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{
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{
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"structure_string": "Sr2 Ca2 Ti2 Mn2 O12\n1.0\n-0.000005 -5.453876 -0.000026\n-5.468158 -0.000005 0.002826\n0.002673 -0.000036 -7.703563\nSr Ca Ti Mn O\n2 2 2 2 12\ndirect\n0.987822 0.503722 0.749463 Sr\n0.487811 0.996297 0.750545 Sr\n0.018472 0.497119 0.250321 Ca\n0.518463 0.002900 0.249690 Ca\n0.500051 0.501949 0.004944 Ti\n0.000076 0.998080 0.495044 Ti\n0.000018 0.998836 0.003885 Mn\n0.499957 0.501012 0.495998 Mn\n0.501917 0.455254 0.747250 O\n0.001909 0.044761 0.752777 O\n0.491141 0.562901 0.252764 O\n0.991139 0.937120 0.247257 O\n0.228313 0.733474 0.979283 O\n0.728321 0.766531 0.520732 O\n0.767203 0.273332 0.464629 O\n0.267213 0.226666 0.035384 O\n0.771739 0.266172 0.035867 O\n0.271724 0.233858 0.464149 O\n0.233359 0.728984 0.520479 O\n0.733351 0.771031 0.979539 O\n",
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"formula_full": "Sr2 Ca2 Ti2 Mn2 O12",
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{
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"structure_string": "Sr1 Pr1 Eu1 Nb1 O6\n1.0\n-0.000000 -4.322836 -4.322836\n4.322836 -0.000000 -4.322836\n4.322836 -4.322836 -0.000000\nSr Pr Eu Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Nb\n0.767863 0.232137 0.232137 O\n0.232137 0.767863 0.767863 O\n0.767863 0.232137 0.767863 O\n0.232137 0.767863 0.232137 O\n0.767863 0.767863 0.232137 O\n0.232137 0.232137 0.767863 O\n",
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"formula_full": "Sr1 Pr1 Eu1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:44:28.072457Z",
"structure_string": "Ba2 Sr2 Y2 W2 O12\n1.0\n5.990633 0.016933 0.029597\n0.018484 5.965043 0.005156\n0.043302 0.008493 8.414490\nBa Sr Y W O\n2 2 2 2 12\ndirect\n0.994679 0.019653 0.248621 Ba\n0.005321 0.980347 0.751379 Ba\n0.503221 0.521610 0.251622 Sr\n0.496779 0.478390 0.748378 Sr\n0.500000 0.000000 -0.000000 Y\n-0.000000 0.500000 0.500000 Y\n-0.000000 0.500000 -0.000000 W\n0.500000 0.000000 0.500000 W\n0.213861 0.238284 0.966862 O\n0.294817 0.728303 0.531853 O\n0.786139 0.761716 0.033138 O\n0.705183 0.271697 0.468147 O\n0.266966 0.702504 0.971105 O\n0.241222 0.210375 0.524694 O\n0.733034 0.297496 0.028895 O\n0.758778 0.789625 0.475306 O\n0.445416 0.991628 0.265453 O\n0.064377 0.499914 0.233899 O\n0.554584 0.008372 0.734547 O\n0.935623 0.500086 0.766101 O\n",
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{
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"created_at": "2022-09-04T14:44:26.181135Z",
"structure_string": "Ba1 Ca1 Mn1 Sn1 O6\n1.0\n0.000000 -4.011772 -4.011772\n4.011772 0.000000 -4.011772\n4.011772 -4.011772 0.000000\nBa Ca Mn Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.757553 0.242447 0.242447 O\n0.242447 0.757553 0.757553 O\n0.757553 0.242447 0.757553 O\n0.242447 0.757553 0.242447 O\n0.757553 0.757553 0.242447 O\n0.242447 0.242447 0.757553 O\n",
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{
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"structure_string": "Ba1 Na1 Ce1 Mn1 O6\n1.0\n0.000000 -4.151809 -4.151809\n4.151809 0.000000 -4.151809\n4.151809 -4.151809 0.000000\nBa Na Ce Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732363 0.267637 0.267637 O\n0.267637 0.732363 0.732363 O\n0.732363 0.267637 0.732363 O\n0.267637 0.732363 0.267637 O\n0.732363 0.732363 0.267637 O\n0.267637 0.267637 0.732363 O\n",
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{
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{
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{
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"structure_string": "Ca1 La1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.184143 -4.184143\n4.184143 0.000000 -4.184143\n4.184143 -4.184143 -0.000000\nCa La Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 La\n-0.000000 -0.000000 -0.000000 Fe\n0.750000 0.750000 0.750000 Bi\n0.770596 0.229404 0.229404 O\n0.229404 0.770596 0.770596 O\n0.770596 0.229404 0.770596 O\n0.229404 0.770596 0.229404 O\n0.770596 0.770596 0.229404 O\n0.229404 0.229404 0.770596 O\n",
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{
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"structure_string": "La2 Zn2 Fe2 Sb2 O12\n1.0\n5.687762 0.000000 0.000000\n0.000000 5.423629 0.000000\n0.000000 5.350116 8.094947\nLa Zn Fe Sb O\n2 2 2 2 12\ndirect\n0.296197 0.233295 0.749098 La\n0.703803 0.233295 0.249098 La\n0.787317 0.776213 0.750491 Zn\n0.212683 0.776213 0.250491 Zn\n0.751668 0.995741 0.003003 Fe\n0.248332 0.995741 0.503003 Fe\n0.760416 0.499909 0.501318 Sb\n0.239584 0.499909 0.001318 Sb\n0.280991 0.418556 0.232364 O\n0.431891 0.134631 0.065306 O\n0.456848 0.747488 0.434177 O\n0.543152 0.747488 0.934177 O\n0.568109 0.134631 0.565306 O\n0.719009 0.418556 0.732364 O\n0.801155 0.632137 0.263873 O\n0.972143 0.841964 0.431981 O\n0.971539 0.220065 0.068390 O\n0.028461 0.220065 0.568390 O\n0.027857 0.841964 0.931981 O\n0.198845 0.632137 0.763873 O\n",
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"formula_full": "La2 Zn2 Fe2 Sb2 O12",
"formula_reduced": "LaZnFeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -142.44589826,
"energy_per_atom": -7.122294913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.68989826,
"band_gap": 1.1670999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.210000Z",
"spacegroup": 7
},
{
"id": "mp-1516632",
"created_at": "2022-09-04T14:44:24.927543Z",
"structure_string": "Ba4 Na4 Sm4 W4 O24\n1.0\n8.413365 0.000000 0.000000\n0.000000 8.463072 0.000000\n0.000000 0.000000 8.483499\nBa Na Sm W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.750000 Sm\n0.250000 0.750000 0.250000 Sm\n0.750000 0.250000 0.250000 Sm\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\n0.020629 0.218307 0.271474 O\n0.979371 0.781693 0.271474 O\n0.979371 0.218307 0.728526 O\n0.020629 0.781693 0.728526 O\n0.270885 0.022163 0.216179 O\n0.270885 0.977837 0.783821 O\n0.729115 0.977837 0.216179 O\n0.729115 0.022163 0.783821 O\n0.220729 0.280284 0.022100 O\n0.779271 0.280284 0.977900 O\n0.220729 0.719716 0.977900 O\n0.779271 0.719716 0.022100 O\n0.479371 0.281693 0.228526 O\n0.520629 0.718307 0.228526 O\n0.520629 0.281693 0.771474 O\n0.479371 0.718307 0.771474 O\n0.229115 0.477837 0.283821 O\n0.229115 0.522163 0.716179 O\n0.770885 0.522163 0.283821 O\n0.770885 0.477837 0.716179 O\n0.279271 0.219716 0.477899 O\n0.720729 0.219716 0.522100 O\n0.279271 0.780284 0.522100 O\n0.720729 0.780284 0.477899 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sm",
"W",
"O"
],
"chemical_system": "Ba-Na-O-Sm-W",
"density": 6.493306409957523,
"density_atomic": 0.06621970050179578,
"volume": 604.0498476569712,
"volume_molar": 9.094183021617093,
"formula_full": "Ba4 Na4 Sm4 W4 O24",
"formula_reduced": "BaNaSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -317.66896646000004,
"energy_per_atom": -7.941724161500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.42896646,
"band_gap": 2.92,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.772000Z",
"spacegroup": 48
}
]
}