cd\n0.000000 0.500000 0.501102 Cd\n0.500000 0.500000 0.000141 Cd\n0.999914 0.833406 0.501195 Cd\n0.166698 0.332654 0.165835 Cd\n0.499914 0.666594 0.498805 Cd\n0.000000 0.000000 0.999859 Cd\n0.501384 0.665926 0.164508 Cd\n0.000000 0.500000 0.834172 Cd\n0.830442 0.834251 0.666041 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Se\n0.574260 0.074371 0.911619 Se\n0.255242 0.755321 0.577233 Se\n0.755242 0.744679 0.422767 Se\n0.908808 0.923494 0.754808 Se\n0.406773 0.759182 0.421860 Se\n0.258109 0.758711 0.243654 Se\n0.091329 0.409506 0.754261 Se\n0.740944 0.759102 0.088090 Se\n0.241315 0.407630 0.911289 Se\n0.254107 0.086919 0.577069 Se\n0.925783 0.092474 0.244119 Se\n0.906773 0.740818 0.578140 Se\n0.592827 0.573976 0.421499 Se\n0.405786 0.425266 0.090158 Se\n0.759056 0.259102 0.911910 Se\n0.594214 0.574734 0.090158 Se\n0.593112 0.425888 0.578560 Se\n0.240944 0.740898 0.911910 Se\n0.755055 0.078238 0.422891 Se\n0.092407 0.592423 0.911531 Se\n0.074217 0.907526 0.244119 Se\n0.091088 0.742452 0.754098 Se\n0.406888 0.574112 0.578560 Se\n0.574129 0.740774 0.911623 Se\n0.092827 0.926024 0.578501 Se\n0.092554 0.258959 0.911283 Se\n0.741315 0.092370 0.088711 Se\n0.092889 0.592634 0.577913 Se\n0.245893 0.586919 0.422931 Se\n0.406811 0.241082 0.578270 Se\n0.425303 0.594108 0.910157 Se\n",
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"elements": [
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"chemical_system": "Cd-In-Se",
"density": 5.131806507604155,
"density_atomic": 0.032996166182298975,
"volume": 5637.018524284831,
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"formula_full": "Cd26 In52 Se108",
"formula_reduced": "Cd13(In13Se27)2",
"formula_anonymous": "A13B26C54",
"energy": -691.27940728,
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"updated_at": "2021-11-28T01:34:39.234000Z",
"spacegroup": 18
},
{
"id": "mp-530670",
"created_at": "2022-09-04T14:41:54.839478Z",
"structure_string": "Li34 Y13 Sb26\n1.0\n2.257972 -3.910922 0.000000\n2.257972 3.910922 0.000000\n0.000000 0.000000 92.959423\nLi Y Sb\n34 13 26\ndirect\n0.000000 0.000000 0.117305 Li\n0.000000 0.000000 0.348146 Li\n0.000000 0.000000 0.576887 Li\n0.000000 0.000000 0.808703 Li\n0.000000 0.000000 0.036848 Li\n0.000000 0.000000 0.193857 Li\n0.333333 0.666667 0.050799 Li\n0.000000 0.000000 0.269003 Li\n0.333333 0.666667 0.280489 Li\n0.000000 0.000000 0.421922 Li\n0.333333 0.666667 0.433935 Li\n0.333333 0.666667 0.511311 Li\n0.333333 0.666667 0.588376 Li\n0.000000 0.000000 0.653916 Li\n0.000000 0.000000 0.731195 Li\n0.333333 0.666667 0.665343 Li\n0.333333 0.666667 0.742528 Li\n0.333333 0.666667 0.820037 Li\n0.333333 0.666667 0.973257 Li\n0.666667 0.333333 0.180078 Li\n0.666667 0.333333 0.334435 Li\n0.666667 0.333333 0.410822 Li\n0.666667 0.333333 0.103518 Li\n0.666667 0.333333 0.257306 Li\n0.666667 0.333333 0.488303 Li\n0.666667 0.333333 0.565470 Li\n0.666667 0.333333 0.642418 Li\n0.666667 0.333333 0.873289 Li\n0.666667 0.333333 0.719497 Li\n0.666667 0.333333 0.796558 Li\n0.000000 0.000000 0.887202 Li\n0.666667 0.333333 0.950352 Li\n0.000000 0.000000 0.499628 Li\n0.000000 0.000000 0.961725 Li\n0.000000 0.000000 0.001037 Y\n0.000000 0.000000 0.077243 Y\n0.000000 0.000000 0.153099 Y\n0.000000 0.000000 0.307798 Y\n0.000000 0.000000 0.538364 Y\n0.000000 0.000000 0.615382 Y\n0.000000 0.000000 0.846825 Y\n0.000000 0.000000 0.229672 Y\n0.000000 0.000000 0.461059 Y\n0.000000 0.000000 0.692441 Y\n0.000000 0.000000 0.922653 Y\n0.000000 0.000000 0.383538 Y\n0.000000 0.000000 0.769639 Y\n0.333333 0.666667 0.020381 Sb\n0.333333 0.666667 0.096170 Sb\n0.333333 0.666667 0.171880 Sb\n0.333333 0.666667 0.249195 Sb\n0.333333 0.666667 0.326351 Sb\n0.333333 0.666667 0.403205 Sb\n0.333333 0.666667 0.480474 Sb\n0.333333 0.666667 0.557589 Sb\n0.333333 0.666667 0.634539 Sb\n0.333333 0.666667 0.711591 Sb\n0.333333 0.666667 0.788652 Sb\n0.333333 0.666667 0.865141 Sb\n0.333333 0.666667 0.942199 Sb\n0.666667 0.333333 0.058591 Sb\n0.666667 0.333333 0.133846 Sb\n0.666667 0.333333 0.210399 Sb\n0.666667 0.333333 0.288174 Sb\n0.666667 0.333333 0.364697 Sb\n0.666667 0.333333 0.441939 Sb\n0.666667 0.333333 0.519192 Sb\n0.666667 0.333333 0.596187 Sb\n0.666667 0.333333 0.673175 Sb\n0.666667 0.333333 0.750271 Sb\n0.666667 0.333333 0.827115 Sb\n0.666667 0.333333 0.903550 Sb\n0.666667 0.333333 0.981444 Sb\n",
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{
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"created_at": "2022-09-04T14:42:28.052008Z",
"structure_string": "Ta24 Cu13 O72\n1.0\n7.595537 0.000000 0.000000\n0.000000 10.752903 0.000000\n0.000000 5.287284 16.124243\nTa Cu O\n24 13 72\ndirect\n0.251494 0.083818 0.330885 Ta\n0.254018 0.415951 0.667078 Ta\n0.255210 0.749693 0.999462 Ta\n0.254945 0.416032 0.165610 Ta\n0.254366 0.916526 0.166457 Ta\n0.251442 0.747030 0.499417 Ta\n0.251442 0.252970 0.500583 Ta\n0.254366 0.083474 0.833543 Ta\n0.254945 0.583968 0.834390 Ta\n0.255210 0.250307 0.000538 Ta\n0.254018 0.584049 0.332922 Ta\n0.251494 0.916182 0.669115 Ta\n0.748506 0.083818 0.330885 Ta\n0.745982 0.415951 0.667078 Ta\n0.744790 0.749693 0.999462 Ta\n0.745055 0.416032 0.165610 Ta\n0.745634 0.916526 0.166457 Ta\n0.748558 0.747030 0.499417 Ta\n0.745634 0.083474 0.833543 Ta\n0.748558 0.252970 0.500583 Ta\n0.745055 0.583968 0.834390 Ta\n0.744790 0.250307 0.000538 Ta\n0.745982 0.584049 0.332922 Ta\n0.748506 0.916182 0.669115 Ta\n0.000000 0.167595 0.165431 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.665925 0.166742 Cu\n0.000000 0.832405 0.834569 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.334075 0.833258 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.334103 0.333108 Cu\n0.500000 0.665897 0.666892 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.833419 0.333085 Cu\n0.000000 0.166581 0.666915 Cu\n0.000000 0.222124 0.041707 O\n0.000000 0.350125 0.171830 O\n0.000000 0.685989 0.505466 O\n0.000000 0.887974 0.708491 O\n0.000000 0.016526 0.836883 O\n0.000000 0.777876 0.958293 O\n0.182227 0.540111 0.230226 O\n0.181979 0.792484 0.104222 O\n0.182493 0.874899 0.562665 O\n0.182493 0.125101 0.437335 O\n0.181979 0.207516 0.895778 O\n0.182227 0.459889 0.769774 O\n0.186857 0.562443 0.062883 O\n0.187010 0.770482 0.270933 O\n0.186346 0.896151 0.396151 O\n0.186346 0.103849 0.603849 O\n0.187010 0.229518 0.729067 O\n0.186857 0.437557 0.937117 O\n0.299406 0.304397 0.097644 O\n0.301391 0.639130 0.431307 O\n0.301811 0.971690 0.763413 O\n0.301811 0.028310 0.236587 O\n0.301391 0.360870 0.568693 O\n0.299406 0.695603 0.902356 O\n0.305762 0.060387 0.060645 O\n0.307820 0.271238 0.272994 O\n0.307518 0.393580 0.394859 O\n0.307518 0.606420 0.605141 O\n0.307820 0.728762 0.727006 O\n0.305762 0.939613 0.939355 O\n0.500000 0.728913 0.033532 O\n0.500000 0.604368 0.301234 O\n0.500000 0.058105 0.375610 O\n0.500000 0.467334 0.164208 O\n0.500000 0.866237 0.170447 O\n0.500000 0.814784 0.497455 O\n0.500000 0.185216 0.502545 O\n0.500000 0.941895 0.624390 O\n0.500000 0.395632 0.698766 O\n0.500000 0.133763 0.829553 O\n0.500000 0.271087 0.966468 O\n0.500000 0.532666 0.835792 O\n0.694238 0.060387 0.060645 O\n0.692180 0.271238 0.272994 O\n0.692482 0.393580 0.394859 O\n0.692482 0.606420 0.605141 O\n0.692180 0.728762 0.727006 O\n0.694238 0.939613 0.939355 O\n0.700594 0.304397 0.097644 O\n0.698609 0.639130 0.431307 O\n0.698189 0.028310 0.236587 O\n0.698189 0.971690 0.763413 O\n0.698609 0.360870 0.568693 O\n0.700594 0.695603 0.902356 O\n0.813143 0.562443 0.062883 O\n0.812990 0.770482 0.270933 O\n0.813654 0.896151 0.396151 O\n0.813654 0.103849 0.603849 O\n0.812990 0.229518 0.729067 O\n0.813143 0.437557 0.937117 O\n0.817773 0.540111 0.230226 O\n0.818021 0.792484 0.104222 O\n0.817507 0.874899 0.562665 O\n0.818021 0.207516 0.895778 O\n0.817507 0.125101 0.437335 O\n0.817773 0.459889 0.769774 O\n0.000000 0.555509 0.376579 O\n0.000000 0.983474 0.163117 O\n0.000000 0.112026 0.291509 O\n0.000000 0.314011 0.494534 O\n0.000000 0.444491 0.623421 O\n0.000000 0.649875 0.828170 O\n",
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{
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"id": "mp-530165",
"created_at": "2022-09-04T14:44:30.111303Z",
"structure_string": "Li13 Ti22 O48\n1.0\n2.987096 15.511543 0.000000\n-2.987096 15.511543 0.000000\n0.000000 3.441197 9.752760\nLi Ti O\n13 22 48\ndirect\n0.500078 0.500078 0.497791 Li\n0.459457 0.459457 0.209098 Li\n0.834161 0.834161 0.830205 Li\n0.791058 0.791058 0.544535 Li\n0.958729 0.958729 0.709461 Li\n0.166298 0.166298 0.164791 Li\n0.334094 0.334094 0.333536 Li\n0.123976 0.123976 0.877102 Li\n0.291272 0.291272 0.041058 Li\n0.312513 0.312513 0.687391 Li\n0.624095 0.624095 0.378243 Li\n0.666468 0.666468 0.666092 Li\n0.062704 0.062704 0.437886 Li\n0.148183 0.638855 0.524762 Ti\n0.898120 0.898120 0.266979 Ti\n0.980970 0.980970 0.359719 Ti\n0.648678 0.144340 0.019669 Ti\n0.476712 0.986516 0.849589 Ti\n0.638855 0.148183 0.524762 Ti\n0.393621 0.393621 0.771486 Ti\n0.231056 0.231056 0.604233 Ti\n0.479740 0.479740 0.857900 Ti\n0.978117 0.479730 0.356163 Ti\n0.819274 0.305254 0.193485 Ti\n0.144340 0.648678 0.019669 Ti\n0.986516 0.476712 0.849589 Ti\n0.727956 0.727956 0.106186 Ti\n0.561676 0.561676 0.936596 Ti\n0.645797 0.645797 0.017369 Ti\n0.812694 0.812694 0.186985 Ti\n0.307220 0.816787 0.683179 Ti\n0.479730 0.978117 0.356163 Ti\n0.305254 0.819274 0.193485 Ti\n0.143653 0.143653 0.516580 Ti\n0.816787 0.307220 0.683179 Ti\n0.156401 0.713891 0.323149 O\n0.860207 0.860207 0.475726 O\n0.936165 0.936165 0.545514 O\n0.713891 0.156401 0.323149 O\n0.657323 0.213673 0.823654 O\n0.593026 0.127336 0.716471 O\n0.497730 0.032278 0.658248 O\n0.193682 0.193682 0.806914 O\n0.360305 0.360305 0.484193 O\n0.360172 0.360172 0.971676 O\n0.435318 0.435318 0.048425 O\n0.431199 0.431199 0.567826 O\n0.264892 0.264892 0.890636 O\n0.213673 0.657323 0.823654 O\n0.032278 0.497730 0.658248 O\n0.127336 0.593026 0.716471 O\n0.825248 0.379489 0.989779 O\n0.912097 0.466895 0.051731 O\n0.079924 0.632572 0.219111 O\n0.992520 0.544639 0.156838 O\n0.856198 0.856198 0.993291 O\n0.693683 0.693683 0.306986 O\n0.528280 0.528280 0.136181 O\n0.929707 0.929707 0.069652 O\n0.689175 0.689175 0.830026 O\n0.764831 0.764831 0.900623 O\n0.602183 0.602183 0.214949 O\n0.768629 0.768629 0.381429 O\n0.379489 0.825248 0.989779 O\n0.544639 0.992520 0.156838 O\n0.466895 0.912097 0.051731 O\n0.632572 0.079924 0.219111 O\n0.254902 0.786548 0.378479 O\n0.336861 0.871869 0.497023 O\n0.411632 0.968617 0.550684 O\n0.023786 0.023786 0.164764 O\n0.026920 0.026920 0.651464 O\n0.265088 0.265088 0.402632 O\n0.098769 0.098769 0.222445 O\n0.189340 0.189340 0.326760 O\n0.102252 0.102252 0.714485 O\n0.871869 0.336861 0.497023 O\n0.786548 0.254902 0.378479 O\n0.968617 0.411632 0.550684 O\n0.741393 0.306406 0.881715 O\n0.523424 0.523424 0.657651 O\n0.597827 0.597827 0.737269 O\n0.306406 0.741393 0.881715 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.5116505305608867,
"density_atomic": 0.09183672296313458,
"volume": 903.7778932216272,
"volume_molar": 6.5574429985022755,
"formula_full": "Li13 Ti22 O48",
"formula_reduced": "Li13Ti22O48",
"formula_anonymous": "A13B22C48",
"energy": -705.25520233,
"energy_per_atom": -8.497050630481928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -672.2792023300001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4712459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.775000Z",
"spacegroup": 8
}
]
}