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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-623030",
"created_at": "2022-09-04T14:42:51.615281Z",
"structure_string": "Na12 Cu4 Sn4 Se16\n1.0\n10.320112 0.000000 0.000000\n0.000000 6.907177 0.000000\n0.000000 6.796885 13.152005\nNa Cu Sn Se\n12 4 4 16\ndirect\n0.896748 0.742274 0.483217 Na\n0.360513 0.826690 0.623782 Na\n0.396748 0.257726 0.016783 Na\n0.639487 0.173310 0.376218 Na\n0.882841 0.387693 0.124667 Na\n0.617159 0.387693 0.624667 Na\n0.603252 0.742274 0.983217 Na\n0.382841 0.612307 0.375333 Na\n0.139487 0.826690 0.123782 Na\n0.860513 0.173310 0.876218 Na\n0.117159 0.612307 0.875333 Na\n0.103252 0.257726 0.516783 Na\n0.602269 0.621144 0.786043 Cu\n0.102269 0.378856 0.713957 Cu\n0.397731 0.378856 0.213957 Cu\n0.897731 0.621144 0.286043 Cu\n0.861341 0.889505 0.695234 Sn\n0.638659 0.889505 0.195234 Sn\n0.361341 0.110495 0.804766 Sn\n0.138659 0.110495 0.304766 Sn\n0.158466 0.143715 0.897972 Se\n0.927918 0.230390 0.357286 Se\n0.897380 0.286439 0.659235 Se\n0.681005 0.621355 0.383010 Se\n0.572082 0.230390 0.857286 Se\n0.658466 0.856285 0.602028 Se\n0.102620 0.713561 0.340765 Se\n0.072082 0.769610 0.642714 Se\n0.318995 0.378645 0.616990 Se\n0.427918 0.769610 0.142714 Se\n0.602620 0.286439 0.159235 Se\n0.397380 0.713561 0.840765 Se\n0.341534 0.143715 0.397972 Se\n0.181005 0.378645 0.116990 Se\n0.841534 0.856285 0.102028 Se\n0.818995 0.621355 0.883010 Se\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cu-Na-Se-Sn",
"density": 4.017586226045578,
"density_atomic": 0.03839949737409115,
"volume": 937.5122713009745,
"volume_molar": 15.68286350556049,
"formula_full": "Na12 Cu4 Sn4 Se16",
"formula_reduced": "Na3CuSnSe4",
"formula_anonymous": "ABC3D4",
"energy": -138.16452611,
"energy_per_atom": -3.8379035030555553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.61252611,
"band_gap": 0.5815000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.519000Z",
"spacegroup": 14
},
{
"id": "mp-1181150",
"created_at": "2022-09-04T14:42:50.994409Z",
"structure_string": "Mn10 H16 S2 O24\n1.0\n7.067754 -0.377033 -1.747656\n-2.326766 9.295214 -2.107271\n0.093074 -0.776305 9.057409\nMn H S O\n10 16 2 24\ndirect\n0.959627 0.222440 0.534526 Mn\n0.785545 0.909970 0.822172 Mn\n0.015273 0.430169 0.310158 Mn\n0.044004 0.660718 0.094068 Mn\n0.312546 0.943231 0.878017 Mn\n0.040373 0.777560 0.465474 Mn\n0.955996 0.339282 0.905932 Mn\n0.214455 0.090030 0.177828 Mn\n0.687454 0.056769 0.121983 Mn\n0.984727 0.569831 0.689842 Mn\n0.383434 0.047641 0.787777 H\n0.688844 0.624546 0.760965 H\n0.434496 0.582350 0.936178 H\n0.674009 0.251686 0.342354 H\n0.491025 0.345260 0.051622 H\n0.325991 0.748314 0.657646 H\n0.045310 0.834924 0.976506 H\n0.508975 0.654740 0.948378 H\n0.917352 0.869578 0.216042 H\n0.082648 0.130422 0.783958 H\n0.954690 0.165076 0.023494 H\n0.565504 0.417650 0.063822 H\n0.311156 0.375454 0.239035 H\n0.616566 0.952359 0.212223 H\n0.268405 0.443118 0.601762 H\n0.731595 0.556882 0.398238 H\n0.468396 0.727113 0.410234 S\n0.531604 0.272887 0.589766 S\n0.560300 0.898261 0.918888 O\n0.067802 0.983927 0.835551 O\n0.167398 0.848208 0.060122 O\n0.204544 0.767169 0.681529 O\n0.932198 0.016073 0.164449 O\n0.819398 0.698642 0.785901 O\n0.930211 0.778860 0.244413 O\n0.795456 0.232831 0.318471 O\n0.544055 0.852506 0.362674 O\n0.871880 0.562265 0.445594 O\n0.439700 0.101739 0.081112 O\n0.530883 0.776541 0.592107 O\n0.762059 0.322478 0.646172 O\n0.128120 0.437735 0.554406 O\n0.923058 0.465460 0.100486 O\n0.455945 0.147494 0.637326 O\n0.516860 0.589796 0.336860 O\n0.237941 0.677522 0.353828 O\n0.076942 0.534540 0.899514 O\n0.180602 0.301358 0.214099 O\n0.069789 0.221140 0.755587 O\n0.483140 0.410204 0.663140 O\n0.469117 0.223459 0.407893 O\n0.832602 0.151792 0.939878 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.932542740143387,
"density_atomic": 0.09059872826516345,
"volume": 573.9594914379694,
"volume_molar": 6.6470477845720515,
"formula_full": "Mn10 H16 S2 O24",
"formula_reduced": "Mn5H8SO12",
"formula_anonymous": "AB5C8D12",
"energy": -346.57343292,
"energy_per_atom": -6.66487371,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.40543292,
"band_gap": 0.1321000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.0010701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.999000Z",
"spacegroup": 2
}
]
}