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{
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"structure_string": "Ga1 Si3 C3 N1\n1.0\n0.000000 -3.114638 0.000000\n-5.115212 0.000000 -0.021115\n0.001534 0.000000 -5.404853\nGa Si C N\n1 3 3 1\ndirect\n0.500000 0.509001 0.837281 Ga\n0.000000 0.008151 0.662689 Si\n0.000000 0.497601 0.334809 Si\n0.500000 0.001371 0.168873 Si\n0.500000 0.903937 0.830467 C\n0.500000 0.370617 0.184721 C\n0.000000 0.871649 0.335422 C\n0.000000 0.365774 0.645734 N\n",
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{
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"structure_string": "Ga1 Te4 Mo4 Se4\n1.0\n6.586432 -0.000000 3.802679\n2.195477 6.209748 3.802679\n-0.000000 0.000000 7.605357\nGa Te Mo Se\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.137695 0.137696 0.137696 Te\n0.586914 0.137696 0.137696 Te\n0.137696 0.586915 0.137696 Te\n0.137695 0.137696 0.586915 Te\n0.404525 0.786425 0.404525 Mo\n0.404525 0.404525 0.404525 Mo\n0.404525 0.404525 0.786426 Mo\n0.786425 0.404525 0.404526 Mo\n0.631525 0.105422 0.631526 Se\n0.631526 0.631526 0.631526 Se\n0.631526 0.631526 0.105423 Se\n0.105423 0.631526 0.631526 Se\n",
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{
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"structure_string": "Ge4 Cl4 O8 F20\n1.0\n7.481837 -0.000000 -0.000000\n-3.740918 7.406229 0.000000\n-0.000000 0.000000 8.927574\nGe Cl O F\n4 4 8 20\ndirect\n0.770158 0.768879 0.184290 Ge\n0.229843 0.231121 0.684290 Ge\n0.001279 0.231121 0.315709 Ge\n-0.001280 0.768879 0.815709 Ge\n0.611496 0.222992 0.000000 Cl\n0.724457 0.448914 0.500000 Cl\n0.388504 0.777008 0.500000 Cl\n0.275543 0.551086 0.000000 Cl\n0.654504 0.125854 0.886480 O\n0.393152 0.649173 0.876025 O\n0.256022 0.649173 0.123974 O\n0.743979 0.350828 0.623974 O\n0.606848 0.350828 0.376025 O\n0.471350 0.125854 0.113520 O\n0.528650 0.874146 0.613520 O\n0.345496 0.874146 0.386480 O\n0.977887 0.000000 0.250000 F\n0.080273 0.720854 0.633809 F\n0.359419 0.279146 0.866190 F\n0.919728 0.279146 0.133810 F\n0.072216 0.323857 0.749064 F\n0.635782 0.884341 0.118708 F\n0.364219 0.115659 0.618708 F\n0.920056 0.840111 0.000000 F\n0.595297 0.557355 0.097782 F\n0.962058 0.557355 0.902218 F\n0.751440 0.115659 0.381292 F\n0.037942 0.442645 0.402218 F\n0.404703 0.442645 0.597782 F\n0.248560 0.884341 0.881291 F\n0.748359 0.676143 0.750936 F\n0.022113 0.000000 0.750000 F\n0.927784 0.676143 0.249064 F\n0.251641 0.323857 0.250936 F\n0.640581 0.720854 0.366190 F\n0.079944 0.159889 0.500000 F\n",
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{
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"created_at": "2022-09-04T14:36:41.372720Z",
"updated_at": "2022-09-04T14:36:41.372739Z",
"structure_string": "Ge1 Te1 Pb2 Se2\n1.0\n4.325735 0.000000 0.000000\n-2.162867 3.746196 -0.000000\n0.000000 -0.000000 10.835597\nGe Te Pb Se\n1 1 2 2\ndirect\n0.000000 0.000000 0.005326 Ge\n0.666666 0.333333 0.862098 Te\n0.666666 0.333333 0.314699 Pb\n0.333333 0.666668 0.652767 Pb\n0.333333 0.666668 0.163077 Se\n0.000000 0.000000 0.502034 Se\n",
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{
"id": "jvasp-61797",
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"updated_at": "2022-09-04T14:35:41.687383Z",
"structure_string": "H24 Au2 C8 N2\n1.0\n7.591195 0.000000 0.000000\n0.000000 7.591195 0.000000\n0.000000 -0.000000 5.438455\nH Au C N\n24 2 8 2\ndirect\n0.842467 0.119124 0.724672 H\n0.000000 0.278043 0.040889 H\n0.000000 0.721956 0.040889 H\n0.778043 0.500000 0.040889 H\n0.221956 0.500000 0.040889 H\n0.500000 0.221956 0.959112 H\n0.500000 0.778043 0.959112 H\n0.721956 0.000000 0.959112 H\n0.619124 0.342467 0.724672 H\n0.380875 0.657532 0.724672 H\n0.842467 0.880875 0.724672 H\n0.157532 0.119124 0.724672 H\n0.278043 0.000000 0.959112 H\n0.880875 0.842467 0.275329 H\n0.342467 0.619124 0.275329 H\n0.657532 0.380875 0.275329 H\n0.880875 0.157532 0.275329 H\n0.119124 0.842467 0.275329 H\n0.657532 0.619124 0.275329 H\n0.342467 0.380875 0.275329 H\n0.380875 0.342467 0.724672 H\n0.619124 0.657532 0.724672 H\n0.157532 0.880875 0.724672 H\n0.119124 0.157532 0.275329 H\n0.000000 0.500000 0.643794 Au\n0.500000 0.000000 0.356207 Au\n0.839023 0.000000 0.839278 C\n0.160976 0.000000 0.839278 C\n0.500000 0.660976 0.839278 C\n0.500000 0.339024 0.839278 C\n0.339024 0.500000 0.160723 C\n0.660976 0.500000 0.160723 C\n0.000000 0.839023 0.160723 C\n0.000000 0.160976 0.160723 C\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
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"created_at": "2022-09-04T14:38:41.592279Z",
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"structure_string": "H8 C4 Br4 Cl4\n1.0\n5.892180 0.075061 2.151171\n4.231771 4.100675 2.151171\n0.348319 0.143668 14.450777\nH C Br Cl\n8 4 4 4\ndirect\n0.209371 0.452654 0.528757 H\n0.547346 0.790630 0.971243 H\n0.790628 0.547347 0.471243 H\n0.452653 0.209372 0.028757 H\n0.021423 0.511007 0.659625 H\n0.488993 0.978578 0.840375 H\n0.978576 0.488994 0.340375 H\n0.511006 0.021424 0.159625 H\n0.340642 0.238196 0.107499 C\n0.761804 0.659359 0.392501 C\n0.659357 0.761805 0.892501 C\n0.238196 0.340643 0.607499 C\n0.606247 0.223904 0.632495 Br\n0.776096 0.393754 0.867505 Br\n0.393752 0.776097 0.367505 Br\n0.223903 0.606248 0.132495 Br\n0.316341 -0.009362 0.628712 Cl\n0.009361 0.683660 0.871288 Cl\n0.683659 0.009362 0.371288 Cl\n-0.009362 0.316342 0.128712 Cl\n",
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"id": "jvasp-96867",
"created_at": "2022-09-04T14:36:21.721251Z",
"updated_at": "2022-09-04T14:36:21.721276Z",
"structure_string": "H32 C8 N4 Cl4\n1.0\n-7.119100 3.579325 4.915135\n7.119100 -3.579325 4.915135\n7.119100 3.579325 -4.915135\nH C N Cl\n32 8 4 4\ndirect\n0.927775 0.858791 0.786565 H\n0.112275 0.402091 0.769870 H\n0.632221 0.342405 0.230130 H\n0.867781 0.097909 0.710185 H\n0.387725 0.157595 0.289816 H\n0.887726 0.597910 0.230130 H\n0.367780 0.657595 0.769870 H\n0.132221 0.902091 0.289815 H\n0.612276 0.842405 0.710185 H\n0.819514 0.258144 0.332883 H\n0.680488 0.013369 0.438631 H\n0.574739 0.241856 0.561370 H\n0.074738 0.513369 0.332882 H\n0.180487 0.741856 0.667118 H\n0.319514 0.986632 0.561369 H\n0.425262 0.758144 0.438631 H\n0.925263 0.486632 0.667119 H\n0.516473 0.144561 0.091680 H\n0.052881 0.424793 0.908321 H\n0.072226 0.141210 0.213436 H\n0.427775 0.641210 0.068984 H\n0.572227 0.358790 0.931017 H\n0.753069 0.779896 0.532965 H\n0.246932 0.220104 0.467036 H\n0.746933 0.279896 0.026828 H\n0.253069 0.720104 0.973173 H\n0.016473 0.924793 0.371912 H\n0.483528 0.855440 0.908321 H\n0.947120 0.575208 0.091680 H\n0.447120 0.355440 0.371912 H\n0.983528 0.075207 0.628089 H\n0.552882 0.644561 0.628088 H\n0.832260 0.022066 0.600250 C\n0.078183 0.477934 0.810193 C\n0.667741 0.267990 0.189807 C\n0.421818 0.232010 0.399751 C\n0.578184 0.767990 0.600250 C\n0.332260 0.732010 0.810193 C\n0.167741 0.977934 0.399750 C\n0.921818 0.522067 0.189807 C\n0.780653 0.852773 0.633425 N\n0.219348 0.147227 0.366576 N\n0.280653 0.647227 0.927880 N\n0.719349 0.352773 0.072121 N\n0.712294 0.637472 0.349764 Cl\n0.212293 0.862529 0.074821 Cl\n0.787708 0.137471 0.925179 Cl\n0.287708 0.362529 0.650237 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 1.0811419843571397,
"density_atomic": 0.09581192549935583,
"volume": 500.98147751265805,
"volume_molar": 6.28537703277917,
"formula_full": "H32 C8 N4 Cl4",
"formula_reduced": "H8C2NCl",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.8290106097916654,
"spacegroup": 72
}
]
}