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{
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{
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"structure_string": "Sr12 Al14 Cl2 O32\n1.0\n-6.232912 6.232912 6.240734\n6.232912 -6.232912 6.240734\n6.232912 6.232912 -6.240734\nSr Al Cl O\n12 14 2 32\ndirect\n0.979584 0.479584 0.500000 Sr\n0.770416 0.770416 0.000000 Sr\n0.229584 0.229584 0.000000 Sr\n0.520416 0.020416 0.500000 Sr\n0.375000 0.734692 0.859692 Sr\n0.875000 0.515308 0.140308 Sr\n0.875000 0.988228 0.613228 Sr\n0.375000 0.261772 0.386772 Sr\n0.738228 0.125000 0.113228 Sr\n0.011772 0.625000 0.886772 Sr\n0.484692 0.625000 0.359692 Sr\n0.265308 0.125000 0.640308 Sr\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.375000 0.998725 0.123725 Al\n0.875000 0.251275 0.876275 Al\n0.001275 0.125000 0.376275 Al\n0.748725 0.625000 0.623725 Al\n0.093241 0.375005 0.250311 Al\n0.124694 0.842930 0.749689 Al\n0.625306 0.874995 0.218236 Al\n0.656759 0.407070 0.781764 Al\n0.125005 0.343241 0.750311 Al\n0.592930 0.374694 0.249689 Al\n0.624995 0.875306 0.718236 Al\n0.157070 0.906759 0.281764 Al\n0.750000 0.250000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.632615 0.485037 0.941920 O\n0.543117 0.690695 0.058080 O\n0.206883 0.764963 0.647578 O\n0.117385 0.559305 0.352422 O\n0.235037 0.882615 0.441920 O\n0.440695 0.793117 0.558080 O\n0.514963 0.456883 0.147578 O\n0.309305 0.367385 0.852422 O\n0.816974 0.385410 0.865650 O\n0.933026 0.298677 0.068436 O\n0.519759 0.951323 0.134350 O\n0.230241 0.864590 0.931564 O\n0.316311 0.982640 0.255990 O\n0.433689 0.189679 0.166329 O\n0.023350 0.267360 0.833670 O\n0.726650 0.060321 0.744010 O\n0.732640 0.566311 0.755990 O\n0.939679 0.683689 0.666330 O\n0.017360 0.273350 0.333670 O\n0.810321 0.976650 0.244010 O\n0.135410 0.066974 0.365650 O\n0.048677 0.183026 0.568436 O\n0.701323 0.769759 0.634350 O\n0.614590 0.480241 0.431564 O\n0.752733 0.376503 0.244119 O\n0.132384 0.508614 0.755881 O\n0.617616 0.873497 0.876230 O\n0.997267 0.741386 0.123770 O\n0.126503 0.002733 0.744119 O\n0.258614 0.382384 0.255881 O\n0.623497 0.867616 0.376230 O\n0.491386 0.247267 0.623770 O\n",
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"structure_string": "Tb10 Ir6\n1.0\n4.173450 -7.228627 0.000000\n4.173450 7.228627 0.000000\n0.000000 0.000000 6.281250\nTb Ir\n10 6\ndirect\n0.666667 0.333333 0.500000 Tb\n0.333333 0.666667 0.500000 Tb\n0.333333 0.666667 0.000000 Tb\n0.666667 0.333333 0.000000 Tb\n0.739341 0.739341 0.250000 Tb\n0.260659 0.000000 0.250000 Tb\n0.000000 0.260659 0.250000 Tb\n0.260659 0.260659 0.750000 Tb\n0.739341 0.000000 0.750000 Tb\n0.000000 0.739341 0.750000 Tb\n0.389388 0.389388 0.250000 Ir\n0.610612 0.000000 0.250000 Ir\n0.000000 0.610612 0.250000 Ir\n0.610612 0.610612 0.750000 Ir\n0.389388 0.000000 0.750000 Ir\n0.000000 0.389388 0.750000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ir-Tb",
"density": 12.016484132484129,
"density_atomic": 0.04221753552765437,
"volume": 378.9894364989469,
"volume_molar": 14.264548332185873,
"formula_full": "Tb10 Ir6",
"formula_reduced": "Tb5Ir3",
"formula_anonymous": "A3B5",
"energy": -111.37580179,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:46.182000Z",
"spacegroup": 193
},
{
"id": "mp-1118911",
"created_at": "2022-09-04T14:47:00.944130Z",
"structure_string": "Cs20 Ru20 N40\n1.0\n13.745536 0.000000 0.000000\n-0.000000 13.745536 0.000000\n0.000000 0.000000 8.529933\nCs Ru N\n20 20 40\ndirect\n0.100848 0.301958 0.732086 Cs\n0.899152 0.698042 0.732086 Cs\n0.801958 0.899152 0.982086 Cs\n0.198042 0.100848 0.982086 Cs\n0.100742 0.801325 0.487414 Cs\n0.899258 0.198675 0.487414 Cs\n0.301325 0.899258 0.737414 Cs\n0.698675 0.100742 0.737414 Cs\n0.000000 0.500000 0.985441 Cs\n0.000000 -0.000000 0.235441 Cs\n0.600848 0.801958 0.232086 Cs\n0.399152 0.198042 0.232086 Cs\n0.301958 0.399152 0.482086 Cs\n0.698042 0.600848 0.482086 Cs\n0.600742 0.301325 0.987414 Cs\n0.399258 0.698675 0.987414 Cs\n0.801325 0.399258 0.237414 Cs\n0.198675 0.600742 0.237414 Cs\n0.500000 -0.000000 0.485441 Cs\n0.500000 0.500000 0.735441 Cs\n0.000000 -0.000000 0.734695 Ru\n0.000000 0.500000 0.484695 Ru\n0.200264 0.099681 0.485633 Ru\n0.799736 0.900319 0.485633 Ru\n0.099681 0.299736 0.235633 Ru\n0.900319 0.700264 0.235633 Ru\n0.900209 0.200090 0.984154 Ru\n0.099791 0.799910 0.984154 Ru\n0.700090 0.099791 0.234154 Ru\n0.299910 0.900209 0.234154 Ru\n0.500000 0.500000 0.234695 Ru\n0.500000 -0.000000 0.984695 Ru\n0.700264 0.599681 0.985633 Ru\n0.299736 0.400319 0.985633 Ru\n0.599681 0.799736 0.735633 Ru\n0.400319 0.200264 0.735633 Ru\n0.400209 0.700090 0.484154 Ru\n0.599791 0.299910 0.484154 Ru\n0.200090 0.599791 0.734154 Ru\n0.799910 0.400209 0.734154 Ru\n0.100743 0.048778 0.609938 N\n0.899257 0.951222 0.609938 N\n0.048778 0.399257 0.359938 N\n0.951222 0.600743 0.359938 N\n0.600663 0.049139 0.109593 N\n0.399337 0.950861 0.109593 N\n0.049139 0.899337 0.859593 N\n0.950861 0.100663 0.859593 N\n0.299874 0.150274 0.611276 N\n0.700126 0.849726 0.611276 N\n0.150274 0.200126 0.361276 N\n0.849726 0.799874 0.361276 N\n0.799770 0.150329 0.108686 N\n0.200230 0.849671 0.108686 N\n0.150329 0.700230 0.858686 N\n0.849671 0.299770 0.858686 N\n0.000044 0.249745 0.109702 N\n0.999956 0.750255 0.109702 N\n0.749745 0.999956 0.359702 N\n0.250255 0.000044 0.359702 N\n0.600743 0.548778 0.109938 N\n0.399257 0.451222 0.109938 N\n0.548778 0.899257 0.859938 N\n0.451222 0.100743 0.859938 N\n0.100663 0.549139 0.609593 N\n0.899337 0.450861 0.609593 N\n0.549139 0.399337 0.359593 N\n0.450861 0.600663 0.359593 N\n0.799874 0.650274 0.111276 N\n0.200126 0.349726 0.111276 N\n0.650274 0.700126 0.861276 N\n0.349726 0.299874 0.861276 N\n0.299770 0.650329 0.608686 N\n0.700230 0.349671 0.608686 N\n0.650329 0.200230 0.358686 N\n0.349671 0.799770 0.358686 N\n0.500044 0.749745 0.609702 N\n0.499956 0.250255 0.609702 N\n0.249745 0.499956 0.859702 N\n0.750255 0.500044 0.859702 N\n",
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"elements": [
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],
"chemical_system": "Cs-N-Ru",
"density": 5.3987463781525875,
"density_atomic": 0.04963876957698982,
"volume": 1611.6434932159198,
"volume_molar": 12.131929963855468,
"formula_full": "Cs20 Ru20 N40",
"formula_reduced": "CsRuN2",
"formula_anonymous": "ABC2",
"energy": -539.8360427700001,
"energy_per_atom": -6.747950534625001,
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"formation_energy": null,
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"total_magnetization": 0.5398495,
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"updated_at": "2021-11-28T01:37:55.824000Z",
"spacegroup": 227
}
]
}