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{
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{
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"spacegroup": 225
},
{
"id": "mp-1190521",
"created_at": "2022-09-04T14:41:14.374402Z",
"structure_string": "Y10 Al6 C8\n1.0\n10.918992 0.000000 0.000000\n0.000000 10.918992 0.000000\n0.000000 0.000000 3.523549\nY Al C\n10 6 8\ndirect\n0.550819 0.729516 0.500000 Y\n0.449181 0.270484 0.500000 Y\n0.050819 0.770484 0.500000 Y\n0.949181 0.229516 0.500000 Y\n0.270484 0.550819 0.500000 Y\n0.729516 0.449181 0.500000 Y\n0.229516 0.050819 0.500000 Y\n0.770484 0.949181 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.703780 0.203780 0.000000 Al\n0.296220 0.796220 0.000000 Al\n0.203780 0.296220 0.000000 Al\n0.796220 0.703780 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.632892 0.132892 0.500000 C\n0.367108 0.867108 0.500000 C\n0.132892 0.367108 0.500000 C\n0.867108 0.632892 0.500000 C\n0.162397 0.662397 0.000000 C\n0.837603 0.337603 0.000000 C\n0.662397 0.837603 0.000000 C\n0.337603 0.162397 0.000000 C\n",
"nsites": 24,
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"formula_full": "Y10 Al6 C8",
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},
{
"id": "mp-17448",
"created_at": "2022-09-04T14:41:14.375349Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.166010 2.988019 0.000000\n-5.166010 2.988019 0.000000\n0.000000 0.332348 14.752954\nBa Ca Ir O\n6 2 4 18\ndirect\n0.670919 0.337223 0.413600 Ba\n0.662777 0.329081 0.086400 Ba\n0.001471 0.998529 0.250000 Ba\n0.998529 0.001471 0.750000 Ba\n0.337223 0.670919 0.913600 Ba\n0.329081 0.662777 0.586400 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.657231 0.324453 0.663408 Ir\n0.675547 0.342769 0.836592 Ir\n0.342769 0.675547 0.336592 Ir\n0.324453 0.657231 0.163408 Ir\n0.838917 0.660048 0.905622 O\n0.339952 0.161083 0.594378 O\n0.161083 0.339952 0.094378 O\n0.660048 0.838917 0.405622 O\n0.376454 0.196330 0.918471 O\n0.803670 0.623546 0.581529 O\n0.623546 0.803670 0.081529 O\n0.196330 0.376454 0.418471 O\n0.838752 0.195643 0.911246 O\n0.804357 0.161248 0.588754 O\n0.161248 0.804357 0.088754 O\n0.195643 0.838752 0.411246 O\n0.488814 0.511186 0.250000 O\n0.511186 0.488814 0.750000 O\n0.024111 0.510542 0.256428 O\n0.489458 0.975889 0.243572 O\n0.975889 0.489458 0.743572 O\n0.510542 0.024111 0.756428 O\n",
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],
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"density": 7.149466204248867,
"density_atomic": 0.06586787816958904,
"volume": 455.457209700295,
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"formula_full": "Ba6 Ca2 Ir4 O18",
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"energy": -211.33507465,
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"updated_at": "2021-11-28T01:35:30.341000Z",
"spacegroup": 15
},
{
"id": "mp-11480",
"created_at": "2022-09-04T14:41:16.393310Z",
"structure_string": "Mn1 Sn1 Ir1\n1.0\n0.000000 3.069546 3.069546\n3.069546 0.000000 3.069546\n3.069546 3.069546 0.000000\nMn Sn Ir\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 Ir\n",
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"density": 10.503101979177512,
"density_atomic": 0.0518643358430974,
"volume": 57.84321636886956,
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"formula_full": "Mn1 Sn1 Ir1",
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"energy": -21.15441052,
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"updated_at": "2021-11-28T01:35:17.460000Z",
"spacegroup": 216
},
{
"id": "mp-1196113",
"created_at": "2022-09-04T14:41:16.382007Z",
"structure_string": "Tl8 P8 H16 O32\n1.0\n-6.627533 0.000000 0.000000\n-0.081544 -9.163148 0.000000\n0.572958 4.474479 14.473957\nTl P H O\n8 8 16 32\ndirect\n0.731483 0.930383 0.862822 Tl\n0.268517 0.069617 0.137178 Tl\n0.282462 0.557554 0.624529 Tl\n0.717538 0.442446 0.375471 Tl\n0.746333 0.442319 0.877004 Tl\n0.253667 0.557681 0.122996 Tl\n0.230928 0.058837 0.634214 Tl\n0.769072 0.941163 0.365786 Tl\n0.758345 0.822842 0.623979 P\n0.241655 0.177158 0.376021 P\n0.229099 0.707086 0.879163 P\n0.770901 0.292914 0.120837 P\n0.767531 0.324023 0.622102 P\n0.232469 0.675977 0.377898 P\n0.235527 0.200747 0.870793 P\n0.764473 0.799253 0.129207 P\n0.977513 0.737086 0.509353 H\n0.022487 0.262914 0.490647 H\n0.521457 0.773738 0.507456 H\n0.478543 0.226262 0.492544 H\n0.988980 0.764246 0.014522 H\n0.011020 0.235754 0.985478 H\n0.524191 0.748737 0.010361 H\n0.475809 0.251263 0.989639 H\n0.258694 0.451020 0.816449 H\n0.741306 0.548980 0.183551 H\n0.742795 0.124493 0.680190 H\n0.257205 0.875507 0.319810 H\n0.231640 0.897850 0.814044 H\n0.768360 0.102150 0.185956 H\n0.753608 0.579038 0.685462 H\n0.246392 0.420962 0.314538 H\n0.935346 0.718430 0.570961 O\n0.064654 0.281570 0.429039 O\n0.840441 0.977049 0.685168 O\n0.159559 0.022951 0.314832 O\n0.613428 0.861401 0.548064 O\n0.386572 0.138599 0.451936 O\n0.651814 0.728380 0.676539 O\n0.348186 0.271620 0.323461 O\n0.039132 0.668082 0.922336 O\n0.960868 0.331918 0.077664 O\n0.163283 0.793018 0.805516 O\n0.836717 0.206982 0.194484 O\n0.386244 0.802596 0.947940 O\n0.613756 0.197404 0.052060 O\n0.329690 0.553566 0.818059 O\n0.670310 0.446434 0.181941 O\n0.961736 0.248183 0.579942 O\n0.038264 0.751817 0.420058 O\n0.818937 0.483816 0.697235 O\n0.181063 0.516184 0.302765 O\n0.609712 0.350378 0.552140 O\n0.390288 0.649622 0.447860 O\n0.673545 0.227683 0.682379 O\n0.326455 0.772317 0.317621 O\n0.043936 0.162056 0.920317 O\n0.956064 0.837944 0.079683 O\n0.172590 0.298917 0.808854 O\n0.827410 0.701083 0.191146 O\n0.383075 0.302938 0.950152 O\n0.616925 0.697062 0.049848 O\n0.332653 0.048521 0.819759 O\n0.667347 0.951479 0.180241 O\n",
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{
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"structure_string": "Sc8 B2 Cl12\n1.0\n3.612327 0.000000 0.000000\n0.000000 11.920145 0.000000\n0.000000 0.000000 12.350594\nSc B Cl\n8 2 12\ndirect\n0.000000 0.104881 0.083168 Sc\n0.000000 0.895119 0.916832 Sc\n0.000000 0.604881 0.416832 Sc\n0.000000 0.395119 0.583168 Sc\n0.500000 0.124566 0.853625 Sc\n0.500000 0.875434 0.146375 Sc\n0.500000 0.624566 0.646375 Sc\n0.500000 0.375434 0.353625 Sc\n0.500000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.500000 0.268493 0.681313 Cl\n0.500000 0.731507 0.318687 Cl\n0.500000 0.768493 0.818687 Cl\n0.500000 0.231507 0.181313 Cl\n0.000000 0.256628 0.930457 Cl\n0.000000 0.743372 0.069543 Cl\n0.000000 0.479213 0.243518 Cl\n0.000000 0.520787 0.756482 Cl\n0.000000 0.979213 0.256482 Cl\n0.000000 0.020787 0.743518 Cl\n0.000000 0.243372 0.430457 Cl\n0.000000 0.756628 0.569543 Cl\n",
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{
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"structure_string": "Mo4 P12 H108 C36 I8 O4\n1.0\n10.550540 0.000000 0.000000\n0.000000 11.265876 0.000000\n0.000000 0.000000 20.051510\nMo P H C I O\n4 12 108 36 8 4\ndirect\n0.755706 0.434890 0.386852 Mo\n0.744294 0.565110 0.886852 Mo\n0.255706 0.065110 0.613148 Mo\n0.244294 0.934890 0.113148 Mo\n0.523970 0.354456 0.388041 P\n0.976030 0.645544 0.888041 P\n0.023970 0.145544 0.611959 P\n0.476030 0.854456 0.111959 P\n0.696564 0.640860 0.441708 P\n0.803436 0.359140 0.941708 P\n0.196564 0.859140 0.558292 P\n0.303436 0.140860 0.058292 P\n0.831976 0.276433 0.298009 P\n0.668024 0.723567 0.798009 P\n0.331976 0.223567 0.701991 P\n0.168024 0.776433 0.201991 P\n0.447597 0.344854 0.274211 H\n0.052403 0.655146 0.774211 H\n0.947597 0.155146 0.725789 H\n0.552403 0.844854 0.225789 H\n0.412199 0.483633 0.312076 H\n0.087801 0.516367 0.812076 H\n0.912199 0.016367 0.687924 H\n0.587801 0.983633 0.187924 H\n0.318957 0.354250 0.332024 H\n0.181043 0.645750 0.832024 H\n0.818957 0.145750 0.667976 H\n0.681043 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