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{
"id": "mp-1224047",
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"structure_string": "K4 Nb6 Se12\n1.0\n3.084403 -5.341885 0.000000\n3.084403 5.341885 0.000000\n0.000000 0.000000 16.716597\nK Nb Se\n4 6 12\ndirect\n0.000050 0.666745 0.500000 K\n0.666745 0.000050 0.500000 K\n0.666606 0.333291 0.000000 K\n0.333291 0.666606 0.000000 K\n0.667297 0.333340 0.250003 Nb\n0.999406 0.999406 0.250326 Nb\n0.333340 0.667297 0.250003 Nb\n0.667297 0.333340 0.749997 Nb\n0.999406 0.999406 0.749674 Nb\n0.333340 0.667297 0.749997 Nb\n0.000246 0.330901 0.151732 Se\n0.330901 0.000246 0.151732 Se\n0.668792 0.668792 0.151727 Se\n0.000246 0.330901 0.848268 Se\n0.330901 0.000246 0.848268 Se\n0.668792 0.668792 0.848273 Se\n0.002259 0.333643 0.348426 Se\n0.333643 0.002259 0.348426 Se\n0.664000 0.664000 0.348421 Se\n0.002259 0.333643 0.651574 Se\n0.333643 0.002259 0.651574 Se\n0.664000 0.664000 0.651579 Se\n",
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{
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"formula_full": "Nd12 Ni4 Ge8",
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{
"id": "mp-1220411",
"created_at": "2022-09-04T14:44:21.890753Z",
"structure_string": "Nb1 Cu3 Te2 Se2\n1.0\n0.000000 5.857583 -0.055656\n0.000000 -0.055656 5.857583\n5.838733 0.000000 0.000000\nNb Cu Te Se\n1 3 2 2\ndirect\n0.000000 0.000000 0.996824 Nb\n0.000000 0.500000 0.986860 Cu\n0.500000 0.000000 0.986860 Cu\n0.000000 0.000000 0.505337 Cu\n0.734429 0.734429 0.259656 Te\n0.265571 0.265571 0.259656 Te\n0.758733 0.241267 0.752403 Se\n0.241267 0.758733 0.752403 Se\n",
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{
"id": "mp-568811",
"created_at": "2022-09-04T14:45:53.167954Z",
"structure_string": "Gd6 Cu2 Sn2 Se14\n1.0\n5.184923 -8.980550 0.000000\n5.184923 8.980550 0.000000\n0.000000 0.000000 6.453132\nGd Cu Sn Se\n6 2 2 14\ndirect\n0.208772 0.357164 0.915041 Gd\n0.791228 0.642836 0.415041 Gd\n0.851608 0.208772 0.415041 Gd\n0.642836 0.851608 0.915041 Gd\n0.148392 0.791228 0.915041 Gd\n0.357164 0.148392 0.415041 Gd\n0.000000 0.000000 0.500050 Cu\n0.000000 0.000000 0.000050 Cu\n0.333333 0.666667 0.342097 Sn\n0.666667 0.333333 0.842097 Sn\n0.850632 0.737916 0.975782 Se\n0.887284 0.149368 0.975782 Se\n0.737916 0.887284 0.475782 Se\n0.438197 0.920755 0.163336 Se\n0.517442 0.438197 0.663336 Se\n0.112716 0.850632 0.475782 Se\n0.482558 0.561803 0.163336 Se\n0.149368 0.262084 0.475782 Se\n0.561803 0.079245 0.663336 Se\n0.666667 0.333333 0.236676 Se\n0.333333 0.666667 0.736676 Se\n0.079245 0.517442 0.163336 Se\n0.262084 0.112716 0.975782 Se\n0.920755 0.482558 0.663336 Se\n",
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{
"id": "mp-1245406",
"created_at": "2022-09-04T14:41:54.247267Z",
"structure_string": "Rb8 Ca20 N16\n1.0\n7.936017 0.000000 0.000000\n0.000000 7.936017 0.000000\n0.000000 0.000000 17.493795\nRb Ca N\n8 20 16\ndirect\n0.073647 0.926353 0.250000 Rb\n0.426353 0.926353 0.750000 Rb\n0.073647 0.573647 0.750000 Rb\n0.426353 0.573647 0.250000 Rb\n0.926353 0.073647 0.750000 Rb\n0.573647 0.073647 0.250000 Rb\n0.926353 0.426353 0.250000 Rb\n0.573647 0.426353 0.750000 Rb\n0.750000 0.750000 0.414768 Ca\n0.750000 0.750000 0.914768 Ca\n0.250000 0.250000 0.585232 Ca\n0.250000 0.250000 0.085232 Ca\n0.134244 0.578749 0.436285 Ca\n0.365756 0.578749 0.936285 Ca\n0.134244 0.921251 0.936285 Ca\n0.365756 0.921251 0.436285 Ca\n0.578749 0.134244 0.936285 Ca\n0.921251 0.134244 0.436285 Ca\n0.578749 0.365756 0.436285 Ca\n0.921251 0.365756 0.936285 Ca\n0.865756 0.421251 0.563715 Ca\n0.634244 0.421251 0.063715 Ca\n0.865756 0.078749 0.063715 Ca\n0.634244 0.078749 0.563715 Ca\n0.421251 0.865756 0.063715 Ca\n0.078749 0.865756 0.563715 Ca\n0.421251 0.634244 0.563715 Ca\n0.078749 0.634244 0.063715 Ca\n0.634537 0.052498 0.421054 N\n0.865463 0.052498 0.921054 N\n0.634537 0.447502 0.921054 N\n0.865463 0.447502 0.421054 N\n0.052498 0.634537 0.921054 N\n0.447502 0.634537 0.421054 N\n0.052498 0.865463 0.421054 N\n0.447502 0.865463 0.921054 N\n0.365463 0.947502 0.578946 N\n0.134537 0.947502 0.078946 N\n0.365463 0.552498 0.078946 N\n0.134537 0.552498 0.578946 N\n0.947502 0.365463 0.078946 N\n0.552498 0.365463 0.578946 N\n0.947502 0.134537 0.578946 N\n0.552498 0.134537 0.078946 N\n",
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{
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"structure_string": "Li1 Tb1 Tl2\n1.0\n0.000000 3.686028 3.686028\n3.686028 0.000000 3.686028\n3.686028 3.686028 0.000000\nLi Tb Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\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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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.656000Z",
"spacegroup": 15
},
{
"id": "mp-1206000",
"created_at": "2022-09-04T14:45:03.217306Z",
"structure_string": "Tm3 Mg3 Tl3\n1.0\n3.737904 -6.474239 0.000000\n3.737904 6.474239 0.000000\n0.000000 0.000000 4.656706\nTm Mg Tl\n3 3 3\ndirect\n0.571465 0.000000 0.000000 Tm\n0.000000 0.571465 0.000000 Tm\n0.428535 0.428535 0.000000 Tm\n0.244316 0.000000 0.500000 Mg\n0.000000 0.244316 0.500000 Mg\n0.755684 0.755684 0.500000 Mg\n0.333333 0.666667 0.500000 Tl\n0.666667 0.333333 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Tl"
],
"chemical_system": "Mg-Tl-Tm",
"density": 8.788517633220742,
"density_atomic": 0.03993161021790795,
"volume": 225.3853513766848,
"volume_molar": 15.08113679147173,
"formula_full": "Tm3 Mg3 Tl3",
"formula_reduced": "TmMgTl",
"formula_anonymous": "ABC",
"energy": -27.883648110000003,
"energy_per_atom": -3.0981831233333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.883648110000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.860000Z",
"spacegroup": 189
}
]
}