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{
"id": "jvasp-52495",
"created_at": "2022-09-04T14:37:45.436049Z",
"updated_at": "2022-09-04T14:37:45.436066Z",
"structure_string": "K3 Na1 Fe1 Cl6\n1.0\n3.778288 3.895488 4.020192\n-0.497297 8.539965 -0.243831\n-0.497297 -0.512722 8.528046\nK Na Fe Cl\n3 1 1 6\ndirect\n-0.000001 0.500000 0.500001 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Na\n0.500000 -0.000000 -0.000000 Fe\n0.090664 0.721669 0.721669 Cl\n0.465998 0.000000 0.721669 Cl\n0.465998 0.721668 0.000000 Cl\n0.534002 0.000000 0.278331 Cl\n0.534002 0.278331 -0.000000 Cl\n0.909335 0.278332 0.278331 Cl\n",
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{
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"structure_string": "Sr6 Mg2 Rh2 O12\n1.0\n6.686741 0.001725 -0.304789\n-0.319076 6.679123 -0.304789\n0.001643 0.001725 6.693683\nSr Mg Rh O\n6 2 2 12\ndirect\n0.883373 0.249999 0.616626 Sr\n0.383373 0.116625 0.750000 Sr\n0.750000 0.383373 0.116626 Sr\n0.116626 0.749999 0.383373 Sr\n0.616626 0.883373 0.250000 Sr\n0.249999 0.616625 0.883373 Sr\n0.749999 0.749999 0.749999 Mg\n0.250000 0.250000 0.250000 Mg\n0.499999 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.093436 0.287519 0.963229 O\n0.787519 0.593436 0.463229 O\n0.536770 0.212479 0.406563 O\n0.406563 0.536770 0.212480 O\n0.212480 0.406563 0.536770 O\n0.712480 0.036769 0.906563 O\n0.906563 0.712479 0.036770 O\n0.036770 0.906562 0.712480 O\n0.463229 0.787519 0.593436 O\n0.593436 0.463228 0.787519 O\n0.963229 0.093436 0.287519 O\n0.287519 0.963229 0.093436 O\n",
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{
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"created_at": "2022-09-04T14:37:31.331125Z",
"updated_at": "2022-09-04T14:37:31.331144Z",
"structure_string": "Sr6 Zn2 Rh2 O12\n1.0\n6.699790 0.020373 -0.238839\n-0.248230 6.695221 -0.238839\n0.019572 0.020373 6.704016\nSr Zn Rh O\n6 2 2 12\ndirect\n0.884693 0.249999 0.615307 Sr\n0.384693 0.115306 0.750000 Sr\n0.750000 0.384693 0.115307 Sr\n0.115307 0.750000 0.384693 Sr\n0.615307 0.884693 0.250000 Sr\n0.250000 0.615306 0.884693 Sr\n0.750000 0.749999 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.499999 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.091920 0.285638 0.959059 O\n0.785639 0.591920 0.459058 O\n0.540942 0.214361 0.408080 O\n0.408079 0.540941 0.214361 O\n0.214361 0.408079 0.540942 O\n0.714361 0.040941 0.908080 O\n0.908079 0.714361 0.040942 O\n0.040941 0.908079 0.714361 O\n0.459058 0.785638 0.591921 O\n0.591920 0.459058 0.785639 O\n0.959058 0.091920 0.285639 O\n0.285639 0.959058 0.091920 O\n",
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"elements": [
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{
"id": "jvasp-22143",
"created_at": "2022-09-04T14:37:44.729725Z",
"updated_at": "2022-09-04T14:37:44.729750Z",
"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
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"formula_full": "Sr6 Cd2 Ir2 O12",
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{
"id": "jvasp-98623",
"created_at": "2022-09-04T14:36:01.776330Z",
"updated_at": "2022-09-04T14:36:01.776357Z",
"structure_string": "K4 H12 S4 O24\n1.0\n9.060110 3.820911 -0.152429\n-9.060110 3.820911 0.152429\n-0.017078 -0.000000 7.399165\nK H S O\n4 12 4 24\ndirect\n0.201139 0.558772 0.120920 K\n0.558772 0.201139 0.379081 K\n0.798860 0.441228 0.879081 K\n0.441227 0.798861 0.620920 K\n0.136302 0.235083 0.922385 H\n0.764917 0.863697 0.422384 H\n0.863697 0.764917 0.077616 H\n0.166372 0.072602 0.378690 H\n0.072602 0.166372 0.121311 H\n0.235083 0.136302 0.577616 H\n0.927398 0.833627 0.878690 H\n0.282799 0.356745 0.448874 H\n0.356744 0.282799 0.051127 H\n0.717200 0.643255 0.551127 H\n0.643255 0.717201 0.948874 H\n0.833627 0.927398 0.621311 H\n0.707479 0.012404 0.142765 S\n0.012404 0.707479 0.357236 S\n0.292520 0.987596 0.857236 S\n0.987596 0.292520 0.642765 S\n0.910455 0.537299 0.249195 O\n0.462701 0.089545 0.749195 O\n0.089544 0.462701 0.750806 O\n0.801752 0.203320 0.086730 O\n0.732610 0.814124 0.548089 O\n0.198248 0.796679 0.913271 O\n0.796679 0.198248 0.586730 O\n0.814124 0.732610 0.951912 O\n0.537299 0.910455 0.250806 O\n0.203320 0.801752 0.413271 O\n0.006755 0.166129 0.713788 O\n0.707813 0.532567 0.542449 O\n0.993245 0.833870 0.286213 O\n0.833870 0.993245 0.213787 O\n0.088657 0.363091 0.439779 O\n0.363091 0.088657 0.060221 O\n0.911342 0.636909 0.560221 O\n0.636908 0.911343 0.939780 O\n0.292186 0.467433 0.457552 O\n0.467433 0.292186 0.042449 O\n0.185876 0.267390 0.048089 O\n0.532567 0.707813 0.957552 O\n0.166129 0.006755 0.786213 O\n0.267389 0.185876 0.451911 O\n",
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"formula_full": "K4 H12 S4 O24",
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{
"id": "jvasp-55412",
"created_at": "2022-09-04T14:38:30.069069Z",
"updated_at": "2022-09-04T14:38:30.069091Z",
"structure_string": "Ca6 Mn2 Zn2 O12\n1.0\n6.362175 0.010280 -0.206773\n-0.213936 6.358585 -0.206773\n0.009924 0.010280 6.365526\nCa Mn Zn O\n6 2 2 12\ndirect\n0.250000 0.613478 0.886523 Ca\n0.886523 0.250001 0.613479 Ca\n0.386522 0.113478 0.750001 Ca\n0.750000 0.386521 0.113478 Ca\n0.113478 0.749998 0.386522 Ca\n0.613478 0.886521 0.250001 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500001 0.500001 Mn\n0.250000 0.250000 0.250001 Zn\n0.749999 0.749999 0.750002 Zn\n0.713051 0.047528 0.917852 O\n0.213049 0.417851 0.547528 O\n0.952473 0.082149 0.286950 O\n0.082148 0.286950 0.952473 O\n0.286950 0.952471 0.082149 O\n0.917852 0.713049 0.047528 O\n0.047526 0.917850 0.713051 O\n0.452471 0.786950 0.582150 O\n0.582149 0.452472 0.786951 O\n0.786949 0.582149 0.452473 O\n0.547528 0.213050 0.417851 O\n0.417850 0.547527 0.213050 O\n",
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"formula_full": "Ca6 Mn2 Zn2 O12",
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{
"id": "jvasp-95938",
"created_at": "2022-09-04T14:35:42.119437Z",
"updated_at": "2022-09-04T14:35:42.119465Z",
"structure_string": "Sr6 Mg2 Pt2 O12\n1.0\n6.716036 0.007834 -0.260179\n-0.270756 6.710580 -0.260179\n0.007515 0.007834 6.721069\nSr Mg Pt O\n6 2 2 12\ndirect\n0.884043 0.249999 0.615958 Sr\n0.384043 0.115957 0.750000 Sr\n0.750000 0.384042 0.115958 Sr\n0.115958 0.750000 0.384042 Sr\n0.615958 0.884042 0.250000 Sr\n0.250000 0.615957 0.884042 Sr\n0.750001 0.749999 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.499999 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.094989 0.289463 0.964754 O\n0.789464 0.594988 0.464753 O\n0.535247 0.210536 0.405011 O\n0.405011 0.535246 0.210536 O\n0.210536 0.405011 0.535246 O\n0.710537 0.035246 0.905011 O\n0.905011 0.710536 0.035246 O\n0.035246 0.905011 0.710536 O\n0.464754 0.789463 0.594989 O\n0.594989 0.464753 0.789464 O\n0.964754 0.094988 0.289464 O\n0.289464 0.964753 0.094989 O\n",
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{
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"created_at": "2022-09-04T14:37:53.390342Z",
"updated_at": "2022-09-04T14:37:53.390365Z",
"structure_string": "Ba6 Na2 Bi2 O12\n1.0\n7.319448 -0.007560 -0.236069\n-0.243561 7.315398 -0.236069\n-0.007320 -0.007560 7.323250\nBa Na Bi O\n6 2 2 12\ndirect\n0.897637 0.250000 0.602363 Ba\n0.102364 0.750000 0.397636 Ba\n0.602364 0.897637 0.250000 Ba\n0.750000 0.397637 0.102363 Ba\n0.397637 0.102363 0.750000 Ba\n0.250000 0.602364 0.897636 Ba\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.417700 0.551592 0.218868 O\n0.551592 0.218868 0.417700 O\n0.281133 0.948408 0.082300 O\n0.082300 0.281132 0.948408 O\n0.781133 0.582300 0.448408 O\n0.917700 0.718868 0.051592 O\n0.051592 0.917700 0.718868 O\n0.948408 0.082300 0.281132 O\n0.718868 0.051592 0.917700 O\n0.218868 0.417700 0.551592 O\n0.582300 0.448408 0.781132 O\n0.448408 0.781133 0.582300 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.191653Z",
"structure_string": "K2 Te6 O12 F2\n1.0\n7.106238 -0.059886 0.785294\n0.696726 7.072254 0.785295\n-0.066638 -0.059887 7.149186\nK Te O F\n2 6 12 2\ndirect\n0.849959 0.849957 0.849958 K\n0.150042 0.150042 0.150042 K\n0.354354 0.126227 0.638244 Te\n0.873773 0.361755 0.645646 Te\n0.361756 0.645645 0.873772 Te\n0.126228 0.638244 0.354354 Te\n0.638245 0.354354 0.126227 Te\n0.645647 0.873772 0.361755 Te\n0.344803 0.951854 0.450238 O\n0.144253 0.656190 0.059216 O\n0.059216 0.144252 0.656191 O\n0.656191 0.059216 0.144252 O\n0.951856 0.450238 0.344802 O\n0.940785 0.855746 0.343809 O\n0.450239 0.344802 0.951855 O\n0.343810 0.940783 0.855747 O\n0.549762 0.655197 0.048144 O\n0.655197 0.048144 0.549761 O\n0.048145 0.549760 0.655197 O\n0.855748 0.343809 0.940784 O\n0.348915 0.348914 0.348914 F\n0.651086 0.651084 0.651085 F\n",
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{
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"created_at": "2022-09-04T14:38:05.737542Z",
"updated_at": "2022-09-04T14:38:05.737568Z",
"structure_string": "K6 Re2 Cl2 F12\n1.0\n8.173698 0.000000 0.000000\n-0.000000 8.173698 -0.000000\n-0.000000 0.000000 6.010743\nK Re Cl F\n6 2 2 12\ndirect\n0.678751 0.178751 0.500000 K\n0.821249 0.678751 0.500000 K\n0.500000 0.500000 0.000000 K\n0.178751 0.321249 0.500000 K\n0.321249 0.821249 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.500000 Cl\n0.384458 0.115543 0.245333 F\n0.615543 0.884458 0.245333 F\n0.671845 0.171844 0.000000 F\n0.115543 0.615543 0.245333 F\n0.828156 0.671845 0.000000 F\n0.884458 0.384458 0.245333 F\n0.884458 0.384458 0.754666 F\n0.171844 0.328156 0.000000 F\n0.615543 0.884458 0.754666 F\n0.115543 0.615543 0.754666 F\n0.384458 0.115543 0.754666 F\n0.328156 0.828156 0.000000 F\n",
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{
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"created_at": "2022-09-04T14:37:16.900736Z",
"updated_at": "2022-09-04T14:37:16.900762Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.355092 0.006478 -0.267286\n-0.279036 6.348967 -0.267286\n0.006193 0.006478 6.360708\nCa Sc Co O\n6 2 2 12\ndirect\n0.749999 0.380415 0.119585 Ca\n0.119585 0.750000 0.380414 Ca\n0.380414 0.119586 0.750000 Ca\n0.619584 0.880415 0.249999 Ca\n0.880414 0.250001 0.619585 Ca\n0.249999 0.619586 0.880414 Ca\n0.250000 0.250000 0.250000 Sc\n0.749999 0.750001 0.749999 Sc\n0.499999 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.456847 0.791250 0.588060 O\n0.411939 0.543153 0.208750 O\n0.208750 0.411940 0.543152 O\n0.588060 0.456848 0.791249 O\n0.708750 0.043153 0.911939 O\n0.956847 0.088061 0.291249 O\n0.291249 0.956848 0.088060 O\n0.911939 0.708751 0.043151 O\n0.043151 0.911940 0.708750 O\n0.088060 0.291250 0.956848 O\n0.543152 0.208751 0.411939 O\n0.791249 0.588061 0.456847 O\n",
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{
"id": "jvasp-49721",
"created_at": "2022-09-04T14:37:16.875427Z",
"updated_at": "2022-09-04T14:37:16.875436Z",
"structure_string": "Ca6 Sc2 Co2 O12\n1.0\n6.354998 0.006613 -0.267154\n-0.278897 6.348879 -0.267154\n0.006321 0.006613 6.360609\nCa Sc Co O\n6 2 2 12\ndirect\n0.750000 0.380405 0.119596 Ca\n0.119595 0.750000 0.380406 Ca\n0.380405 0.119595 0.750000 Ca\n0.619595 0.880405 0.250001 Ca\n0.880405 0.249999 0.619596 Ca\n0.250000 0.619595 0.880406 Ca\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750001 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.456837 0.791248 0.588067 O\n0.411934 0.543162 0.208753 O\n0.208752 0.411934 0.543163 O\n0.588066 0.456837 0.791249 O\n0.708752 0.043162 0.911934 O\n0.956838 0.088066 0.291249 O\n0.291248 0.956838 0.088067 O\n0.911934 0.708752 0.043163 O\n0.043162 0.911934 0.708753 O\n0.088066 0.291248 0.956838 O\n0.543162 0.208752 0.411934 O\n0.791248 0.588066 0.456839 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Sc",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-Sc",
"density": 4.1421160086633595,
"density_atomic": 0.08571438360594634,
"volume": 256.66637353586214,
"volume_molar": 7.025822862689549,
"formula_full": "Ca6 Sc2 Co2 O12",
"formula_reduced": "Ca3ScCoO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.8259816736363637,
"spacegroup": 167
}
]
}