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{
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"results": [
{
"id": "mp-10089",
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{
"id": "mp-17399",
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"formula_full": "Ba20 Sb16",
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"spacegroup": 62
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{
"id": "mp-6950",
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"structure_string": "Ba2 Sb6\n1.0\n4.314885 5.497006 0.000000\n-4.314885 5.497006 0.000000\n0.000000 2.549352 6.063310\nBa Sb\n2 6\ndirect\n0.334636 0.334636 0.821401 Ba\n0.665364 0.665364 0.178599 Ba\n0.857741 0.416916 0.702749 Sb\n0.583084 0.142259 0.297251 Sb\n0.987287 0.987287 0.728557 Sb\n0.012713 0.012713 0.271443 Sb\n0.416916 0.857741 0.702749 Sb\n0.142259 0.583084 0.297251 Sb\n",
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{
"id": "mp-9908",
"created_at": "2022-09-04T14:42:09.235330Z",
"structure_string": "Ba4 Sb2\n1.0\n-2.649333 2.649333 9.521394\n2.649333 -2.649333 9.521394\n2.649333 2.649333 -9.521394\nBa Sb\n4 2\ndirect\n0.319820 0.319820 0.000000 Ba\n0.680180 0.680180 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.866318 0.866318 0.000000 Sb\n0.133682 0.133682 0.000000 Sb\n",
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{
"id": "mp-542428",
"created_at": "2022-09-04T14:43:04.386292Z",
"structure_string": "Ba22 Sb20\n1.0\n-6.421721 6.687305 9.918345\n6.421721 -6.687305 9.918345\n6.421721 6.687305 -9.918345\nBa Sb\n22 20\ndirect\n0.432897 0.110060 0.322837 Ba\n0.567103 0.889940 0.677163 Ba\n0.212777 0.889940 0.322837 Ba\n0.787223 0.110060 0.677163 Ba\n0.148896 0.148896 0.000000 Ba\n0.851104 0.851104 0.000000 Ba\n0.565322 0.313154 0.252168 Ba\n0.434678 0.686846 0.747832 Ba\n0.939013 0.686846 0.252168 Ba\n0.060987 0.313154 0.747832 Ba\n0.100182 0.428295 0.328113 Ba\n0.899818 0.227931 0.328113 Ba\n0.899818 0.571705 0.671887 Ba\n0.100182 0.772069 0.671887 Ba\n0.304088 0.553676 0.249588 Ba\n0.695912 0.945499 0.249588 Ba\n0.695912 0.446324 0.750412 Ba\n0.304088 0.054501 0.750412 Ba\n0.335238 0.326020 0.661258 Ba\n0.664762 0.326020 0.990782 Ba\n0.335238 0.673980 0.009218 Ba\n0.664762 0.673980 0.338742 Ba\n0.385752 0.385752 0.000000 Sb\n0.614248 0.614248 0.000000 Sb\n0.244897 0.744897 0.500000 Sb\n0.755103 0.255103 0.500000 Sb\n0.848838 0.500000 0.348838 Sb\n0.151162 0.500000 0.651162 Sb\n0.500000 0.114820 0.614820 Sb\n0.500000 0.885180 0.385180 Sb\n0.395215 0.398275 0.424389 Sb\n0.604785 0.029174 0.003060 Sb\n0.026115 0.601725 0.996940 Sb\n0.973885 0.970826 0.575611 Sb\n0.604785 0.601725 0.575611 Sb\n0.395215 0.970826 0.996940 Sb\n0.973885 0.398275 0.003060 Sb\n0.026115 0.029174 0.424389 Sb\n0.129902 0.109533 0.239435 Sb\n0.870098 0.109533 0.979630 Sb\n0.129902 0.890467 0.020370 Sb\n0.870098 0.890467 0.760565 Sb\n",
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{
"id": "mp-2196",
"created_at": "2022-09-04T14:41:06.026968Z",
"structure_string": "Ba6 Sb12\n1.0\n4.469571 0.000000 0.000000\n0.000000 11.758788 0.000000\n0.000000 2.212517 12.467211\nBa Sb\n6 12\ndirect\n0.250000 0.941054 0.766870 Ba\n0.750000 0.058946 0.233130 Ba\n0.250000 0.285235 0.439581 Ba\n0.750000 0.714765 0.560419 Ba\n0.250000 0.620383 0.088466 Ba\n0.750000 0.379617 0.911534 Ba\n0.250000 0.945338 0.450044 Sb\n0.750000 0.054662 0.549956 Sb\n0.250000 0.929722 0.050884 Sb\n0.750000 0.070278 0.949116 Sb\n0.250000 0.593375 0.771879 Sb\n0.750000 0.406625 0.228121 Sb\n0.750000 0.745402 0.274133 Sb\n0.250000 0.254598 0.725867 Sb\n0.750000 0.399320 0.630273 Sb\n0.250000 0.600680 0.369727 Sb\n0.750000 0.708193 0.866908 Sb\n0.250000 0.291807 0.133092 Sb\n",
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{
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{
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{
"id": "mp-9909",
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"structure_string": "Ba10 Sb6\n1.0\n5.067710 -8.777531 0.000000\n5.067710 8.777531 0.000000\n0.000000 0.000000 7.910811\nBa Sb\n10 6\ndirect\n0.000000 0.255787 0.750000 Ba\n0.000000 0.744213 0.250000 Ba\n0.255787 0.255787 0.250000 Ba\n0.255787 0.000000 0.750000 Ba\n0.744213 0.744213 0.750000 Ba\n0.744213 0.000000 0.250000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n0.608882 0.000000 0.750000 Sb\n0.608882 0.608882 0.250000 Sb\n0.000000 0.391118 0.250000 Sb\n0.000000 0.608882 0.750000 Sb\n0.391118 0.391118 0.750000 Sb\n0.391118 0.000000 0.250000 Sb\n",
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{
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{
"id": "mp-16922",
"created_at": "2022-09-04T14:40:11.253923Z",
"structure_string": "Ba16 Sb24\n1.0\n13.693828 0.000000 0.000000\n0.000000 7.036699 0.000000\n0.000000 0.042330 16.022865\nBa Sb\n16 24\ndirect\n0.523189 0.475524 0.253875 Ba\n0.023189 0.524476 0.246125 Ba\n0.476811 0.524476 0.746125 Ba\n0.976811 0.475524 0.753875 Ba\n0.772223 0.978357 0.739528 Ba\n0.272223 0.021643 0.760472 Ba\n0.227777 0.021643 0.260472 Ba\n0.727777 0.978357 0.239528 Ba\n0.873882 0.747001 0.492923 Ba\n0.373882 0.252999 0.007077 Ba\n0.126118 0.252999 0.507077 Ba\n0.626118 0.747001 0.992923 Ba\n0.622764 0.245994 0.494088 Ba\n0.122764 0.754006 0.005912 Ba\n0.377236 0.754006 0.505912 Ba\n0.877236 0.245994 0.994088 Ba\n0.616802 0.755997 0.419085 Sb\n0.116802 0.244003 0.080915 Sb\n0.383198 0.244003 0.580915 Sb\n0.883198 0.755997 0.919085 Sb\n0.980409 0.998503 0.169350 Sb\n0.480409 0.001497 0.330650 Sb\n0.019591 0.001497 0.830650 Sb\n0.519591 0.998503 0.669350 Sb\n0.548679 0.100712 0.844204 Sb\n0.048679 0.899288 0.655796 Sb\n0.451321 0.899288 0.155796 Sb\n0.951321 0.100712 0.344204 Sb\n0.793211 0.410944 0.337420 Sb\n0.293211 0.589056 0.162580 Sb\n0.206789 0.589056 0.662580 Sb\n0.706789 0.410944 0.837420 Sb\n0.632823 0.257167 0.070321 Sb\n0.132823 0.742833 0.429679 Sb\n0.367177 0.742833 0.929679 Sb\n0.867177 0.257167 0.570321 Sb\n0.769225 0.505527 0.160570 Sb\n0.269225 0.494473 0.339430 Sb\n0.230775 0.494473 0.839430 Sb\n0.730775 0.505527 0.660570 Sb\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.506051296483898,
"density_atomic": 0.025907527925274558,
"volume": 1543.9527891419264,
"volume_molar": 23.244752557518197,
"formula_full": "Ba16 Sb24",
"formula_reduced": "Ba2Sb3",
"formula_anonymous": "A2B3",
"energy": -168.29388445,
"energy_per_atom": -4.20734711125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.68588445,
"band_gap": 0.2400999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.083000Z",
"spacegroup": 14
}
]
}