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{
"id": "jvasp-26919",
"created_at": "2022-09-04T14:38:36.328192Z",
"updated_at": "2022-09-04T14:38:36.328212Z",
"structure_string": "K8 Na4 In4 Sb8\n1.0\n7.022898 -0.000000 -0.000000\n0.000000 10.708398 -1.663289\n-0.000000 0.012551 10.836798\nK Na In Sb\n8 4 4 8\ndirect\n0.750000 0.422939 0.077061 K\n0.250000 0.077061 0.422939 K\n0.250000 0.577061 0.922939 K\n0.750000 0.922939 0.577061 K\n0.778034 0.326856 0.673144 K\n0.278034 0.173144 0.826856 K\n0.221966 0.673144 0.326856 K\n0.721966 0.826856 0.173144 K\n0.000000 0.618830 0.618830 Na\n0.500000 0.881170 0.881170 Na\n0.000000 0.381170 0.381170 Na\n0.500000 0.118830 0.118830 Na\n0.000000 0.132396 0.132396 In\n0.500000 0.367604 0.367604 In\n0.000000 0.867604 0.867604 In\n0.500000 0.632396 0.632396 In\n0.208833 0.892928 0.107072 Sb\n0.750000 0.642186 0.857814 Sb\n0.250000 0.857814 0.642186 Sb\n0.250000 0.357813 0.142187 Sb\n0.750000 0.142187 0.357813 Sb\n0.791167 0.107072 0.892928 Sb\n0.291167 0.392928 0.607072 Sb\n0.708833 0.607072 0.392928 Sb\n",
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{
"id": "jvasp-54498",
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"updated_at": "2022-09-04T14:38:36.326697Z",
"structure_string": "Na8 Zn4 Cl16\n1.0\n6.423801 -0.000000 0.000000\n0.000000 7.973220 0.000000\n0.000000 0.000000 13.584366\nNa Zn Cl\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.490499 0.750000 0.769895 Na\n0.990499 0.250000 0.730105 Na\n0.009501 0.750000 0.269895 Na\n0.000000 0.000000 0.000000 Na\n0.509501 0.250000 0.230105 Na\n0.000000 0.500000 0.000000 Na\n0.411422 0.250000 0.908198 Zn\n0.911422 0.750000 0.591802 Zn\n0.588578 0.750000 0.091802 Zn\n0.088578 0.250000 0.408198 Zn\n0.237074 0.750000 0.091173 Cl\n0.756122 0.522293 0.666704 Cl\n0.256122 0.022293 0.833296 Cl\n0.243878 0.022293 0.333296 Cl\n0.243878 0.477707 0.333296 Cl\n0.743878 0.977707 0.166704 Cl\n0.265541 0.250000 0.064475 Cl\n0.234459 0.250000 0.564475 Cl\n0.737074 0.250000 0.408827 Cl\n0.762926 0.250000 0.908827 Cl\n0.734459 0.750000 0.935525 Cl\n0.756122 0.977707 0.666704 Cl\n0.765541 0.750000 0.435525 Cl\n0.262926 0.750000 0.591173 Cl\n0.256122 0.477707 0.833296 Cl\n0.743878 0.522293 0.166704 Cl\n",
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{
"id": "jvasp-119184",
"created_at": "2022-09-04T14:38:36.324249Z",
"updated_at": "2022-09-04T14:38:36.324261Z",
"structure_string": "Hf8 Sc4 Ga12\n1.0\n3.889362 -0.000000 0.249950\n-0.015634 3.834811 0.243277\n-0.005665 -0.008071 30.473395\nHf Sc Ga\n8 4 12\ndirect\n0.732551 0.732550 0.534900 Hf\n0.066149 0.066148 0.867704 Hf\n0.981475 0.481475 0.037051 Hf\n0.314581 0.814580 0.370839 Hf\n0.647980 0.147980 0.704040 Hf\n0.935383 0.935382 0.129235 Hf\n0.267601 0.267601 0.464798 Hf\n0.601187 0.601186 0.797629 Hf\n0.518035 0.018034 0.963931 Sc\n0.399233 0.399233 0.201533 Sc\n0.850685 0.350685 0.298632 Sc\n0.184514 0.684512 0.630976 Sc\n0.222002 0.222001 0.555997 Ga\n0.472668 0.972667 0.054665 Ga\n0.805349 0.305349 0.389304 Ga\n0.139027 0.639026 0.721949 Ga\n0.444485 0.444484 0.111031 Ga\n0.777618 0.777617 0.444767 Ga\n0.111225 0.111225 0.777551 Ga\n0.361114 0.861112 0.277775 Ga\n0.694619 0.194619 0.610762 Ga\n0.028219 0.528218 0.943566 Ga\n0.888751 0.888750 0.222500 Ga\n0.555569 0.555568 0.888866 Ga\n",
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{
"id": "jvasp-33937",
"created_at": "2022-09-04T14:38:36.323329Z",
"updated_at": "2022-09-04T14:38:36.323343Z",
"structure_string": "Te5 Mo4 S3\n1.0\n1.880055 2.857113 -0.000108\n0.247290 -0.163244 -14.114461\n-4.910732 3.231395 0.115591\nTe Mo S\n5 4 3\ndirect\n0.500001 0.372858 0.148723 Te\n0.500001 0.616236 0.850762 Te\n0.500001 0.109377 0.118982 Te\n0.000001 0.379603 0.647834 Te\n-0.000001 0.889322 0.378196 Te\n0.499999 0.752468 0.197898 Mo\n0.500001 0.243198 0.793376 Mo\n0.000001 0.752187 0.697194 Mo\n0.000002 0.241414 0.310073 Mo\n0.500001 0.853884 0.874696 S\n0.000000 0.650209 0.354949 S\n0.000003 0.139244 0.627322 S\n",
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{
"id": "jvasp-34194",
"created_at": "2022-09-04T14:38:36.318887Z",
"updated_at": "2022-09-04T14:38:36.318910Z",
"structure_string": "Nb1 W17 Se36\n1.0\n10.013605 0.000000 -0.000000\n-5.006802 8.672037 0.000000\n-0.000000 0.000000 13.145172\nNb W Se\n1 17 36\ndirect\n0.222222 0.444444 0.750000 Nb\n0.111130 0.222261 0.250000 W\n0.888890 0.777778 0.750000 W\n0.777763 0.888905 0.250000 W\n0.111143 0.888905 0.250000 W\n0.888589 0.109796 0.750000 W\n0.111131 0.555537 0.250000 W\n0.888589 0.445459 0.750000 W\n0.221207 0.109796 0.750000 W\n0.556872 0.445459 0.750000 W\n0.444406 0.555537 0.250000 W\n0.221207 0.778079 0.750000 W\n0.777713 0.222189 0.250000 W\n0.556872 0.778079 0.750000 W\n0.777763 0.555525 0.250000 W\n0.444477 0.222189 0.250000 W\n0.555556 0.111111 0.750000 W\n0.444477 0.888955 0.250000 W\n0.222222 0.444444 0.122432 Se\n0.778140 0.222403 0.876936 Se\n0.222243 0.777780 0.122517 Se\n0.444264 0.222403 0.876936 Se\n0.555538 0.777780 0.122517 Se\n0.222222 0.444444 0.377568 Se\n0.777917 0.555834 0.622429 Se\n0.222243 0.777780 0.377483 Se\n0.777917 0.555834 0.877571 Se\n0.108951 0.217902 0.621064 Se\n0.444264 0.222403 0.623064 Se\n0.888890 0.777778 0.377486 Se\n0.777917 0.888751 0.622429 Se\n0.222243 0.111130 0.377483 Se\n0.110834 0.888751 0.622429 Se\n0.888888 0.111130 0.377483 Se\n0.888890 0.777778 0.122514 Se\n0.108951 0.217902 0.878936 Se\n0.222243 0.111130 0.122517 Se\n0.777917 0.888751 0.877571 Se\n0.888888 0.111130 0.122517 Se\n0.110834 0.888751 0.877571 Se\n0.108951 0.557716 0.621064 Se\n0.888888 0.444424 0.377483 Se\n0.448764 0.557716 0.621064 Se\n0.555538 0.444424 0.377483 Se\n0.444264 0.888528 0.623064 Se\n0.555556 0.111111 0.377556 Se\n0.888888 0.444424 0.122517 Se\n0.108951 0.557716 0.878936 Se\n0.555538 0.444424 0.122517 Se\n0.448764 0.557716 0.878936 Se\n0.555556 0.111111 0.122444 Se\n0.444264 0.888528 0.876936 Se\n0.555538 0.777780 0.377483 Se\n0.778140 0.222403 0.623064 Se\n",
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{
"id": "jvasp-111025",
"created_at": "2022-09-04T14:38:36.318741Z",
"updated_at": "2022-09-04T14:38:36.318763Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n6.213289 0.001160 3.313219\n4.883193 3.841794 3.313219\n-0.007371 -0.002553 9.964842\nMn Zn Se\n1 4 5\ndirect\n0.000976 0.000977 0.998997 Mn\n0.600690 0.600689 0.596355 Zn\n0.199040 0.199039 0.201314 Zn\n0.801672 0.801671 0.799068 Zn\n0.398121 0.398120 0.403375 Zn\n0.798869 0.798868 0.551782 Se\n0.397247 0.397246 0.154989 Se\n0.001666 0.001667 0.745941 Se\n0.598775 0.598774 0.348908 Se\n0.202946 0.202947 0.949270 Se\n",
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{
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"structure_string": "Tm16 In4 Rh4\n1.0\n8.191937 -0.000000 4.729617\n2.730646 7.723432 4.729617\n0.000000 0.000000 9.459234\nTm In Rh\n16 4 4\ndirect\n0.062268 0.437733 0.062267 Tm\n0.650064 0.650063 0.650063 Tm\n0.650063 0.049812 0.650063 Tm\n0.810566 0.810565 0.189435 Tm\n0.189435 0.810565 0.810565 Tm\n0.189435 0.189435 0.810565 Tm\n0.062267 0.062267 0.437733 Tm\n0.810566 0.189435 0.810565 Tm\n0.437733 0.437733 0.062267 Tm\n0.810566 0.189435 0.189435 Tm\n0.049812 0.650063 0.650063 Tm\n0.437733 0.062267 0.437733 Tm\n0.650064 0.650063 0.049812 Tm\n0.437733 0.062267 0.062267 Tm\n0.062268 0.437733 0.437733 Tm\n0.189435 0.810565 0.189435 Tm\n0.416141 0.416140 0.416140 In\n0.416141 0.416140 0.751578 In\n0.751579 0.416140 0.416140 In\n0.416141 0.751578 0.416140 In\n0.857603 0.857602 0.427192 Rh\n0.857603 0.427192 0.857602 Rh\n0.857603 0.857602 0.857603 Rh\n0.427193 0.857602 0.857602 Rh\n",
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{
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"structure_string": "Si12 N16\n1.0\n4.585465 0.000000 0.000000\n0.000000 5.589829 0.000000\n0.000000 0.000000 9.529726\nSi N\n12 16\ndirect\n0.559674 0.750000 0.093490 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.988801 0.250000 0.724966 Si\n0.511197 0.250000 0.224966 Si\n0.011198 0.750000 0.275034 Si\n0.440325 0.250000 0.906511 Si\n0.488802 0.750000 0.775035 Si\n0.059674 0.250000 0.406510 Si\n0.940325 0.750000 0.593490 Si\n0.257355 0.495331 0.837403 N\n0.742294 0.750000 0.929348 N\n0.687841 0.250000 0.408163 N\n0.257355 0.004670 0.837403 N\n0.257705 0.250000 0.070653 N\n0.742644 0.995331 0.162598 N\n0.757705 0.750000 0.429347 N\n0.187841 0.750000 0.091837 N\n0.757355 0.995331 0.662598 N\n0.757355 0.504670 0.662598 N\n0.242294 0.250000 0.570653 N\n0.242644 0.004670 0.337402 N\n0.242644 0.495331 0.337402 N\n0.312158 0.750000 0.591838 N\n0.742644 0.504670 0.162598 N\n0.812158 0.250000 0.908163 N\n",
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{
"id": "jvasp-34071",
"created_at": "2022-09-04T14:38:36.311685Z",
"updated_at": "2022-09-04T14:38:36.311695Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-1.543696 3.080000 0.000000\n0.000001 -0.000000 -13.956969\n-7.176090 -5.523719 0.000001\nTe Mo S\n8 6 4\ndirect\n0.900309 0.617249 0.800595 Te\n0.099691 0.117249 0.199406 Te\n0.099692 0.382751 0.199406 Te\n0.775071 0.119163 0.550154 Te\n0.224930 0.619163 0.449848 Te\n0.224930 0.880837 0.449848 Te\n0.775071 0.380837 0.550154 Te\n0.900309 0.882752 0.800595 Te\n0.785143 0.750000 0.570255 Mo\n0.888807 0.250000 0.777608 Mo\n0.458695 0.750000 0.917369 Mo\n0.541304 0.250000 0.082631 Mo\n0.111193 0.750000 0.222393 Mo\n0.214858 0.250000 0.429747 Mo\n0.436648 0.140436 0.873288 S\n0.563352 0.859564 0.126712 S\n0.563351 0.640436 0.126712 S\n0.436648 0.359564 0.873288 S\n",
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{
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"created_at": "2022-09-04T14:38:36.310751Z",
"updated_at": "2022-09-04T14:38:36.310771Z",
"structure_string": "Nb2 Mo1 Os1\n1.0\n3.933989 0.000000 2.271290\n1.311330 3.709001 2.271290\n-0.000000 -0.000000 4.542580\nNb Mo Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Os\n",
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{
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"created_at": "2022-09-04T14:38:36.306567Z",
"updated_at": "2022-09-04T14:38:36.306586Z",
"structure_string": "Cr3 Au1 O8\n1.0\n5.055875 -0.060178 0.510036\n2.160221 4.571536 0.510036\n0.252123 0.157622 7.804418\nCr Au O\n3 1 8\ndirect\n0.670328 0.670328 0.298439 Cr\n0.329672 0.329672 0.701563 Cr\n-0.000000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Au\n0.302963 0.808294 0.323343 O\n0.697037 0.191706 0.676658 O\n0.789533 0.789533 0.445960 O\n0.191706 0.697037 0.676658 O\n0.210467 0.210467 0.554041 O\n0.227634 0.227634 0.902017 O\n0.808294 0.302963 0.323343 O\n0.772366 0.772366 0.097984 O\n",
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{
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"created_at": "2022-09-04T14:38:36.300170Z",
"updated_at": "2022-09-04T14:38:36.300182Z",
"structure_string": "Te8 Mo8 S8\n1.0\n-3.377899 0.197435 -0.000000\n0.000000 -0.000001 13.691739\n0.679689 11.628758 -0.000000\nTe Mo S\n8 8 8\ndirect\n0.000001 0.886606 0.688402 Te\n0.500001 0.883822 0.422488 Te\n0.999999 0.383823 0.327511 Te\n0.999999 0.116177 0.327511 Te\n0.500001 0.616178 0.422488 Te\n0.499999 0.386607 0.061598 Te\n0.499999 0.113393 0.061598 Te\n0.000001 0.613394 0.688402 Te\n0.999999 0.250000 0.150864 Mo\n0.000001 0.750000 0.859472 Mo\n0.499999 0.250000 0.890528 Mo\n0.500001 0.750000 0.599136 Mo\n0.999999 0.250000 0.657180 Mo\n0.000001 0.750000 0.329183 Mo\n0.499999 0.250000 0.420817 Mo\n0.500001 0.750000 0.092820 Mo\n0.000001 0.862306 0.168990 S\n0.499999 0.137691 0.581009 S\n0.500001 0.637820 0.934332 S\n0.999999 0.137818 0.815669 S\n0.999999 0.362182 0.815669 S\n0.500001 0.862180 0.934332 S\n0.000001 0.637694 0.168990 S\n0.499999 0.362309 0.581009 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Te",
"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.291999491490546,
"density_atomic": 0.04447249460616841,
"volume": 539.6594054940008,
"volume_molar": 13.54127042642829,
"formula_full": "Te8 Mo8 S8",
"formula_reduced": "TeMoS",
"formula_anonymous": "ABC",
"energy_above_hull": 2.411411222222222,
"spacegroup": 59
}
]
}