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{
"id": "mp-1187989",
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{
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{
"id": "mp-29705",
"created_at": "2022-09-04T14:43:09.379756Z",
"structure_string": "Rb24 Sn8 S28\n1.0\n10.136662 0.000000 0.000000\n0.000000 13.713849 0.000000\n0.000000 0.000000 15.153464\nRb Sn S\n24 8 28\ndirect\n0.937457 0.180477 0.881032 Rb\n0.970667 0.839060 0.189795 Rb\n0.470667 0.660940 0.810205 Rb\n0.029333 0.339060 0.310205 Rb\n0.529333 0.160940 0.689795 Rb\n0.719776 0.860923 0.939004 Rb\n0.219776 0.639077 0.060996 Rb\n0.280224 0.360923 0.560996 Rb\n0.857745 0.430135 0.085300 Rb\n0.357745 0.069865 0.914700 Rb\n0.142255 0.930135 0.414700 Rb\n0.642255 0.569865 0.585300 Rb\n0.855393 0.347984 0.643563 Rb\n0.355393 0.152016 0.356437 Rb\n0.144607 0.847984 0.856437 Rb\n0.644607 0.652016 0.143563 Rb\n0.780224 0.139077 0.439004 Rb\n0.750203 0.884138 0.627991 Rb\n0.062543 0.680477 0.618968 Rb\n0.562543 0.819523 0.381032 Rb\n0.749797 0.115862 0.127991 Rb\n0.249797 0.384138 0.872009 Rb\n0.250203 0.615862 0.372009 Rb\n0.437457 0.319523 0.118968 Rb\n0.875916 0.605493 0.381389 Sn\n0.922446 0.606677 0.862097 Sn\n0.422446 0.893323 0.137903 Sn\n0.077554 0.106677 0.637903 Sn\n0.577554 0.393323 0.362097 Sn\n0.624084 0.394507 0.881389 Sn\n0.124084 0.105493 0.118611 Sn\n0.375916 0.894507 0.618611 Sn\n0.618867 0.229790 0.936713 S\n0.118867 0.270210 0.063287 S\n0.381133 0.729790 0.563287 S\n0.881133 0.770210 0.436713 S\n0.597035 0.328480 0.507727 S\n0.097035 0.171520 0.492273 S\n0.402965 0.828480 0.992273 S\n0.902965 0.671520 0.007727 S\n0.706520 0.304111 0.257368 S\n0.206520 0.195889 0.742632 S\n0.293480 0.804111 0.242632 S\n0.793480 0.695889 0.757368 S\n0.848162 0.103862 0.677228 S\n0.348162 0.396138 0.322772 S\n0.151838 0.603862 0.822772 S\n0.651838 0.896138 0.177228 S\n0.976169 0.496980 0.487030 S\n0.476169 0.003020 0.512970 S\n0.023831 0.996980 0.012970 S\n0.523831 0.503020 0.987030 S\n0.528901 0.411246 0.738290 S\n0.028901 0.088754 0.261710 S\n0.471099 0.911246 0.761710 S\n0.971099 0.588754 0.238290 S\n0.868533 0.427352 0.862614 S\n0.631467 0.572648 0.362614 S\n0.131467 0.927352 0.637386 S\n0.368533 0.072648 0.137386 S\n",
"nsites": 60,
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"formula_full": "Rb24 Sn8 S28",
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"energy": -245.18253491,
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"spacegroup": 19
},
{
"id": "mp-1110901",
"created_at": "2022-09-04T14:42:51.190150Z",
"structure_string": "K2 Li1 Nd1 Br6\n1.0\n0.000000 5.599383 5.599383\n5.599383 0.000000 5.599383\n5.599383 5.599383 0.000000\nK Li Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nd\n0.743499 0.256501 0.256501 Br\n0.256501 0.256501 0.743499 Br\n0.256501 0.743499 0.743499 Br\n0.256501 0.743499 0.256501 Br\n0.743499 0.256501 0.743499 Br\n0.743499 0.743499 0.256501 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.3521580987102575,
"density_atomic": 0.028480622738348674,
"volume": 351.1159180706807,
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"formula_full": "K2 Li1 Nd1 Br6",
"formula_reduced": "K2LiNdBr6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-865528",
"created_at": "2022-09-04T14:45:29.347269Z",
"structure_string": "Ba10 Cd4 Sb10 F2\n1.0\n2.493932 -11.761311 0.000000\n2.493932 11.761311 0.000000\n0.000000 0.000000 15.561753\nBa Cd Sb F\n10 4 10 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.904498 0.095502 0.750000 Ba\n0.095502 0.904498 0.250000 Ba\n0.101439 0.898561 0.750000 Ba\n0.898561 0.101439 0.250000 Ba\n0.725325 0.274675 0.117915 Ba\n0.274675 0.725325 0.617915 Ba\n0.274675 0.725325 0.882085 Ba\n0.725325 0.274675 0.382085 Ba\n0.633483 0.366517 0.589250 Cd\n0.366517 0.633483 0.089250 Cd\n0.366517 0.633483 0.410750 Cd\n0.633483 0.366517 0.910750 Cd\n0.509472 0.490528 0.658474 Sb\n0.490528 0.509472 0.158474 Sb\n0.490528 0.509472 0.341526 Sb\n0.509472 0.490528 0.841526 Sb\n0.708093 0.291907 0.750000 Sb\n0.291907 0.708093 0.250000 Sb\n0.851177 0.148823 0.510149 Sb\n0.148823 0.851177 0.010149 Sb\n0.148823 0.851177 0.489851 Sb\n0.851177 0.148823 0.989851 Sb\n0.349896 0.650104 0.750000 F\n0.650104 0.349896 0.250000 F\n",
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{
"id": "mp-29711",
"created_at": "2022-09-04T14:46:28.036516Z",
"structure_string": "Tl4 Te6\n1.0\n3.330012 6.688621 0.000000\n-3.330012 6.688621 0.000000\n0.000000 2.187008 7.882279\nTl Te\n4 6\ndirect\n0.764615 0.451614 0.550720 Tl\n0.548386 0.235385 0.949280 Tl\n0.235385 0.548386 0.449280 Tl\n0.451614 0.764615 0.050720 Tl\n0.966202 0.677069 0.073002 Te\n0.322931 0.033798 0.426998 Te\n0.033798 0.322931 0.926998 Te\n0.677069 0.966202 0.573002 Te\n0.863532 0.136468 0.250000 Te\n0.136468 0.863532 0.750000 Te\n",
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"formula_full": "Tl4 Te6",
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{
"id": "mp-1028595",
"created_at": "2022-09-04T14:44:21.062317Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n1.751417 -3.033543 0.000000\n1.751417 3.033543 0.000000\n0.000000 0.000000 39.653716\nTe Mo W Se\n6 1 3 2\ndirect\n0.333333 0.666667 0.703919 Te\n0.666667 0.333333 0.047540 Te\n0.666667 0.333333 0.423271 Te\n0.666667 0.333333 0.140321 Te\n0.666667 0.333333 0.516041 Te\n0.333333 0.666667 0.611150 Te\n0.666667 0.333333 0.281797 Mo\n0.333333 0.666667 0.093922 W\n0.333333 0.666667 0.469642 W\n0.666667 0.333333 0.657554 W\n0.333333 0.666667 0.322606 Se\n0.333333 0.666667 0.240985 Se\n",
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{
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{
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{
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"id": "mp-1112208",
"created_at": "2022-09-04T14:47:59.082214Z",
"structure_string": "K2 Hg1 As1 Br6\n1.0\n0.000000 5.599800 5.599800\n5.599800 0.000000 5.599800\n5.599800 5.599800 0.000000\nK Hg As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 As\n0.760758 0.239242 0.239242 Br\n0.239242 0.239242 0.760758 Br\n0.239242 0.760758 0.760758 Br\n0.239242 0.760758 0.239242 Br\n0.760758 0.239242 0.760758 Br\n0.760758 0.760758 0.239242 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Hg-K",
"density": 3.9392675011465212,
"density_atomic": 0.028474260617217667,
"volume": 351.194369343984,
"volume_molar": 21.149419263089005,
"formula_full": "K2 Hg1 As1 Br6",
"formula_reduced": "K2HgAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -29.2804786,
"energy_per_atom": -2.92804786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.0764786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.050698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.424000Z",
"spacegroup": 225
}
]
}