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{
"id": "mp-532655",
"created_at": "2022-09-04T14:43:53.059281Z",
"structure_string": "Rb8 Ti4 Fe4 P12 O48\n1.0\n10.052009 0.000000 0.000000\n0.000000 10.052009 0.000000\n0.000000 0.000000 10.052009\nRb Ti Fe P O\n8 4 4 12 48\ndirect\n0.069274 0.069274 0.069274 Rb\n0.209443 0.709443 0.790557 Rb\n0.290557 0.290557 0.290557 Rb\n0.430726 0.930726 0.569274 Rb\n0.569274 0.430726 0.930726 Rb\n0.709443 0.790557 0.209443 Rb\n0.790557 0.209443 0.709443 Rb\n0.930726 0.569274 0.430726 Rb\n0.141908 0.358092 0.641908 Ti\n0.358092 0.641908 0.141908 Ti\n0.641908 0.141908 0.358092 Ti\n0.858092 0.858092 0.858092 Ti\n0.087225 0.912775 0.412775 Fe\n0.412775 0.087225 0.912775 Fe\n0.587225 0.587225 0.587225 Fe\n0.912775 0.412775 0.087225 Fe\n0.043400 0.726096 0.126457 P\n0.126457 0.043400 0.726096 P\n0.226096 0.373543 0.956600 P\n0.273904 0.626457 0.456600 P\n0.373543 0.956600 0.226096 P\n0.456600 0.273904 0.626457 P\n0.543400 0.773904 0.873543 P\n0.626457 0.456600 0.273904 P\n0.726096 0.126457 0.043400 P\n0.773904 0.873543 0.543400 P\n0.873543 0.543400 0.773904 P\n0.956600 0.226096 0.373543 P\n0.999099 0.582086 0.148063 O\n0.012879 0.960998 0.794313 O\n0.018341 0.808096 0.253355 O\n0.039002 0.294313 0.487121 O\n0.082086 0.351937 0.000901 O\n0.084622 0.193070 0.732402 O\n0.148063 0.999099 0.582086 O\n0.193070 0.732402 0.084622 O\n0.191904 0.753355 0.481659 O\n0.205687 0.512879 0.539002 O\n0.232402 0.415378 0.806930 O\n0.246645 0.981659 0.308096 O\n0.253355 0.018341 0.808096 O\n0.267598 0.584622 0.306930 O\n0.294313 0.487121 0.039002 O\n0.308096 0.246645 0.981659 O\n0.306930 0.267598 0.584622 O\n0.351937 0.000901 0.082086 O\n0.415378 0.806930 0.232402 O\n0.417914 0.648063 0.500901 O\n0.460998 0.705687 0.987121 O\n0.481659 0.191904 0.753355 O\n0.487121 0.039002 0.294313 O\n0.500901 0.417914 0.648063 O\n0.499099 0.917914 0.851937 O\n0.512879 0.539002 0.205687 O\n0.518341 0.691904 0.746645 O\n0.539002 0.205687 0.512879 O\n0.582086 0.148063 0.999099 O\n0.584622 0.306930 0.267598 O\n0.648063 0.500901 0.417914 O\n0.693070 0.767598 0.915378 O\n0.691904 0.746645 0.518341 O\n0.705687 0.987121 0.460998 O\n0.732402 0.084622 0.193070 O\n0.746645 0.518341 0.691904 O\n0.753355 0.481659 0.191904 O\n0.767598 0.915378 0.693070 O\n0.794313 0.012879 0.960998 O\n0.808096 0.253355 0.018341 O\n0.806930 0.232402 0.415378 O\n0.851937 0.499099 0.917914 O\n0.915378 0.693070 0.767598 O\n0.917914 0.851937 0.499099 O\n0.960998 0.794313 0.012879 O\n0.981659 0.308096 0.246645 O\n0.987121 0.460998 0.705687 O\n0.000901 0.082086 0.351937 O\n",
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"density_atomic": 0.07482642321902364,
"volume": 1015.6839887634505,
"volume_molar": 8.04814730001547,
"formula_full": "Rb8 Ti4 Fe4 P12 O48",
"formula_reduced": "Rb2TiFe(PO4)3",
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"energy": -571.58346835,
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"updated_at": "2021-11-28T01:36:20.825000Z",
"spacegroup": 198
},
{
"id": "mp-1211248",
"created_at": "2022-09-04T14:47:13.984221Z",
"structure_string": "Li12 Tm12 Te8 O48\n1.0\n-6.154119 6.154119 6.154119\n6.154119 -6.154119 6.154119\n6.154119 6.154119 -6.154119\nLi Tm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.471049 0.377219 0.299016 O\n0.528951 0.622781 0.700984 O\n0.578203 0.172033 0.200984 O\n0.921797 0.122781 0.593830 O\n0.299016 0.471049 0.377219 O\n0.327967 0.921797 0.299016 O\n0.421797 0.827967 0.799016 O\n0.078203 0.877219 0.406170 O\n0.700984 0.528951 0.622781 O\n0.672033 0.078203 0.700984 O\n0.028951 0.327967 0.906170 O\n0.200984 0.578203 0.172033 O\n0.122781 0.028951 0.200984 O\n0.971049 0.672033 0.093830 O\n0.799016 0.421797 0.827967 O\n0.877219 0.971049 0.799016 O\n0.593830 0.921797 0.122781 O\n0.172033 0.471049 0.593830 O\n0.406170 0.078203 0.877219 O\n0.827967 0.528951 0.406170 O\n0.906170 0.028951 0.327967 O\n0.377219 0.578203 0.906170 O\n0.093830 0.971049 0.672033 O\n0.622781 0.421797 0.093830 O\n0.377219 0.299016 0.471049 O\n0.578203 0.906170 0.377219 O\n0.622781 0.700984 0.528951 O\n0.421797 0.093830 0.622781 O\n0.122781 0.593830 0.921797 O\n0.028951 0.200984 0.122781 O\n0.877219 0.406170 0.078203 O\n0.971049 0.799016 0.877219 O\n0.327967 0.906170 0.028951 O\n0.921797 0.299016 0.327967 O\n0.672033 0.093830 0.971049 O\n0.078203 0.700984 0.672033 O\n0.172033 0.200984 0.578203 O\n0.471049 0.593830 0.172033 O\n0.827967 0.799016 0.421797 O\n0.528951 0.406170 0.827967 O\n0.299016 0.327967 0.921797 O\n0.700984 0.672033 0.078203 O\n0.200984 0.122781 0.028951 O\n0.799016 0.877219 0.971049 O\n0.906170 0.377219 0.578203 O\n0.093830 0.622781 0.421797 O\n0.593830 0.172033 0.471049 O\n0.406170 0.827967 0.528951 O\n",
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"elements": [
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],
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"density_atomic": 0.08580889833784938,
"volume": 932.3042429122162,
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"formula_full": "Li12 Tm12 Te8 O48",
"formula_reduced": "Li3Tm3(TeO6)2",
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"energy": -562.66528164,
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},
{
"id": "mp-554262",
"created_at": "2022-09-04T14:45:41.677421Z",
"structure_string": "Ba18 Rh16 O48\n1.0\n14.532608 -5.111499 0.000000\n14.532608 5.111499 0.000000\n12.734760 0.000000 8.668911\nBa Rh O\n18 16 48\ndirect\n0.697593 0.034630 0.351172 Ba\n0.465370 0.802407 0.148828 Ba\n0.648828 0.302407 0.965370 Ba\n0.851172 0.534630 0.197593 Ba\n0.965370 0.648828 0.302407 Ba\n0.534630 0.197593 0.851172 Ba\n0.302407 0.965370 0.648828 Ba\n0.197593 0.851172 0.534630 Ba\n0.398062 0.101938 0.750000 Ba\n0.148828 0.465370 0.802407 Ba\n0.750000 0.398062 0.101938 Ba\n0.250000 0.601938 0.898062 Ba\n0.351172 0.697593 0.034630 Ba\n0.601938 0.898062 0.250000 Ba\n0.034630 0.351172 0.697593 Ba\n0.802407 0.148828 0.465370 Ba\n0.898062 0.250000 0.601938 Ba\n0.101938 0.750000 0.398062 Ba\n0.120735 0.120735 0.120735 Rh\n0.559732 0.559732 0.559732 Rh\n0.750000 0.750000 0.750000 Rh\n0.440268 0.440268 0.440268 Rh\n0.879265 0.879265 0.879265 Rh\n0.315693 0.315693 0.315693 Rh\n0.684307 0.684307 0.684307 Rh\n0.059732 0.059732 0.059732 Rh\n0.000000 0.000000 0.000000 Rh\n0.184307 0.184307 0.184307 Rh\n0.815693 0.815693 0.815693 Rh\n0.940268 0.940268 0.940268 Rh\n0.379265 0.379265 0.379265 Rh\n0.620735 0.620735 0.620735 Rh\n0.500000 0.500000 0.500000 Rh\n0.250000 0.250000 0.250000 Rh\n0.618615 0.893997 0.837590 O\n0.063046 0.918170 0.749937 O\n0.563046 0.249937 0.418170 O\n0.081830 0.250063 0.936954 O\n0.881385 0.662410 0.606003 O\n0.106003 0.162410 0.381385 O\n0.972788 0.127661 0.810327 O\n0.837590 0.618615 0.893997 O\n0.007900 0.707526 0.829153 O\n0.707526 0.829153 0.007900 O\n0.250063 0.936954 0.081830 O\n0.627661 0.472788 0.310327 O\n0.436954 0.750063 0.581830 O\n0.027212 0.872339 0.189673 O\n0.329153 0.207526 0.507900 O\n0.170847 0.992100 0.292474 O\n0.118615 0.337590 0.393997 O\n0.418170 0.563046 0.249937 O\n0.372339 0.527212 0.689673 O\n0.507900 0.329153 0.207526 O\n0.749937 0.063046 0.918170 O\n0.292474 0.170847 0.992100 O\n0.689673 0.372339 0.527212 O\n0.936954 0.081830 0.250063 O\n0.992100 0.292474 0.170847 O\n0.662410 0.606003 0.881385 O\n0.127661 0.810327 0.972788 O\n0.670847 0.792474 0.492100 O\n0.918170 0.749937 0.063046 O\n0.893997 0.837590 0.618615 O\n0.207526 0.507900 0.329153 O\n0.810327 0.972788 0.127661 O\n0.527212 0.689673 0.372339 O\n0.581830 0.436954 0.750063 O\n0.829153 0.007900 0.707526 O\n0.750063 0.581830 0.436954 O\n0.337590 0.393997 0.118615 O\n0.872339 0.189673 0.027212 O\n0.381385 0.106003 0.162410 O\n0.310327 0.627661 0.472788 O\n0.492100 0.670847 0.792474 O\n0.606003 0.881385 0.662410 O\n0.249937 0.418170 0.563046 O\n0.162410 0.381385 0.106003 O\n0.393997 0.118615 0.337590 O\n0.472788 0.310327 0.627661 O\n0.792474 0.492100 0.670847 O\n0.189673 0.027212 0.872339 O\n",
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"formula_full": "Ba18 Rh16 O48",
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"energy": -562.69099024,
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},
{
"id": "mp-1196385",
"created_at": "2022-09-04T14:42:29.169625Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n21.742986 0.000000 0.000000\n0.000000 7.245701 0.000000\n0.000000 0.641387 7.406454\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.764922 0.149677 0.354942 V\n0.264922 0.850323 0.645058 V\n0.886789 0.897968 0.369108 V\n0.386789 0.102032 0.630892 V\n0.968117 0.315120 0.682157 V\n0.468117 0.684880 0.317843 V\n0.683007 0.520020 0.664077 V\n0.183007 0.479980 0.335923 V\n0.884066 0.398658 0.305599 V\n0.384066 0.601342 0.694401 V\n0.768322 0.655018 0.299566 V\n0.268322 0.344982 0.700434 V\n0.829328 0.977615 0.001141 H\n0.329328 0.022385 0.998859 H\n0.832267 0.952461 0.801754 H\n0.332267 0.047539 0.198246 H\n0.964854 0.790357 0.890320 Pb\n0.464854 0.209643 0.109680 Pb\n0.026069 0.214269 0.195854 Pb\n0.526069 0.785731 0.804146 Pb\n0.625417 0.436125 0.171824 Pb\n0.125417 0.563875 0.828176 Pb\n0.694224 0.023864 0.875771 Pb\n0.194224 0.976136 0.124229 Pb\n0.100899 0.073756 0.689190 Se\n0.600899 0.926244 0.310810 Se\n0.551606 0.286071 0.667405 Se\n0.051606 0.713929 0.332595 Se\n0.827639 0.481418 0.812438 Se\n0.327639 0.518582 0.187562 Se\n0.039178 0.193361 0.571601 O\n0.539178 0.806639 0.428399 O\n0.104323 0.178800 0.887357 O\n0.604323 0.821200 0.112643 O\n0.067360 0.859727 0.752837 O\n0.567360 0.140273 0.247163 O\n0.613719 0.405544 0.549676 O\n0.113719 0.594456 0.450324 O\n0.545684 0.399939 0.860070 O\n0.045684 0.600061 0.139930 O\n0.586766 0.078530 0.739937 O\n0.086766 0.921470 0.260063 O\n0.882021 0.399783 0.659761 O\n0.382021 0.600217 0.340239 O\n0.857776 0.687012 0.853965 O\n0.357776 0.312988 0.146035 O\n0.771569 0.560439 0.647069 O\n0.271569 0.439561 0.352931 O\n0.685116 0.364207 0.851835 O\n0.185116 0.635793 0.148165 O\n0.857110 0.147550 0.363109 O\n0.357110 0.852450 0.636891 O\n0.789983 0.892655 0.367640 O\n0.289983 0.107345 0.632360 O\n0.709367 0.148154 0.190423 O\n0.209367 0.851846 0.809577 O\n0.942748 0.941492 0.208583 O\n0.442748 0.058508 0.791417 O\n0.695581 0.600198 0.397536 O\n0.195581 0.399802 0.602464 O\n0.959718 0.141046 0.845070 O\n0.459718 0.858954 0.154930 O\n0.792343 0.400891 0.292441 O\n0.292343 0.599109 0.707559 O\n0.005485 0.491829 0.771677 O\n0.505485 0.508171 0.228323 O\n0.956305 0.365058 0.417875 O\n0.456305 0.634942 0.582125 O\n0.651641 0.711768 0.736132 O\n0.151641 0.288232 0.263868 O\n0.863765 0.652603 0.315894 O\n0.363765 0.347397 0.684106 O\n0.748414 0.706653 0.087608 O\n0.248414 0.293347 0.912392 O\n0.908409 0.391474 0.096542 O\n0.408409 0.608526 0.903458 O\n0.730222 0.163737 0.552859 O\n0.230222 0.836263 0.447141 O\n0.922052 0.872435 0.567202 O\n0.422052 0.127565 0.432798 O\n0.817511 0.041354 0.884949 O\n0.317511 0.958646 0.115051 O\n",
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},
{
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