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{
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{
"id": "mp-1235758",
"created_at": "2022-09-04T14:39:06.200718Z",
"structure_string": "Li1 Er4 Zr4 O14\n1.0\n2.960476 0.000000 2.092842\n-0.259485 7.536988 12.923945\n-0.259485 0.000000 12.923945\nLi Er Zr O\n1 4 4 14\ndirect\n0.490043 0.000000 0.254828 Li\n0.012486 0.271985 0.971655 Er\n0.951328 0.000000 0.524214 Er\n0.012486 0.728015 0.515624 Er\n0.030986 0.500000 0.484493 Er\n0.999174 0.000000 0.000568 Zr\n0.981475 0.500000 0.009190 Zr\n0.001834 0.260388 0.488661 Zr\n0.001834 0.739612 0.009437 Zr\n0.151973 0.000000 0.173756 O\n0.275970 0.197233 0.164692 O\n0.210407 0.000000 0.644721 O\n0.219845 0.500000 0.140037 O\n0.302384 0.234312 0.614507 O\n0.302384 0.765688 0.083133 O\n0.778659 0.267879 0.342744 O\n0.681655 0.000000 0.909223 O\n0.750047 0.500000 0.374947 O\n0.796233 0.254466 0.847284 O\n0.796233 0.745534 0.356216 O\n0.275970 0.802767 0.559156 O\n0.715792 0.500000 0.891997 O\n0.778659 0.732121 0.878501 O\n",
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"formula_full": "Li1 Er4 Zr4 O14",
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"energy": -207.13191971,
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"updated_at": "2021-11-28T01:34:33.001000Z",
"spacegroup": 25
},
{
"id": "mp-7558",
"created_at": "2022-09-04T14:39:06.200471Z",
"structure_string": "Ta3 Ge6\n1.0\n2.504620 -4.338129 0.000000\n2.504620 4.338129 0.000000\n0.000000 0.000000 6.807668\nTa Ge\n3 6\ndirect\n0.500000 0.000000 0.500000 Ta\n0.500000 0.500000 0.833333 Ta\n0.000000 0.500000 0.166667 Ta\n0.164277 0.328553 0.500000 Ge\n0.835723 0.164277 0.833333 Ge\n0.328553 0.164277 0.166667 Ge\n0.671447 0.835723 0.166667 Ge\n0.164277 0.835723 0.833333 Ge\n0.835723 0.671447 0.500000 Ge\n",
"nsites": 9,
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],
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"density": 10.985472880323936,
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"volume": 147.9355905536921,
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"formula_full": "Ta3 Ge6",
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"updated_at": "2021-11-28T01:34:24.851000Z",
"spacegroup": 180
},
{
"id": "mp-771328",
"created_at": "2022-09-04T14:39:06.193499Z",
"structure_string": "Rb16 Pb4 O16\n1.0\n7.214974 0.000000 0.000000\n0.000000 11.510721 0.000000\n0.000000 4.133501 10.758839\nRb Pb O\n16 4 16\ndirect\n0.583339 0.929432 0.700118 Rb\n0.109765 0.841995 0.582164 Rb\n0.916661 0.929432 0.200118 Rb\n0.333390 0.627813 0.893801 Rb\n0.390235 0.841995 0.082164 Rb\n0.817262 0.576577 0.789592 Rb\n0.166610 0.627813 0.393801 Rb\n0.682738 0.576577 0.289592 Rb\n0.317262 0.423423 0.710408 Rb\n0.833390 0.372187 0.606199 Rb\n0.182738 0.423423 0.210408 Rb\n0.609765 0.158005 0.917836 Rb\n0.666610 0.372187 0.106199 Rb\n0.083339 0.070568 0.799882 Rb\n0.890235 0.158005 0.417836 Rb\n0.416661 0.070568 0.299882 Rb\n0.877471 0.758223 0.990241 Pb\n0.622529 0.758223 0.490241 Pb\n0.377471 0.241777 0.509759 Pb\n0.122529 0.241777 0.009759 Pb\n0.759696 0.929370 0.973376 O\n0.740304 0.929370 0.473376 O\n0.021929 0.784941 0.825794 O\n0.457364 0.684881 0.652496 O\n0.478071 0.784941 0.325794 O\n0.839093 0.630768 0.512623 O\n0.042636 0.684881 0.152496 O\n0.339093 0.369232 0.987377 O\n0.660907 0.630768 0.012623 O\n0.957364 0.315119 0.847504 O\n0.160907 0.369232 0.487377 O\n0.521929 0.215059 0.674206 O\n0.542636 0.315119 0.347504 O\n0.978071 0.215059 0.174206 O\n0.259696 0.070630 0.526624 O\n0.240304 0.070630 0.026624 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.557383725131893,
"density_atomic": 0.04029023442329099,
"volume": 893.5167669113663,
"volume_molar": 14.946899282667664,
"formula_full": "Rb16 Pb4 O16",
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"energy": -164.31041775999998,
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"updated_at": "2021-11-28T01:34:37.509000Z",
"spacegroup": 14
},
{
"id": "mp-1200559",
"created_at": "2022-09-04T14:39:06.190910Z",
"structure_string": "Er8 Ni28\n1.0\n2.453582 -4.249729 0.000000\n2.453582 4.249729 0.000000\n0.000000 0.000000 24.003880\nEr Ni\n8 28\ndirect\n0.333333 0.666667 0.471121 Er\n0.666667 0.333333 0.528879 Er\n0.666667 0.333333 0.971121 Er\n0.333333 0.666667 0.028879 Er\n0.333333 0.666667 0.326962 Er\n0.666667 0.333333 0.673038 Er\n0.666667 0.333333 0.826962 Er\n0.333333 0.666667 0.173038 Er\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.833643 0.166357 0.250000 Ni\n0.833643 0.667286 0.250000 Ni\n0.332714 0.166357 0.250000 Ni\n0.166357 0.833643 0.750000 Ni\n0.166357 0.332714 0.750000 Ni\n0.667286 0.833643 0.750000 Ni\n0.832213 0.167787 0.415279 Ni\n0.832213 0.664426 0.415279 Ni\n0.335574 0.167787 0.415279 Ni\n0.167787 0.832213 0.584721 Ni\n0.167787 0.335574 0.584721 Ni\n0.664426 0.832213 0.584721 Ni\n0.167787 0.832213 0.915279 Ni\n0.167787 0.335574 0.915279 Ni\n0.664426 0.832213 0.915279 Ni\n0.832213 0.167787 0.084721 Ni\n0.832213 0.664426 0.084721 Ni\n0.335574 0.167787 0.084721 Ni\n0.000000 0.000000 0.332745 Ni\n0.000000 0.000000 0.667255 Ni\n0.000000 0.000000 0.832745 Ni\n0.000000 0.000000 0.167255 Ni\n0.333333 0.666667 0.666912 Ni\n0.666667 0.333333 0.333088 Ni\n0.666667 0.333333 0.166912 Ni\n0.333333 0.666667 0.833088 Ni\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Er-Ni",
"density": 9.890284638384472,
"density_atomic": 0.07191661616720663,
"volume": 500.5797257799192,
"volume_molar": 8.373782139580207,
"formula_full": "Er8 Ni28",
"formula_reduced": "Er2Ni7",
"formula_anonymous": "A2B7",
"energy": -213.0060179,
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"updated_at": "2021-11-28T01:34:25.750000Z",
"spacegroup": 194
},
{
"id": "mp-758979",
"created_at": "2022-09-04T14:39:06.188298Z",
"structure_string": "Li4 Ti4 Mn10 O24\n1.0\n9.113115 0.000000 0.000000\n0.000000 5.091410 0.000000\n0.000000 2.107690 10.145606\nLi Ti Mn O\n4 4 10 24\ndirect\n0.916497 0.495511 0.266156 Li\n0.575944 0.745390 0.495822 Li\n0.416497 0.504489 0.733844 Li\n0.075944 0.254610 0.504178 Li\n0.750017 0.238018 0.507993 Ti\n0.749212 0.758059 0.993212 Ti\n0.249212 0.241941 0.006788 Ti\n0.250017 0.761982 0.492007 Ti\n0.916768 0.247906 0.009811 Mn\n0.925128 0.755061 0.495562 Mn\n0.723800 0.994973 0.264009 Mn\n0.580813 0.245365 0.997497 Mn\n0.755001 0.506062 0.738685 Mn\n0.425128 0.244939 0.504438 Mn\n0.416768 0.752094 0.990189 Mn\n0.223800 0.005027 0.735991 Mn\n0.255001 0.493938 0.261315 Mn\n0.080813 0.754635 0.002503 Mn\n0.897150 0.119040 0.389135 O\n0.889255 0.879029 0.111004 O\n0.774988 0.877835 0.605174 O\n0.737240 0.116518 0.892812 O\n0.914114 0.615861 0.904283 O\n0.902939 0.401016 0.604069 O\n0.590099 0.135650 0.403259 O\n0.774715 0.624918 0.389520 O\n0.580389 0.877668 0.094931 O\n0.763717 0.376426 0.113043 O\n0.602975 0.598795 0.887563 O\n0.588554 0.367832 0.607930 O\n0.389255 0.120971 0.888996 O\n0.397150 0.880960 0.610865 O\n0.274988 0.122165 0.394826 O\n0.402939 0.598984 0.395931 O\n0.237240 0.883482 0.107188 O\n0.414114 0.384139 0.095717 O\n0.080389 0.122332 0.905069 O\n0.274715 0.375082 0.610480 O\n0.090099 0.864350 0.596741 O\n0.263717 0.623574 0.886957 O\n0.088554 0.632168 0.392070 O\n0.102975 0.401205 0.112437 O\n",
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"formula_full": "Li4 Ti4 Mn10 O24",
"formula_reduced": "Li2Ti2Mn5O12",
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"energy": -351.5403487,
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"spacegroup": 4
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{
"id": "mp-1379199",
"created_at": "2022-09-04T14:39:06.186674Z",
"structure_string": "V12 O28\n1.0\n5.377705 0.000000 0.000000\n0.000000 10.511072 0.000000\n0.000000 0.000000 10.760167\nV O\n12 28\ndirect\n0.704374 0.700105 0.971476 V\n0.204374 0.799895 0.028524 V\n0.295626 0.299895 0.471476 V\n0.795626 0.200105 0.528524 V\n0.699527 0.782035 0.250000 V\n0.199527 0.717965 0.750000 V\n0.300473 0.217965 0.750000 V\n0.800473 0.282035 0.250000 V\n0.204374 0.799895 0.471476 V\n0.704374 0.700105 0.528524 V\n0.795626 0.200105 0.971476 V\n0.295626 0.299895 0.028524 V\n0.066652 0.269981 0.887328 O\n0.566652 0.230019 0.112672 O\n0.933348 0.730019 0.387328 O\n0.433348 0.769981 0.612672 O\n0.933348 0.730019 0.112672 O\n0.433348 0.769981 0.887328 O\n0.066652 0.269981 0.612672 O\n0.566652 0.230019 0.387328 O\n0.529564 0.274735 0.887486 O\n0.029564 0.225265 0.112514 O\n0.470436 0.725265 0.387486 O\n0.970436 0.774735 0.612514 O\n0.470436 0.725265 0.112514 O\n0.970436 0.774735 0.887486 O\n0.529564 0.274735 0.612514 O\n0.029564 0.225265 0.387486 O\n0.806868 0.435053 0.250000 O\n0.306868 0.064947 0.750000 O\n0.193132 0.564947 0.750000 O\n0.693132 0.935053 0.250000 O\n0.785353 0.052218 0.564688 O\n0.285353 0.447782 0.435312 O\n0.214647 0.947782 0.064688 O\n0.714647 0.552218 0.935312 O\n0.214647 0.947782 0.435312 O\n0.714647 0.552218 0.564688 O\n0.785353 0.052218 0.935312 O\n0.285353 0.447782 0.064688 O\n",
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{
"id": "mp-1206840",
"created_at": "2022-09-04T14:39:06.184720Z",
"structure_string": "Sr2 Rh2 O6\n1.0\n-2.791177 2.791177 4.061045\n2.791177 -2.791177 4.061045\n2.791177 2.791177 -4.061045\nSr Rh O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.687982 0.187982 0.875965 O\n0.312018 0.812018 0.124035 O\n0.187982 0.312018 0.500000 O\n0.812018 0.687982 0.500000 O\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
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],
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"density": 6.259477489298199,
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"volume": 126.55303029275241,
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"formula_full": "Sr2 Rh2 O6",
"formula_reduced": "SrRhO3",
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"energy": -67.71267952,
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},
{
"id": "mp-1219906",
"created_at": "2022-09-04T14:39:06.176424Z",
"structure_string": "Pt1 Br6 N4\n1.0\n0.000000 5.557518 4.754525\n0.000000 -5.557518 4.754525\n5.958355 0.000000 4.754525\nPt Br N\n1 6 4\ndirect\n0.250000 0.750000 0.500000 Pt\n0.034395 0.534395 0.931211 Br\n0.465605 0.965605 0.068790 Br\n0.119669 0.119669 0.760662 Br\n0.880331 0.880331 0.239338 Br\n0.978114 0.478114 0.500000 Br\n0.521886 0.021886 0.500000 Br\n0.415170 0.584830 0.500000 N\n0.882603 0.117397 0.000000 N\n0.084830 0.915170 0.500000 N\n0.117397 0.882603 0.000000 N\n",
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"formula_full": "Pt1 Br6 N4",
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{
"id": "mp-625664",
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"structure_string": "H16 N8 O12\n1.0\n6.455763 0.000000 0.000000\n0.000000 7.609836 0.000000\n0.000000 0.000000 8.151477\nH N O\n16 8 12\ndirect\n0.252043 0.762882 0.459228 H\n0.252043 0.737118 0.959228 H\n0.752043 0.237118 0.540772 H\n0.752043 0.262882 0.040772 H\n0.940266 0.683701 0.754118 H\n0.584783 0.014135 0.358320 H\n0.551429 0.889608 0.207619 H\n0.440266 0.316299 0.245882 H\n0.084783 0.985865 0.641680 H\n0.051429 0.110392 0.792381 H\n0.084783 0.514135 0.141680 H\n0.051429 0.389608 0.292381 H\n0.440266 0.183701 0.745882 H\n0.584783 0.485865 0.858320 H\n0.551429 0.610392 0.707619 H\n0.940266 0.816299 0.254118 H\n0.233317 0.254777 0.955235 N\n0.233317 0.245223 0.455235 N\n0.733317 0.745223 0.044765 N\n0.733317 0.754777 0.544765 N\n0.139597 0.583464 0.602763 N\n0.139597 0.916536 0.102763 N\n0.639597 0.416536 0.397237 N\n0.639597 0.083464 0.897237 N\n0.191731 0.758806 0.570720 O\n0.191731 0.741194 0.070720 O\n0.691731 0.241194 0.429280 O\n0.691731 0.258806 0.929280 O\n0.040386 0.584550 0.750463 O\n0.514590 0.906397 0.323504 O\n0.540386 0.415450 0.249537 O\n0.014590 0.093603 0.676496 O\n0.014590 0.406397 0.176496 O\n0.540386 0.084550 0.749537 O\n0.514590 0.593603 0.823504 O\n0.040386 0.915450 0.250463 O\n",
"nsites": 36,
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],
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"volume": 400.4600371503547,
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"formula_full": "H16 N8 O12",
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