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{
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{
"id": "mp-1663786",
"created_at": "2022-09-04T14:40:34.826237Z",
"structure_string": "Mg4 Ta4 Cr2 O16\n1.0\n5.207810 -0.055853 -0.059582\n-0.057765 5.848172 -1.660874\n-0.061041 0.132024 10.077896\nMg Ta Cr O\n4 4 2 16\ndirect\n0.752276 0.416687 0.545577 Mg\n0.743668 0.869886 0.456226 Mg\n0.246929 0.584010 0.452600 Mg\n0.255019 0.130763 0.542130 Mg\n0.739550 0.291179 0.237163 Ta\n0.764564 0.035267 0.762532 Ta\n0.259429 0.709982 0.760934 Ta\n0.234412 0.965795 0.235578 Ta\n0.747645 0.652220 0.997571 Cr\n0.250208 0.349249 0.000182 Cr\n0.071563 0.203632 0.148518 O\n0.435505 0.012841 0.848060 O\n0.927887 0.797903 0.849878 O\n0.563454 0.988542 0.149861 O\n0.589203 0.442853 0.117577 O\n0.924724 0.287335 0.876978 O\n0.409681 0.557722 0.880318 O\n0.073141 0.715301 0.120194 O\n0.452881 0.298005 0.376462 O\n0.048942 0.912119 0.625339 O\n0.376179 0.843647 0.382912 O\n0.120970 0.449559 0.614920 O\n0.622647 0.157207 0.615167 O\n0.878533 0.551243 0.383175 O\n0.950457 0.088210 0.373344 O\n0.546748 0.702931 0.621848 O\n",
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"formula_full": "Mg4 Ta4 Cr2 O16",
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},
{
"id": "mp-727395",
"created_at": "2022-09-04T14:40:34.261195Z",
"structure_string": "Sr4 La4 Mn4 Sb4 O24\n1.0\n-0.039860 -0.000013 8.147130\n5.727320 5.857476 0.032402\n-5.726022 5.856209 -0.032415\nSr La Mn Sb O\n4 4 4 4 24\ndirect\n0.249317 0.023568 0.014649 Sr\n0.249317 0.523567 0.514647 Sr\n0.749317 0.485346 0.976424 Sr\n0.749318 0.985347 0.476422 Sr\n0.247564 0.518855 0.032316 La\n0.247564 0.018855 0.532312 La\n0.747571 0.967698 0.981167 La\n0.747574 0.467702 0.481162 La\n0.499538 0.246441 0.247689 Mn\n0.999532 0.752319 0.253554 Mn\n0.499540 0.746440 0.747688 Mn\n0.999532 0.252320 0.753554 Mn\n0.499861 0.251159 0.751639 Sb\n0.499862 0.751159 0.251639 Sb\n0.999860 0.748365 0.748837 Sb\n0.999860 0.248365 0.248837 Sb\n0.760036 0.305105 0.227488 O\n0.760037 0.805106 0.727488 O\n0.260042 0.772508 0.194894 O\n0.260044 0.272508 0.694893 O\n0.048322 0.487918 0.283400 O\n0.048323 0.987917 0.783401 O\n0.548283 0.716606 0.012048 O\n0.548283 0.216607 0.512048 O\n0.459602 0.509832 0.286190 O\n0.459602 0.009833 0.786190 O\n0.959624 0.713828 0.990211 O\n0.959623 0.213828 0.490211 O\n0.047831 0.296289 0.010448 O\n0.047829 0.796289 0.510448 O\n0.547858 0.489530 0.703685 O\n0.547858 0.989532 0.203684 O\n0.449220 0.300198 0.987413 O\n0.449220 0.800199 0.487414 O\n0.949190 0.512609 0.699767 O\n0.949191 0.012607 0.199768 O\n0.738706 0.213925 0.812106 O\n0.738707 0.713926 0.312105 O\n0.238722 0.687896 0.786082 O\n0.238722 0.187897 0.286081 O\n",
"nsites": 40,
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],
"chemical_system": "La-Mn-O-Sb-Sr",
"density": 6.067203348744078,
"density_atomic": 0.07318929293577321,
"volume": 546.5280288347878,
"volume_molar": 8.228171797321078,
"formula_full": "Sr4 La4 Mn4 Sb4 O24",
"formula_reduced": "SrLaMnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -311.14225493000004,
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"total_magnetization": 2.1e-06,
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"updated_at": "2021-11-28T01:34:58.872000Z",
"spacegroup": 7
},
{
"id": "mp-1214531",
"created_at": "2022-09-04T14:40:35.280741Z",
"structure_string": "Ba10 Cr6 O24 F2\n1.0\n5.291235 -9.164688 0.000000\n5.291235 9.164688 0.000000\n0.000000 0.000000 7.977640\nBa Cr O F\n10 6 24 2\ndirect\n0.666667 0.333333 0.001087 Ba\n0.333333 0.666667 0.998913 Ba\n0.333333 0.666667 0.501087 Ba\n0.666667 0.333333 0.498913 Ba\n0.757832 0.010646 0.750000 Ba\n0.242168 0.989354 0.250000 Ba\n0.252814 0.242168 0.750000 Ba\n0.747186 0.757832 0.250000 Ba\n0.989354 0.747186 0.750000 Ba\n0.010646 0.252814 0.250000 Ba\n0.599902 0.629770 0.750000 Cr\n0.400098 0.370230 0.250000 Cr\n0.029868 0.400098 0.750000 Cr\n0.970132 0.599902 0.250000 Cr\n0.370230 0.970132 0.750000 Cr\n0.629770 0.029868 0.250000 Cr\n0.841680 0.320378 0.750000 O\n0.158320 0.679622 0.250000 O\n0.478697 0.158320 0.750000 O\n0.521303 0.841680 0.250000 O\n0.679622 0.521303 0.750000 O\n0.320378 0.478697 0.250000 O\n0.410862 0.538109 0.750000 O\n0.589138 0.461891 0.250000 O\n0.127247 0.589138 0.750000 O\n0.872753 0.410862 0.250000 O\n0.461891 0.872753 0.750000 O\n0.538109 0.127247 0.250000 O\n0.654521 0.740037 0.924831 O\n0.345479 0.259963 0.075169 O\n0.085515 0.345479 0.924831 O\n0.345479 0.259963 0.424831 O\n0.914485 0.654521 0.075169 O\n0.654521 0.740037 0.575169 O\n0.259963 0.914485 0.924831 O\n0.914485 0.654521 0.424831 O\n0.740037 0.085515 0.075169 O\n0.085515 0.345479 0.575169 O\n0.740037 0.085515 0.424831 O\n0.259963 0.914485 0.575169 O\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n",
"nsites": 42,
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"elements": [
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"Cr",
"O",
"F"
],
"chemical_system": "Ba-Cr-F-O",
"density": 4.522532206997882,
"density_atomic": 0.0542837854686167,
"volume": 773.7117011539592,
"volume_molar": 11.093811361924278,
"formula_full": "Ba10 Cr6 O24 F2",
"formula_reduced": "Ba5Cr3O12F",
"formula_anonymous": "AB3C5D12",
"energy": -315.73058238,
"energy_per_atom": -7.517394818571428,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:04.554000Z",
"spacegroup": 176
},
{
"id": "mp-1096451",
"created_at": "2022-09-04T14:40:38.534035Z",
"structure_string": "Al2 Fe1 Rh1\n1.0\n-4.809789 4.864242 6.818252\n4.809789 -4.864242 6.818252\n4.809789 4.864242 -6.818252\nAl Fe Rh\n2 1 1\ndirect\n0.000000 0.257465 0.257465 Al\n0.000000 0.742535 0.742535 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Fe",
"Rh"
],
"chemical_system": "Al-Fe-Rh",
"density": 0.5535668447695636,
"density_atomic": 0.006268819328423052,
"volume": 638.0786860236753,
"volume_molar": 96.06499157976043,
"formula_full": "Al2 Fe1 Rh1",
"formula_reduced": "Al2FeRh",
"formula_anonymous": "ABC2",
"energy": -14.35109622,
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"updated_at": "2021-11-28T01:35:04.468000Z",
"spacegroup": 71
},
{
"id": "mp-1516185",
"created_at": "2022-09-04T14:40:31.900218Z",
"structure_string": "Ba8 Gd4 Sb4 O24\n1.0\n8.577135 0.000000 -0.000000\n0.000000 8.577135 0.000000\n0.000000 0.000000 8.577135\nBa Gd Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.242292 0.258210 0.485088 O\n0.242292 0.741790 0.514912 O\n0.757708 0.258210 0.514912 O\n0.757708 0.741790 0.485088 O\n0.258210 0.485088 0.242292 O\n0.741790 0.514912 0.242292 O\n0.258210 0.514912 0.757708 O\n0.741790 0.485088 0.757708 O\n0.485088 0.242292 0.258210 O\n0.514912 0.242292 0.741790 O\n0.514912 0.757708 0.258210 O\n0.485088 0.757708 0.741790 O\n0.257708 0.241790 0.014912 O\n0.257708 0.758210 0.985088 O\n0.742292 0.241790 0.985088 O\n0.742292 0.758210 0.014912 O\n0.241790 0.014912 0.257708 O\n0.758210 0.985088 0.257708 O\n0.241790 0.985088 0.742292 O\n0.758210 0.014912 0.742292 O\n0.014912 0.257708 0.241790 O\n0.985088 0.257708 0.758210 O\n0.985088 0.742292 0.241790 O\n0.014912 0.742292 0.758210 O\n",
"nsites": 40,
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"density": 6.838624326483948,
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"volume": 630.996190298195,
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"formula_full": "Ba8 Gd4 Sb4 O24",
"formula_reduced": "Ba2GdSbO6",
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"energy": -329.1588773799999,
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"updated_at": "2021-11-28T01:34:53.751000Z",
"spacegroup": 201
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{
"id": "mp-550622",
"created_at": "2022-09-04T14:40:31.756363Z",
"structure_string": "V2 Cd1 O6\n1.0\n1.829074 5.043784 0.000000\n-1.829074 5.043784 0.000000\n0.000000 1.608726 7.038915\nV Cd O\n2 1 6\ndirect\n0.766784 0.766784 0.672197 V\n0.233216 0.233216 0.327803 V\n0.000000 0.000000 0.000000 Cd\n0.916477 0.916477 0.734214 O\n0.747669 0.747669 0.398902 O\n0.252331 0.252331 0.601098 O\n0.639060 0.639060 0.874075 O\n0.360940 0.360940 0.125925 O\n0.083523 0.083523 0.265786 O\n",
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],
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"volume": 129.87437556274332,
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"formula_full": "V2 Cd1 O6",
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{
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"structure_string": "Ba2 Y1 Ru1 O6\n1.0\n0.000000 4.226901 4.226901\n4.226901 0.000000 4.226901\n4.226901 4.226901 0.000000\nBa Y Ru O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ru\n0.734858 0.734858 0.265142 O\n0.734858 0.265142 0.734858 O\n0.265142 0.734858 0.265142 O\n0.734858 0.265142 0.265142 O\n0.265142 0.265142 0.734858 O\n0.265142 0.734858 0.734858 O\n",
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"formula_full": "Ba2 Y1 Ru1 O6",
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"energy": -77.6203541,
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{
"id": "mp-18293",
"created_at": "2022-09-04T14:40:34.270526Z",
"structure_string": "Si4 P8 O28\n1.0\n7.733667 0.000000 0.000000\n0.000000 7.733667 0.000000\n0.000000 0.000000 7.733667\nSi P O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.619006 0.880994 0.119006 P\n0.880994 0.119006 0.619006 P\n0.119006 0.619006 0.880994 P\n0.380994 0.380994 0.380994 P\n0.619006 0.619006 0.619006 P\n0.880994 0.380994 0.119006 P\n0.119006 0.880994 0.380994 P\n0.380994 0.119006 0.880994 P\n0.939100 0.195244 0.101233 O\n0.439100 0.304756 0.898767 O\n0.060900 0.695244 0.398767 O\n0.304756 0.898767 0.439100 O\n0.398767 0.060900 0.695244 O\n0.898767 0.439100 0.304756 O\n0.195244 0.101233 0.939100 O\n0.101233 0.939100 0.195244 O\n0.695244 0.398767 0.060900 O\n0.804756 0.601233 0.560900 O\n0.601233 0.560900 0.804756 O\n0.560900 0.804756 0.601233 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.439100 0.195244 0.398767 O\n0.398767 0.439100 0.195244 O\n0.195244 0.398767 0.439100 O\n0.304756 0.601233 0.939100 O\n0.898767 0.060900 0.804756 O\n0.804756 0.898767 0.060900 O\n0.101233 0.560900 0.695244 O\n0.601233 0.939100 0.304756 O\n0.695244 0.101233 0.560900 O\n0.939100 0.304756 0.601233 O\n0.560900 0.695244 0.101233 O\n0.060900 0.804756 0.898767 O\n",
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"formula_full": "Si4 P8 O28",
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{
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},
{
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"structure_string": "Rb6 Au6 Cl16\n1.0\n3.855405 6.163958 0.000000\n-3.855405 6.163958 0.000000\n0.000000 2.546898 18.587281\nRb Au Cl\n6 6 16\ndirect\n0.984233 0.015767 0.750000 Rb\n0.015767 0.984233 0.250000 Rb\n0.313051 0.322046 0.583780 Rb\n0.677954 0.686949 0.916220 Rb\n0.686949 0.677954 0.416220 Rb\n0.322046 0.313051 0.083780 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.382267 0.388464 0.808831 Au\n0.611536 0.617733 0.691169 Au\n0.617733 0.611536 0.191169 Au\n0.388464 0.382267 0.308831 Au\n0.097703 0.497684 0.246575 Cl\n0.502316 0.902297 0.253425 Cl\n0.902297 0.502316 0.753425 Cl\n0.497684 0.097703 0.746575 Cl\n0.671668 0.245886 0.375922 Cl\n0.754114 0.328332 0.124078 Cl\n0.328332 0.754114 0.624078 Cl\n0.245886 0.671668 0.875922 Cl\n0.841108 0.284579 0.570748 Cl\n0.715421 0.158892 0.929252 Cl\n0.158892 0.715421 0.429252 Cl\n0.284579 0.841108 0.070748 Cl\n0.148371 0.205428 0.936234 Cl\n0.794572 0.851629 0.563766 Cl\n0.851629 0.794572 0.063766 Cl\n0.205428 0.148371 0.436234 Cl\n",
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{
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{
"id": "mp-1038227",
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"structure_string": "Li1 Mg30 Al1 O32\n1.0\n8.489335 0.000000 0.000000\n0.000000 8.489335 0.000000\n0.000000 0.000000 8.486985\nLi Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254087 0.254087 0.000000 Mg\n0.745913 0.254087 0.000000 Mg\n0.254087 0.745913 0.000000 Mg\n0.745913 0.745913 0.000000 Mg\n0.251405 0.251405 0.500000 Mg\n0.748595 0.251405 0.500000 Mg\n0.251405 0.748595 0.500000 Mg\n0.748595 0.748595 0.500000 Mg\n0.251451 0.000000 0.249940 Mg\n0.748549 0.000000 0.249940 Mg\n0.253795 0.500000 0.247482 Mg\n0.746205 0.500000 0.247482 Mg\n0.251451 0.000000 0.750060 Mg\n0.748549 0.000000 0.750060 Mg\n0.253795 0.500000 0.752518 Mg\n0.746205 0.500000 0.752518 Mg\n0.000000 0.251451 0.249940 Mg\n0.500000 0.253795 0.247482 Mg\n0.000000 0.748549 0.249940 Mg\n0.500000 0.746205 0.247482 Mg\n0.000000 0.251451 0.750060 Mg\n0.500000 0.253795 0.752518 Mg\n0.000000 0.748549 0.750060 Mg\n0.500000 0.746205 0.752518 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235718 O\n0.500000 0.000000 0.248853 O\n0.000000 0.500000 0.248853 O\n0.500000 0.500000 0.255592 O\n0.000000 0.000000 0.764282 O\n0.500000 0.000000 0.751147 O\n0.000000 0.500000 0.751147 O\n0.500000 0.500000 0.744408 O\n0.249382 0.249382 0.249794 O\n0.750618 0.249382 0.249794 O\n0.249382 0.750618 0.249794 O\n0.750618 0.750618 0.249794 O\n0.249382 0.249382 0.750206 O\n0.750618 0.249382 0.750206 O\n0.249382 0.750618 0.750206 O\n0.750618 0.750618 0.750206 O\n0.233235 0.000000 0.000000 O\n0.766765 0.000000 0.000000 O\n0.240851 0.500000 0.000000 O\n0.759149 0.500000 0.000000 O\n0.246870 0.000000 0.500000 O\n0.753130 0.000000 0.500000 O\n0.247977 0.500000 0.500000 O\n0.752023 0.500000 0.500000 O\n0.000000 0.233235 0.000000 O\n0.500000 0.240851 0.000000 O\n0.000000 0.766765 0.000000 O\n0.500000 0.759149 0.000000 O\n0.000000 0.246870 0.500000 O\n0.500000 0.247977 0.500000 O\n0.000000 0.753130 0.500000 O\n0.500000 0.752023 0.500000 O\n",
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]
}