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"structure_string": "B4 C6 N12\n1.0\n-7.188537 4.764770 -0.037826\n-0.532143 8.607839 -0.037826\n-2.596830 4.497842 -4.787269\nB C N\n4 6 12\ndirect\n0.419689 0.346522 0.820037 B\n0.153507 0.080309 0.679912 B\n0.580309 0.653507 0.179912 B\n0.846522 0.919689 0.320037 B\n0.791563 0.708463 0.249964 C\n0.208464 0.291563 0.749963 C\n0.811472 0.163384 0.689504 C\n0.336638 0.688535 0.810450 C\n0.663384 0.311472 0.189504 C\n0.188535 0.836638 0.310450 C\n0.750360 0.644447 0.181847 N\n0.371665 0.807474 0.248127 N\n0.855608 0.749637 0.318082 N\n0.001384 0.882494 0.376638 N\n0.617511 0.498616 0.123355 N\n0.998616 0.117511 0.623355 N\n0.249637 0.355608 0.818081 N\n0.628345 0.192567 0.751793 N\n0.692568 0.128344 0.251793 N\n0.307474 0.871665 0.748127 N\n0.144447 0.250360 0.681847 N\n0.382494 0.501384 0.876639 N\n",
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"structure_string": "Er2 Al14 Au6\n1.0\n7.091776 -0.012016 4.554846\n2.481867 6.643326 4.554846\n-0.017347 -0.012016 8.428500\nEr Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.647472 0.430642 0.832077 Al\n0.167924 0.352528 0.569357 Al\n0.332077 0.930643 0.147471 Al\n0.930644 0.147471 0.332077 Al\n0.750001 0.750000 0.750001 Al\n0.250000 0.250000 0.250000 Al\n0.147471 0.332076 0.930643 Al\n0.352529 0.569357 0.167924 Al\n0.852529 0.667923 0.069357 Al\n0.069357 0.852529 0.667924 Al\n0.667924 0.069356 0.852529 Al\n0.832077 0.647471 0.430643 Al\n0.430643 0.832076 0.647472 Al\n0.569357 0.167923 0.352529 Al\n0.250000 0.574731 0.925270 Au\n0.074731 0.750000 0.425269 Au\n0.750001 0.425269 0.074731 Au\n0.425269 0.074730 0.750000 Au\n0.925270 0.249999 0.574732 Au\n0.574732 0.925269 0.250000 Au\n",
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"structure_string": "Nd6 Ir2 O14\n1.0\n6.646559 -0.025350 0.000000\n-2.440151 6.182478 0.000000\n0.000000 -0.000000 7.569345\nNd Ir O\n6 2 14\ndirect\n0.529453 0.085786 0.250000 Nd\n0.470548 0.914214 0.750000 Nd\n0.085786 0.529453 0.250000 Nd\n0.914214 0.470548 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.439573 0.186873 0.540969 O\n0.560427 0.813127 0.040969 O\n0.813127 0.560427 0.040969 O\n0.590797 0.590797 0.750000 O\n0.439573 0.186873 0.959030 O\n0.813127 0.560427 0.459030 O\n0.186873 0.439573 0.959030 O\n0.158695 0.895784 0.250000 O\n0.841305 0.104217 0.750000 O\n0.895784 0.158695 0.250000 O\n0.104217 0.841305 0.750000 O\n0.409204 0.409203 0.250000 O\n0.560427 0.813127 0.459030 O\n0.186873 0.439573 0.540969 O\n",
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"structure_string": "Sr6 Ga6 N10\n1.0\n5.992450 0.017825 -0.006112\n-0.667785 7.193823 0.006614\n-2.083257 -2.952078 7.952091\nSr Ga N\n6 6 10\ndirect\n0.668093 0.862946 0.873061 Sr\n0.331907 0.137054 0.126938 Sr\n0.183157 0.591191 0.392169 Sr\n0.655501 0.653893 0.201394 Sr\n0.344499 0.346107 0.798605 Sr\n0.816844 0.408809 0.607831 Sr\n0.124726 0.876828 0.716951 Ga\n0.875275 0.123172 0.283049 Ga\n0.908041 0.315486 0.972715 Ga\n0.289840 0.046712 0.432874 Ga\n0.710160 0.953288 0.567125 Ga\n0.091959 0.684514 0.027285 Ga\n0.234994 0.472106 0.095515 N\n0.611487 0.052113 0.380019 N\n0.739102 0.225063 0.107859 N\n0.042834 0.891003 0.223241 N\n0.159173 0.289943 0.474832 N\n0.957167 0.108997 0.776758 N\n0.260899 0.774937 0.892141 N\n0.388514 0.947886 0.619981 N\n0.765006 0.527894 0.904485 N\n0.840828 0.710057 0.525168 N\n",
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"structure_string": "Rb2 Al2 As4 O14\n1.0\n6.311594 -0.010199 -0.021061\n-1.402544 6.247458 0.037355\n-2.045475 -1.427185 7.904894\nRb Al As O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 -0.000000 0.500000 Rb\n0.620089 0.309935 0.773182 Al\n0.379912 0.690065 0.226818 Al\n0.171993 0.469500 0.812485 As\n0.828008 0.530499 0.187516 As\n0.506707 0.754631 0.662565 As\n0.493294 0.245369 0.337436 As\n0.216301 0.631538 0.651287 O\n0.672533 0.616924 0.780079 O\n0.783700 0.368461 0.348713 O\n0.538738 0.748903 0.465599 O\n0.666630 0.711783 0.182033 O\n0.427395 0.992920 0.224544 O\n0.572606 0.007080 0.775457 O\n0.097715 0.685137 0.273125 O\n0.327467 0.383075 0.219920 O\n0.222356 0.650741 0.989796 O\n0.461263 0.251097 0.534401 O\n0.333371 0.288216 0.817967 O\n0.902286 0.314862 0.726876 O\n0.777644 0.349258 0.010204 O\n",
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"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
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"created_at": "2022-09-04T14:37:41.020345Z",
"updated_at": "2022-09-04T14:37:41.020368Z",
"structure_string": "Ba2 Mg2 Te4 O14\n1.0\n-5.639366 0.000000 -0.000000\n-0.000000 -0.000000 7.382860\n0.000000 7.637506 3.691431\nBa Mg Te O\n2 2 4 14\ndirect\n0.750002 0.664744 0.415362 Ba\n0.250000 0.080104 0.584640 Ba\n0.750002 0.239382 0.238176 Mg\n0.250000 0.477557 0.761825 Mg\n0.250000 0.554655 0.146574 Te\n0.250000 0.031818 0.157273 Te\n0.750002 0.189092 0.842726 Te\n0.750002 0.701228 0.853427 Te\n0.493244 0.704332 0.711747 O\n0.006757 0.704332 0.711747 O\n0.994952 0.338970 0.686322 O\n0.505050 0.338970 0.686322 O\n0.494952 0.025289 0.313679 O\n0.005049 0.025289 0.313679 O\n0.250000 0.323260 0.026178 O\n0.506756 0.416079 0.288253 O\n0.250000 0.730403 0.277714 O\n0.750002 0.008117 0.722287 O\n0.500000 0.991050 0.000000 O\n0.000000 0.991050 0.000000 O\n0.993244 0.416079 0.288253 O\n0.750002 0.349439 0.973822 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Te",
"O"
],
"chemical_system": "Ba-Mg-O-Te",
"density": 5.5231506798273475,
"density_atomic": 0.06918567807614269,
"volume": 317.9848866377775,
"volume_molar": 8.704317031296997,
"formula_full": "Ba2 Mg2 Te4 O14",
"formula_reduced": "BaMgTe2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 1.7590213684848486,
"spacegroup": 40
}
]
}