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{
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{
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"structure_string": "Na1 Pr1 Mn1 W1 O6\n1.0\n-0.000000 -4.032044 -4.032044\n4.032044 0.000000 -4.032044\n4.032044 -4.032044 0.000000\nNa Pr Mn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739722 0.260278 0.260278 O\n0.260278 0.739722 0.739722 O\n0.739722 0.260278 0.739722 O\n0.260278 0.739722 0.260278 O\n0.739722 0.739722 0.260278 O\n0.260278 0.260278 0.739722 O\n",
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{
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"structure_string": "Na1 Sr1 Hf1 Sb1 O6\n1.0\n0.000000 -4.050926 -4.050926\n4.050926 -0.000000 -4.050926\n4.050926 -4.050926 0.000000\nNa Sr Hf Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sb\n0.745860 0.254140 0.254140 O\n0.254140 0.745860 0.745860 O\n0.745860 0.254140 0.745860 O\n0.254140 0.745860 0.254140 O\n0.745860 0.745860 0.254140 O\n0.254140 0.254140 0.745860 O\n",
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{
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"created_at": "2022-09-04T14:39:12.390939Z",
"structure_string": "Ca1 Nb1 Fe1 Sn1 O6\n1.0\n0.000000 -4.002705 -4.002705\n4.002705 0.000000 -4.002705\n4.002705 -4.002705 0.000000\nCa Nb Fe Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Sn\n0.749866 0.250134 0.250134 O\n0.250134 0.749866 0.749866 O\n0.749866 0.250134 0.749866 O\n0.250134 0.749866 0.250134 O\n0.749866 0.749866 0.250134 O\n0.250134 0.250134 0.749866 O\n",
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{
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"structure_string": "Nd1 Eu1 Hf1 Fe1 O6\n1.0\n-0.000000 -4.049522 -4.049522\n4.049522 -0.000000 -4.049522\n4.049522 -4.049522 0.000000\nNd Eu Hf Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Hf\n0.000000 -0.000000 -0.000000 Fe\n0.752683 0.247317 0.247317 O\n0.247317 0.752683 0.752683 O\n0.752683 0.247317 0.752683 O\n0.247317 0.752683 0.247317 O\n0.752683 0.752683 0.247317 O\n0.247317 0.247317 0.752683 O\n",
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{
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{
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"structure_string": "La4 Zn4 Fe4 Ag4 O24\n1.0\n-0.000287 5.181543 -0.090766\n0.000897 -0.317429 17.864672\n5.527526 -0.000299 0.000273\nLa Zn Fe Ag O\n4 4 4 4 24\ndirect\n0.969847 0.127530 0.065270 La\n0.969859 0.627525 0.065267 La\n0.469974 0.377518 0.434535 La\n0.470001 0.877514 0.434535 La\n0.535225 0.123500 0.564687 Zn\n0.535241 0.623493 0.564665 Zn\n0.035181 0.373528 0.935396 Zn\n0.035198 0.873532 0.935352 Zn\n0.003815 0.501462 0.505658 Fe\n0.503859 0.751544 0.994309 Fe\n0.003825 0.001503 0.505604 Fe\n0.503812 0.251524 0.994330 Fe\n0.994388 0.251586 0.507840 Ag\n0.994433 0.751574 0.507845 Ag\n0.494291 0.001586 0.992171 Ag\n0.494259 0.501594 0.992210 Ag\n0.673812 0.344361 0.041460 O\n0.673798 0.844325 0.041422 O\n0.173876 0.094329 0.458737 O\n0.173821 0.594320 0.458850 O\n0.192053 0.453031 0.191157 O\n0.192071 0.953017 0.191146 O\n0.692044 0.203074 0.309083 O\n0.692052 0.703061 0.309087 O\n0.208449 0.280254 0.202488 O\n0.208477 0.780229 0.202468 O\n0.708524 0.030278 0.297391 O\n0.708561 0.530279 0.297403 O\n0.886606 0.403904 0.566201 O\n0.886554 0.903877 0.566229 O\n0.387079 0.153830 0.933442 O\n0.387069 0.653823 0.933460 O\n0.267237 0.300050 0.736627 O\n0.267338 0.800009 0.736718 O\n0.767266 0.049974 0.763229 O\n0.767323 0.549950 0.763211 O\n0.267971 0.464368 0.721457 O\n0.268056 0.964355 0.721444 O\n0.768389 0.214401 0.778805 O\n0.768369 0.714384 0.778807 O\n",
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"structure_string": "Ba1 Sr1 Cr1 Sn1 O6\n1.0\n0.000000 -4.054295 -4.054295\n4.054295 0.000000 -4.054295\n4.054295 -4.054295 -0.000000\nBa Sr Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.755763 0.244237 0.244237 O\n0.244237 0.755763 0.755763 O\n0.755763 0.244237 0.755763 O\n0.244237 0.755763 0.244237 O\n0.755763 0.755763 0.244237 O\n0.244237 0.244237 0.755763 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ba-Cr-O-Sn-Sr",
"density": 6.125318365936759,
"density_atomic": 0.07502810317559948,
"volume": 133.2833908461674,
"volume_molar": 8.026513406457155,
"formula_full": "Ba1 Sr1 Cr1 Sn1 O6",
"formula_reduced": "BaSrCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -72.13610786,
"energy_per_atom": -7.213610785999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.01510786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.009000Z",
"spacegroup": 216
},
{
"id": "mp-1521811",
"created_at": "2022-09-04T14:39:10.950695Z",
"structure_string": "Sr1 Zr1 Ti1 Sn1 O6\n1.0\n-0.000000 -4.068819 -4.068819\n4.068819 -0.000000 -4.068819\n4.068819 -4.068819 0.000000\nSr Zr Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Sn\n0.757915 0.242085 0.242085 O\n0.242085 0.757915 0.757915 O\n0.757915 0.242085 0.757915 O\n0.242085 0.757915 0.242085 O\n0.757915 0.757915 0.242085 O\n0.242085 0.242085 0.757915 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Zr",
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Sr-Ti-Zr",
"density": 5.440808466612836,
"density_atomic": 0.0742275099383605,
"volume": 134.72094117536923,
"volume_molar": 8.113084710777533,
"formula_full": "Sr1 Zr1 Ti1 Sn1 O6",
"formula_reduced": "SrZrTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -82.94236086,
"energy_per_atom": -8.294236086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.82036086,
"band_gap": 2.2854,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.473000Z",
"spacegroup": 216
}
]
}