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{
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"structure_string": "K4 S4 N2 O14\n1.0\n6.663855 -0.529896 2.723624\n1.058785 6.910754 0.982058\n-0.087427 -0.004711 7.496012\nK S N O\n4 4 2 14\ndirect\n0.147243 0.298484 0.341379 K\n0.282686 0.802951 0.924051 K\n0.852758 0.701515 0.658620 K\n0.717315 0.197048 0.075948 K\n0.255892 0.354646 0.830670 S\n0.308894 0.818527 0.373788 S\n0.691108 0.181472 0.626212 S\n0.744109 0.645353 0.169329 S\n0.472871 0.335549 0.607254 N\n0.527131 0.664450 0.392745 N\n0.555207 0.643848 0.551203 O\n0.350978 0.391886 0.961848 O\n0.138922 0.516888 0.775009 O\n0.189537 0.691260 0.330714 O\n0.839518 0.824629 0.122956 O\n0.217714 0.892773 0.560266 O\n0.782288 0.107226 0.439734 O\n0.861080 0.483111 0.224990 O\n0.649023 0.608113 0.038151 O\n0.395631 0.962796 0.214764 O\n0.604370 0.037204 0.785235 O\n0.160483 0.175370 0.877043 O\n0.444794 0.356151 0.448796 O\n0.810464 0.308739 0.669285 O\n",
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{
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"structure_string": "Cr3 Fe2 Sb3 O16\n1.0\n6.039143 0.002512 0.035755\n3.007203 5.237127 0.036471\n0.083581 0.047275 8.825163\nCr Fe Sb O\n3 2 3 16\ndirect\n0.669569 0.167405 0.213185 Cr\n0.167438 0.669537 0.213188 Cr\n0.827389 0.827384 0.699410 Cr\n0.340020 0.339998 0.482717 Fe\n0.679636 0.679607 0.002570 Fe\n0.168912 0.168880 0.211334 Sb\n0.826393 0.332726 0.707646 Sb\n0.332713 0.826400 0.707661 Sb\n0.829564 0.339340 0.104605 O\n0.665479 0.665511 0.583026 O\n0.525042 0.951389 0.831059 O\n0.951398 0.525031 0.831055 O\n0.166501 0.166501 0.592736 O\n0.837828 0.837797 0.116282 O\n0.057597 0.479699 0.350603 O\n0.998059 0.998038 0.321091 O\n0.165832 0.658021 0.596499 O\n0.990622 0.990633 0.816943 O\n0.514342 0.514327 0.841576 O\n0.339026 0.339006 0.099355 O\n0.469705 0.469652 0.341461 O\n0.658029 0.165819 0.596500 O\n0.479721 0.057565 0.350605 O\n0.339380 0.829524 0.104612 O\n",
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{
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"updated_at": "2022-09-04T14:36:21.661698Z",
"structure_string": "Ti2 Fe2 P4 O16\n1.0\n0.000000 4.888121 -0.030594\n5.881626 0.000000 0.000000\n0.000000 -0.033294 -9.858214\nTi Fe P O\n2 2 4 16\ndirect\n0.552225 0.250000 0.227710 Ti\n0.447776 0.750000 0.772289 Ti\n0.053336 0.750000 0.271451 Fe\n0.946664 0.250000 0.728548 Fe\n0.588179 0.750000 0.092035 P\n0.126202 0.250000 0.407283 P\n0.873798 0.750000 0.592716 P\n0.411822 0.250000 0.907965 P\n0.272602 0.041304 0.835564 O\n0.272602 0.458696 0.835564 O\n0.719417 0.548736 0.665685 O\n0.719417 0.951265 0.665685 O\n0.177281 0.750000 0.632590 O\n0.158196 0.250000 0.559360 O\n0.841804 0.750000 0.440639 O\n0.727398 0.541304 0.164435 O\n0.280584 0.451265 0.334314 O\n0.280584 0.048736 0.334314 O\n0.720021 0.250000 0.889544 O\n0.727398 0.958697 0.164435 O\n0.279980 0.750000 0.110455 O\n0.340933 0.250000 0.060541 O\n0.822720 0.250000 0.367409 O\n0.659068 0.750000 0.939458 O\n",
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{
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"created_at": "2022-09-04T14:36:35.792669Z",
"updated_at": "2022-09-04T14:36:35.792687Z",
"structure_string": "Ba6 Fe4 Br4 O10\n1.0\n8.302818 0.000000 -2.935489\n-4.151409 7.190452 -2.935489\n-0.000000 -0.000000 8.806469\nBa Fe Br O\n6 4 4 10\ndirect\n0.651249 0.401249 0.250000 Ba\n0.250000 0.651249 0.401249 Ba\n0.848751 0.098751 0.750000 Ba\n0.401249 0.250000 0.651249 Ba\n0.098751 0.750000 0.848751 Ba\n0.750000 0.848751 0.098751 Ba\n-0.000000 0.312545 0.500000 Fe\n0.187455 0.187455 0.187455 Fe\n0.500000 1.000000 0.312545 Fe\n0.312545 0.500000 1.000000 Fe\n0.500000 0.000000 0.881401 Br\n0.881401 0.500000 -0.000000 Br\n0.618599 0.618599 0.618599 Br\n1.000000 0.881400 0.500000 Br\n0.979048 0.979048 0.979048 O\n0.111874 0.361874 0.750000 O\n1.000000 0.520952 0.500000 O\n0.750000 0.111874 0.361874 O\n0.520952 0.500000 -0.000000 O\n0.138126 0.250000 0.388126 O\n0.250000 0.388126 0.138126 O\n0.388126 0.138126 0.250000 O\n0.361874 0.750000 0.111874 O\n0.500000 0.000000 0.520952 O\n",
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{
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"structure_string": "Ba8 Cd4 Se12\n1.0\n4.528968 0.000000 0.000000\n0.000000 9.320019 0.000000\n0.000000 0.000000 18.039943\nBa Cd Se\n8 4 12\ndirect\n0.750000 0.575219 0.285460 Ba\n0.750000 0.075219 0.214540 Ba\n0.250000 0.924781 0.785460 Ba\n0.750000 0.740821 0.539699 Ba\n0.250000 0.759179 0.039699 Ba\n0.750000 0.240821 0.960301 Ba\n0.250000 0.259179 0.460301 Ba\n0.250000 0.424781 0.714540 Ba\n0.250000 0.874490 0.366451 Cd\n0.250000 0.374490 0.133549 Cd\n0.750000 0.125510 0.633549 Cd\n0.750000 0.625510 0.866451 Cd\n0.250000 0.485143 0.904213 Se\n0.750000 0.189676 0.777902 Se\n0.250000 0.810324 0.222098 Se\n0.750000 0.689676 0.722098 Se\n0.250000 0.115232 0.071969 Se\n0.750000 0.384768 0.571968 Se\n0.250000 0.615232 0.428031 Se\n0.750000 0.014857 0.404213 Se\n0.250000 0.985143 0.595787 Se\n0.750000 0.514857 0.095787 Se\n0.250000 0.310324 0.277902 Se\n0.750000 0.884769 0.928031 Se\n",
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"structure_string": "Mg12 Al4 Pt8\n1.0\n-0.000000 5.940769 5.940769\n5.940769 -0.000000 5.940769\n5.940769 5.940769 0.000000\nMg Al Pt\n12 4 8\ndirect\n0.947990 0.552010 0.947990 Mg\n0.552010 0.947990 0.947990 Mg\n0.947990 0.552010 0.552010 Mg\n0.947990 0.947990 0.552010 Mg\n0.802010 0.802010 0.197990 Mg\n0.197990 0.197990 0.802010 Mg\n0.802010 0.197990 0.802010 Mg\n0.197990 0.802010 0.197990 Mg\n0.802010 0.197990 0.197990 Mg\n0.197990 0.802010 0.802010 Mg\n0.552010 0.947990 0.552010 Mg\n0.552010 0.552010 0.947990 Mg\n0.875000 0.375000 0.375000 Al\n0.375000 0.875000 0.375000 Al\n0.375000 0.375000 0.875000 Al\n0.375000 0.375000 0.375000 Al\n0.527065 0.157645 0.157645 Pt\n0.157645 0.157645 0.157645 Pt\n0.157645 0.157645 0.527065 Pt\n0.157645 0.527065 0.157645 Pt\n0.592355 0.592355 0.592355 Pt\n0.222935 0.592355 0.592355 Pt\n0.592355 0.592355 0.222935 Pt\n0.592355 0.222935 0.592355 Pt\n",
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"structure_string": "Y4 Mn4 B16\n1.0\n3.427092 0.000000 0.000000\n0.000000 5.903585 -0.000000\n0.000000 0.000000 11.412728\nY Mn B\n4 4 16\ndirect\n0.000000 0.125693 0.849521 Y\n0.000000 0.874306 0.150479 Y\n0.000000 0.374306 0.349521 Y\n0.000000 0.625693 0.650479 Y\n0.000000 0.127041 0.583473 Mn\n0.000000 0.872958 0.416527 Mn\n0.000000 0.372958 0.083473 Mn\n0.000000 0.627041 0.916527 Mn\n0.500000 0.525042 0.190764 B\n0.500000 0.474957 0.809236 B\n0.500000 0.887933 0.546279 B\n0.500000 0.112066 0.453721 B\n0.500000 0.612065 0.046279 B\n0.500000 0.387934 0.953722 B\n0.500000 0.861471 0.967898 B\n0.500000 0.780722 0.816494 B\n0.500000 0.638528 0.467898 B\n0.500000 0.361471 0.532102 B\n0.500000 0.025042 0.309236 B\n0.500000 0.219277 0.183506 B\n0.500000 0.719277 0.316494 B\n0.500000 0.280722 0.683506 B\n0.500000 0.138528 0.032102 B\n0.500000 0.974957 0.690764 B\n",
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"volume": 230.9037842799031,
"volume_molar": 5.793896212292716,
"formula_full": "Y4 Mn4 B16",
"formula_reduced": "YMnB4",
"formula_anonymous": "ABC4",
"energy_above_hull": 4.520932170785441,
"spacegroup": 55
},
{
"id": "jvasp-52902",
"created_at": "2022-09-04T14:36:20.644770Z",
"updated_at": "2022-09-04T14:36:20.644796Z",
"structure_string": "H16 S8\n1.0\n-4.081865 4.081865 5.703558\n4.081865 -4.081865 5.703558\n4.081865 4.081865 -5.703558\nH S\n16 8\ndirect\n0.064233 0.781879 0.769438 H\n0.544796 0.762443 0.730564 H\n0.531879 0.262443 0.217646 H\n0.718122 0.435767 0.230564 H\n0.705204 0.935768 0.717646 H\n0.044796 0.314233 0.782355 H\n0.205204 0.487558 0.769438 H\n0.218122 -0.012443 0.282354 H\n0.031878 0.814233 0.269437 H\n0.685768 0.468122 0.730564 H\n0.512443 0.281879 0.717646 H\n0.012443 0.294796 0.230564 H\n0.237558 0.968123 0.782355 H\n0.737558 0.955205 0.269437 H\n0.564233 0.794796 0.282354 H\n0.185767 0.455204 0.217646 H\n0.711520 0.375000 0.836520 S\n0.125000 0.788482 0.163481 S\n0.625000 0.461519 0.336519 S\n0.125000 0.288481 0.663482 S\n0.625000 0.961520 0.836520 S\n0.211519 0.375000 0.336519 S\n0.538481 0.875000 0.163481 S\n0.038481 0.875001 0.663482 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"H",
"S"
],
"chemical_system": "H-S",
"density": 1.1910411232192963,
"density_atomic": 0.06313760645957919,
"volume": 380.1221070261009,
"volume_molar": 9.538120143745687,
"formula_full": "H16 S8",
"formula_reduced": "H2S",
"formula_anonymous": "AB2",
"energy_above_hull": 2.051663333333333,
"spacegroup": 142
}
]
}