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{
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{
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{
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"structure_string": "Tl2 In1 Sn1\n1.0\n-5.679481 6.254464 8.846872\n5.679481 -6.254464 8.846872\n5.679481 6.254464 -8.846872\nTl In Sn\n2 1 1\ndirect\n0.000000 0.257750 0.257750 Tl\n0.000000 0.742250 0.742250 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Sn\n",
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{
"id": "mp-1222931",
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"structure_string": "La1 Fe1 Ni4\n1.0\n2.519317 -4.363585 0.000000\n2.519317 4.363585 0.000000\n0.000000 0.000000 3.963391\nLa Fe Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 La\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 Ni\n0.666147 0.833074 0.500000 Ni\n0.166926 0.833074 0.500000 Ni\n0.166926 0.333853 0.500000 Ni\n",
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{
"id": "mp-1211775",
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"structure_string": "K2 Ce2 W4 O16\n1.0\n5.482038 5.203678 0.000000\n-5.482038 5.203678 0.000000\n0.000000 4.472591 6.197023\nK Ce W O\n2 2 4 16\ndirect\n0.689176 0.689176 0.472396 K\n0.310824 0.310824 0.527604 K\n0.700977 0.299023 0.000000 Ce\n0.299023 0.700977 0.000000 Ce\n0.205238 0.205238 0.057091 W\n0.794762 0.794762 0.942909 W\n0.839047 0.160953 0.500000 W\n0.160953 0.839047 0.500000 W\n0.346116 0.094831 0.259314 O\n0.653884 0.905169 0.740686 O\n0.905169 0.653884 0.740686 O\n0.094831 0.346116 0.259314 O\n0.691882 0.214912 0.354665 O\n0.308118 0.785088 0.645335 O\n0.785088 0.308118 0.645335 O\n0.214912 0.691882 0.354665 O\n0.706210 0.960057 0.062934 O\n0.293790 0.039943 0.937066 O\n0.039943 0.293790 0.937066 O\n0.960057 0.706210 0.062934 O\n0.983052 0.983052 0.345450 O\n0.016948 0.016948 0.654550 O\n0.572628 0.572628 0.110871 O\n0.427372 0.427372 0.889129 O\n",
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{
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"structure_string": "Eu1 Al1 O3\n1.0\n3.768155 0.000000 0.000000\n0.000000 3.768155 0.000000\n0.000000 0.000000 3.768155\nEu Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Pu62 Pt40\n1.0\n10.830047 0.000000 -3.133759\n-0.906778 10.792019 -3.133759\n0.000883 0.000960 20.283863\nPu Pt\n62 40\ndirect\n0.166348 0.666348 0.332695 Pu\n0.436893 0.125018 0.424855 Pu\n0.987963 0.299838 0.424855 Pu\n0.563107 0.874982 0.575145 Pu\n0.660058 0.839942 1.000000 Pu\n0.058071 0.356212 0.274082 Pu\n0.356212 0.216011 0.274082 Pu\n0.922239 0.422239 0.844478 Pu\n0.374982 0.063107 0.575145 Pu\n0.849574 0.117798 0.100527 Pu\n0.650426 0.517271 0.899473 Pu\n0.982729 0.849574 0.100527 Pu\n0.799838 0.487963 0.424855 Pu\n0.512037 0.374982 0.575145 Pu\n0.874982 0.012037 0.575145 Pu\n0.558071 0.417869 0.274082 Pu\n0.617798 0.349574 0.100527 Pu\n0.249047 0.382202 0.899473 Pu\n0.941929 0.643788 0.725918 Pu\n0.517271 0.249047 0.899473 Pu\n0.216011 0.917869 0.274082 Pu\n0.716011 0.856212 0.274082 Pu\n0.783989 0.082131 0.725918 Pu\n0.125018 0.987963 0.424855 Pu\n0.012037 0.700162 0.575145 Pu\n0.417869 0.716011 0.274082 Pu\n0.749047 0.017271 0.899473 Pu\n0.487963 0.625018 0.424855 Pu\n0.200162 0.512037 0.575145 Pu\n0.643788 0.783989 0.725918 Pu\n0.856212 0.558071 0.274082 Pu\n0.333652 0.833652 0.667305 Pu\n0.299838 0.436893 0.424855 Pu\n0.482729 0.750953 0.100527 Pu\n0.382202 0.650426 0.899473 Pu\n0.250000 0.750000 0.500000 Pu\n0.441929 0.582131 0.725918 Pu\n0.750953 0.617798 0.100527 Pu\n0.150426 0.882202 0.899473 Pu\n0.422239 0.922239 0.844478 Pu\n0.577761 0.077761 0.155522 Pu\n0.017271 0.150426 0.899473 Pu\n0.582131 0.283989 0.725918 Pu\n0.143788 0.441929 0.725918 Pu\n0.666348 0.166348 0.332695 Pu\n0.917869 0.058071 0.274082 Pu\n0.750000 0.250000 0.500000 Pu\n0.283989 0.143788 0.725918 Pu\n0.117798 0.250953 0.100527 Pu\n0.936893 0.799838 0.424855 Pu\n0.250953 0.982729 0.100527 Pu\n0.882202 0.749047 0.899473 Pu\n0.839942 0.339942 1.000000 Pu\n0.833652 0.333652 0.667305 Pu\n0.349574 0.482729 0.100527 Pu\n0.160058 0.660058 0.000000 Pu\n0.082131 0.941929 0.725918 Pu\n0.077761 0.577761 0.155522 Pu\n0.063107 0.200162 0.575145 Pu\n0.339942 0.160058 0.000000 Pu\n0.625018 0.936893 0.424855 Pu\n0.700162 0.563107 0.575145 Pu\n0.403728 0.903728 0.000000 Pt\n0.392419 0.253986 0.146405 Pt\n0.177147 0.177147 0.354294 Pt\n0.607581 0.746014 0.853595 Pt\n0.967160 0.784395 0.251555 Pt\n0.892419 0.392419 0.146405 Pt\n0.596272 0.096272 1.000000 Pt\n0.467160 0.967160 0.251555 Pt\n0.284395 0.467160 0.251555 Pt\n0.032840 0.215605 0.748445 Pt\n0.677147 0.677147 0.354294 Pt\n0.107581 0.607581 0.853595 Pt\n0.715605 0.532840 0.748445 Pt\n0.322853 0.322853 0.645706 Pt\n0.096272 0.403728 0.000000 Pt\n0.899246 0.899246 0.798492 Pt\n0.753986 0.892419 0.146405 Pt\n0.444512 0.633941 0.578453 Pt\n0.600754 0.600754 0.201508 Pt\n0.253986 0.753986 0.146405 Pt\n0.555488 0.366059 0.421547 Pt\n0.366059 0.866059 0.421547 Pt\n0.399246 0.399246 0.798492 Pt\n0.944512 0.444512 0.578453 Pt\n0.100754 0.100754 0.201508 Pt\n0.246014 0.107581 0.853595 Pt\n0.903728 0.596272 1.000000 Pt\n0.750000 0.750000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.133941 0.944512 0.578453 Pt\n0.746014 0.246014 0.853595 Pt\n0.532840 0.032840 0.748445 Pt\n0.215605 0.715605 0.748445 Pt\n0.784395 0.284395 0.251555 Pt\n0.866059 0.055488 0.421547 Pt\n0.000000 0.000000 0.000000 Pt\n0.633941 0.133941 0.578453 Pt\n0.055488 0.555488 0.421547 Pt\n0.822853 0.822853 0.645706 Pt\n0.250000 0.250000 0.500000 Pt\n",
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"structure_string": "In2 As1 Pt8\n1.0\n4.044711 0.000000 0.000000\n0.000000 4.044711 0.000000\n0.000000 0.000000 11.293519\nIn As Pt\n2 1 8\ndirect\n0.500000 0.500000 0.820871 In\n0.500000 0.500000 0.179129 In\n0.000000 0.000000 0.500000 As\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.637555 Pt\n0.000000 0.500000 0.637555 Pt\n0.500000 0.000000 0.362445 Pt\n0.000000 0.500000 0.362445 Pt\n0.000000 0.000000 0.819554 Pt\n0.000000 0.000000 0.180446 Pt\n",
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"nelements": 3,
"elements": [
"In",
"As",
"Pt"
],
"chemical_system": "As-In-Pt",
"density": 16.763979348615802,
"density_atomic": 0.05953719998169872,
"volume": 184.75843679886384,
"volume_molar": 10.114921027275653,
"formula_full": "In2 As1 Pt8",
"formula_reduced": "In2AsPt8",
"formula_anonymous": "AB2C8",
"energy": -62.49859606,
"energy_per_atom": -5.6816905509090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.49859606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.459000Z",
"spacegroup": 123
},
{
"id": "mp-20120",
"created_at": "2022-09-04T14:42:40.374501Z",
"structure_string": "Fe1 Se1\n1.0\n3.044002 0.000000 0.000000\n0.000000 3.044002 0.000000\n0.000000 0.000000 3.044002\nFe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Fe",
"Se"
],
"chemical_system": "Fe-Se",
"density": 7.936340598806145,
"density_atomic": 0.07090799335607698,
"volume": 28.205564779652523,
"volume_molar": 8.492894065918295,
"formula_full": "Fe1 Se1",
"formula_reduced": "FeSe",
"formula_anonymous": "AB",
"energy": -11.93701623,
"energy_per_atom": -5.968508115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.46501623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8647357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.328000Z",
"spacegroup": 221
}
]
}