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{
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{
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"structure_string": "Sr2 Mn2 Bi2 Sb2 O12\n1.0\n5.649666 0.000000 0.001254\n0.000000 5.949875 0.000000\n0.009993 0.000000 8.206320\nSr Mn Bi Sb O\n2 2 2 2 12\ndirect\n0.013216 0.791098 0.745039 Sr\n0.513216 0.208902 0.245039 Sr\n0.005088 0.240274 0.993319 Mn\n0.505088 0.759726 0.493319 Mn\n0.497914 0.312202 0.720483 Bi\n0.997914 0.687798 0.220483 Bi\n0.499441 0.757730 0.000457 Sb\n0.999441 0.242270 0.500457 Sb\n0.794905 0.943067 0.045628 O\n0.696181 0.428867 0.483670 O\n0.196181 0.571133 0.983670 O\n0.294905 0.056933 0.545628 O\n0.704847 0.489574 0.058351 O\n0.818220 0.960640 0.450692 O\n0.318220 0.039360 0.950692 O\n0.204847 0.510426 0.558351 O\n0.569237 0.705156 0.762735 O\n0.900951 0.211632 0.739626 O\n0.400951 0.788368 0.239626 O\n0.069237 0.294844 0.262735 O\n",
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{
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"structure_string": "Nd4 Eu4 Mn4 Cr4 O24\n1.0\n8.883946 0.000000 0.000000\n0.000000 8.692371 0.000000\n0.000000 0.000000 8.923201\nNd Eu Mn Cr O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.251486 0.250536 0.252283 Mn\n0.748514 0.749464 0.252283 Mn\n0.748514 0.250536 0.747717 Mn\n0.251486 0.749464 0.747717 Mn\n0.748061 0.748729 0.748276 Cr\n0.251939 0.251271 0.748276 Cr\n0.251939 0.748729 0.251724 Cr\n0.748061 0.251271 0.251724 Cr\n0.010100 0.221607 0.278629 O\n0.989900 0.778393 0.278629 O\n0.989900 0.221607 0.721371 O\n0.010100 0.778393 0.721371 O\n0.273945 0.014965 0.214993 O\n0.273945 0.985035 0.785007 O\n0.726055 0.985035 0.214993 O\n0.726055 0.014965 0.785007 O\n0.215186 0.274794 0.012001 O\n0.784814 0.274794 0.987999 O\n0.215186 0.725206 0.987999 O\n0.784814 0.725206 0.012001 O\n0.488098 0.276635 0.216666 O\n0.511902 0.723365 0.216666 O\n0.511902 0.276635 0.783334 O\n0.488098 0.723365 0.783334 O\n0.214407 0.485270 0.276717 O\n0.214407 0.514730 0.723283 O\n0.785593 0.514730 0.276717 O\n0.785593 0.485270 0.723283 O\n0.271037 0.220938 0.487482 O\n0.728963 0.220938 0.512518 O\n0.271037 0.779062 0.512518 O\n0.728963 0.779062 0.487482 O\n",
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{
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{
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{
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{
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{
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{
"id": "mp-743579",
"created_at": "2022-09-04T14:45:27.115150Z",
"structure_string": "Sr2 Co2 Bi2 Ru2 O12\n1.0\n5.651584 0.000000 0.000000\n0.000000 5.694954 0.000000\n0.000000 5.623930 7.878494\nSr Co Bi Ru O\n2 2 2 2 12\ndirect\n0.273974 0.750625 0.250404 Sr\n0.726026 0.750625 0.750404 Sr\n0.252676 0.496742 0.000490 Co\n0.747324 0.496742 0.500490 Co\n0.788866 0.216192 0.249057 Bi\n0.211134 0.216192 0.749057 Bi\n0.252546 0.000982 0.499589 Ru\n0.747454 0.000982 0.999589 Ru\n0.769239 0.315150 0.756928 O\n0.005781 0.183009 0.051302 O\n0.015418 0.797510 0.450801 O\n0.537861 0.227621 0.049256 O\n0.528868 0.841012 0.450923 O\n0.261655 0.671156 0.741251 O\n0.230761 0.315150 0.256928 O\n0.994219 0.183009 0.551302 O\n0.984582 0.797510 0.950801 O\n0.471132 0.841012 0.950923 O\n0.462139 0.227621 0.549256 O\n0.738345 0.671156 0.241251 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Co",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Co-O-Ru-Sr",
"density": 7.237462953951464,
"density_atomic": 0.07887264036085119,
"volume": 253.5733545688055,
"volume_molar": 7.63527217099368,
"formula_full": "Sr2 Co2 Bi2 Ru2 O12",
"formula_reduced": "SrCoBiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -138.71634378000002,
"energy_per_atom": -6.935817189000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.19634378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.74051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.986000Z",
"spacegroup": 7
},
{
"id": "mp-1516793",
"created_at": "2022-09-04T14:44:02.405725Z",
"structure_string": "Ba1 Ca1 Nd1 Mn1 O6\n1.0\n0.000000 -4.106420 -4.106420\n4.106420 -0.000000 -4.106420\n4.106420 -4.106420 -0.000000\nBa Ca Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Mn\n0.731222 0.268778 0.268778 O\n0.268778 0.731222 0.731222 O\n0.731222 0.268778 0.731222 O\n0.268778 0.731222 0.268778 O\n0.731222 0.731222 0.268778 O\n0.268778 0.268778 0.731222 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Ca-Mn-Nd-O",
"density": 5.666379640128965,
"density_atomic": 0.07220710031103149,
"volume": 138.49053565265856,
"volume_molar": 8.340094996281083,
"formula_full": "Ba1 Ca1 Nd1 Mn1 O6",
"formula_reduced": "BaCaNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.15455628000001,
"energy_per_atom": -7.415455628000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36455628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9722153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.159000Z",
"spacegroup": 216
}
]
}