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{
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{
"id": "mp-1198160",
"created_at": "2022-09-04T14:39:22.743584Z",
"structure_string": "Rb8 Li4 Fe4 Mo12 O48\n1.0\n5.950894 0.000000 0.000000\n0.000000 8.682382 0.000000\n0.000000 0.000000 25.016200\nRb Li Fe Mo O\n8 4 4 12 48\ndirect\n0.750000 0.876058 0.210448 Rb\n0.750000 0.623942 0.710448 Rb\n0.250000 0.123942 0.789552 Rb\n0.250000 0.376058 0.289552 Rb\n0.750000 0.451374 0.918849 Rb\n0.750000 0.048626 0.418849 Rb\n0.250000 0.548626 0.081151 Rb\n0.250000 0.951374 0.581151 Rb\n0.250000 0.686009 0.207758 Li\n0.250000 0.813991 0.707758 Li\n0.750000 0.313991 0.792242 Li\n0.750000 0.186009 0.292242 Li\n0.750000 0.198524 0.058825 Fe\n0.750000 0.301476 0.558825 Fe\n0.250000 0.801476 0.941175 Fe\n0.250000 0.698524 0.441175 Fe\n0.250000 0.201325 0.979929 Mo\n0.250000 0.298675 0.479929 Mo\n0.750000 0.798675 0.020071 Mo\n0.750000 0.701325 0.520071 Mo\n0.750000 0.438654 0.177763 Mo\n0.750000 0.061346 0.677763 Mo\n0.250000 0.561346 0.822237 Mo\n0.250000 0.938654 0.322237 Mo\n0.250000 0.061917 0.139112 Mo\n0.250000 0.438083 0.639112 Mo\n0.750000 0.938083 0.860888 Mo\n0.750000 0.561917 0.360888 Mo\n0.250000 0.248096 0.911905 O\n0.250000 0.251904 0.411905 O\n0.750000 0.751904 0.088095 O\n0.750000 0.748096 0.588095 O\n0.250000 0.996272 0.987840 O\n0.250000 0.503728 0.487840 O\n0.750000 0.003728 0.012160 O\n0.750000 0.496272 0.512160 O\n0.997506 0.287721 0.009706 O\n0.502494 0.212279 0.509706 O\n0.497506 0.712279 0.990294 O\n0.002494 0.787721 0.490294 O\n0.002494 0.712279 0.990294 O\n0.497506 0.787721 0.490294 O\n0.502494 0.287721 0.009706 O\n0.997506 0.212279 0.509706 O\n0.750000 0.275962 0.220829 O\n0.750000 0.224038 0.720829 O\n0.250000 0.724038 0.779171 O\n0.250000 0.775962 0.279171 O\n0.506507 0.553185 0.191355 O\n0.993493 0.946815 0.691355 O\n0.006507 0.446815 0.808645 O\n0.493493 0.053185 0.308645 O\n0.493493 0.446815 0.808645 O\n0.006507 0.053185 0.308645 O\n0.993493 0.553185 0.191355 O\n0.506507 0.946815 0.691355 O\n0.750000 0.382249 0.106708 O\n0.750000 0.117751 0.606708 O\n0.250000 0.617751 0.893292 O\n0.250000 0.882249 0.393292 O\n0.250000 0.180088 0.195773 O\n0.250000 0.319912 0.695773 O\n0.750000 0.819912 0.804227 O\n0.750000 0.680088 0.304227 O\n0.250000 0.865326 0.161113 O\n0.250000 0.634674 0.661113 O\n0.750000 0.134674 0.838887 O\n0.750000 0.365326 0.338887 O\n0.504638 0.101998 0.101648 O\n0.995362 0.398002 0.601648 O\n0.004638 0.898002 0.898352 O\n0.495362 0.601998 0.398352 O\n0.495362 0.898002 0.898352 O\n0.004638 0.601998 0.398352 O\n0.995362 0.101998 0.101648 O\n0.504638 0.398002 0.601648 O\n",
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],
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"density": 3.66675218892384,
"density_atomic": 0.05879916351699377,
"volume": 1292.5353942838822,
"volume_molar": 10.241881686394262,
"formula_full": "Rb8 Li4 Fe4 Mo12 O48",
"formula_reduced": "Rb2LiFe(MoO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -575.74681248,
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"updated_at": "2021-11-28T01:34:34.636000Z",
"spacegroup": 62
},
{
"id": "mp-1197790",
"created_at": "2022-09-04T14:39:09.428632Z",
"structure_string": "Ga8 H64 N16 O8 F40\n1.0\n9.344287 0.000000 0.000000\n0.000000 11.133112 0.000000\n0.000000 0.000000 11.284531\nGa H N O F\n8 64 16 8 40\ndirect\n0.719316 0.113392 0.938583 Ga\n0.219316 0.386608 0.061417 Ga\n0.280684 0.613392 0.561417 Ga\n0.780684 0.886608 0.438583 Ga\n0.280684 0.886608 0.061417 Ga\n0.780684 0.613392 0.938583 Ga\n0.719316 0.386608 0.438583 Ga\n0.219316 0.113392 0.561417 Ga\n0.496814 0.238757 0.803173 H\n0.996814 0.261243 0.196827 H\n0.503186 0.738757 0.696827 H\n0.003186 0.761243 0.303173 H\n0.503186 0.761243 0.196827 H\n0.003186 0.738757 0.803173 H\n0.496814 0.261243 0.303173 H\n0.996814 0.238757 0.696827 H\n0.551127 0.314084 0.678062 H\n0.051127 0.185916 0.321938 H\n0.448873 0.814084 0.821938 H\n0.948873 0.685916 0.178062 H\n0.448873 0.685916 0.321938 H\n0.948873 0.814084 0.678062 H\n0.551127 0.185916 0.178062 H\n0.051127 0.314084 0.821938 H\n0.369399 0.296103 0.708669 H\n0.869399 0.203897 0.291331 H\n0.630601 0.796103 0.791331 H\n0.130601 0.703897 0.208669 H\n0.630601 0.703897 0.291331 H\n0.130601 0.796103 0.708669 H\n0.369399 0.203897 0.208669 H\n0.869399 0.296103 0.791331 H\n0.388039 0.475991 0.781611 H\n0.888039 0.024009 0.218389 H\n0.611961 0.975991 0.718389 H\n0.111961 0.524009 0.281611 H\n0.611961 0.524009 0.218389 H\n0.111961 0.975991 0.781611 H\n0.388039 0.024009 0.281611 H\n0.888039 0.475991 0.718389 H\n0.571026 0.466223 0.801872 H\n0.071026 0.033777 0.198128 H\n0.428974 0.966223 0.698128 H\n0.928974 0.533777 0.301872 H\n0.428974 0.533777 0.198128 H\n0.928974 0.966223 0.801872 H\n0.571026 0.033777 0.301872 H\n0.071026 0.466223 0.698128 H\n0.453219 0.403163 0.905817 H\n0.953219 0.096837 0.094183 H\n0.546781 0.903163 0.594183 H\n0.046781 0.596837 0.405817 H\n0.546781 0.596837 0.094183 H\n0.046781 0.903163 0.905817 H\n0.453219 0.096837 0.405817 H\n0.953219 0.403163 0.594183 H\n0.748991 0.882686 0.968150 H\n0.248991 0.617314 0.031850 H\n0.251009 0.382686 0.531850 H\n0.751009 0.117314 0.468150 H\n0.251009 0.117314 0.031850 H\n0.751009 0.382686 0.968150 H\n0.748991 0.617314 0.468150 H\n0.248991 0.882686 0.531850 H\n0.629360 0.928849 0.060171 H\n0.129360 0.571151 0.939829 H\n0.370640 0.428849 0.439829 H\n0.870640 0.071151 0.560171 H\n0.370640 0.071151 0.939829 H\n0.870640 0.428849 0.060171 H\n0.629360 0.571151 0.560171 H\n0.129360 0.928849 0.439829 H\n0.471624 0.310501 0.746708 N\n0.971624 0.189499 0.253292 N\n0.528376 0.810501 0.753292 N\n0.028376 0.689499 0.246708 N\n0.528376 0.689499 0.253292 N\n0.028376 0.810501 0.746708 N\n0.471624 0.189499 0.246708 N\n0.971624 0.310501 0.753292 N\n0.471871 0.421864 0.813188 N\n0.971871 0.078136 0.186812 N\n0.528129 0.921864 0.686812 N\n0.028129 0.578136 0.313188 N\n0.528129 0.578136 0.186812 N\n0.028129 0.921864 0.813188 N\n0.471871 0.078136 0.313188 N\n0.971871 0.421864 0.686812 N\n0.719675 0.951931 0.018489 O\n0.219675 0.548069 0.981511 O\n0.280325 0.451931 0.481511 O\n0.780325 0.048069 0.518489 O\n0.280325 0.048069 0.981511 O\n0.780325 0.451931 0.018489 O\n0.719675 0.548069 0.518489 O\n0.219675 0.951931 0.481511 O\n0.725473 0.274025 0.869267 F\n0.225473 0.225975 0.130733 F\n0.274527 0.774025 0.630733 F\n0.774527 0.725975 0.369267 F\n0.274527 0.725975 0.130733 F\n0.774527 0.774025 0.869267 F\n0.725473 0.225975 0.369267 F\n0.225473 0.274025 0.630733 F\n0.522099 0.108300 0.885006 F\n0.022099 0.391700 0.114994 F\n0.477901 0.608300 0.614994 F\n0.977901 0.891700 0.385006 F\n0.477901 0.891700 0.114994 F\n0.977901 0.608300 0.885006 F\n0.522099 0.391700 0.385006 F\n0.022099 0.108300 0.614994 F\n0.766648 0.033311 0.791754 F\n0.266648 0.466689 0.208246 F\n0.233352 0.533311 0.708246 F\n0.733352 0.966689 0.291754 F\n0.233352 0.966689 0.208246 F\n0.733352 0.533311 0.791754 F\n0.766648 0.466689 0.291754 F\n0.266648 0.033311 0.708246 F\n0.920314 0.127187 0.967489 F\n0.420314 0.372813 0.032511 F\n0.079686 0.627187 0.532511 F\n0.579686 0.872813 0.467489 F\n0.079686 0.872813 0.032511 F\n0.579686 0.627187 0.967489 F\n0.920314 0.372813 0.467489 F\n0.420314 0.127187 0.532511 F\n0.674255 0.177706 0.089766 F\n0.174255 0.322294 0.910234 F\n0.325745 0.677706 0.410234 F\n0.825745 0.822294 0.589766 F\n0.325745 0.822294 0.910234 F\n0.825745 0.677706 0.089766 F\n0.674255 0.322294 0.589766 F\n0.174255 0.177706 0.410234 F\n",
"nsites": 136,
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"elements": [
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"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O",
"density": 2.453210107064889,
"density_atomic": 0.11584909552058051,
"volume": 1173.9409737199,
"volume_molar": 5.198263079171102,
"formula_full": "Ga8 H64 N16 O8 F40",
"formula_reduced": "GaH8N2OF5",
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"energy": -698.34629933,
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"updated_at": "2021-11-28T01:34:34.632000Z",
"spacegroup": 61
},
{
"id": "mp-1234341",
"created_at": "2022-09-04T14:39:31.001659Z",
"structure_string": "Mg1 Ta4 Mn4 Nb4 O24\n1.0\n-0.001272 -0.000011 -5.183012\n-0.000015 -5.947019 -0.000012\n-14.664844 -0.000037 -0.003542\nMg Ta Mn Nb O\n1 4 4 4 24\ndirect\n0.749999 0.427421 -0.000001 Mg\n0.260370 0.676715 0.157862 Ta\n0.766465 0.815048 0.340804 Ta\n0.733533 0.815044 0.659194 Ta\n0.239630 0.676715 0.842138 Ta\n0.250000 0.172855 -0.000000 Mn\n0.749999 0.316373 0.500001 Mn\n0.750001 0.894044 -0.000000 Mn\n0.249999 0.656343 0.500000 Mn\n0.735695 0.329965 0.813707 Nb\n0.238345 0.159978 0.659832 Nb\n0.261656 0.159978 0.340169 Nb\n0.764306 0.329965 0.186291 Nb\n0.904441 0.107130 0.740563 O\n0.385990 0.375940 0.758610 O\n0.114012 0.375941 0.241390 O\n0.595563 0.107130 0.259437 O\n0.088088 0.858981 0.254526 O\n0.596062 0.621178 0.242796 O\n0.903935 0.621177 0.757204 O\n0.411911 0.858983 0.745474 O\n0.602265 0.173337 0.920192 O\n0.096191 0.361789 0.580259 O\n0.403808 0.361791 0.419741 O\n0.897735 0.173334 0.079809 O\n0.405232 0.893386 0.083144 O\n0.903014 0.600745 0.417334 O\n0.596987 0.600743 0.582666 O\n0.094770 0.893386 0.916855 O\n0.045770 0.415404 0.904322 O\n0.570376 0.079361 0.597672 O\n0.929623 0.079361 0.402328 O\n0.454231 0.415403 0.095679 O\n0.944498 0.624106 0.091520 O\n0.440019 0.876548 0.400664 O\n0.059981 0.876548 0.599336 O\n0.555501 0.624106 0.908479 O\n",
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"formula_full": "Mg1 Ta4 Mn4 Nb4 O24",
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"spacegroup": 3
},
{
"id": "mp-1219400",
"created_at": "2022-09-04T14:39:29.770293Z",
"structure_string": "Sm4 Fe31 Co3\n1.0\n4.256620 2.463824 4.168237\n-4.239188 2.438926 4.165136\n-0.025678 -9.806933 8.334176\nSm Fe Co\n4 31 3\ndirect\n0.658150 0.656544 0.329248 Sm\n0.659662 0.657889 0.828899 Sm\n0.340699 0.341378 0.170986 Sm\n0.341249 0.342113 0.670492 Sm\n0.291352 0.708446 0.000549 Fe\n0.294639 0.705778 0.500192 Fe\n0.709370 0.999682 0.145331 Fe\n0.708598 0.999856 0.645078 Fe\n0.999238 0.293060 0.353626 Fe\n0.999878 0.294723 0.853054 Fe\n0.289702 0.000415 0.354610 Fe\n0.291605 0.001164 0.854060 Fe\n0.000170 0.706459 0.147377 Fe\n0.000137 0.705864 0.647089 Fe\n0.707239 0.293323 0.499598 Fe\n0.708924 0.290495 0.999602 Fe\n0.998381 0.000214 0.250336 Fe\n0.999162 0.000915 0.750085 Fe\n0.999450 0.499892 0.000410 Fe\n0.000286 0.499565 0.500186 Fe\n0.500549 0.000194 0.499270 Fe\n0.500869 0.999743 0.999636 Fe\n0.904151 0.903247 0.452085 Fe\n0.904198 0.903606 0.951863 Fe\n0.096821 0.096056 0.048061 Fe\n0.096601 0.095563 0.548274 Fe\n0.341946 0.343087 0.922513 Fe\n0.342453 0.845535 0.171403 Fe\n0.341785 0.845578 0.671287 Fe\n0.158527 0.657446 0.329296 Fe\n0.156489 0.658444 0.829229 Fe\n0.657586 0.656249 0.079149 Fe\n0.658611 0.657375 0.579046 Fe\n0.656446 0.160229 0.328330 Fe\n0.657527 0.158339 0.827903 Fe\n0.844041 0.340773 0.170055 Co\n0.844306 0.340122 0.669653 Co\n0.339203 0.340640 0.422141 Co\n",
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"formula_full": "Sm4 Fe31 Co3",
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"spacegroup": 1
},
{
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"structure_string": "Cs8 Re4 O16\n1.0\n6.641054 0.000000 0.000000\n0.000000 8.668198 0.000000\n0.000000 0.000000 11.807963\nCs Re O\n8 4 16\ndirect\n0.250000 0.990855 0.792278 Cs\n0.750000 0.509145 0.292278 Cs\n0.750000 0.009145 0.207722 Cs\n0.250000 0.490855 0.707722 Cs\n0.250000 0.671704 0.085492 Cs\n0.750000 0.828296 0.585492 Cs\n0.750000 0.328296 0.914508 Cs\n0.250000 0.171704 0.414508 Cs\n0.250000 0.224522 0.079381 Re\n0.750000 0.275478 0.579381 Re\n0.750000 0.775478 0.920619 Re\n0.250000 0.724522 0.420619 Re\n0.028671 0.299591 0.150018 O\n0.971329 0.200409 0.650018 O\n0.528671 0.700409 0.849982 O\n0.471329 0.799591 0.349982 O\n0.971329 0.700409 0.849982 O\n0.028671 0.799591 0.349982 O\n0.471329 0.299591 0.150018 O\n0.528671 0.200409 0.650018 O\n0.250000 0.016848 0.080934 O\n0.750000 0.483152 0.580934 O\n0.750000 0.983152 0.919066 O\n0.250000 0.516848 0.419066 O\n0.250000 0.295337 0.934458 O\n0.750000 0.204663 0.434458 O\n0.750000 0.704663 0.065542 O\n0.250000 0.795337 0.565542 O\n",
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"formula_full": "Cs8 Re4 O16",
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"updated_at": "2021-11-28T01:34:34.627000Z",
"spacegroup": 62
},
{
"id": "mp-985468",
"created_at": "2022-09-04T14:39:22.533450Z",
"structure_string": "Er2 Ga8 Co1\n1.0\n4.246251 0.000000 0.000000\n0.000000 4.246251 0.000000\n0.000000 0.000000 11.018325\nEr Ga Co\n2 8 1\ndirect\n0.000000 0.000000 0.694705 Er\n0.000000 0.000000 0.305295 Er\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.698129 Ga\n0.500000 0.500000 0.301871 Ga\n0.500000 0.000000 0.883468 Ga\n0.000000 0.500000 0.883468 Ga\n0.500000 0.000000 0.116532 Ga\n0.000000 0.500000 0.116532 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 11,
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],
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