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{
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{
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{
"id": "mp-1118911",
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"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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"formula_full": "Cs20 Ru20 N40",
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{
"id": "mp-29399",
"created_at": "2022-09-04T14:47:01.241504Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n5.214759 0.000000 3.010742\n1.738253 4.916522 3.010742\n0.000000 0.000000 6.021485\nMn Ni O\n4 2 8\ndirect\n0.500000 0.000000 0.499999 Mn\n0.999999 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500001 Mn\n0.125000 0.124999 0.125000 Ni\n0.875000 0.874999 0.875000 Ni\n0.744341 0.744340 0.744342 O\n0.255660 0.255658 0.733023 O\n0.255659 0.733022 0.255659 O\n0.733024 0.255658 0.255658 O\n0.744341 0.266978 0.744340 O\n0.266977 0.744340 0.744341 O\n0.255660 0.255658 0.255659 O\n0.744341 0.744340 0.266977 O\n",
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{
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"structure_string": "Ti4 Al4 O14\n1.0\n0.000000 4.793391 4.793391\n4.793391 0.000000 4.793391\n4.793391 4.793391 0.000000\nTi Al O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.276562 0.276562 0.723438 O\n0.526562 0.526562 0.973438 O\n0.723438 0.276562 0.723438 O\n0.723438 0.276562 0.276562 O\n0.276562 0.723438 0.723438 O\n0.276562 0.723438 0.276562 O\n0.723438 0.723438 0.276562 O\n0.973438 0.526562 0.526562 O\n0.526562 0.973438 0.973438 O\n0.973438 0.973438 0.526562 O\n0.973438 0.526562 0.973438 O\n0.526562 0.973438 0.526562 O\n",
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{
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"structure_string": "Ti16 Ni8 H8\n1.0\n0.000000 5.717766 5.717766\n5.717766 0.000000 5.717766\n5.717766 5.717766 0.000000\nTi Ni H\n16 8 8\ndirect\n0.809885 0.809885 0.190115 Ti\n0.190115 0.190115 0.809885 Ti\n0.809885 0.190115 0.809885 Ti\n0.190115 0.809885 0.190115 Ti\n0.190115 0.809885 0.809885 Ti\n0.809885 0.190115 0.190115 Ti\n0.440115 0.440115 0.059885 Ti\n0.059885 0.059885 0.440115 Ti\n0.440115 0.059885 0.440115 Ti\n0.059885 0.440115 0.059885 Ti\n0.059885 0.440115 0.440115 Ti\n0.440115 0.059885 0.059885 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.770503 0.409832 0.409832 Ni\n0.409832 0.770503 0.409832 Ni\n0.409832 0.409832 0.770503 Ni\n0.409832 0.409832 0.409832 Ni\n0.479497 0.840168 0.840168 Ni\n0.840168 0.479497 0.840168 Ni\n0.840168 0.840168 0.479497 Ni\n0.840168 0.840168 0.840168 Ni\n0.625000 0.125000 0.125000 H\n0.125000 0.625000 0.125000 H\n0.125000 0.125000 0.625000 H\n0.125000 0.125000 0.125000 H\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n",
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{
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{
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{
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"structure_string": "Nb4 Hg4 O14\n1.0\n0.000000 5.329196 5.329196\n5.329196 0.000000 5.329196\n5.329196 5.329196 0.000000\nNb Hg O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Nb\n0.625000 0.125000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.125000 Hg\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.560761 0.939239 0.560761 O\n0.310761 0.689239 0.310761 O\n0.560761 0.560761 0.939239 O\n0.939239 0.560761 0.560761 O\n0.560761 0.939239 0.939239 O\n0.939239 0.939239 0.560761 O\n0.939239 0.560761 0.939239 O\n0.689239 0.310761 0.310761 O\n0.310761 0.689239 0.689239 O\n0.689239 0.310761 0.689239 O\n0.310761 0.310761 0.689239 O\n0.689239 0.689239 0.310761 O\n",
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"nsites": 10,
"nelements": 2,
"elements": [
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"Os"
],
"chemical_system": "Os-U",
"density": 15.867418436243128,
"density_atomic": 0.04182439360205255,
"volume": 239.09491898788093,
"volume_molar": 14.398632571458156,
"formula_full": "U8 Os2",
"formula_reduced": "U4Os",
"formula_anonymous": "AB4",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.86373188,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:52.856000Z",
"spacegroup": 227
},
{
"id": "mp-10629",
"created_at": "2022-09-04T14:47:05.219261Z",
"structure_string": "Tb2 S4\n1.0\n0.000000 3.906918 3.906918\n3.906918 0.000000 3.906918\n3.906918 3.906918 0.000000\nTb S\n2 4\ndirect\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
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"elements": [
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],
"chemical_system": "S-Tb",
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"density_atomic": 0.05030583548541263,
"volume": 119.27045723631491,
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"formula_full": "Tb2 S4",
"formula_reduced": "TbS2",
"formula_anonymous": "AB2",
"energy": -28.26781439,
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"energy_uncorrected": -26.255814390000005,
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"updated_at": "2021-11-28T01:37:51.148000Z",
"spacegroup": 227
},
{
"id": "mp-27719",
"created_at": "2022-09-04T14:47:05.965608Z",
"structure_string": "Al4 Cu2 O8\n1.0\n0.000000 4.077970 4.077970\n4.077970 0.000000 4.077970\n4.077970 4.077970 0.000000\nAl Cu O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.889700 0.330899 0.889700 O\n0.360300 0.360300 0.919101 O\n0.360300 0.360300 0.360300 O\n0.919101 0.360300 0.360300 O\n0.889700 0.889700 0.889700 O\n0.330899 0.889700 0.889700 O\n0.360300 0.919101 0.360300 O\n0.889700 0.889700 0.330899 O\n",
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"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.444364032129325,
"density_atomic": 0.10322050047197524,
"volume": 135.6319717109011,
"volume_molar": 5.834248751424175,
"formula_full": "Al4 Cu2 O8",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy": -99.91965348,
"energy_per_atom": -7.137118105714285,
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"total_magnetization": 1.9994388,
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"updated_at": "2021-11-28T01:37:51.388000Z",
"spacegroup": 227
}
]
}