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{
"id": "mp-1111984",
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"structure_string": "K2 Eu1 Cu1 Cl6\n1.0\n7.372275 0.000000 0.000000\n3.686138 6.384578 0.000000\n3.686138 2.128193 6.019438\nK Eu Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cu\n0.262277 0.737723 0.262277 Cl\n0.737723 0.737723 0.262277 Cl\n0.737723 0.262277 0.737723 Cl\n0.737723 0.262277 0.262277 Cl\n0.262277 0.737723 0.737723 Cl\n0.262277 0.262277 0.737723 Cl\n",
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{
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"structure_string": "Ba3 Ca1 Ti3 O8\n1.0\n6.063217 -0.054132 0.040926\n-3.076813 5.080285 0.066092\n0.054144 0.116546 7.414060\nBa Ca Ti O\n3 1 3 8\ndirect\n0.086352 0.012385 0.066367 Ba\n0.246837 0.654006 0.600573 Ba\n0.666883 0.333251 0.332987 Ba\n0.666750 0.833506 0.833429 Ca\n0.989807 0.020162 0.509600 Ti\n0.343565 0.646460 0.157152 Ti\n0.665458 0.332770 0.832695 Ti\n0.032505 0.514286 0.006891 O\n0.166626 0.333140 0.333441 O\n0.509822 0.008201 0.010279 O\n0.666162 0.833204 0.333298 O\n0.301982 0.152983 0.660296 O\n0.515145 0.488509 0.016135 O\n0.823690 0.658843 0.656353 O\n0.818413 0.178295 0.650537 O\n",
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"elements": [
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"formula_full": "Ba3 Ca1 Ti3 O8",
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},
{
"id": "mp-1094700",
"created_at": "2022-09-04T14:44:15.270505Z",
"structure_string": "Mg18 Al11\n1.0\n7.488271 5.222066 0.000000\n-7.488271 5.222066 0.000000\n0.000000 5.197956 7.558889\nMg Al\n18 11\ndirect\n0.998273 0.998273 0.001528 Mg\n0.316276 0.603311 0.999679 Mg\n0.997707 0.345878 0.000490 Mg\n0.345878 0.997707 0.000490 Mg\n0.603311 0.316276 0.999679 Mg\n0.367427 0.367427 0.819674 Mg\n0.689964 0.689964 0.711048 Mg\n0.602548 0.000026 0.683404 Mg\n0.000026 0.602548 0.683404 Mg\n0.998906 0.998906 0.654228 Mg\n0.398585 0.717566 0.600666 Mg\n0.717566 0.398585 0.600666 Mg\n0.000240 0.316658 0.398425 Mg\n0.316658 0.000240 0.398425 Mg\n0.654039 0.654039 0.345367 Mg\n0.286758 0.683800 0.316113 Mg\n0.683800 0.286758 0.316113 Mg\n0.397815 0.397815 0.286332 Mg\n0.633973 0.815281 0.001333 Al\n0.815281 0.633973 0.001333 Al\n0.817744 0.184484 0.815369 Al\n0.184484 0.817744 0.815369 Al\n0.180242 0.367576 0.625856 Al\n0.367576 0.180242 0.625856 Al\n0.812215 0.997768 0.370723 Al\n0.997768 0.812215 0.370723 Al\n0.634463 0.999025 0.184940 Al\n0.999025 0.634463 0.184940 Al\n0.181452 0.181452 0.187828 Al\n",
"nsites": 29,
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"elements": [
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"density": 2.062543036468907,
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"volume": 591.1693006315845,
"volume_molar": 12.276223246186756,
"formula_full": "Mg18 Al11",
"formula_reduced": "Mg18Al11",
"formula_anonymous": "A11B18",
"energy": -70.45265186,
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"updated_at": "2021-11-28T01:36:34.061000Z",
"spacegroup": 8
},
{
"id": "mp-865354",
"created_at": "2022-09-04T14:44:15.324578Z",
"structure_string": "Tm2 Ir1 Pd1\n1.0\n0.000000 3.421892 3.421892\n3.421892 0.000000 3.421892\n3.421892 3.421892 0.000000\nTm Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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"elements": [
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"Pd"
],
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"density": 13.189317186080928,
"density_atomic": 0.049915002860660675,
"volume": 80.13622700105073,
"volume_molar": 12.064790974391004,
"formula_full": "Tm2 Ir1 Pd1",
"formula_reduced": "Tm2IrPd",
"formula_anonymous": "ABC2",
"energy": -26.92835079,
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"updated_at": "2021-11-28T01:36:30.895000Z",
"spacegroup": 225
},
{
"id": "mp-1112288",
"created_at": "2022-09-04T14:44:15.335738Z",
"structure_string": "Cs2 Y1 Ag1 Cl6\n1.0\n0.000000 5.434114 5.434114\n5.434114 0.000000 5.434114\n5.434114 5.434114 0.000000\nCs Y Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.743756 0.256244 0.256244 Cl\n0.256244 0.256244 0.743756 Cl\n0.256244 0.743756 0.743756 Cl\n0.256244 0.743756 0.256244 Cl\n0.743756 0.256244 0.743756 Cl\n0.743756 0.743756 0.256244 Cl\n",
"nsites": 10,
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"elements": [
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"Y",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Cs-Y",
"density": 3.4940693129404647,
"density_atomic": 0.031159018506569956,
"volume": 320.9343708272286,
"volume_molar": 19.32711955843608,
"formula_full": "Cs2 Y1 Ag1 Cl6",
"formula_reduced": "Cs2YAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.33800978,
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"updated_at": "2021-11-28T01:36:31.814000Z",
"spacegroup": 225
},
{
"id": "mp-1028291",
"created_at": "2022-09-04T14:44:15.337488Z",
"structure_string": "Mg14 Ti1 Sn1\n1.0\n6.357657 0.054030 0.000000\n-3.132037 5.424847 0.000000\n0.000000 0.000000 10.261294\nMg Ti Sn\n14 1 1\ndirect\n0.166130 0.333065 0.625000 Mg\n0.166478 0.833239 0.625000 Mg\n0.667305 0.335225 0.125000 Mg\n0.666402 0.332860 0.625000 Mg\n0.667305 0.832079 0.125000 Mg\n0.666402 0.833541 0.625000 Mg\n0.332341 0.162185 0.373594 Mg\n0.332341 0.162185 0.876406 Mg\n0.332341 0.670156 0.373594 Mg\n0.332341 0.670156 0.876406 Mg\n0.832013 0.166007 0.375790 Mg\n0.832013 0.166007 0.874210 Mg\n0.837887 0.668944 0.373254 Mg\n0.837887 0.668944 0.876746 Mg\n0.164922 0.832460 0.125000 Ti\n0.165892 0.332946 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.3665385155597805,
"density_atomic": 0.044989128662772014,
"volume": 355.64147329752166,
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"formula_full": "Mg14 Ti1 Sn1",
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"updated_at": "2021-11-28T01:36:27.790000Z",
"spacegroup": 38
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{
"id": "mp-15437",
"created_at": "2022-09-04T14:44:15.351118Z",
"structure_string": "Mg4 P16 O44\n1.0\n22.568486 0.000000 0.000000\n0.000000 5.473107 0.000000\n0.000000 2.746246 7.060021\nMg P O\n4 16 44\ndirect\n0.614669 0.001545 0.635091 Mg\n0.114669 0.998455 0.864909 Mg\n0.385331 0.998455 0.364909 Mg\n0.885331 0.001545 0.135091 Mg\n0.071331 0.685030 0.305912 P\n0.571331 0.314970 0.194088 P\n0.928669 0.314970 0.694088 P\n0.428669 0.685030 0.805912 P\n0.195044 0.403681 0.027614 P\n0.695044 0.596319 0.472386 P\n0.804956 0.596319 0.972386 P\n0.304956 0.403681 0.527614 P\n0.962855 0.401530 0.299926 P\n0.462855 0.598470 0.200074 P\n0.037145 0.598470 0.700074 P\n0.537145 0.401530 0.799926 P\n0.320696 0.325236 0.941043 P\n0.820696 0.674764 0.558957 P\n0.679304 0.674764 0.058957 P\n0.179304 0.325236 0.441043 P\n0.335417 0.659197 0.476407 O\n0.835417 0.340803 0.023593 O\n0.664583 0.340803 0.523593 O\n0.164583 0.659197 0.976407 O\n0.549040 0.216375 0.702916 O\n0.049040 0.783625 0.797084 O\n0.450960 0.783625 0.297084 O\n0.950960 0.216375 0.202916 O\n0.565501 0.662265 0.751642 O\n0.065501 0.337735 0.748358 O\n0.434499 0.337735 0.248358 O\n0.934499 0.662265 0.251642 O\n0.320375 0.200021 0.449351 O\n0.820375 0.799979 0.050649 O\n0.679625 0.799979 0.550649 O\n0.179625 0.200021 0.949351 O\n0.305190 0.259003 0.760822 O\n0.953430 0.235153 0.528534 O\n0.546570 0.235153 0.028534 O\n0.046570 0.764847 0.471466 O\n0.464432 0.438110 0.801130 O\n0.964432 0.561890 0.698870 O\n0.535568 0.561890 0.198870 O\n0.035568 0.438110 0.301130 O\n0.194810 0.259003 0.260822 O\n0.694810 0.740997 0.239178 O\n0.805190 0.740997 0.739178 O\n0.265930 0.468648 0.990455 O\n0.425787 0.912973 0.628390 O\n0.925787 0.087027 0.871610 O\n0.574213 0.087027 0.371610 O\n0.074213 0.912973 0.128390 O\n0.364517 0.568857 0.875026 O\n0.864517 0.431143 0.624974 O\n0.635483 0.431143 0.124974 O\n0.135483 0.568857 0.375026 O\n0.342901 0.092503 0.096253 O\n0.842901 0.907497 0.403747 O\n0.657099 0.907497 0.903747 O\n0.157099 0.092503 0.596253 O\n0.234070 0.468648 0.490455 O\n0.734070 0.531352 0.009545 O\n0.765930 0.531352 0.509545 O\n0.453430 0.764847 0.971466 O\n",
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"formula_full": "Mg4 P16 O44",
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{
"id": "mp-1195622",
"created_at": "2022-09-04T14:44:11.494320Z",
"structure_string": "Rb8 Th4 As8 O32\n1.0\n11.598219 0.000000 0.000000\n0.000000 8.182694 0.000000\n0.000000 4.643285 9.151021\nRb Th As O\n8 4 8 32\ndirect\n0.625338 0.149321 0.451102 Rb\n0.874662 0.149321 0.951102 Rb\n0.374662 0.850679 0.548898 Rb\n0.125338 0.850679 0.048898 Rb\n0.614871 0.335673 0.043710 Rb\n0.885129 0.335673 0.543710 Rb\n0.385129 0.664327 0.956290 Rb\n0.114871 0.664327 0.456290 Rb\n0.639082 0.743833 0.278868 Th\n0.860918 0.743833 0.778868 Th\n0.360918 0.256167 0.721132 Th\n0.139082 0.256167 0.221132 Th\n0.638618 0.935154 0.852707 As\n0.861382 0.935154 0.352707 As\n0.361382 0.064846 0.147293 As\n0.138618 0.064846 0.647293 As\n0.632144 0.537849 0.633895 As\n0.867856 0.537849 0.133895 As\n0.367856 0.462151 0.366105 As\n0.132144 0.462151 0.866105 As\n0.514221 0.036037 0.760702 O\n0.985779 0.036037 0.260702 O\n0.485779 0.963963 0.239298 O\n0.014221 0.963963 0.739298 O\n0.653495 0.716959 0.868395 O\n0.846505 0.716959 0.368395 O\n0.346505 0.283041 0.131605 O\n0.153495 0.283041 0.631605 O\n0.760149 0.034094 0.750061 O\n0.739851 0.034094 0.250061 O\n0.239851 0.965906 0.249939 O\n0.260149 0.965906 0.749939 O\n0.645073 0.453379 0.507614 O\n0.854927 0.453379 0.007614 O\n0.354927 0.546621 0.492386 O\n0.145073 0.546621 0.992386 O\n0.606239 0.764890 0.513392 O\n0.893761 0.764890 0.013392 O\n0.393761 0.235110 0.486608 O\n0.106239 0.235110 0.986608 O\n0.642566 0.932734 0.021568 O\n0.857434 0.932734 0.521568 O\n0.357434 0.067266 0.978432 O\n0.142566 0.067266 0.478432 O\n0.518422 0.431144 0.751027 O\n0.981578 0.431144 0.251027 O\n0.481578 0.568856 0.248973 O\n0.018422 0.568856 0.748973 O\n0.757936 0.512568 0.730265 O\n0.742064 0.512568 0.230265 O\n0.242064 0.487432 0.269735 O\n0.257936 0.487432 0.769735 O\n",
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{
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"updated_at": "2021-11-28T01:36:30.054000Z",
"spacegroup": 14
},
{
"id": "mp-771687",
"created_at": "2022-09-04T14:44:15.237208Z",
"structure_string": "Li5 Fe5 O12\n1.0\n2.580129 4.481102 -0.067397\n-2.541408 4.445727 -0.025190\n-0.084933 -0.108084 10.361575\nLi Fe O\n5 5 12\ndirect\n0.149107 0.512399 0.749912 Li\n0.339854 0.509699 0.248006 Li\n0.000453 0.999988 0.998639 Li\n0.656036 0.499241 0.749225 Li\n0.839672 0.507486 0.249037 Li\n0.163973 0.671049 0.498563 Fe\n0.664985 0.670548 0.998600 Fe\n0.336271 0.328081 0.999019 Fe\n0.833297 0.332101 0.498877 Fe\n0.504145 0.990725 0.499198 Fe\n0.022355 0.618962 0.105607 O\n0.358667 0.620076 0.891848 O\n0.164194 0.356710 0.393983 O\n0.509378 0.655395 0.388896 O\n0.478729 0.354933 0.603856 O\n0.173100 0.984742 0.595001 O\n0.834971 0.653530 0.608877 O\n0.642489 0.379903 0.106245 O\n0.369326 0.998326 0.094992 O\n0.977544 0.380569 0.891731 O\n0.632007 0.000766 0.902711 O\n0.839349 0.986886 0.402715 O\n",
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{
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{
"id": "mp-775221",
"created_at": "2022-09-04T14:44:16.921989Z",
"structure_string": "Fe3 Cu2 Sn1 P6 O24\n1.0\n8.625037 -0.036677 -0.025887\n4.311953 7.469917 -0.025888\n4.311953 2.477530 7.047140\nFe Cu Sn P O\n3 2 1 6 24\ndirect\n0.144935 0.144935 0.144935 Fe\n0.355296 0.355296 0.355296 Fe\n0.644119 0.644119 0.644119 Fe\n0.004157 0.004157 0.004157 Cu\n0.499711 0.499711 0.499711 Cu\n0.856437 0.856437 0.856437 Sn\n0.748463 0.451917 0.046121 P\n0.046121 0.748463 0.451917 P\n0.451917 0.046121 0.748463 P\n0.253538 0.539983 0.955697 P\n0.539983 0.955697 0.253538 P\n0.955697 0.253538 0.539983 P\n0.112336 0.313579 0.504406 O\n0.313579 0.504406 0.112336 O\n0.059893 0.913564 0.258519 O\n0.504406 0.112336 0.313579 O\n0.014565 0.809377 0.607657 O\n0.240759 0.585699 0.439098 O\n0.258519 0.059893 0.913564 O\n0.439098 0.240759 0.585699 O\n0.189315 0.386260 0.992955 O\n0.585699 0.439098 0.240759 O\n0.089217 0.738383 0.943162 O\n0.386260 0.992955 0.189315 O\n0.607657 0.014565 0.809377 O\n0.913564 0.258519 0.059893 O\n0.415089 0.556535 0.759544 O\n0.809377 0.607657 0.014565 O\n0.556535 0.759544 0.415089 O\n0.738383 0.943162 0.089217 O\n0.759544 0.415089 0.556535 O\n0.992955 0.189315 0.386260 O\n0.494001 0.885336 0.690378 O\n0.943162 0.089217 0.738383 O\n0.690378 0.494001 0.885336 O\n0.885336 0.690378 0.494001 O\n",
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}
]
}