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{
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{
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"formula_full": "Na6 Ag2 S4",
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"formula_anonymous": "AB2C3",
"energy": -42.54924339,
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"spacegroup": 72
},
{
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"created_at": "2022-09-04T14:40:40.980326Z",
"structure_string": "Na6 Mn1 Cl8\n1.0\n0.000000 5.663793 5.663793\n5.663793 0.000000 5.663793\n5.663793 5.663793 0.000000\nNa Mn Cl\n6 1 8\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Cl\n0.773169 0.226831 0.226831 Cl\n0.750000 0.750000 0.750000 Cl\n0.226831 0.773169 0.226831 Cl\n0.226831 0.773169 0.773169 Cl\n0.226831 0.226831 0.773169 Cl\n0.773169 0.773169 0.226831 Cl\n0.773169 0.226831 0.773169 Cl\n",
"nsites": 15,
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"density": 2.1775116726141377,
"density_atomic": 0.041279948441761236,
"volume": 363.3725468713307,
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"formula_full": "Na6 Mn1 Cl8",
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"spacegroup": 225
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{
"id": "mp-34475",
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"structure_string": "Ta8 Mn4 O24\n1.0\n4.793827 0.000000 0.000000\n0.000000 5.200697 0.000000\n0.000000 0.000000 17.416589\nTa Mn O\n8 4 24\ndirect\n0.000000 0.250000 0.218596 Ta\n0.000000 0.250000 0.553984 Ta\n0.500000 0.750000 0.281404 Ta\n0.500000 0.750000 0.946016 Ta\n0.500000 0.250000 0.053984 Ta\n0.500000 0.250000 0.718596 Ta\n0.000000 0.750000 0.446016 Ta\n0.000000 0.750000 0.781404 Ta\n0.000000 0.250000 0.892793 Mn\n0.500000 0.750000 0.607207 Mn\n0.500000 0.250000 0.392793 Mn\n0.000000 0.750000 0.107207 Mn\n0.230586 0.108392 0.128394 O\n0.214633 0.067214 0.465434 O\n0.238072 0.072881 0.787347 O\n0.261928 0.072881 0.287347 O\n0.269414 0.108392 0.628394 O\n0.285367 0.067214 0.965434 O\n0.238072 0.572881 0.212653 O\n0.214633 0.567214 0.534566 O\n0.230586 0.608392 0.871606 O\n0.285367 0.567214 0.034566 O\n0.269414 0.608392 0.371606 O\n0.261928 0.572881 0.712653 O\n0.738072 0.427119 0.287347 O\n0.730586 0.391608 0.628394 O\n0.714633 0.432786 0.965434 O\n0.769414 0.391608 0.128394 O\n0.785367 0.432786 0.465434 O\n0.761928 0.427119 0.787347 O\n0.714633 0.932786 0.034566 O\n0.730586 0.891608 0.371606 O\n0.738072 0.927119 0.712653 O\n0.761928 0.927119 0.212653 O\n0.785367 0.932786 0.534566 O\n0.769414 0.891608 0.871606 O\n",
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],
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"density": 7.844687955573806,
"density_atomic": 0.08290781856884008,
"volume": 434.21718990360904,
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"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.44066984,
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"spacegroup": 60
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{
"id": "mp-36520",
"created_at": "2022-09-04T14:40:40.987000Z",
"structure_string": "Cs2 Cr2 I4\n1.0\n4.374746 -6.829936 0.000000\n4.374746 6.829936 0.000000\n0.000000 0.000000 6.514956\nCs Cr I\n2 2 4\ndirect\n0.340407 0.659593 0.750000 Cs\n0.659593 0.340407 0.250000 Cs\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.141250 0.329771 0.250000 I\n0.670229 0.858750 0.250000 I\n0.329771 0.141250 0.750000 I\n0.858750 0.670229 0.750000 I\n",
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"density": 3.7423651003741014,
"density_atomic": 0.020548448084701652,
"volume": 389.32380523451843,
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"formula_full": "Cs2 Cr2 I4",
"formula_reduced": "CsCrI2",
"formula_anonymous": "ABC2",
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{
"id": "mp-3477",
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"structure_string": "Mg1 Ag1 As1\n1.0\n0.000000 3.148995 3.148995\n3.148995 0.000000 3.148995\n3.148995 3.148995 0.000000\nMg Ag As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 As\n",
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"volume": 62.451936412442365,
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"formula_full": "Mg1 Ag1 As1",
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{
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"structure_string": "Mn4 Cu3 Bi1 O12\n1.0\n-3.742395 -3.744388 3.729803\n-3.744455 3.745983 -3.730268\n3.743990 -3.745005 -3.728825\nMn Cu Bi O\n4 3 1 12\ndirect\n0.499998 0.499994 0.499996 Mn\n0.500001 0.999999 0.999999 Mn\n0.999996 0.500005 0.999996 Mn\n0.999997 0.000000 0.499998 Mn\n0.499995 0.500001 0.000001 Cu\n0.500023 0.999999 0.500025 Cu\n0.000002 0.499999 0.500000 Cu\n0.000000 0.000000 0.999999 Bi\n0.829505 0.690676 0.520413 O\n0.170493 0.309325 0.479585 O\n0.170404 0.690803 0.861170 O\n0.829594 0.309198 0.138828 O\n0.690250 0.520266 0.830051 O\n0.309748 0.479734 0.169947 O\n0.690362 0.860259 0.170087 O\n0.309636 0.139741 0.829910 O\n0.520613 0.829478 0.691142 O\n0.479385 0.170523 0.308855 O\n0.138335 0.829451 0.308876 O\n0.861662 0.170550 0.691121 O\n",
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{
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"structure_string": "Ir1 N9 O12\n1.0\n0.000000 4.732452 4.732452\n4.732452 0.000000 4.732452\n4.732452 4.732452 0.000000\nIr N O\n1 9 12\ndirect\n0.000000 0.000000 0.000000 Ir\n0.712290 0.712290 0.287710 N\n0.287710 0.712290 0.287710 N\n0.712290 0.287710 0.287710 N\n0.287710 0.287710 0.712290 N\n0.712290 0.287710 0.712290 N\n0.287710 0.712290 0.712290 N\n0.500000 0.500000 0.500000 N\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.000000 0.662966 0.337034 O\n0.000000 0.000000 0.337034 O\n0.662966 0.000000 0.337034 O\n0.000000 0.337034 0.662966 O\n0.662966 0.337034 0.000000 O\n0.000000 0.337034 0.000000 O\n0.337034 0.000000 0.000000 O\n0.337034 0.662966 0.000000 O\n0.337034 0.000000 0.662966 O\n0.662966 0.000000 0.000000 O\n0.000000 0.000000 0.662966 O\n0.000000 0.662966 0.000000 O\n",
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{
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"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.261105 0.000002 5.287168\n0.000050 6.882631 0.000000\n-8.847846 -0.000064 -0.225307\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.285672 0.996424 0.747103 Na\n0.285680 0.503582 0.747101 Na\n0.714327 0.496385 0.252846 Na\n0.714337 0.003608 0.252850 Na\n0.878323 0.250006 0.876493 Li\n0.121662 0.749996 0.123485 Li\n0.203303 0.249996 0.358167 Mn\n0.796884 0.750000 0.641936 Mn\n0.717383 0.249998 0.590975 P\n0.282675 0.749997 0.409039 P\n0.761902 0.750004 0.943168 C\n0.237996 0.249998 0.056822 C\n0.267787 0.250011 0.913084 O\n0.732168 0.749994 0.086908 O\n0.992725 0.750001 0.898559 O\n0.007131 0.249998 0.101402 O\n0.570346 0.750011 0.842858 O\n0.429521 0.249995 0.157154 O\n0.172394 0.749998 0.566693 O\n0.827584 0.250001 0.433307 O\n0.421909 0.249995 0.568016 O\n0.578134 0.749997 0.432056 O\n0.807137 0.070282 0.688474 O\n0.807125 0.429725 0.688473 O\n0.192943 0.570258 0.311522 O\n0.192946 0.929732 0.311524 O\n",
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{
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"created_at": "2022-09-04T14:40:41.044826Z",
"structure_string": "Na2 Hg1 As1 Br6\n1.0\n0.000000 5.563767 5.563767\n5.563767 0.000000 5.563767\n5.563767 5.563767 0.000000\nNa Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.760191 0.239808 0.239808 Br\n0.239808 0.239809 0.760191 Br\n0.239808 0.760191 0.760191 Br\n0.239808 0.760192 0.239809 Br\n0.760191 0.239808 0.760192 Br\n0.760191 0.760192 0.239808 Br\n",
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{
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"structure_string": "Ti2 Cr1 Co1\n1.0\n-4.946828 5.263248 7.399021\n4.946828 -5.263248 7.399021\n4.946828 5.263248 -7.399021\nTi Cr Co\n2 1 1\ndirect\n0.000000 0.292079 0.292079 Ti\n0.000000 0.707921 0.707921 Ti\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Co\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.8229506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0009659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.659000Z",
"spacegroup": 71
},
{
"id": "mp-1077498",
"created_at": "2022-09-04T14:40:41.222268Z",
"structure_string": "Er1 Cu4 Ag1\n1.0\n0.000000 3.555386 3.555386\n3.555386 0.000000 3.555386\n3.555386 3.555386 0.000000\nEr Cu Ag\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.624224 0.624224 0.127327 Cu\n0.624224 0.127327 0.624224 Cu\n0.127327 0.624224 0.624224 Cu\n0.624224 0.624224 0.624224 Cu\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Er",
"density": 9.778447569200472,
"density_atomic": 0.06675149253938542,
"volume": 89.8856305940997,
"volume_molar": 9.021731995650514,
"formula_full": "Er1 Cu4 Ag1",
"formula_reduced": "ErCu4Ag",
"formula_anonymous": "ABC4",
"energy": -25.26146095,
"energy_per_atom": -4.210243491666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.26146095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.396000Z",
"spacegroup": 216
}
]
}