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{
"id": "mp-1075911",
"created_at": "2022-09-04T14:42:16.452534Z",
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{
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"nsites": 40,
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"density_atomic": 0.06335856504994548,
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"formula_full": "Ba4 Mg2 Cu2 Bi4 F28",
"formula_reduced": "Ba2MgCuBi2F14",
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"spacegroup": 15
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{
"id": "mp-756693",
"created_at": "2022-09-04T14:42:03.152396Z",
"structure_string": "Fe13 O15\n1.0\n5.304176 0.000000 0.000000\n0.756947 6.841792 0.000000\n2.490520 2.446247 8.368223\nFe O\n13 15\ndirect\n0.252466 0.598327 0.438244 Fe\n0.607663 0.586690 0.099106 Fe\n0.802930 0.789975 0.294219 Fe\n0.117293 0.774286 0.975341 Fe\n0.460404 0.793074 0.637365 Fe\n0.000000 0.000000 0.500000 Fe\n0.882707 0.225714 0.024659 Fe\n0.318036 0.018721 0.170616 Fe\n0.539596 0.206926 0.362635 Fe\n0.681964 0.981279 0.829384 Fe\n0.197070 0.210025 0.705781 Fe\n0.392337 0.413310 0.900894 Fe\n0.747534 0.401673 0.561756 Fe\n0.520277 0.716936 0.870826 O\n0.720835 0.904685 0.067084 O\n0.848376 0.717535 0.515215 O\n0.071657 0.925101 0.735284 O\n0.198393 0.733332 0.205325 O\n0.412450 0.909484 0.389637 O\n0.587550 0.090516 0.610363 O\n0.279165 0.095315 0.932916 O\n0.928343 0.074899 0.264716 O\n0.479723 0.283064 0.129174 O\n0.650655 0.512315 0.336170 O\n0.801607 0.266668 0.794675 O\n0.151624 0.282465 0.484785 O\n0.349345 0.487685 0.663830 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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"volume": 303.6833894363142,
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"formula_full": "Fe13 O15",
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"updated_at": "2021-11-28T01:35:37.925000Z",
"spacegroup": 2
},
{
"id": "mp-30492",
"created_at": "2022-09-04T14:42:03.161772Z",
"structure_string": "Na4 Cd2 Sn2\n1.0\n2.539505 -4.398552 0.000000\n2.539505 4.398552 0.000000\n0.000000 0.000000 10.163188\nNa Cd Sn\n4 2 2\ndirect\n0.666667 0.333333 0.581512 Na\n0.333333 0.666667 0.081512 Na\n0.666667 0.333333 0.918488 Na\n0.333333 0.666667 0.418488 Na\n0.000000 0.000000 0.750000 Cd\n0.000000 0.000000 0.250000 Cd\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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"elements": [
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"chemical_system": "Cd-Na-Sn",
"density": 4.053196931486319,
"density_atomic": 0.03523475282248241,
"volume": 227.04856311338733,
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"formula_full": "Na4 Cd2 Sn2",
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"updated_at": "2021-11-28T01:35:31.115000Z",
"spacegroup": 194
},
{
"id": "mp-778729",
"created_at": "2022-09-04T14:42:03.193087Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.875169 0.002155 -0.000040\n0.005874 14.491698 -0.000215\n-0.000024 -0.000047 3.160741\nMn O F\n6 4 8\ndirect\n0.929105 0.008947 0.000447 Mn\n0.070592 0.324319 0.000047 Mn\n0.999941 0.666813 0.999964 Mn\n0.500291 0.166560 0.499929 Mn\n0.570335 0.509400 0.499731 Mn\n0.429625 0.824101 0.499986 Mn\n0.237204 0.264038 0.500064 O\n0.263360 0.763995 0.999990 O\n0.736260 0.569412 0.999989 O\n0.763732 0.069103 0.500049 O\n0.205453 0.602903 0.499965 F\n0.127363 0.939224 0.500010 F\n0.294279 0.102858 0.999973 F\n0.372601 0.439623 0.999929 F\n0.705836 0.230481 0.999886 F\n0.627225 0.893690 0.999990 F\n0.872820 0.394117 0.499966 F\n0.793978 0.730419 0.500085 F\n",
"nsites": 18,
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"elements": [
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"O",
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],
"chemical_system": "F-Mn-O",
"density": 4.057290468115193,
"density_atomic": 0.08060736466119284,
"volume": 223.30465802544492,
"volume_molar": 7.470956016627183,
"formula_full": "Mn6 O4 F8",
"formula_reduced": "Mn3(OF2)2",
"formula_anonymous": "A2B3C4",
"energy": -135.74212956,
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{
"id": "mp-1098545",
"created_at": "2022-09-04T14:42:03.147144Z",
"structure_string": "Sr1 Hf1 Mg30 O32\n1.0\n8.681003 0.000000 0.000000\n0.000000 8.681003 0.000000\n0.000000 0.000000 8.669238\nSr Hf Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262475 0.000000 0.250149 Mg\n0.262475 0.000000 0.749851 Mg\n0.737525 0.000000 0.250149 Mg\n0.737525 0.000000 0.749851 Mg\n0.252183 0.500000 0.250219 Mg\n0.252183 0.500000 0.749781 Mg\n0.747817 0.500000 0.250219 Mg\n0.747817 0.500000 0.749781 Mg\n0.000000 0.262475 0.250149 Mg\n0.000000 0.262475 0.749851 Mg\n0.500000 0.252183 0.250219 Mg\n0.500000 0.252183 0.749781 Mg\n0.000000 0.737525 0.250149 Mg\n0.000000 0.737525 0.749851 Mg\n0.500000 0.747817 0.250219 Mg\n0.500000 0.747817 0.749781 Mg\n0.256468 0.256468 0.000000 Mg\n0.253623 0.253623 0.500000 Mg\n0.743532 0.256468 0.000000 Mg\n0.746377 0.253623 0.500000 Mg\n0.256468 0.743532 0.000000 Mg\n0.253623 0.746377 0.500000 Mg\n0.743532 0.743532 0.000000 Mg\n0.746377 0.746377 0.500000 Mg\n0.000000 0.270382 0.000000 O\n0.000000 0.258536 0.500000 O\n0.500000 0.253877 0.000000 O\n0.500000 0.251606 0.500000 O\n0.000000 0.729618 0.000000 O\n0.000000 0.741464 0.500000 O\n0.500000 0.746123 0.000000 O\n0.500000 0.748394 0.500000 O\n0.249322 0.249322 0.249093 O\n0.249322 0.249322 0.750907 O\n0.750678 0.249322 0.249093 O\n0.750678 0.249322 0.750907 O\n0.249322 0.750678 0.249093 O\n0.249322 0.750678 0.750907 O\n0.750678 0.750678 0.249093 O\n0.750678 0.750678 0.750907 O\n0.000000 0.000000 0.266909 O\n0.000000 0.000000 0.733091 O\n0.500000 0.000000 0.253426 O\n0.500000 0.000000 0.746574 O\n0.000000 0.500000 0.253426 O\n0.000000 0.500000 0.746574 O\n0.500000 0.500000 0.250751 O\n0.500000 0.500000 0.749249 O\n0.270382 0.000000 0.000000 O\n0.258536 0.000000 0.500000 O\n0.729618 0.000000 0.000000 O\n0.741464 0.000000 0.500000 O\n0.253877 0.500000 0.000000 O\n0.251606 0.500000 0.500000 O\n0.746123 0.500000 0.000000 O\n0.748394 0.500000 0.500000 O\n",
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"volume": 653.3121552781266,
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"formula_full": "Sr1 Hf1 Mg30 O32",
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{
"id": "mp-1175450",
"created_at": "2022-09-04T14:42:03.161986Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.933912 0.000000 0.000000\n0.000000 8.170126 0.017979\n0.000000 0.163977 11.763191\nLi Co O\n9 7 16\ndirect\n0.500000 0.248232 0.117257 Li\n0.500000 0.750000 0.375000 Li\n0.500000 0.251768 0.632743 Li\n0.000000 0.486668 0.997349 Li\n0.000000 0.000727 0.251329 Li\n0.000000 0.499273 0.498671 Li\n0.500000 0.750000 0.875000 Li\n0.000000 0.013332 0.752651 Li\n0.500000 0.250000 0.875000 Li\n0.000000 0.007033 0.996582 Co\n0.000000 0.492967 0.753418 Co\n0.000000 0.502337 0.249849 Co\n0.000000 0.997663 0.500151 Co\n0.500000 0.748796 0.121239 Co\n0.500000 0.250000 0.375000 Co\n0.500000 0.751204 0.628761 Co\n0.500000 0.993045 0.109497 O\n0.500000 0.495077 0.370964 O\n0.500000 0.990824 0.623081 O\n0.000000 0.225584 0.001865 O\n0.000000 0.744156 0.242774 O\n0.000000 0.240997 0.493153 O\n0.500000 0.500267 0.858065 O\n0.000000 0.735190 0.744384 O\n0.500000 0.509176 0.126919 O\n0.500000 0.004923 0.379036 O\n0.500000 0.506955 0.640503 O\n0.000000 0.764810 0.005616 O\n0.000000 0.259003 0.256847 O\n0.000000 0.755844 0.507226 O\n0.500000 0.999733 0.891935 O\n0.000000 0.274416 0.748135 O\n",
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"formula_full": "Li9 Co7 O16",
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"spacegroup": 10
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{
"id": "mp-1244818",
"created_at": "2022-09-04T14:42:03.171959Z",
"structure_string": "Zn2 Co8 O18\n1.0\n4.862375 0.000121 -0.006878\n0.000351 8.220761 -0.008695\n-0.010970 -0.008236 8.212091\nZn Co O\n2 8 18\ndirect\n0.102602 0.249154 0.250983 Zn\n0.894575 0.748125 0.750727 Zn\n0.611774 0.534723 0.338087 Co\n0.386001 0.838781 0.465901 Co\n0.613002 0.338269 0.966106 Co\n0.386932 0.034114 0.837401 Co\n0.612508 0.965921 0.161667 Co\n0.612728 0.161964 0.533667 Co\n0.389927 0.466325 0.661717 Co\n0.387633 0.661535 0.033996 Co\n0.505677 0.750200 0.250213 O\n0.492721 0.249928 0.749689 O\n0.058461 0.682869 0.978764 O\n0.060125 0.520845 0.682154 O\n0.057471 0.978363 0.817311 O\n0.058236 0.816714 0.522597 O\n0.941562 0.316763 0.022712 O\n0.941056 0.479222 0.317748 O\n0.942768 0.020263 0.181935 O\n0.941679 0.183041 0.478564 O\n0.436295 0.041792 0.354450 O\n0.448533 0.144395 0.040813 O\n0.447864 0.356124 0.458118 O\n0.436408 0.459191 0.144812 O\n0.564775 0.541244 0.855572 O\n0.551692 0.854976 0.957870 O\n0.555392 0.645431 0.542290 O\n0.561606 0.959729 0.644134 O\n",
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{
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"formula_full": "Pr4 Nb22 O60",
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"updated_at": "2021-11-28T01:35:38.894000Z",
"spacegroup": 190
},
{
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"structure_string": "La1 Y1 Pd2\n1.0\n-5.192434 5.972995 8.301534\n5.192434 -5.972995 8.301534\n5.192434 5.972995 -8.301534\nLa Y Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.266312 0.266312 Pd\n0.000000 0.733688 0.733688 Pd\n",
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{
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"structure_string": "V3 Fe1 O8\n1.0\n6.099444 1.903119 0.047003\n-6.099444 1.903119 -0.047003\n-1.938589 0.000000 6.232143\nV Fe O\n3 1 8\ndirect\n0.297639 0.702361 0.712939 V\n0.403383 0.596617 0.295858 V\n0.600380 0.399620 0.717744 V\n0.705660 0.294340 0.302124 Fe\n0.132126 0.867874 0.692573 O\n0.247082 0.752918 0.366759 O\n0.358857 0.641143 0.984706 O\n0.447937 0.552063 0.637073 O\n0.553465 0.446535 0.360792 O\n0.632683 0.367317 0.986602 O\n0.756056 0.243944 0.655917 O\n0.864732 0.135268 0.286913 O\n",
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{
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}