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{
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{
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"structure_string": "Li8 Nd4 N20 O60\n1.0\n9.043261 0.000000 0.000000\n0.000000 10.622231 0.000000\n0.000000 0.000000 11.841504\nLi Nd N O\n8 4 20 60\ndirect\n0.116883 0.228109 0.321044 Li\n0.883117 0.771891 0.678956 Li\n0.883117 0.771891 0.321044 Li\n0.383117 0.728109 0.178956 Li\n0.116883 0.228109 0.678956 Li\n0.616883 0.271891 0.821044 Li\n0.616883 0.271891 0.178956 Li\n0.383117 0.728109 0.821044 Li\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.260080 N\n0.000000 0.000000 0.739920 N\n0.500000 0.500000 0.239920 N\n0.500000 0.500000 0.760080 N\n0.174756 0.249101 0.000000 N\n0.825244 0.750899 0.000000 N\n0.325244 0.749101 0.500000 N\n0.674756 0.250899 0.500000 N\n0.399974 0.154945 0.291357 N\n0.600026 0.845055 0.708643 N\n0.600026 0.845055 0.291357 N\n0.100026 0.654945 0.208643 N\n0.399974 0.154945 0.708643 N\n0.899974 0.345055 0.791357 N\n0.899974 0.345055 0.208643 N\n0.100026 0.654945 0.791357 N\n0.706365 0.146833 0.000000 N\n0.293635 0.853167 0.000000 N\n0.793635 0.646833 0.500000 N\n0.206365 0.353167 0.500000 N\n0.311956 0.112444 0.368104 O\n0.688044 0.887556 0.631896 O\n0.688044 0.887556 0.368104 O\n0.188044 0.612444 0.131896 O\n0.311956 0.112444 0.631896 O\n0.811956 0.387556 0.868104 O\n0.811956 0.387556 0.131896 O\n0.188044 0.612444 0.868104 O\n0.030499 0.247203 0.000000 O\n0.969501 0.752797 0.000000 O\n0.469501 0.747203 0.500000 O\n0.530499 0.252797 0.500000 O\n0.036487 0.374354 0.201369 O\n0.963513 0.625646 0.798631 O\n0.963513 0.625646 0.201369 O\n0.463513 0.874354 0.298631 O\n0.036487 0.374354 0.798631 O\n0.536487 0.125646 0.701369 O\n0.536487 0.125646 0.298631 O\n0.463513 0.874354 0.701369 O\n0.240572 0.145939 0.000000 O\n0.759428 0.854061 0.000000 O\n0.259428 0.645939 0.500000 O\n0.740572 0.354061 0.500000 O\n0.597019 0.219968 0.000000 O\n0.402981 0.780032 0.000000 O\n0.902981 0.719968 0.500000 O\n0.097019 0.280032 0.500000 O\n0.000000 0.000000 0.363635 O\n0.000000 0.000000 0.636365 O\n0.500000 0.500000 0.136365 O\n0.500000 0.500000 0.863635 O\n0.237540 0.354170 0.000000 O\n0.762460 0.645830 0.000000 O\n0.262460 0.854170 0.500000 O\n0.737540 0.145830 0.500000 O\n0.264267 0.389401 0.407637 O\n0.735733 0.610599 0.592363 O\n0.735733 0.610599 0.407637 O\n0.235733 0.889401 0.092363 O\n0.264267 0.389401 0.592363 O\n0.764267 0.110599 0.907637 O\n0.764267 0.110599 0.092363 O\n0.235733 0.889401 0.907637 O\n0.057695 0.090054 0.201957 O\n0.942305 0.909946 0.798043 O\n0.942305 0.909946 0.201957 O\n0.442305 0.590054 0.298043 O\n0.057695 0.090054 0.798043 O\n0.557695 0.409946 0.701957 O\n0.557695 0.409946 0.298043 O\n0.442305 0.590054 0.701957 O\n0.353526 0.224242 0.215144 O\n0.646474 0.775758 0.784856 O\n0.646474 0.775758 0.215144 O\n0.146474 0.724242 0.284856 O\n0.353526 0.224242 0.784856 O\n0.853526 0.275758 0.715144 O\n0.853526 0.275758 0.284856 O\n0.146474 0.724242 0.715144 O\n",
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{
"id": "mp-1174174",
"created_at": "2022-09-04T14:43:20.385048Z",
"structure_string": "Li5 Co3 O8\n1.0\n1.494971 6.126107 0.000000\n-1.494971 6.126107 0.000000\n0.000000 6.085936 7.689056\nLi Co O\n5 3 8\ndirect\n0.254508 0.254508 0.373362 Li\n0.745492 0.745492 0.626638 Li\n0.245810 0.245810 0.877826 Li\n0.754190 0.754190 0.122174 Li\n0.500000 0.500000 0.000000 Li\n0.996526 0.996526 0.761689 Co\n0.003474 0.003474 0.238311 Co\n0.500000 0.500000 0.500000 Co\n0.886983 0.886983 0.684819 O\n0.384537 0.384537 0.921166 O\n0.885022 0.885022 0.196705 O\n0.385754 0.385754 0.431236 O\n0.615463 0.615463 0.078834 O\n0.113017 0.113017 0.315181 O\n0.614246 0.614246 0.568764 O\n0.114978 0.114978 0.803295 O\n",
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{
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{
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{
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"structure_string": "Sc12 Ga24 Fe8\n1.0\n8.154479 0.000000 0.000000\n0.000000 8.422439 0.000000\n0.000000 0.000000 10.427890\nSc Ga Fe\n12 24 8\ndirect\n0.567423 0.947683 0.139885 Sc\n0.539871 0.250000 0.564167 Sc\n0.039871 0.250000 0.935833 Sc\n0.460129 0.750000 0.435833 Sc\n0.960129 0.750000 0.064167 Sc\n0.067423 0.947683 0.360115 Sc\n0.567423 0.552317 0.139885 Sc\n0.932577 0.447683 0.639885 Sc\n0.067423 0.552317 0.360115 Sc\n0.432577 0.052317 0.860115 Sc\n0.432577 0.447683 0.860115 Sc\n0.932577 0.052317 0.639885 Sc\n0.115978 0.588792 0.843556 Ga\n0.115978 0.911208 0.843556 Ga\n0.615978 0.588792 0.656444 Ga\n0.884022 0.411208 0.156444 Ga\n0.295476 0.505718 0.587168 Ga\n0.795476 0.994282 0.912832 Ga\n0.704524 0.005718 0.412832 Ga\n0.204524 0.494282 0.087168 Ga\n0.704524 0.494282 0.412832 Ga\n0.204524 0.005718 0.087168 Ga\n0.295476 0.994282 0.587168 Ga\n0.795476 0.505718 0.912832 Ga\n0.615978 0.911208 0.656444 Ga\n0.884022 0.088792 0.156444 Ga\n0.384022 0.411208 0.343556 Ga\n0.098430 0.750000 0.590809 Ga\n0.598430 0.750000 0.909191 Ga\n0.901570 0.250000 0.409191 Ga\n0.401570 0.250000 0.090809 Ga\n0.779832 0.750000 0.284318 Ga\n0.279832 0.750000 0.215682 Ga\n0.220168 0.250000 0.715682 Ga\n0.720168 0.250000 0.784318 Ga\n0.384022 0.088792 0.343556 Ga\n0.317648 0.750000 0.977700 Fe\n0.817648 0.750000 0.522300 Fe\n0.682352 0.250000 0.022300 Fe\n0.182352 0.250000 0.477700 Fe\n0.362899 0.750000 0.735923 Fe\n0.862899 0.750000 0.764077 Fe\n0.637101 0.250000 0.264077 Fe\n0.137101 0.250000 0.235923 Fe\n",
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{
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"structure_string": "K4 Ba4 Eu4 W4 O24\n1.0\n8.523656 0.000000 0.000000\n0.000000 8.533503 0.000000\n0.000000 0.000000 8.543205\nK Ba Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.021514 0.223504 0.267515 O\n0.978486 0.776496 0.267515 O\n0.978486 0.223504 0.732485 O\n0.021514 0.776496 0.732485 O\n0.263204 0.022518 0.228140 O\n0.263204 0.977482 0.771860 O\n0.736796 0.977482 0.228140 O\n0.736796 0.022518 0.771860 O\n0.229905 0.269224 0.022642 O\n0.770095 0.269224 0.977358 O\n0.229905 0.730776 0.977358 O\n0.770095 0.730776 0.022642 O\n0.478486 0.276496 0.232485 O\n0.521514 0.723504 0.232485 O\n0.521514 0.276496 0.767515 O\n0.478486 0.723504 0.767515 O\n0.236796 0.477482 0.271860 O\n0.236796 0.522518 0.728140 O\n0.763204 0.522518 0.271860 O\n0.763204 0.477482 0.728140 O\n0.270095 0.230776 0.477358 O\n0.729905 0.230776 0.522642 O\n0.270095 0.769224 0.522642 O\n0.729905 0.769224 0.477358 O\n",
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{
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{
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"nsites": 100,
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"elements": [
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"P",
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],
"chemical_system": "Be-Li-O-P",
"density": 2.37328181647583,
"density_atomic": 0.09041141635099735,
"volume": 1106.055009820636,
"volume_molar": 6.660818957443054,
"formula_full": "Li16 Be12 P14 O58",
"formula_reduced": "Li8Be6P7O29",
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"formation_energy": null,
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"energy_uncorrected": -673.47142669,
"band_gap": 0.1894,
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"updated_at": "2021-11-28T01:36:13.131000Z",
"spacegroup": 159
},
{
"id": "mp-556372",
"created_at": "2022-09-04T14:43:20.421775Z",
"structure_string": "Ca3 S3 O12\n1.0\n3.525397 -6.106166 0.000000\n3.525397 6.106166 0.000000\n0.000000 0.000000 6.358059\nCa S O\n3 3 12\ndirect\n0.500000 0.500000 0.166667 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.833333 Ca\n0.500000 0.000000 0.000000 S\n0.500000 0.500000 0.666667 S\n0.000000 0.500000 0.333333 S\n0.135510 0.688795 0.474043 O\n0.311205 0.446715 0.807376 O\n0.688795 0.553285 0.807376 O\n0.446715 0.135510 0.140709 O\n0.553285 0.864490 0.140709 O\n0.864490 0.311205 0.474043 O\n0.553285 0.688795 0.525957 O\n0.688795 0.135510 0.859291 O\n0.864490 0.553285 0.192624 O\n0.135510 0.446715 0.192624 O\n0.311205 0.864490 0.859291 O\n0.446715 0.311205 0.525957 O\n",
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"elements": [
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],
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"density": 2.4775750898159377,
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"volume": 273.735539777919,
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"formula_full": "Ca3 S3 O12",
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"updated_at": "2021-11-28T01:36:17.555000Z",
"spacegroup": 181
},
{
"id": "mp-697556",
"created_at": "2022-09-04T14:43:20.435845Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n3.081168 6.320426 0.000000\n-3.081168 6.320426 0.000000\n0.000000 2.538227 7.238458\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.659030 0.659030 0.779584 Cr\n0.340970 0.340970 0.220416 Cr\n0.000000 0.000000 0.000000 Cd\n0.924185 0.924185 0.693416 H\n0.075815 0.075815 0.306585 H\n0.911052 0.179664 0.641298 H\n0.179664 0.911052 0.641298 H\n0.088948 0.820336 0.358702 H\n0.820336 0.088948 0.358702 H\n0.400621 0.400621 0.771476 H\n0.599379 0.599379 0.228524 H\n0.353344 0.353344 0.591398 H\n0.646656 0.646656 0.408602 H\n0.144586 0.413170 0.790717 H\n0.413170 0.144586 0.790717 H\n0.855414 0.586830 0.209283 H\n0.586830 0.855414 0.209283 H\n0.002710 0.002710 0.706892 N\n0.997290 0.997290 0.293108 N\n0.328582 0.328582 0.735410 N\n0.671418 0.671418 0.264590 N\n0.864390 0.419147 0.911710 O\n0.419147 0.864390 0.911710 O\n0.135610 0.580853 0.088290 O\n0.580853 0.135610 0.088290 O\n0.568649 0.568649 0.661785 O\n0.431351 0.431351 0.338215 O\n0.788369 0.788369 0.632747 O\n0.211631 0.211631 0.367253 O\n",
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"volume": 281.9277232842476,
"volume_molar": 5.8545118405657535,
"formula_full": "Cr2 Cd1 H14 N4 O8",
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"updated_at": "2021-11-28T01:36:15.665000Z",
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}
]
}