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{
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{
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{
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"spacegroup": 62
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{
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{
"id": "mp-1097140",
"created_at": "2022-09-04T14:39:25.249051Z",
"structure_string": "Si1 Tc2 Sb1\n1.0\n-4.828235 5.571148 7.875423\n4.828235 -5.571148 7.875423\n4.828235 5.571148 -7.875423\nSi Tc Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.235342 0.235342 Tc\n0.000000 0.764658 0.764658 Tc\n0.000000 0.500000 0.500000 Sb\n",
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{
"id": "mp-1205042",
"created_at": "2022-09-04T14:43:00.434850Z",
"structure_string": "K4 Al4 S8 O56\n1.0\n15.138070 0.000000 0.000000\n0.000000 15.138070 0.000000\n0.000000 0.000000 15.138070\nK Al S O\n4 4 8 56\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.324715 0.675285 0.175285 S\n0.675285 0.175285 0.324715 S\n0.175285 0.324715 0.675285 S\n0.824715 0.824715 0.824715 S\n0.675285 0.324715 0.824715 S\n0.324715 0.824715 0.675285 S\n0.824715 0.675285 0.324715 S\n0.175285 0.175285 0.175285 S\n0.267734 0.732266 0.232266 O\n0.732266 0.232266 0.267734 O\n0.232266 0.267734 0.732266 O\n0.767734 0.767734 0.767734 O\n0.732266 0.267734 0.767734 O\n0.267734 0.767734 0.732266 O\n0.767734 0.732266 0.267734 O\n0.232266 0.232266 0.232266 O\n0.118277 0.813847 0.314051 O\n0.881723 0.313847 0.185949 O\n0.381723 0.186153 0.814051 O\n0.618277 0.686153 0.685949 O\n0.314051 0.118277 0.813847 O\n0.185949 0.881723 0.313847 O\n0.814051 0.381723 0.186153 O\n0.685949 0.618277 0.686153 O\n0.813847 0.314051 0.118277 O\n0.313847 0.185949 0.881723 O\n0.186153 0.814051 0.381723 O\n0.686153 0.685949 0.618277 O\n0.881723 0.186153 0.685949 O\n0.118277 0.686153 0.814051 O\n0.618277 0.813847 0.185949 O\n0.381723 0.313847 0.314051 O\n0.685949 0.881723 0.186153 O\n0.814051 0.118277 0.686153 O\n0.185949 0.618277 0.813847 O\n0.314051 0.381723 0.313847 O\n0.186153 0.685949 0.881723 O\n0.686153 0.814051 0.118277 O\n0.813847 0.185949 0.618277 O\n0.313847 0.314051 0.381723 O\n0.116103 0.975576 0.476180 O\n0.883897 0.475576 0.023820 O\n0.383897 0.024424 0.976180 O\n0.616103 0.524424 0.523820 O\n0.476180 0.116103 0.975576 O\n0.023820 0.883897 0.475576 O\n0.976180 0.383897 0.024424 O\n0.523820 0.616103 0.524424 O\n0.975576 0.476180 0.116103 O\n0.475576 0.023820 0.883897 O\n0.024424 0.976180 0.383897 O\n0.524424 0.523820 0.616103 O\n0.883897 0.024424 0.523820 O\n0.116103 0.524424 0.976180 O\n0.616103 0.975576 0.023820 O\n0.383897 0.475576 0.476180 O\n0.523820 0.883897 0.024424 O\n0.976180 0.116103 0.524424 O\n0.023820 0.616103 0.975576 O\n0.476180 0.383897 0.475576 O\n0.024424 0.523820 0.883897 O\n0.524424 0.976180 0.116103 O\n0.975576 0.023820 0.616103 O\n0.475576 0.476180 0.383897 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Ba1 Hg2 Sb1\n1.0\n-5.880127 7.010871 9.789373\n5.880127 -7.010871 9.789373\n5.880127 7.010871 -9.789373\nBa Hg Sb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.228019 0.228019 Hg\n0.000000 0.771981 0.771981 Hg\n0.000000 0.000000 0.000000 Sb\n",
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"total_magnetization": 0.0012678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.673000Z",
"spacegroup": 71
},
{
"id": "mp-1096387",
"created_at": "2022-09-04T14:45:23.814607Z",
"structure_string": "Sc1 Ti1 Rh2\n1.0\n-4.532923 5.477215 7.351679\n4.532923 -5.477215 7.351679\n4.532923 5.477215 -7.351679\nSc Ti Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ti\n0.000000 0.261844 0.261844 Rh\n0.000000 0.738156 0.738156 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ti",
"Rh"
],
"chemical_system": "Rh-Sc-Ti",
"density": 0.6792092047180909,
"density_atomic": 0.005478672412413118,
"volume": 730.1038826371758,
"volume_molar": 109.91970876658982,
"formula_full": "Sc1 Ti1 Rh2",
"formula_reduced": "ScTiRh2",
"formula_anonymous": "ABC2",
"energy": -20.49841252,
"energy_per_atom": -5.12460313,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.49841252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.609000Z",
"spacegroup": 71
}
]
}