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{
"id": "mp-738707",
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"structure_string": "Si4 P4 H72 C24 I4 N4 Cl4\n1.0\n-5.084599 7.720018 9.505586\n5.084599 -7.720018 9.505586\n5.084599 7.720018 -9.505586\nSi P H C I N Cl\n4 4 72 24 4 4 4\ndirect\n0.418890 0.270319 0.505825 Si\n0.581110 0.086935 0.851429 Si\n0.764494 0.770319 0.351429 Si\n0.235506 0.586935 0.005825 Si\n0.286578 0.412454 0.410333 P\n0.713422 0.123755 0.125876 P\n0.002121 0.912454 0.625876 P\n0.997879 0.623755 0.910333 P\n0.092869 0.289681 0.242105 H\n0.907131 0.149236 0.196812 H\n0.047576 0.789681 0.696812 H\n0.952424 0.649236 0.742105 H\n0.166744 0.160362 0.209715 H\n0.833256 0.042971 0.993619 H\n0.950648 0.660362 0.493619 H\n0.049352 0.542971 0.709715 H\n0.134965 0.282165 0.378804 H\n0.865035 0.243839 0.147200 H\n0.903361 0.782165 0.647200 H\n0.096639 0.743839 0.878804 H\n0.235080 0.451981 0.251079 H\n0.764920 0.015999 0.216901 H\n0.200902 0.951981 0.716901 H\n0.799098 0.515999 0.751079 H\n0.382809 0.484620 0.334437 H\n0.617191 0.951628 0.101811 H\n0.150183 0.984620 0.601811 H\n0.849817 0.451628 0.834437 H\n0.291918 0.297320 0.169622 H\n0.708082 0.877704 0.005402 H\n0.127698 0.797320 0.505402 H\n0.872302 0.377704 0.669622 H\n0.467825 0.100468 0.278957 H\n0.532175 0.811132 0.632643 H\n0.821511 0.600468 0.132643 H\n0.178489 0.311132 0.778957 H\n0.590111 0.220312 0.461954 H\n0.409889 0.871843 0.630202 H\n0.758358 0.720312 0.130202 H\n0.241642 0.371843 0.961954 H\n0.503733 0.063642 0.389891 H\n0.496267 0.886158 0.559909 H\n0.673751 0.563642 0.059909 H\n0.326249 0.386158 0.889891 H\n0.528995 0.326832 0.740095 H\n0.471005 0.211100 0.797837 H\n0.586737 0.826832 0.297837 H\n0.413263 0.711100 0.240095 H\n0.573667 0.476088 0.772778 H\n0.426333 0.199111 0.902420 H\n0.703310 0.976088 0.402420 H\n0.296690 0.699111 0.272778 H\n0.449126 0.453476 0.786873 H\n0.550874 0.337747 0.004350 H\n0.666603 0.953476 0.504350 H\n0.333397 0.837747 0.286873 H\n0.190996 0.599585 0.505857 H\n0.809004 0.314861 0.408589 H\n0.093729 0.099585 0.908589 H\n0.906271 0.814861 0.005857 H\n0.250203 0.589943 0.640036 H\n0.749797 0.389833 0.339740 H\n0.949908 0.089943 0.839740 H\n0.050092 0.889833 0.140036 H\n0.338019 0.681747 0.632731 H\n0.661981 0.294712 0.343728 H\n0.049016 0.181747 0.843728 H\n0.950984 0.794712 0.132731 H\n0.307248 0.063416 0.428925 H\n0.692752 0.121677 0.756168 H\n0.634491 0.563416 0.256168 H\n0.365509 0.621677 0.928925 H\n0.238697 0.203517 0.497505 H\n0.761303 0.258808 0.964820 H\n0.706011 0.703517 0.464820 H\n0.293989 0.758808 0.997505 H\n0.232753 0.077317 0.304181 H\n0.767247 0.071428 0.844563 H\n0.773136 0.577317 0.344563 H\n0.226864 0.571428 0.804181 H\n0.157797 0.271470 0.299599 C\n0.842203 0.141802 0.113674 C\n0.971871 0.771470 0.613674 C\n0.028129 0.641802 0.799599 C\n0.300233 0.411745 0.278151 C\n0.699767 0.977918 0.111512 C\n0.133594 0.911745 0.611512 C\n0.866406 0.477918 0.778151 C\n0.503345 0.152470 0.398596 C\n0.496655 0.895250 0.649125 C\n0.753875 0.652470 0.149125 C\n0.246125 0.395250 0.898596 C\n0.499912 0.393321 0.721803 C\n0.500088 0.221890 0.893408 C\n0.671518 0.893321 0.393408 C\n0.328482 0.721890 0.221803 C\n0.264433 0.588083 0.561624 C\n0.735567 0.297191 0.323650 C\n0.026459 0.088083 0.823650 C\n0.973541 0.797191 0.061624 C\n0.286135 0.143032 0.426967 C\n0.713865 0.140832 0.856898 C\n0.716065 0.643032 0.356898 C\n0.283935 0.640832 0.926967 C\n0.559121 0.549858 0.597663 I\n0.440879 0.038542 0.990737 I\n0.952195 0.049858 0.490737 I\n0.047805 0.538542 0.097663 I\n0.394111 0.386072 0.482448 N\n0.605889 0.088337 0.991961 N\n0.903624 0.886072 0.491961 N\n0.096376 0.588337 0.982448 N\n0.752578 0.733080 0.728760 Cl\n0.247422 0.976182 0.980502 Cl\n0.004320 0.233080 0.480502 Cl\n0.995680 0.476182 0.228760 Cl\n",
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"elements": [
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],
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"volume": 1492.4985139127332,
"volume_molar": 7.748307012821809,
"formula_full": "Si4 P4 H72 C24 I4 N4 Cl4",
"formula_reduced": "SiPH18C6INCl",
"formula_anonymous": "ABCDEF6G18",
"energy": -587.9957829,
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"band_gap": 2.7535,
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"updated_at": "2021-11-28T01:36:50.718000Z",
"spacegroup": 45
},
{
"id": "mp-1516386",
"created_at": "2022-09-04T14:44:59.116358Z",
"structure_string": "K1 Ca1 Bi1 W1 O6\n1.0\n0.000000 -4.257119 -4.257119\n4.257119 -0.000000 -4.257119\n4.257119 -4.257119 0.000000\nK Ca Bi W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728672 0.271328 0.271328 O\n0.271328 0.728672 0.728672 O\n0.728672 0.271328 0.728672 O\n0.271328 0.728672 0.271328 O\n0.728672 0.728672 0.271328 O\n0.271328 0.271328 0.728672 O\n",
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"density": 6.112442559435372,
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"formula_full": "K1 Ca1 Bi1 W1 O6",
"formula_reduced": "KCaBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.74823487,
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"updated_at": "2021-11-28T01:36:48.557000Z",
"spacegroup": 216
},
{
"id": "mp-1519625",
"created_at": "2022-09-04T14:45:01.412228Z",
"structure_string": "Ba1 Na1 Ce1 Bi1 O6\n1.0\n0.000000 -4.346051 -4.346051\n4.346051 0.000000 -4.346051\n4.346051 -4.346051 0.000000\nBa Na Ce Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.754818 0.245182 0.245182 O\n0.245182 0.754818 0.754818 O\n0.754818 0.245182 0.754818 O\n0.245182 0.754818 0.245182 O\n0.754818 0.754818 0.245182 O\n0.245182 0.245182 0.754818 O\n",
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"density": 6.123277307359187,
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},
{
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{
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"density": 8.767714392293598,
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"formula_full": "Ti1 Si1 Pt1",
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}