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{
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{
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{
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"structure_string": "Sr1 Cr2 Bi1 O6\n1.0\n4.875503 -2.782346 0.000000\n4.875503 2.782346 0.000000\n3.287677 0.000000 4.550072\nSr Cr Bi O\n1 2 1 6\ndirect\n0.238980 0.238980 0.238980 Sr\n0.492714 0.492714 0.492714 Cr\n0.995457 0.995457 0.995457 Cr\n0.712655 0.712655 0.712655 Bi\n0.165525 0.330069 0.748606 O\n0.748606 0.165525 0.330069 O\n0.330069 0.748606 0.165525 O\n0.274304 0.806094 0.688596 O\n0.688596 0.274304 0.806094 O\n0.806094 0.688596 0.274304 O\n",
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{
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{
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"structure_string": "Sr8 Cr4 Cl4 O16\n1.0\n6.616543 0.000000 0.000000\n0.000000 7.566524 0.000000\n0.000000 0.000000 11.585515\nSr Cr Cl O\n8 4 4 16\ndirect\n0.136261 0.465257 0.250000 Sr\n0.622318 0.250000 0.000000 Sr\n0.377682 0.750000 0.000000 Sr\n0.622318 0.250000 0.500000 Sr\n0.136261 0.034743 0.750000 Sr\n0.863739 0.965257 0.250000 Sr\n0.863739 0.534743 0.750000 Sr\n0.377682 0.750000 0.500000 Sr\n0.875352 0.750000 0.500000 Cr\n0.124648 0.250000 0.000000 Cr\n0.875352 0.750000 0.000000 Cr\n0.124648 0.250000 0.500000 Cr\n0.516859 0.823139 0.750000 Cl\n0.483141 0.323139 0.750000 Cl\n0.516859 0.676861 0.250000 Cl\n0.483141 0.176861 0.250000 Cl\n0.033949 0.730874 0.381618 O\n0.966051 0.269126 0.618382 O\n0.284137 0.076720 0.967833 O\n0.966051 0.230874 0.118382 O\n0.715863 0.576720 0.967833 O\n0.715863 0.923280 0.032167 O\n0.033949 0.769126 0.618382 O\n0.966051 0.230874 0.381618 O\n0.715863 0.923280 0.467833 O\n0.966051 0.269126 0.881618 O\n0.284137 0.423280 0.032167 O\n0.715863 0.576720 0.532167 O\n0.284137 0.423280 0.467833 O\n0.033949 0.730874 0.118382 O\n0.284137 0.076720 0.532167 O\n0.033949 0.769126 0.881618 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Sr",
"density": 3.7410856021924204,
"density_atomic": 0.05517052050027816,
"volume": 580.0199039238476,
"volume_molar": 10.915504703222146,
"formula_full": "Sr8 Cr4 Cl4 O16",
"formula_reduced": "Sr2CrClO4",
"formula_anonymous": "ABC2D4",
"energy": -323.80469973000004,
"energy_per_atom": -10.118896866562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.36069973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0131226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.815000Z",
"spacegroup": 57
},
{
"id": "mp-1043413",
"created_at": "2022-09-04T14:43:39.057850Z",
"structure_string": "Sr4 Cr2 Cu4 O14\n1.0\n-2.580587 2.655392 12.536070\n2.580587 -2.655392 12.536070\n2.580587 2.655392 -12.536070\nSr Cr Cu O\n4 2 4 14\ndirect\n0.636584 0.624802 0.970927 Sr\n0.363416 0.334343 0.988218 Sr\n0.153875 0.124802 0.988218 Sr\n0.846125 0.834343 0.970927 Sr\n0.181637 0.797779 0.479416 Cr\n0.818363 0.297779 0.616142 Cr\n0.563306 0.038674 0.479889 Cu\n0.436694 0.916584 0.475368 Cu\n0.058785 0.538674 0.475368 Cu\n0.941215 0.416584 0.479889 Cu\n0.858790 0.654047 0.012837 O\n0.141210 0.154047 0.795257 O\n0.326009 0.303345 0.478423 O\n0.673991 0.152414 0.977336 O\n0.324922 0.803345 0.977336 O\n0.675078 0.652414 0.478423 O\n0.827838 0.805510 0.477536 O\n0.172162 0.649698 0.977672 O\n0.827975 0.305510 0.977672 O\n0.172025 0.149698 0.477536 O\n0.229285 0.646101 0.502916 O\n0.770715 0.273630 0.416816 O\n0.643185 0.146101 0.416816 O\n0.356815 0.773630 0.502916 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O-Sr",
"density": 4.507110649198827,
"density_atomic": 0.06984618569131928,
"volume": 343.61217813763596,
"volume_molar": 8.622003764979327,
"formula_full": "Sr4 Cr2 Cu4 O14",
"formula_reduced": "Sr2CrCu2O7",
"formula_anonymous": "AB2C2D7",
"energy": -156.57140056999998,
"energy_per_atom": -6.5238083570833325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.95540057,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6709569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.247000Z",
"spacegroup": 46
},
{
"id": "mp-1179168",
"created_at": "2022-09-04T14:48:21.723232Z",
"structure_string": "Sr1 Cr1 Cu3 Se4\n1.0\n6.042596 0.000877 0.004854\n0.000890 6.030872 0.001485\n0.004963 0.001513 6.015735\nSr Cr Cu Se\n1 1 3 4\ndirect\n0.499041 0.499362 0.500170 Sr\n0.999829 0.001064 0.000453 Cr\n0.999923 0.499650 0.999925 Cu\n0.000340 0.999710 0.499705 Cu\n0.500329 0.999915 0.999835 Cu\n0.226332 0.225900 0.225451 Se\n0.774108 0.773750 0.225795 Se\n0.225746 0.774653 0.775013 Se\n0.774354 0.225995 0.773654 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Sr",
"density": 4.893874521374225,
"density_atomic": 0.041053526283106705,
"volume": 219.22599140292243,
"volume_molar": 14.668997538654985,
"formula_full": "Sr1 Cr1 Cu3 Se4",
"formula_reduced": "SrCrCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.80542793,
"energy_per_atom": -4.86726977,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91742793,
"band_gap": 0.0600999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.99983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.425000Z",
"spacegroup": 215
}
]
}