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{
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{
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"structure_string": "H24 C28 S2 N4\n1.0\n5.878051 0.000029 -0.000128\n0.000299 7.321886 0.000115\n0.000304 -0.000051 12.605569\nH C S N\n24 28 2 4\ndirect\n0.864035 0.550487 0.378184 H\n0.141201 0.292945 0.239910 H\n0.141218 0.292936 0.074924 H\n0.277615 0.050508 0.936649 H\n0.187754 0.926542 0.757994 H\n0.594471 0.250360 0.967362 H\n0.588209 0.901358 0.657422 H\n0.853306 0.787540 0.657422 H\n0.277600 0.050501 0.378180 H\n0.187745 0.926532 0.556837 H\n0.502856 0.126680 0.526494 H\n0.594459 0.250366 0.347477 H\n0.502862 0.126679 0.788345 H\n0.000381 0.792947 0.074918 H\n0.000398 0.792961 0.239911 H\n0.953929 0.426517 0.556837 H\n0.638776 0.626701 0.526484 H\n0.553477 0.401386 0.657417 H\n0.288411 0.287546 0.657420 H\n0.547137 0.750377 0.347467 H\n0.953923 0.426530 0.757987 H\n0.864019 0.550492 0.936640 H\n0.638774 0.626695 0.788351 H\n0.547126 0.750360 0.967369 H\n0.773250 0.923871 0.657419 C\n0.838262 0.017944 0.554643 C\n0.058049 0.002237 0.513128 C\n0.109322 0.069949 0.412487 C\n0.673914 0.110877 0.494677 C\n0.838269 0.017949 0.760192 C\n0.673922 0.110879 0.820160 C\n0.109335 0.069956 0.902344 C\n0.940549 0.153648 0.962933 C\n0.722925 0.178760 0.920822 C\n0.904097 0.145606 0.157416 C\n0.722914 0.178761 0.394014 C\n0.058058 0.002244 0.801703 C\n0.940535 0.153648 0.351900 C\n0.467719 0.610888 0.494670 C\n0.083600 0.502237 0.801699 C\n0.201079 0.653650 0.351898 C\n0.032313 0.569942 0.412487 C\n0.083608 0.502228 0.513127 C\n0.237495 0.645599 0.157414 C\n0.418699 0.678769 0.394008 C\n0.303393 0.517949 0.554639 C\n0.303389 0.517954 0.760190 C\n0.467714 0.610886 0.820162 C\n0.418689 0.678760 0.920824 C\n0.201064 0.653645 0.962931 C\n0.032300 0.569946 0.902338 C\n0.368430 0.423884 0.657416 C\n0.439251 0.478716 0.157416 S\n0.702330 0.978747 0.157416 S\n0.995543 0.215343 0.066906 N\n0.146055 0.715342 0.066904 N\n0.146074 0.715357 0.247925 N\n0.995527 0.215350 0.247926 N\n",
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{
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"created_at": "2022-09-04T14:36:18.137551Z",
"updated_at": "2022-09-04T14:36:18.137586Z",
"structure_string": "Ti2 Cu2 Ge2 As2\n1.0\n3.644037 -0.000000 -0.000000\n-0.000000 3.644037 -0.000000\n-0.000000 0.000000 9.378622\nTi Cu Ge As\n2 2 2 2\ndirect\n0.750001 0.750001 0.778484 Ti\n0.250000 0.250000 0.221516 Ti\n0.250000 0.750001 0.500000 Cu\n0.750001 0.250000 0.500000 Cu\n0.250000 0.750001 0.000000 Ge\n0.750001 0.250000 0.000000 Ge\n0.750001 0.750001 0.311471 As\n0.250000 0.250000 0.688529 As\n",
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{
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"structure_string": "Ca12 Ga8 Ge12 O48\n1.0\n6.182284 6.182284 6.182284\n6.182284 -6.182284 -6.182284\n-6.182284 6.182284 -6.182284\nCa Ga Ge O\n12 8 12 48\ndirect\n0.125000 0.874999 0.749999 Ca\n0.375000 0.625000 0.250000 Ca\n0.250000 0.874999 0.125000 Ca\n0.749999 0.625000 0.375000 Ca\n0.375000 0.250000 0.125000 Ca\n0.125000 0.749999 0.375000 Ca\n0.874999 0.125000 0.250000 Ca\n0.625000 0.375000 0.749999 Ca\n0.749999 0.125000 0.874999 Ca\n0.250000 0.375000 0.625000 Ca\n0.625000 0.749999 0.874999 Ca\n0.874999 0.250000 0.625000 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.749999 0.874999 0.625000 Ge\n0.625000 0.250000 0.375000 Ge\n0.874999 0.749999 0.125000 Ge\n0.250000 0.625000 0.874999 Ge\n0.125000 0.375000 0.250000 Ge\n0.375000 0.125000 0.749999 Ge\n0.125000 0.250000 0.874999 Ge\n0.749999 0.375000 0.125000 Ge\n0.250000 0.125000 0.375000 Ge\n0.625000 0.874999 0.250000 Ge\n0.874999 0.625000 0.749999 Ge\n0.375000 0.749999 0.625000 Ge\n0.618018 0.202345 0.518800 O\n0.683545 0.599218 0.981199 O\n0.881981 0.900781 0.084327 O\n0.400781 0.584326 0.881981 O\n0.099219 0.481199 0.683545 O\n0.702345 0.018800 0.618018 O\n0.797654 0.915673 0.816454 O\n0.518800 0.118019 0.702345 O\n0.415673 0.316454 0.797654 O\n0.084327 0.381981 0.400781 O\n0.381981 0.797654 0.481199 O\n0.183545 0.702345 0.584326 O\n0.316454 0.400781 0.018800 O\n0.118019 0.099219 0.915673 O\n0.599218 0.415673 0.118019 O\n0.900781 0.518800 0.316454 O\n0.297654 0.981199 0.381981 O\n0.202345 0.084327 0.183545 O\n0.481199 0.881981 0.297654 O\n0.584326 0.683545 0.202345 O\n0.816454 0.297654 0.415673 O\n0.981199 0.183545 0.099219 O\n0.618018 0.915673 0.099219 O\n0.481199 0.099219 0.183545 O\n0.881981 0.481199 0.797654 O\n0.900781 0.881981 0.584326 O\n0.599218 0.683545 0.481199 O\n0.202345 0.618018 0.018800 O\n0.297654 0.816454 0.915673 O\n0.018800 0.702345 0.118019 O\n0.915673 0.797654 0.316454 O\n0.584326 0.400781 0.381981 O\n0.915673 0.618018 0.599218 O\n0.316454 0.415673 0.297654 O\n0.118019 0.518800 0.202345 O\n0.183545 0.981199 0.599218 O\n0.381981 0.084327 0.900781 O\n0.099219 0.118019 0.415673 O\n0.400781 0.316454 0.518800 O\n0.797654 0.381981 0.981199 O\n0.702345 0.183545 0.084327 O\n0.981199 0.297654 0.881981 O\n0.084327 0.202345 0.683545 O\n0.415673 0.599218 0.618018 O\n0.518800 0.900781 0.816454 O\n0.683545 0.584326 0.702345 O\n0.816454 0.018800 0.400781 O\n0.018800 0.816454 0.900781 O\n",
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"volume_molar": 10.080061713616757,
"formula_full": "Pr2 Cu2 S2 O2",
"formula_reduced": "PrCuSO",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.8653434499999999,
"spacegroup": 129
},
{
"id": "jvasp-102898",
"created_at": "2022-09-04T14:36:37.823030Z",
"updated_at": "2022-09-04T14:36:37.823053Z",
"structure_string": "Rb2 Nd1 Au1 Cl6\n1.0\n6.629192 -0.000000 3.827366\n2.209731 6.250063 3.827366\n0.000000 -0.000000 7.654732\nRb Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500001 Au\n0.749747 0.250253 0.250253 Cl\n0.250253 0.250253 0.749747 Cl\n0.250253 0.749747 0.749748 Cl\n0.250253 0.749747 0.250253 Cl\n0.749747 0.250253 0.749748 Cl\n0.749747 0.749747 0.250254 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Nd-Rb",
"density": 3.7951552714119687,
"density_atomic": 0.03153007597282549,
"volume": 317.1574977687526,
"volume_molar": 19.099670946528143,
"formula_full": "Rb2 Nd1 Au1 Cl6",
"formula_reduced": "Rb2NdAuCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-100882",
"created_at": "2022-09-04T14:36:38.732524Z",
"updated_at": "2022-09-04T14:36:38.732548Z",
"structure_string": "K2 Tl1 Sb1 Br6\n1.0\n7.173564 -0.000000 4.141659\n2.391188 6.763301 4.141659\n-0.000000 -0.000000 8.283318\nK Tl Sb 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 Tl\n0.000000 0.000000 0.000000 Sb\n0.761006 0.238993 0.238994 Br\n0.238993 0.238993 0.761007 Br\n0.238994 0.761006 0.761007 Br\n0.238994 0.761006 0.238994 Br\n0.761006 0.238993 0.761007 Br\n0.761006 0.761006 0.238994 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Sb",
"Br"
],
"chemical_system": "Br-K-Sb-Tl",
"density": 3.6516347155231017,
"density_atomic": 0.024882956034504446,
"volume": 401.88151223404896,
"volume_molar": 24.20187035515105,
"formula_full": "K2 Tl1 Sb1 Br6",
"formula_reduced": "K2TlSbBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}