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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:31.842112Z",
"structure_string": "Mn6 O1 F11\n1.0\n3.456681 -10.588229 0.000000\n3.456681 10.588229 0.000000\n0.000000 0.000000 3.303829\nMn O F\n6 1 11\ndirect\n0.984477 0.984477 0.000000 Mn\n0.167272 0.833905 0.500000 Mn\n0.522077 0.522077 0.500000 Mn\n0.333927 0.665844 0.000000 Mn\n0.665844 0.333927 0.000000 Mn\n0.833905 0.167272 0.500000 Mn\n0.693992 0.693992 0.000000 O\n0.066370 0.937674 0.500000 F\n0.971971 0.638567 0.000000 F\n0.303322 0.303322 0.000000 F\n0.638567 0.971971 0.000000 F\n0.268014 0.732146 0.500000 F\n0.596968 0.393750 0.500000 F\n0.732146 0.268014 0.500000 F\n0.393750 0.596968 0.500000 F\n0.027910 0.361478 0.000000 F\n0.361478 0.027910 0.000000 F\n0.937674 0.066370 0.500000 F\n",
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"structure_string": "Hf1 Sc1 Au2\n1.0\n-5.264720 6.024192 8.750457\n5.264720 -6.024192 8.750457\n5.264720 6.024192 -8.750457\nHf Sc Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.249472 0.249472 Au\n0.000000 0.750528 0.750528 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sc",
"Au"
],
"chemical_system": "Au-Hf-Sc",
"density": 0.923498460342543,
"density_atomic": 0.003603256522389599,
"volume": 1110.1069199889464,
"volume_molar": 167.13050327058733,
"formula_full": "Hf1 Sc1 Au2",
"formula_reduced": "HfScAu2",
"formula_anonymous": "ABC2",
"energy": -14.50048847,
"energy_per_atom": -3.6251221175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.50048847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0104851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.976000Z",
"spacegroup": 71
},
{
"id": "mp-1235514",
"created_at": "2022-09-04T14:40:28.303328Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.949560 -0.011628 -3.960094\n-2.149184 6.200149 -3.740991\n-0.113242 0.114333 7.854477\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.221394 0.715332 0.408043 K\n0.813352 0.307290 0.591957 K\n0.502815 0.484741 0.000000 Ba\n0.431698 0.915167 0.000000 Li\n0.996015 0.993118 0.000000 Co\n0.176622 0.798625 0.000000 N\n0.812987 0.191935 0.000001 N\n0.190287 0.192120 0.390073 N\n0.800215 0.802047 0.609927 N\n0.187280 0.182654 0.999999 N\n0.806185 0.803444 0.000000 N\n0.652879 0.153773 0.807958 O\n0.844921 0.345815 0.192043 O\n0.167063 0.675885 0.807556 O\n0.359505 0.868328 0.192444 O\n0.344963 0.146786 0.000001 O\n0.655386 0.630027 0.489650 O\n0.837519 0.639116 0.000000 O\n0.650060 0.841523 0.000000 O\n0.821452 0.856693 0.490973 O\n0.330478 0.365719 0.509027 O\n0.165737 0.140377 0.510350 O\n0.155292 0.346813 0.000000 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Li",
"Co",
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"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.7272705414582497,
"density_atomic": 0.06776664773778636,
"volume": 339.3999964259013,
"volume_molar": 8.886585010522934,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -150.23255609,
"energy_per_atom": -6.531850264782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -140.35055609,
"band_gap": 0.918,
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"is_magnetic": true,
"total_magnetization": 2.0039004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.114000Z",
"spacegroup": 8
},
{
"id": "mp-1215404",
"created_at": "2022-09-04T14:40:33.340731Z",
"structure_string": "Zr1 Mn1 Cu2 Se4\n1.0\n2.336608 6.433336 0.000000\n-2.336608 6.433336 0.000000\n0.000000 2.846628 5.969998\nZr Mn Cu Se\n1 1 2 4\ndirect\n0.469943 0.469943 0.202284 Zr\n0.272607 0.272607 0.755451 Mn\n0.105706 0.105706 0.228169 Cu\n0.681040 0.681040 0.601890 Cu\n0.712544 0.712544 0.937360 Se\n0.239883 0.239883 0.398530 Se\n0.493466 0.493466 0.561374 Se\n0.992738 0.992738 0.012442 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Cu",
"Se"
],
"chemical_system": "Cu-Mn-Se-Zr",
"density": 5.450137450456993,
"density_atomic": 0.04457216320948136,
"volume": 179.48422118086128,
"volume_molar": 13.510990551876501,
"formula_full": "Zr1 Mn1 Cu2 Se4",
"formula_reduced": "ZrMn(CuSe2)2",
"formula_anonymous": "ABC2D4",
"energy": -45.68931353,
"energy_per_atom": -5.71116419125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.80131353,
"band_gap": 0.2281999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.00091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.174000Z",
"spacegroup": 8
}
]
}