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{
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{
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{
"id": "mp-709066",
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"structure_string": "Rb16 Li4 H12 S16 O64\n1.0\n7.748028 0.000000 0.000000\n0.000000 7.748028 0.000000\n0.000000 0.000000 30.004597\nRb Li H S O\n16 4 12 16 64\ndirect\n0.934642 0.114421 0.474821 Rb\n0.065358 0.885579 0.974821 Rb\n0.114421 0.065358 0.724821 Rb\n0.885579 0.934642 0.224821 Rb\n0.518527 0.227087 0.370003 Rb\n0.481473 0.772913 0.870003 Rb\n0.227087 0.481473 0.620003 Rb\n0.772913 0.518527 0.120003 Rb\n0.635796 0.617999 0.488055 Rb\n0.364204 0.382001 0.988055 Rb\n0.617999 0.364204 0.738055 Rb\n0.382001 0.635796 0.238055 Rb\n0.023852 0.528603 0.359593 Rb\n0.976148 0.471397 0.859593 Rb\n0.528603 0.976148 0.609593 Rb\n0.471397 0.023852 0.109593 Rb\n0.279237 0.871419 0.422454 Li\n0.720763 0.128581 0.922454 Li\n0.871419 0.720763 0.672454 Li\n0.128581 0.279237 0.172454 Li\n0.072241 0.783883 0.538872 H\n0.927759 0.216117 0.038872 H\n0.783883 0.927759 0.788872 H\n0.216117 0.072241 0.288872 H\n0.312810 0.318129 0.523915 H\n0.687190 0.681871 0.023915 H\n0.318129 0.687190 0.773915 H\n0.681871 0.312810 0.273915 H\n0.732272 0.846282 0.323389 H\n0.267728 0.153718 0.823389 H\n0.846282 0.267728 0.573389 H\n0.153718 0.732272 0.073389 H\n0.126045 0.586249 0.485538 S\n0.873955 0.413751 0.985538 S\n0.586249 0.873955 0.735538 S\n0.413751 0.126045 0.235538 S\n0.463420 0.124920 0.488328 S\n0.536580 0.875080 0.988328 S\n0.124920 0.536580 0.738328 S\n0.875080 0.463420 0.238328 S\n0.537212 0.695512 0.360269 S\n0.462788 0.304488 0.860269 S\n0.695512 0.462788 0.610269 S\n0.304488 0.537212 0.110269 S\n0.006603 0.036498 0.356228 S\n0.993397 0.963502 0.856228 S\n0.036498 0.993397 0.606228 S\n0.963502 0.006603 0.106228 S\n0.259055 0.652712 0.454889 O\n0.740945 0.347288 0.954889 O\n0.652712 0.740945 0.704889 O\n0.347288 0.259055 0.204889 O\n0.027685 0.745462 0.506813 O\n0.972315 0.254538 0.006813 O\n0.745462 0.972315 0.756813 O\n0.254538 0.027685 0.256813 O\n0.204762 0.493687 0.523622 O\n0.795238 0.506313 0.023622 O\n0.493687 0.795238 0.773622 O\n0.506313 0.204762 0.273622 O\n0.993772 0.487675 0.462074 O\n0.006228 0.512325 0.962074 O\n0.487675 0.006228 0.712074 O\n0.512325 0.993772 0.212074 O\n0.558827 0.977083 0.505974 O\n0.441173 0.022917 0.005974 O\n0.977083 0.441173 0.755974 O\n0.022917 0.558827 0.255974 O\n0.574265 0.255715 0.467472 O\n0.425735 0.744285 0.967472 O\n0.255715 0.425735 0.717472 O\n0.744285 0.574265 0.217472 O\n0.378919 0.208540 0.531489 O\n0.621081 0.791460 0.031489 O\n0.208540 0.621081 0.781489 O\n0.791460 0.378919 0.281489 O\n0.318459 0.077130 0.458752 O\n0.681541 0.922870 0.958752 O\n0.077130 0.681541 0.708752 O\n0.922870 0.318459 0.208752 O\n0.893319 0.166412 0.377334 O\n0.106681 0.833588 0.877334 O\n0.166412 0.106681 0.627334 O\n0.833588 0.893319 0.127334 O\n0.070770 0.913558 0.390720 O\n0.929230 0.086442 0.890720 O\n0.913558 0.929230 0.640720 O\n0.086442 0.070770 0.140720 O\n0.911662 0.936854 0.321108 O\n0.088338 0.063146 0.821108 O\n0.936854 0.088338 0.571108 O\n0.063146 0.911662 0.071108 O\n0.157607 0.126357 0.334051 O\n0.842393 0.873643 0.834051 O\n0.126357 0.842393 0.584051 O\n0.873643 0.157607 0.084051 O\n0.487008 0.845678 0.387624 O\n0.512992 0.154322 0.887624 O\n0.845678 0.512992 0.637624 O\n0.154322 0.487008 0.137624 O\n0.391105 0.596047 0.342740 O\n0.608895 0.403953 0.842740 O\n0.596047 0.608895 0.592740 O\n0.403953 0.391105 0.092740 O\n0.623905 0.773116 0.316659 O\n0.376095 0.226884 0.816659 O\n0.773116 0.376095 0.566659 O\n0.226884 0.623905 0.066659 O\n0.664243 0.587033 0.383515 O\n0.335757 0.412967 0.883515 O\n0.587033 0.335757 0.633515 O\n0.412967 0.664243 0.133515 O\n",
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{
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{
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"structure_string": "Na32 V8 O28\n1.0\n11.260643 0.000000 0.000000\n0.000000 8.830794 0.000000\n0.000000 3.053348 9.789874\nNa V O\n32 8 28\ndirect\n0.524935 0.877474 0.927326 Na\n0.538467 0.917480 0.642365 Na\n0.259244 0.893946 0.533101 Na\n0.975065 0.877474 0.427326 Na\n0.052120 0.745861 0.713764 Na\n0.961533 0.917480 0.142365 Na\n0.749454 0.713487 0.570782 Na\n0.240756 0.893946 0.033101 Na\n0.530585 0.570181 0.853852 Na\n0.497423 0.658320 0.520727 Na\n0.447880 0.745861 0.213764 Na\n0.770139 0.499511 0.872859 Na\n0.750546 0.713487 0.070782 Na\n0.270139 0.500489 0.627141 Na\n0.969415 0.570181 0.353852 Na\n0.997423 0.341680 0.979273 Na\n0.002577 0.658320 0.020727 Na\n0.030585 0.429819 0.646148 Na\n0.729861 0.499511 0.372859 Na\n0.249454 0.286513 0.929218 Na\n0.229861 0.500489 0.127141 Na\n0.552120 0.254139 0.786236 Na\n0.502577 0.341680 0.479273 Na\n0.469415 0.429819 0.146148 Na\n0.759244 0.106054 0.966899 Na\n0.250546 0.286513 0.429218 Na\n0.038467 0.082520 0.857635 Na\n0.947880 0.254139 0.286236 Na\n0.024935 0.122526 0.572674 Na\n0.740756 0.106054 0.466899 Na\n0.461533 0.082520 0.357635 Na\n0.475065 0.122526 0.072674 Na\n0.797723 0.908312 0.775227 V\n0.702277 0.908312 0.275227 V\n0.285648 0.691938 0.847153 V\n0.214352 0.691938 0.347153 V\n0.785648 0.308062 0.652847 V\n0.714352 0.308062 0.152847 V\n0.297723 0.091688 0.724773 V\n0.202277 0.091688 0.224773 V\n0.889875 0.890267 0.937064 O\n0.197616 0.896552 0.780151 O\n0.889820 0.900455 0.619864 O\n0.610125 0.890267 0.437064 O\n0.674086 0.749969 0.815648 O\n0.302384 0.896552 0.280151 O\n0.610180 0.900455 0.119864 O\n0.384174 0.681787 0.697589 O\n0.825914 0.749969 0.315648 O\n0.150459 0.543959 0.895091 O\n0.115080 0.668967 0.506673 O\n0.115826 0.681787 0.197589 O\n0.349541 0.543959 0.395091 O\n0.615080 0.331033 0.993327 O\n0.384920 0.668967 0.006673 O\n0.650459 0.456041 0.604909 O\n0.884174 0.318213 0.802411 O\n0.884920 0.331033 0.493327 O\n0.849541 0.456041 0.104909 O\n0.174086 0.250031 0.684352 O\n0.615826 0.318213 0.302411 O\n0.389820 0.099545 0.880136 O\n0.697616 0.103448 0.719849 O\n0.325914 0.250031 0.184352 O\n0.389875 0.109733 0.562936 O\n0.110180 0.099545 0.380136 O\n0.802384 0.103448 0.219849 O\n0.110125 0.109733 0.062936 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 2.714129066785452,
"density_atomic": 0.06985039500961157,
"volume": 973.5091689981573,
"volume_molar": 8.621484186555193,
"formula_full": "Na32 V8 O28",
"formula_reduced": "Na8V2O7",
"formula_anonymous": "A2B7C8",
"energy": -379.42538892,
"energy_per_atom": -5.579785131176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.58938892,
"band_gap": 0.4420999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0002778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.776000Z",
"spacegroup": 14
},
{
"id": "mp-6884",
"created_at": "2022-09-04T14:45:58.456813Z",
"structure_string": "Cs2 Li1 Co1 C6 N6\n1.0\n0.000000 5.304054 5.304054\n5.304054 0.000000 5.304054\n5.304054 5.304054 0.000000\nCs Li Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.176819 0.823181 0.176819 C\n0.823181 0.176819 0.823181 C\n0.823181 0.823181 0.176819 C\n0.176819 0.176819 0.823181 C\n0.176819 0.823181 0.823181 C\n0.823181 0.176819 0.176819 C\n0.287601 0.712399 0.287601 N\n0.712399 0.712399 0.287601 N\n0.712399 0.287601 0.712399 N\n0.287601 0.287601 0.712399 N\n0.287601 0.712399 0.712399 N\n0.712399 0.287601 0.287601 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-Cs-Li-N",
"density": 2.714111827214338,
"density_atomic": 0.053612514439850226,
"volume": 298.4377839235831,
"volume_molar": 11.232714643064265,
"formula_full": "Cs2 Li1 Co1 C6 N6",
"formula_reduced": "Cs2LiCo(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -121.09605028,
"energy_per_atom": -7.5685031425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -118.93005028,
"band_gap": 4.2816,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.623000Z",
"spacegroup": 225
}
]
}