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{
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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": "La8 U4 S20\n1.0\n7.569196 0.000000 0.000000\n0.000000 8.203165 0.000000\n0.000000 0.000000 11.999251\nLa U S\n8 4 20\ndirect\n0.524509 0.500639 0.323474 La\n0.975491 0.999361 0.823474 La\n0.475491 0.000639 0.676526 La\n0.024509 0.499361 0.176526 La\n0.475491 0.499361 0.676526 La\n0.024509 0.000639 0.176526 La\n0.524509 0.999361 0.323474 La\n0.975491 0.500639 0.823474 La\n0.070848 0.750000 0.490906 U\n0.429152 0.750000 0.990906 U\n0.929152 0.250000 0.509094 U\n0.570848 0.250000 0.009094 U\n0.841513 0.958478 0.593103 S\n0.658487 0.541522 0.093103 S\n0.158487 0.458478 0.406897 S\n0.341513 0.041522 0.906897 S\n0.158487 0.041522 0.406897 S\n0.341513 0.458478 0.906897 S\n0.841513 0.541522 0.593103 S\n0.658487 0.958478 0.093103 S\n0.832536 0.750000 0.314795 S\n0.667464 0.750000 0.814795 S\n0.167464 0.250000 0.685205 S\n0.332536 0.250000 0.185205 S\n0.453513 0.750000 0.498548 S\n0.046487 0.750000 0.998548 S\n0.546487 0.250000 0.501452 S\n0.953513 0.250000 0.001452 S\n0.196041 0.750000 0.713587 S\n0.303959 0.750000 0.213587 S\n0.803959 0.250000 0.286413 S\n0.696041 0.250000 0.786413 S\n",
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{
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"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.874934 -0.090513 -4.626929\n-0.060719 4.722022 0.054142\n7.526332 -0.043651 4.494735\nLi Cu O F\n1 6 1 11\ndirect\n0.061695 0.774844 0.748340 Li\n0.999246 0.027327 0.021379 Cu\n0.504444 0.556749 0.040087 Cu\n0.334695 0.992125 0.314893 Cu\n0.796591 0.532194 0.337910 Cu\n0.249050 0.348308 0.596487 Cu\n0.648215 0.988663 0.671101 Cu\n0.544391 0.719290 0.242366 O\n0.268353 0.250021 0.097383 F\n0.042063 0.793006 0.252990 F\n0.775810 0.298842 0.087480 F\n0.089361 0.293734 0.404195 F\n0.575518 0.227719 0.423776 F\n0.340188 0.785571 0.606166 F\n0.834982 0.694410 0.584037 F\n0.465723 0.289643 0.762392 F\n0.227882 0.759500 0.937778 F\n0.969825 0.172242 0.725082 F\n0.746969 0.801368 0.919595 F\n",
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{
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"structure_string": "Nd2 Te4 Se2\n1.0\n2.150497 -13.247937 0.000000\n2.150497 13.247937 0.000000\n0.000000 0.000000 4.311383\nNd Te Se\n2 4 2\ndirect\n0.180229 0.819771 0.250000 Nd\n0.819771 0.180229 0.750000 Nd\n0.419973 0.580027 0.750000 Te\n0.580027 0.419973 0.250000 Te\n0.919973 0.080027 0.250000 Te\n0.080027 0.919973 0.750000 Te\n0.293848 0.706152 0.250000 Se\n0.706152 0.293848 0.750000 Se\n",
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{
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{
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"spacegroup": 194
},
{
"id": "mp-1093617",
"created_at": "2022-09-04T14:41:53.153540Z",
"structure_string": "Cu2 Pt1 Au1\n1.0\n-8.254360 0.000000 -4.765657\n-7.519962 0.053631 3.493642\n-5.283390 6.379614 -0.380215\nCu Pt Au\n2 1 1\ndirect\n0.753489 0.000000 0.000000 Cu\n0.246511 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Pt",
"Au"
],
"chemical_system": "Au-Cu-Pt",
"density": 2.095311528627702,
"density_atomic": 0.009722385887262805,
"volume": 411.42164550785395,
"volume_molar": 61.94097652397796,
"formula_full": "Cu2 Pt1 Au1",
"formula_reduced": "Cu2PtAu",
"formula_anonymous": "ABC2",
"energy": -9.29109638,
"energy_per_atom": -2.322774095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.29109638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2720149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.923000Z",
"spacegroup": 71
}
]
}