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{
"id": "mp-1523256",
"created_at": "2022-09-04T14:43:53.108679Z",
"structure_string": "Nd1 Eu1 Fe4 O12\n1.0\n5.214760 0.000000 0.000000\n0.000000 5.214760 0.000000\n0.000000 0.000000 7.371667\nNd Eu Fe O\n1 1 4 12\ndirect\n0.000000 -0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Eu\n-0.000000 0.500000 0.751251 Fe\n-0.000000 0.500000 0.248749 Fe\n0.500000 0.000000 0.248749 Fe\n0.500000 -0.000000 0.751251 Fe\n0.249053 0.249053 0.249567 O\n0.249053 0.249053 0.750433 O\n0.750947 0.750947 0.750433 O\n0.750947 0.750947 0.249567 O\n0.750947 0.249053 0.750433 O\n0.750947 0.249053 0.249567 O\n0.249053 0.750947 0.750433 O\n0.249053 0.750947 0.249567 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
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"formula_full": "Nd1 Eu1 Fe4 O12",
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"spacegroup": 123
},
{
"id": "mp-3566",
"created_at": "2022-09-04T14:43:53.162848Z",
"structure_string": "Ce1 Si2 Ru2\n1.0\n-2.102226 2.102226 4.855778\n2.102226 -2.102226 4.855778\n2.102226 2.102226 -4.855778\nCe Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.632055 0.632055 0.000000 Si\n0.367945 0.367945 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"elements": [
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"volume": 85.83761072170651,
"volume_molar": 10.338523485364036,
"formula_full": "Ce1 Si2 Ru2",
"formula_reduced": "Ce(SiRu)2",
"formula_anonymous": "AB2C2",
"energy": -39.62108307,
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"updated_at": "2021-11-28T01:36:31.158000Z",
"spacegroup": 139
},
{
"id": "mp-1095705",
"created_at": "2022-09-04T14:43:53.041720Z",
"structure_string": "Li1 Mg30 Ti1 O32\n1.0\n8.519224 0.000000 0.000000\n0.000000 8.519224 0.000000\n0.000000 0.000000 8.505511\nLi Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Li\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\n0.250843 0.000000 0.255421 Mg\n0.250843 0.000000 0.744579 Mg\n0.749157 0.000000 0.255421 Mg\n0.749157 0.000000 0.744579 Mg\n0.250059 0.500000 0.251066 Mg\n0.250059 0.500000 0.748934 Mg\n0.749941 0.500000 0.251066 Mg\n0.749941 0.500000 0.748934 Mg\n0.000000 0.250843 0.255421 Mg\n0.000000 0.250843 0.744579 Mg\n0.500000 0.250059 0.251066 Mg\n0.500000 0.250059 0.748934 Mg\n0.000000 0.749157 0.255421 Mg\n0.000000 0.749157 0.744579 Mg\n0.500000 0.749941 0.251066 Mg\n0.500000 0.749941 0.748934 Mg\n0.251222 0.251222 0.000000 Mg\n0.247304 0.247304 0.500000 Mg\n0.748778 0.251222 0.000000 Mg\n0.752696 0.247304 0.500000 Mg\n0.251222 0.748778 0.000000 Mg\n0.247304 0.752696 0.500000 Mg\n0.748778 0.748778 0.000000 Mg\n0.752696 0.752696 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.249655 0.000000 O\n0.000000 0.254399 0.500000 O\n0.500000 0.249846 0.000000 O\n0.500000 0.250490 0.500000 O\n0.000000 0.750345 0.000000 O\n0.000000 0.745601 0.500000 O\n0.500000 0.750154 0.000000 O\n0.500000 0.749510 0.500000 O\n0.249357 0.249357 0.249243 O\n0.249357 0.249357 0.750757 O\n0.750643 0.249357 0.249243 O\n0.750643 0.249357 0.750757 O\n0.249357 0.750643 0.249243 O\n0.249357 0.750643 0.750757 O\n0.750643 0.750643 0.249243 O\n0.750643 0.750643 0.750757 O\n0.000000 0.000000 0.235248 O\n0.000000 0.000000 0.764752 O\n0.500000 0.000000 0.248361 O\n0.500000 0.000000 0.751639 O\n0.000000 0.500000 0.248361 O\n0.000000 0.500000 0.751639 O\n0.500000 0.500000 0.249268 O\n0.500000 0.500000 0.750732 O\n0.249655 0.000000 0.000000 O\n0.254399 0.000000 0.500000 O\n0.750345 0.000000 0.000000 O\n0.745601 0.000000 0.500000 O\n0.249846 0.500000 0.000000 O\n0.250490 0.500000 0.500000 O\n0.750154 0.500000 0.000000 O\n0.749510 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
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"density_atomic": 0.10367629968830175,
"volume": 617.305982104041,
"volume_molar": 5.80859924409465,
"formula_full": "Li1 Mg30 Ti1 O32",
"formula_reduced": "LiMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -410.45558342,
"energy_per_atom": -6.4133684909375,
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"updated_at": "2021-11-28T01:36:21.778000Z",
"spacegroup": 123
},
{
"id": "mp-22342",
"created_at": "2022-09-04T14:43:53.048250Z",
"structure_string": "Pb4 Se4 O16\n1.0\n7.555237 0.000000 0.000000\n0.000000 7.067698 0.000000\n0.000000 5.353095 7.105410\nPb Se O\n4 4 16\ndirect\n0.647184 0.806680 0.286051 Pb\n0.147184 0.193320 0.213949 Pb\n0.352816 0.193320 0.713949 Pb\n0.852816 0.806680 0.786051 Pb\n0.664219 0.312890 0.304064 Se\n0.164219 0.687110 0.195936 Se\n0.335781 0.687110 0.695936 Se\n0.835781 0.312890 0.804064 Se\n0.708641 0.592959 0.119671 O\n0.208641 0.407041 0.380329 O\n0.291359 0.407041 0.880329 O\n0.791359 0.592959 0.619671 O\n0.607652 0.345159 0.471719 O\n0.107652 0.654841 0.028281 O\n0.392348 0.654841 0.528281 O\n0.892348 0.345159 0.971719 O\n0.994411 0.187547 0.760288 O\n0.494411 0.812453 0.739712 O\n0.005589 0.812453 0.239712 O\n0.505589 0.187547 0.260288 O\n0.658375 0.132788 0.882070 O\n0.158375 0.867212 0.617930 O\n0.341625 0.867212 0.117930 O\n0.841625 0.132788 0.382070 O\n",
"nsites": 24,
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"elements": [
"Pb",
"Se",
"O"
],
"chemical_system": "O-Pb-Se",
"density": 6.129956979322625,
"density_atomic": 0.06325516932087001,
"volume": 379.41563128630486,
"volume_molar": 9.520393075626615,
"formula_full": "Pb4 Se4 O16",
"formula_reduced": "PbSeO4",
"formula_anonymous": "ABC4",
"energy": -141.69422038,
"energy_per_atom": -5.903925849166666,
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"updated_at": "2021-11-28T01:36:23.301000Z",
"spacegroup": 14
},
{
"id": "mp-971632",
"created_at": "2022-09-04T14:43:53.049044Z",
"structure_string": "Ga8 P8\n1.0\n6.743509 0.000000 0.000000\n0.000000 6.743509 0.000000\n0.000000 0.000000 6.743509\nGa P\n8 8\ndirect\n0.341231 0.341231 0.341231 Ga\n0.158769 0.658769 0.841231 Ga\n0.841231 0.158769 0.658769 Ga\n0.658769 0.841231 0.158769 Ga\n0.658769 0.658769 0.658769 Ga\n0.841231 0.341231 0.158769 Ga\n0.158769 0.841231 0.341231 Ga\n0.341231 0.158769 0.841231 Ga\n0.141035 0.141035 0.141035 P\n0.358965 0.858965 0.641035 P\n0.641035 0.358965 0.858965 P\n0.858965 0.641035 0.358965 P\n0.858965 0.858965 0.858965 P\n0.641035 0.141035 0.358965 P\n0.358965 0.641035 0.141035 P\n0.141035 0.358965 0.641035 P\n",
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"elements": [
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"P"
],
"chemical_system": "Ga-P",
"density": 4.362111533329608,
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"volume": 306.6604893589045,
"volume_molar": 11.542203952811283,
"formula_full": "Ga8 P8",
"formula_reduced": "GaP",
"formula_anonymous": "AB",
"energy": -71.37620541,
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"updated_at": "2021-11-28T01:36:18.651000Z",
"spacegroup": 205
},
{
"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": 3.659303681282954,
"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
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{
"id": "mp-754447",
"created_at": "2022-09-04T14:43:53.061001Z",
"structure_string": "Cd6 Co5 O15\n1.0\n4.667514 2.694713 4.079107\n-4.667584 2.694881 4.079074\n0.000111 -5.389576 4.079078\nCd Co O\n6 5 15\ndirect\n0.166017 0.833972 0.499978 Cd\n0.500011 0.166038 0.833974 Cd\n0.834001 0.500014 0.166016 Cd\n0.316428 0.683557 0.999999 Cd\n0.999993 0.316422 0.683565 Cd\n0.683564 0.999998 0.316445 Cd\n0.499997 0.499996 0.500004 Co\n0.103148 0.103118 0.103153 Co\n0.896845 0.896856 0.896884 Co\n0.299648 0.299657 0.299634 Co\n0.700353 0.700357 0.700343 Co\n0.999996 0.844879 0.155101 O\n0.155067 0.000008 0.844900 O\n0.844927 0.155102 0.999989 O\n0.302399 0.579897 0.318957 O\n0.420087 0.697595 0.681053 O\n0.318954 0.302412 0.579903 O\n0.697596 0.681048 0.420090 O\n0.579908 0.318952 0.302403 O\n0.681051 0.420102 0.697600 O\n0.744514 0.977939 0.673450 O\n0.022055 0.255472 0.326553 O\n0.255491 0.326548 0.022072 O\n0.673439 0.744537 0.977952 O\n0.326556 0.022069 0.255458 O\n0.977954 0.673453 0.744525 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 6.522160011284261,
"density_atomic": 0.08445886219141864,
"volume": 307.8421769532399,
"volume_molar": 7.130265082604765,
"formula_full": "Cd6 Co5 O15",
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{
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