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{
"id": "mp-1286870",
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{
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{
"id": "mp-555966",
"created_at": "2022-09-04T14:45:39.397780Z",
"structure_string": "Ba3 Ti6 O15\n1.0\n1.984639 8.521719 0.000000\n-1.984639 8.521719 0.000000\n0.000000 2.134662 9.355053\nBa Ti O\n3 6 15\ndirect\n0.366805 0.369321 0.984050 Ba\n0.630679 0.633195 0.015950 Ba\n0.496668 0.503332 0.500000 Ba\n0.065856 0.011803 0.790583 Ti\n0.157174 0.175893 0.304389 Ti\n0.824107 0.842826 0.695611 Ti\n0.192194 0.220682 0.627401 Ti\n0.988197 0.934144 0.209417 Ti\n0.779318 0.807806 0.372599 Ti\n0.203261 0.217719 0.122654 O\n0.723814 0.747065 0.601044 O\n0.314063 0.336008 0.662702 O\n0.142619 0.162822 0.814017 O\n0.985745 0.014255 0.000000 O\n0.663992 0.685937 0.337298 O\n0.837178 0.857381 0.185983 O\n0.782281 0.796739 0.877346 O\n0.513691 0.556177 0.790988 O\n0.926469 0.958381 0.710660 O\n0.443823 0.486309 0.209012 O\n0.099399 0.117365 0.574836 O\n0.252935 0.276186 0.398956 O\n0.882635 0.900601 0.425164 O\n0.041619 0.073531 0.289340 O\n",
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"chemical_system": "Ba-O-Ti",
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"formula_full": "Ba3 Ti6 O15",
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"updated_at": "2021-11-28T01:37:00.107000Z",
"spacegroup": 5
},
{
"id": "mp-1519079",
"created_at": "2022-09-04T14:42:11.215767Z",
"structure_string": "Eu1 Ti4 Sn1 O12\n1.0\n0.000000 3.806593 3.805048\n0.000000 -3.806593 3.805048\n7.788260 0.000000 0.000000\nEu Ti Sn O\n1 4 1 12\ndirect\n0.487502 0.487502 0.500000 Eu\n0.500118 0.000188 0.746704 Ti\n0.500118 0.000188 0.253296 Ti\n0.000188 0.500118 0.253296 Ti\n0.000188 0.500118 0.746704 Ti\n0.017786 0.017786 0.000000 Sn\n0.704781 0.298333 0.733821 O\n0.298333 0.704781 0.733821 O\n0.298333 0.704781 0.266179 O\n0.704781 0.298333 0.266179 O\n0.822227 0.822227 0.819474 O\n0.226359 0.226359 0.714767 O\n0.226359 0.226359 0.285233 O\n0.822227 0.822227 0.180526 O\n0.394296 -0.000847 0.000000 O\n0.540838 0.954212 0.500000 O\n-0.000847 0.394296 0.000000 O\n0.954212 0.540838 0.500000 O\n",
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"elements": [
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],
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"density_atomic": 0.07978210371633015,
"volume": 225.61450703280565,
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"formula_full": "Eu1 Ti4 Sn1 O12",
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"formula_anonymous": "ABC4D12",
"energy": -158.73835903999998,
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},
{
"id": "mp-1186571",
"created_at": "2022-09-04T14:46:35.329096Z",
"structure_string": "Pm1 Eu1 O3\n1.0\n4.446997 0.000000 0.000000\n0.000000 4.446997 0.000000\n0.000000 0.000000 4.446997\nPm Eu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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"density_atomic": 0.056855108797311885,
"volume": 87.94284464083904,
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"formula_full": "Pm1 Eu1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:41.089000Z",
"spacegroup": 221
},
{
"id": "mp-1234939",
"created_at": "2022-09-04T14:48:27.591252Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.939355 -0.035028 0.000483\n-2.999928 5.161864 0.044971\n0.006591 0.086134 9.319702\nMg Ti V O\n1 3 5 16\ndirect\n0.183607 0.353812 0.950248 Mg\n0.184899 0.857952 0.210564 Ti\n0.123148 0.329077 0.255058 Ti\n0.352381 0.158256 0.694195 Ti\n0.361177 0.690084 0.490571 V\n0.659906 0.801238 0.199786 V\n0.663929 0.314114 0.983235 V\n0.849455 0.186709 0.697194 V\n0.837691 0.675571 0.719578 V\n0.183799 0.845546 0.597801 O\n0.032926 0.526324 0.354769 O\n0.300635 0.632463 0.108047 O\n0.982012 0.974348 0.317189 O\n0.018489 0.027875 0.809683 O\n0.171008 0.350243 0.597354 O\n0.478827 0.948346 0.325789 O\n0.459390 0.514582 0.343320 O\n0.314384 0.156186 0.097043 O\n0.654427 0.840537 0.597200 O\n0.516045 0.466086 0.842027 O\n0.538219 0.047117 0.822350 O\n0.678947 0.355561 0.599431 O\n0.812197 0.651128 0.106042 O\n0.969322 0.470004 0.838538 O\n0.839847 0.160369 0.101566 O\n",
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],
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"density_atomic": 0.08780486380429478,
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"formula_full": "Mg1 Ti3 V5 O16",
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"formula_anonymous": "AB3C5D16",
"energy": -220.47280382,
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"updated_at": "2021-11-28T01:39:43.966000Z",
"spacegroup": 1
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{
"id": "mp-864909",
"created_at": "2022-09-04T14:47:11.431068Z",
"structure_string": "Hf1 Al1 Ru2\n1.0\n0.000000 3.135576 3.135576\n3.135576 0.000000 3.135576\n3.135576 3.135576 0.000000\nHf Al Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"elements": [
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"Ru"
],
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"density": 10.977756067895658,
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"formula_full": "Hf1 Al1 Ru2",
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"spacegroup": 225
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{
"id": "mp-555835",
"created_at": "2022-09-04T14:46:57.529747Z",
"structure_string": "Gd12 Sc8 Ga12 O48\n1.0\n-6.377921 6.377921 6.377921\n6.377921 -6.377921 6.377921\n6.377921 6.377921 -6.377921\nGd Sc Ga O\n12 8 12 48\ndirect\n0.250000 0.125000 0.875000 Gd\n0.375000 0.625000 0.750000 Gd\n0.250000 0.625000 0.375000 Gd\n0.625000 0.750000 0.375000 Gd\n0.125000 0.750000 0.875000 Gd\n0.750000 0.375000 0.625000 Gd\n0.750000 0.875000 0.125000 Gd\n0.875000 0.125000 0.750000 Gd\n0.125000 0.875000 0.250000 Gd\n0.375000 0.250000 0.625000 Gd\n0.875000 0.250000 0.125000 Gd\n0.625000 0.375000 0.250000 Gd\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.625000 0.250000 0.875000 Ga\n0.250000 0.375000 0.125000 Ga\n0.875000 0.625000 0.250000 Ga\n0.375000 0.125000 0.250000 Ga\n0.750000 0.625000 0.875000 Ga\n0.125000 0.375000 0.750000 Ga\n0.875000 0.750000 0.625000 Ga\n0.250000 0.875000 0.625000 Ga\n0.750000 0.125000 0.375000 Ga\n0.375000 0.750000 0.125000 Ga\n0.625000 0.875000 0.750000 Ga\n0.125000 0.250000 0.375000 Ga\n0.941845 0.772287 0.883997 O\n0.169559 0.227713 0.611711 O\n0.169559 0.441845 0.557848 O\n0.116003 0.058154 0.227713 O\n0.388289 0.830441 0.772287 O\n0.888289 0.272287 0.330441 O\n0.883997 0.941845 0.772287 O\n0.442152 0.111711 0.883997 O\n0.772287 0.388289 0.830441 O\n0.941845 0.669559 0.057848 O\n0.058155 0.227713 0.116003 O\n0.272287 0.441845 0.383997 O\n0.557848 0.169559 0.441845 O\n0.883997 0.442152 0.111711 O\n0.057848 0.941845 0.669559 O\n0.772287 0.883997 0.941845 O\n0.330441 0.888289 0.272287 O\n0.057848 0.616003 0.388289 O\n0.942152 0.383997 0.611711 O\n0.058155 0.330441 0.942152 O\n0.442152 0.830441 0.558155 O\n0.558154 0.442152 0.830441 O\n0.116003 0.557848 0.888289 O\n0.616003 0.388289 0.057848 O\n0.727713 0.669559 0.111711 O\n0.727713 0.558155 0.616003 O\n0.272287 0.330441 0.888289 O\n0.441845 0.557848 0.169559 O\n0.669559 0.111711 0.727713 O\n0.383997 0.611711 0.942152 O\n0.330441 0.942152 0.058155 O\n0.830441 0.558154 0.442152 O\n0.669559 0.057848 0.941845 O\n0.111711 0.883997 0.442152 O\n0.830441 0.772287 0.388289 O\n0.388289 0.057848 0.616003 O\n0.616003 0.727713 0.558155 O\n0.888289 0.116003 0.557848 O\n0.441845 0.383997 0.272287 O\n0.611711 0.942152 0.383997 O\n0.558155 0.616003 0.727713 O\n0.942152 0.058155 0.330441 O\n0.111711 0.727713 0.669559 O\n0.611711 0.169559 0.227713 O\n0.383997 0.272287 0.441845 O\n0.227713 0.611711 0.169559 O\n0.557848 0.888289 0.116003 O\n0.227713 0.116003 0.058155 O\n",
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"volume": 1037.761125503627,
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"formula_full": "Gd12 Sc8 Ga12 O48",
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{
"id": "mp-1214505",
"created_at": "2022-09-04T14:40:20.736738Z",
"structure_string": "Ba12 Ta8 Mn4 O36\n1.0\n-2.943193 -5.097691 -7.246631\n-2.943189 5.098074 -7.246902\n11.772871 0.000006 -0.000043\nBa Ta Mn O\n12 8 4 36\ndirect\n0.000014 0.000021 0.499985 Ba\n0.500010 0.500014 0.749993 Ba\n0.999994 0.999991 0.000000 Ba\n0.499996 0.499999 0.249995 Ba\n0.335029 0.001700 0.334196 Ba\n0.835010 0.501671 0.584139 Ba\n0.335046 0.001682 0.834182 Ba\n0.835023 0.501702 0.084175 Ba\n0.164972 0.498280 0.415804 Ba\n0.664937 0.998304 0.665798 Ba\n0.164967 0.498315 0.915860 Ba\n0.664960 0.998283 0.165806 Ba\n0.580285 0.246978 0.456786 Ta\n0.080320 0.747020 0.706859 Ta\n0.580341 0.246952 0.956830 Ta\n0.080283 0.746965 0.206815 Ta\n0.919736 0.253017 0.293200 Ta\n0.419671 0.753074 0.543197 Ta\n0.919680 0.253018 0.793154 Ta\n0.419730 0.753014 0.043217 Ta\n0.250099 0.250373 0.625255 Mn\n0.750014 0.749855 0.874940 Mn\n0.250009 0.249976 0.124957 Mn\n0.750095 0.749954 0.375170 Mn\n0.999992 0.999994 0.249987 O\n0.499997 0.499987 0.499990 O\n0.999995 0.999984 0.749988 O\n0.499987 0.499991 0.999984 O\n0.749985 0.249991 0.375000 O\n0.249983 0.749992 0.624982 O\n0.749988 0.249992 0.874999 O\n0.249995 0.749999 0.124976 O\n0.249986 0.749974 0.375003 O\n0.750016 0.250009 0.624990 O\n0.249965 0.749977 0.874983 O\n0.749988 0.250015 0.124964 O\n0.427117 0.252917 0.300656 O\n0.927143 0.752907 0.550687 O\n0.427124 0.252944 0.800678 O\n0.927134 0.752903 0.050668 O\n0.072859 0.247096 0.449323 O\n0.572872 0.747056 0.699317 O\n0.072853 0.247076 0.949302 O\n0.572875 0.747068 0.199330 O\n0.665791 0.014258 0.420029 O\n0.165771 0.514283 0.670004 O\n0.665779 0.014265 0.920013 O\n0.165774 0.514253 0.169989 O\n0.834216 0.485737 0.329993 O\n0.334204 0.985745 0.579974 O\n0.834217 0.485724 0.829986 O\n0.334201 0.985729 0.079956 O\n0.427115 0.252928 0.539333 O\n0.927120 0.752921 0.789317 O\n0.427104 0.252912 0.039309 O\n0.927118 0.752928 0.289338 O\n0.072874 0.247060 0.210644 O\n0.572891 0.747074 0.460670 O\n0.072874 0.247078 0.710668 O\n0.572877 0.747075 0.960657 O\n",
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{
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