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{
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{
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{
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{
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"structure_string": "U1 Ir3\n1.0\n4.051411 0.000000 0.000000\n0.000000 4.051411 0.000000\n0.000000 0.000000 4.051411\nU Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
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{
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"structure_string": "Ba10 Pr5 Nb1 Sn4 O30\n1.0\n8.799818 0.000000 0.000000\n-4.345314 -9.819146 0.000000\n-4.380945 0.024232 -9.852408\nBa Pr Nb Sn O\n10 5 1 4 30\ndirect\n0.249753 0.000632 0.000236 Ba\n0.849297 0.400234 0.801962 Ba\n0.750247 0.999368 0.999764 Ba\n0.452288 0.802317 0.600728 Ba\n0.352161 0.398854 0.801289 Ba\n0.050363 0.198864 0.399432 Ba\n0.949637 0.801136 0.600568 Ba\n0.647839 0.601146 0.198711 Ba\n0.547712 0.197683 0.399272 Ba\n0.150703 0.599766 0.198038 Ba\n0.700056 0.299794 0.100387 Pr\n0.299944 0.700206 0.899613 Pr\n0.900842 0.100353 0.700884 Pr\n0.500000 0.500000 0.500000 Pr\n0.099158 0.899647 0.299116 Pr\n0.000000 0.500000 0.500000 Nb\n0.199893 0.299880 0.100110 Sn\n0.800107 0.700120 0.899890 Sn\n0.400044 0.100209 0.700378 Sn\n0.599956 0.899791 0.299622 Sn\n0.484615 0.821848 0.103320 O\n0.085496 0.223948 0.902826 O\n0.281251 0.497299 0.023208 O\n0.956928 0.310050 0.074792 O\n0.043072 0.689950 0.925208 O\n0.718749 0.502701 0.976792 O\n0.685049 0.622355 0.702930 O\n0.880770 0.897205 0.822781 O\n0.555575 0.708472 0.873580 O\n0.643636 0.091111 0.724989 O\n0.317924 0.902566 0.775187 O\n0.515385 0.178152 0.896680 O\n0.284941 0.022307 0.503145 O\n0.481901 0.297611 0.623219 O\n0.156066 0.109924 0.673445 O\n0.235206 0.490419 0.525295 O\n0.920407 0.309223 0.572957 O\n0.109805 0.574340 0.690071 O\n0.890195 0.425660 0.309929 O\n0.079593 0.690777 0.427043 O\n0.764794 0.509581 0.474705 O\n0.843934 0.890076 0.326555 O\n0.518099 0.702389 0.376781 O\n0.715059 0.977693 0.496855 O\n0.682076 0.097434 0.224813 O\n0.356364 0.908889 0.275011 O\n0.444425 0.291528 0.126420 O\n0.119230 0.102795 0.177219 O\n0.314951 0.377645 0.297070 O\n0.914504 0.776052 0.097174 O\n",
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{
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{
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"structure_string": "K1 Na1 Mg14 O15\n1.0\n8.474502 0.000000 0.000000\n0.000000 8.794658 0.000000\n0.000000 0.000000 4.416866\nK Na Mg O\n1 1 14 15\ndirect\n0.058993 0.000000 0.000000 K\n0.502147 0.500000 0.000000 Na\n0.993151 0.500000 0.000000 Mg\n0.522453 0.000000 0.000000 Mg\n0.995488 0.254821 0.500000 Mg\n0.995488 0.745179 0.500000 Mg\n0.496888 0.250090 0.500000 Mg\n0.496888 0.749910 0.500000 Mg\n0.250948 0.000000 0.500000 Mg\n0.249368 0.500000 0.500000 Mg\n0.762900 0.000000 0.500000 Mg\n0.742724 0.500000 0.500000 Mg\n0.247379 0.281385 -0.000000 Mg\n0.247379 0.718615 0.000000 Mg\n0.756332 0.250085 -0.000000 Mg\n0.756332 0.749915 0.000000 Mg\n0.238401 0.500000 0.000000 O\n0.750149 0.000000 0.000000 O\n0.756946 0.500000 0.000000 O\n0.244939 0.238508 0.500000 O\n0.244939 0.761492 0.500000 O\n0.745611 0.248240 0.500000 O\n0.745611 0.751760 0.500000 O\n0.003520 0.000000 0.500000 O\n0.001086 0.500000 0.500000 O\n0.487770 0.000000 0.500000 O\n0.491650 0.500000 0.500000 O\n0.003250 0.269676 0.000000 O\n0.003250 0.730324 0.000000 O\n0.479011 0.223964 0.000000 O\n0.479011 0.776036 0.000000 O\n",
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{
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"id": "mp-1222684",
"created_at": "2022-09-04T14:40:19.295712Z",
"structure_string": "Li2 Mg3 Si2\n1.0\n7.472666 -2.251238 0.000000\n7.472666 2.251238 0.000000\n6.794451 0.000000 3.839824\nLi Mg Si\n2 3 2\ndirect\n0.745251 0.745251 0.745251 Li\n0.369328 0.369328 0.369328 Li\n0.127001 0.127001 0.127001 Mg\n0.624475 0.624475 0.624475 Mg\n0.881439 0.881439 0.881439 Mg\n0.004328 0.004328 0.004328 Si\n0.498179 0.498179 0.498179 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Si"
],
"chemical_system": "Li-Mg-Si",
"density": 1.8375943320328834,
"density_atomic": 0.054182587794283504,
"volume": 129.19279578482093,
"volume_molar": 11.11453144848752,
"formula_full": "Li2 Mg3 Si2",
"formula_reduced": "Li2Mg3Si2",
"formula_anonymous": "A2B2C3",
"energy": -20.68724276,
"energy_per_atom": -2.9553203942857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.82924276,
"band_gap": 0.2095000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.431000Z",
"spacegroup": 160
},
{
"id": "mp-1206228",
"created_at": "2022-09-04T14:40:14.312927Z",
"structure_string": "Ce2 Ag3 Sb3\n1.0\n3.015752 0.000000 0.000000\n0.000000 3.015752 0.000000\n0.000000 0.000000 23.261607\nCe Ag Sb\n2 3 3\ndirect\n0.500000 0.500000 0.748838 Ce\n0.500000 0.500000 0.251162 Ce\n0.500000 0.500000 0.120736 Ag\n0.500000 0.500000 0.879264 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.382800 Sb\n0.500000 0.500000 0.617200 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Ag",
"Sb"
],
"chemical_system": "Ag-Ce-Sb",
"density": 7.60666284147891,
"density_atomic": 0.03781455759695208,
"volume": 211.55873579874472,
"volume_molar": 15.925456074846148,
"formula_full": "Ce2 Ag3 Sb3",
"formula_reduced": "Ce2(AgSb)3",
"formula_anonymous": "A2B3C3",
"energy": -30.86674285,
"energy_per_atom": -3.85834285625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.29074285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7342451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.430000Z",
"spacegroup": 123
}
]
}