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{
"id": "mp-1080381",
"created_at": "2022-09-04T14:48:01.951937Z",
"structure_string": "Sm1 B2 Ir3\n1.0\n2.758071 -4.777120 0.000000\n2.758071 4.777120 0.000000\n0.000000 0.000000 3.153729\nSm B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Sm\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
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"volume": 83.10477154807471,
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{
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"structure_string": "Bi2 I2 O2\n1.0\n4.028305 0.000000 0.000000\n0.000000 4.028305 0.000000\n0.000000 0.000000 9.759282\nBi I O\n2 2 2\ndirect\n0.000000 0.500000 0.873221 Bi\n0.500000 0.000000 0.126779 Bi\n0.500000 0.000000 0.681227 I\n0.000000 0.500000 0.318773 I\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"updated_at": "2021-11-28T01:38:28.443000Z",
"spacegroup": 129
},
{
"id": "mp-22292",
"created_at": "2022-09-04T14:47:57.987843Z",
"structure_string": "Eu2 Cu2 Sb2\n1.0\n2.264026 -3.921408 0.000000\n2.264026 3.921408 0.000000\n0.000000 0.000000 8.613718\nEu Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n",
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"density_atomic": 0.03922899342518094,
"volume": 152.9480997630855,
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"formula_full": "Eu2 Cu2 Sb2",
"formula_reduced": "EuCuSb",
"formula_anonymous": "ABC",
"energy": -41.66891284,
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"energy_uncorrected": -41.28491284,
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"updated_at": "2021-11-28T01:38:16.088000Z",
"spacegroup": 194
},
{
"id": "mp-1206571",
"created_at": "2022-09-04T14:47:57.969585Z",
"structure_string": "Sm2 Zn1 Sb3\n1.0\n11.377852 0.000000 0.000000\n0.000000 11.377852 0.000000\n0.000000 0.000000 39.681067\nSm Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.241689 Sm\n0.500000 0.500000 0.758311 Sm\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.690666 Sb\n0.500000 0.500000 0.309334 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"density": 0.23643158592506586,
"density_atomic": 0.0011680121171952966,
"volume": 5136.933009229026,
"volume_molar": 515.5888942711262,
"formula_full": "Sm2 Zn1 Sb3",
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"formula_anonymous": "AB2C3",
"energy": -11.56337637,
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"updated_at": "2021-11-28T01:38:26.982000Z",
"spacegroup": 123
},
{
"id": "mp-27484",
"created_at": "2022-09-04T14:48:02.518515Z",
"structure_string": "Tl4 O2\n1.0\n13.214454 -1.812205 0.000000\n13.214454 1.812205 0.000000\n12.965931 0.000000 3.128978\nTl O\n4 2\ndirect\n0.288257 0.288257 0.288257 Tl\n0.711743 0.711743 0.711743 Tl\n0.878478 0.878478 0.878478 Tl\n0.121522 0.121522 0.121522 Tl\n0.583242 0.583242 0.583242 O\n0.416758 0.416758 0.416758 O\n",
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"volume": 149.86114728489318,
"volume_molar": 15.041415390078642,
"formula_full": "Tl4 O2",
"formula_reduced": "Tl2O",
"formula_anonymous": "AB2",
"energy": -24.26636497,
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"updated_at": "2021-11-28T01:38:15.348000Z",
"spacegroup": 166
},
{
"id": "mp-570157",
"created_at": "2022-09-04T14:48:02.945205Z",
"structure_string": "Zr2 Br2 N2\n1.0\n3.639016 0.000000 0.000000\n0.000000 4.171676 0.000000\n0.000000 0.000000 9.003880\nZr Br N\n2 2 2\ndirect\n0.000000 0.500000 0.098365 Zr\n0.500000 0.000000 0.901635 Zr\n0.000000 0.000000 0.667542 Br\n0.500000 0.500000 0.332458 Br\n0.000000 0.000000 0.032045 N\n0.500000 0.500000 0.967955 N\n",
"nsites": 6,
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"Br",
"N"
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"density": 4.498240646416016,
"density_atomic": 0.04389620911870984,
"volume": 136.68606288470195,
"volume_molar": 13.719045177031449,
"formula_full": "Zr2 Br2 N2",
"formula_reduced": "ZrBrN",
"formula_anonymous": "ABC",
"energy": -48.37501406,
"energy_per_atom": -8.062502343333334,
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"updated_at": "2021-11-28T01:38:23.511000Z",
"spacegroup": 59
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{
"id": "mp-864941",
"created_at": "2022-09-04T14:48:09.939627Z",
"structure_string": "Mg2 Sc4\n1.0\n1.664708 -8.335586 0.000000\n1.664708 8.335586 0.000000\n0.000000 0.000000 5.151516\nMg Sc\n2 4\ndirect\n0.940849 0.059151 0.750000 Mg\n0.059151 0.940849 0.250000 Mg\n0.605352 0.394648 0.750000 Sc\n0.275530 0.724470 0.750000 Sc\n0.394648 0.605352 0.250000 Sc\n0.724470 0.275530 0.250000 Sc\n",
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"density": 2.6531995864282782,
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"volume": 142.96813499077743,
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"formula_full": "Mg2 Sc4",
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"energy_per_atom": -4.793840571666666,
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"updated_at": "2021-11-28T01:38:30.178000Z",
"spacegroup": 63
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{
"id": "mp-1077452",
"created_at": "2022-09-04T14:48:09.943794Z",
"structure_string": "K2 Mn2 Cl2\n1.0\n-3.061836 3.070378 5.504650\n3.061836 -3.070378 5.504650\n3.061836 3.070378 -5.504650\nK Mn Cl\n2 2 2\ndirect\n0.250000 0.241988 0.991988 K\n0.750000 0.758012 0.008012 K\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.258553 0.508553 Cl\n0.250000 0.741447 0.491447 Cl\n",
"nsites": 6,
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"Mn",
"Cl"
],
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"density": 2.0775412457285722,
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"volume": 206.99672415460452,
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"formula_full": "K2 Mn2 Cl2",
"formula_reduced": "KMnCl",
"formula_anonymous": "ABC",
"energy": -26.45028463,
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"updated_at": "2021-11-28T01:38:27.184000Z",
"spacegroup": 74
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{
"id": "mp-1094334",
"created_at": "2022-09-04T14:48:11.173417Z",
"structure_string": "Sr2 Mg4\n1.0\n3.173301 -5.496319 0.000000\n3.173301 5.496319 0.000000\n0.000000 0.000000 5.606636\nSr Mg\n2 4\ndirect\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.000000 Sr\n0.712282 0.000000 0.500000 Mg\n0.287718 0.287718 0.500000 Mg\n0.000000 0.712282 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n",
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"volume": 195.5759985356255,
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"formula_full": "Sr2 Mg4",
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"spacegroup": 189
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{
"id": "mp-1207265",
"created_at": "2022-09-04T14:48:09.104203Z",
"structure_string": "La1 Cu2 Se1 O2\n1.0\n4.018100 0.000000 0.000000\n0.000000 4.018100 0.000000\n0.000000 0.000000 12.058340\nLa Cu Se O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.180523 Cu\n0.500000 0.500000 0.819477 Cu\n0.500000 0.500000 0.000000 Se\n0.500000 0.500000 0.671478 O\n0.500000 0.500000 0.328522 O\n",
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"volume": 194.68343806476733,
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{
"id": "mp-1025001",
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"structure_string": "Er1 Ni4 Au1\n1.0\n0.000000 3.472655 3.472655\n3.472655 0.000000 3.472655\n3.472655 3.472655 0.000000\nEr Ni Au\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.625611 0.625611 0.625611 Ni\n0.625611 0.625611 0.123168 Ni\n0.625611 0.123168 0.625611 Ni\n0.123168 0.625611 0.625611 Ni\n0.000000 0.000000 0.000000 Au\n",
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"updated_at": "2021-11-28T01:38:27.600000Z",
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{
"id": "mp-1216649",
"created_at": "2022-09-04T14:48:04.172798Z",
"structure_string": "Ti1 Sn1 O4\n1.0\n3.350794 -3.362273 0.000000\n3.350794 3.362273 0.000000\n0.000000 0.000000 3.102128\nTi Sn O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.203368 0.203368 0.500000 O\n0.796632 0.796632 0.500000 O\n0.685968 0.314032 0.000000 O\n0.314032 0.685968 0.000000 O\n",
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"volume": 69.89891131305731,
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"formula_full": "Ti1 Sn1 O4",
"formula_reduced": "TiSnO4",
"formula_anonymous": "ABC4",
"energy": -48.30132768,
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"updated_at": "2021-11-28T01:38:23Z",
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}
]
}