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{
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{
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"spacegroup": 8
},
{
"id": "mp-1218051",
"created_at": "2022-09-04T14:42:52.521480Z",
"structure_string": "Ta4 Mo1 S8\n1.0\n1.661250 -2.877370 0.000000\n1.661250 2.877370 0.000000\n0.000000 0.000000 25.410429\nTa Mo S\n4 1 8\ndirect\n0.000000 0.000000 0.373257 Ta\n0.000000 0.000000 0.875150 Ta\n0.000000 0.000000 0.626743 Ta\n0.000000 0.000000 0.124850 Ta\n0.000000 0.000000 0.500000 Mo\n0.333333 0.666667 0.436019 S\n0.333333 0.666667 0.936629 S\n0.666667 0.333333 0.563981 S\n0.666667 0.333333 0.063371 S\n0.666667 0.333333 0.688449 S\n0.666667 0.333333 0.186550 S\n0.333333 0.666667 0.311551 S\n0.333333 0.666667 0.813450 S\n",
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"formula_full": "Ta4 Mo1 S8",
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},
{
"id": "mp-1218047",
"created_at": "2022-09-04T14:46:52.867930Z",
"structure_string": "Ta4 Mo1 Se10\n1.0\n1.720071 9.769492 0.000000\n-1.720071 9.769492 0.000000\n0.000000 0.853682 10.477249\nTa Mo Se\n4 1 10\ndirect\n0.133148 0.133148 0.271810 Ta\n0.335622 0.335622 0.677697 Ta\n0.525749 0.525749 0.057674 Ta\n0.730383 0.730383 0.466975 Ta\n0.932167 0.932167 0.870979 Mo\n0.395950 0.395950 0.048019 Se\n0.597867 0.597867 0.452112 Se\n0.000537 0.000537 0.245323 Se\n0.801071 0.801071 0.855877 Se\n0.202338 0.202338 0.651866 Se\n0.731798 0.731798 0.218812 Se\n0.933022 0.933022 0.625425 Se\n0.127704 0.127704 0.022984 Se\n0.330864 0.330864 0.427676 Se\n0.529137 0.529137 0.815171 Se\n",
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"elements": [
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{
"id": "mp-1218097",
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"structure_string": "Ta4 Mo1 Se10\n1.0\n-1.721840 -2.982315 0.000000\n1.721840 -2.982315 0.000000\n1.721840 -0.994105 33.921429\nTa Mo Se\n4 1 10\ndirect\n0.399872 0.200255 0.199617 Ta\n0.799951 0.400098 0.399853 Ta\n0.199956 0.600087 0.599869 Ta\n0.600028 0.799944 0.800084 Ta\n0.999992 0.000017 0.999975 Mo\n0.883218 0.233563 0.649655 Se\n0.283283 0.433435 0.849848 Se\n0.682672 0.634655 0.048017 Se\n0.083118 0.833765 0.249353 Se\n0.483217 0.033566 0.449650 Se\n0.049955 0.900091 0.149864 Se\n0.450023 0.099954 0.350069 Se\n0.850025 0.299949 0.550076 Se\n0.250090 0.499820 0.750271 Se\n0.650600 0.698801 0.951799 Se\n",
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{
"id": "mp-1046352",
"created_at": "2022-09-04T14:43:21.986493Z",
"structure_string": "Ta4 Mo2 O16\n1.0\n3.055792 9.984902 0.000000\n-3.055792 9.984902 0.000000\n0.000000 0.072416 5.146277\nTa Mo O\n4 2 16\ndirect\n0.685895 0.049117 0.248678 Ta\n0.950883 0.314105 0.251322 Ta\n0.314105 0.950883 0.751322 Ta\n0.049117 0.685895 0.748678 Ta\n0.339760 0.660240 0.250000 Mo\n0.660240 0.339760 0.750000 Mo\n0.783386 0.101512 0.919550 O\n0.898488 0.216614 0.580450 O\n0.216614 0.898488 0.080450 O\n0.101512 0.783386 0.419550 O\n0.564172 0.331330 0.431059 O\n0.668670 0.435828 0.068941 O\n0.435828 0.668670 0.568941 O\n0.331330 0.564172 0.931059 O\n0.760030 0.916026 0.576901 O\n0.083974 0.239970 0.923099 O\n0.203900 0.423960 0.646155 O\n0.576040 0.796100 0.853845 O\n0.796100 0.576040 0.353845 O\n0.423960 0.203900 0.146155 O\n0.916026 0.760030 0.076901 O\n0.239970 0.083974 0.423099 O\n",
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{
"id": "mp-1247469",
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{
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{
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{
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{
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{
"id": "mp-1102114",
"created_at": "2022-09-04T14:45:13.617424Z",
"structure_string": "Ta4 N8\n1.0\n5.128845 0.000000 0.000000\n0.000000 5.128845 0.000000\n0.000000 0.000000 5.128845\nTa N\n4 8\ndirect\n0.500000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.143830 0.856170 0.356170 N\n0.856170 0.356170 0.143830 N\n0.356170 0.143830 0.856170 N\n0.643830 0.643830 0.643830 N\n0.856170 0.143830 0.643830 N\n0.143830 0.643830 0.856170 N\n0.643830 0.856170 0.143830 N\n0.356170 0.356170 0.356170 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 10.2876501206594,
"density_atomic": 0.08894520143299049,
"volume": 134.91452947060395,
"volume_molar": 6.7706190586762105,
"formula_full": "Ta4 N8",
"formula_reduced": "TaN2",
"formula_anonymous": "AB2",
"energy": -118.51007011,
"energy_per_atom": -9.875839175833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.62207011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5636317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.342000Z",
"spacegroup": 205
}
]
}