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{
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{
"id": "mp-570277",
"created_at": "2022-09-04T14:42:42.906816Z",
"structure_string": "Tb16 Cr2 Te26 Cl2\n1.0\n2.099051 -13.302036 0.000000\n2.099051 13.302036 0.000000\n0.000000 0.000000 23.835219\nTb Cr Te Cl\n16 2 26 2\ndirect\n0.392556 0.607444 0.615443 Tb\n0.224588 0.775412 0.594987 Tb\n0.352205 0.647795 0.282443 Tb\n0.775412 0.224588 0.094987 Tb\n0.482238 0.517762 0.777718 Tb\n0.940580 0.059420 0.102691 Tb\n0.517762 0.482238 0.277718 Tb\n0.193324 0.806676 0.268265 Tb\n0.447732 0.552268 0.443661 Tb\n0.059420 0.940580 0.602691 Tb\n0.552268 0.447732 0.943661 Tb\n0.867988 0.132012 0.935068 Tb\n0.607444 0.392556 0.115443 Tb\n0.132012 0.867988 0.435068 Tb\n0.647795 0.352205 0.782443 Tb\n0.806676 0.193324 0.768265 Tb\n0.791182 0.208818 0.441014 Cr\n0.208818 0.791182 0.941014 Cr\n0.877106 0.122894 0.380523 Te\n0.933940 0.066060 0.240043 Te\n0.050181 0.949819 0.041240 Te\n0.195705 0.804295 0.135446 Te\n0.297569 0.702431 0.997903 Te\n0.673387 0.326613 0.004536 Te\n0.369819 0.630181 0.836605 Te\n0.702431 0.297569 0.497903 Te\n0.981371 0.018629 0.878710 Te\n0.356424 0.643576 0.141816 Te\n0.804295 0.195705 0.635446 Te\n0.643576 0.356424 0.641816 Te\n0.949819 0.050181 0.541240 Te\n0.066060 0.933940 0.740043 Te\n0.256286 0.743714 0.376718 Te\n0.743714 0.256286 0.876718 Te\n0.225355 0.774645 0.734427 Te\n0.326613 0.673387 0.504536 Te\n0.438177 0.561823 0.999961 Te\n0.086211 0.913789 0.215012 Te\n0.913789 0.086211 0.715012 Te\n0.561823 0.438177 0.499961 Te\n0.122894 0.877106 0.880523 Te\n0.774645 0.225355 0.234427 Te\n0.630181 0.369819 0.336605 Te\n0.018629 0.981371 0.378710 Te\n0.499504 0.500496 0.146481 Cl\n0.500496 0.499504 0.646481 Cl\n",
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"formula_full": "Tb16 Cr2 Te26 Cl2",
"formula_reduced": "Tb8CrTe13Cl",
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"spacegroup": 36
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{
"id": "mp-1036672",
"created_at": "2022-09-04T14:42:43.006649Z",
"structure_string": "Sr1 Mg30 Sn1 O32\n1.0\n8.676182 0.000000 0.000000\n0.000000 8.676182 0.000000\n0.000000 0.000000 8.668339\nSr Mg Sn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\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\n0.249342 0.249342 0.000000 Mg\n0.750658 0.249342 0.000000 Mg\n0.249342 0.750658 0.000000 Mg\n0.750658 0.750658 0.000000 Mg\n0.249974 0.249974 0.500000 Mg\n0.750026 0.249974 0.500000 Mg\n0.249974 0.750026 0.500000 Mg\n0.750026 0.750026 0.500000 Mg\n0.254091 0.000000 0.254605 Mg\n0.745909 0.000000 0.254605 Mg\n0.245199 0.500000 0.255244 Mg\n0.754801 0.500000 0.255244 Mg\n0.254091 0.000000 0.745395 Mg\n0.745909 0.000000 0.745395 Mg\n0.245199 0.500000 0.744756 Mg\n0.754801 0.500000 0.744756 Mg\n0.000000 0.254091 0.254605 Mg\n0.500000 0.245199 0.255244 Mg\n0.000000 0.745909 0.254605 Mg\n0.500000 0.754801 0.255244 Mg\n0.000000 0.254091 0.745395 Mg\n0.500000 0.245199 0.744756 Mg\n0.000000 0.745909 0.745395 Mg\n0.500000 0.754801 0.744756 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.270023 O\n0.500000 0.000000 0.256653 O\n0.000000 0.500000 0.256653 O\n0.500000 0.500000 0.270300 O\n0.000000 0.000000 0.729977 O\n0.500000 0.000000 0.743347 O\n0.000000 0.500000 0.743347 O\n0.500000 0.500000 0.729700 O\n0.249901 0.249901 0.249431 O\n0.750099 0.249901 0.249431 O\n0.249901 0.750099 0.249431 O\n0.750099 0.750099 0.249431 O\n0.249901 0.249901 0.750569 O\n0.750099 0.249901 0.750569 O\n0.249901 0.750099 0.750569 O\n0.750099 0.750099 0.750569 O\n0.267245 0.000000 0.000000 O\n0.732755 0.000000 0.000000 O\n0.231935 0.500000 0.000000 O\n0.768065 0.500000 0.000000 O\n0.252609 0.000000 0.500000 O\n0.747391 0.000000 0.500000 O\n0.247025 0.500000 0.500000 O\n0.752975 0.500000 0.500000 O\n0.000000 0.267245 0.000000 O\n0.500000 0.231935 0.000000 O\n0.000000 0.732755 0.000000 O\n0.500000 0.768065 0.000000 O\n0.000000 0.252609 0.500000 O\n0.500000 0.247025 0.500000 O\n0.000000 0.747391 0.500000 O\n0.500000 0.752975 0.500000 O\n",
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"elements": [
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],
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"density": 3.6835173005151067,
"density_atomic": 0.09808142781682479,
"volume": 652.5190489633299,
"volume_molar": 6.139939939747664,
"formula_full": "Sr1 Mg30 Sn1 O32",
"formula_reduced": "SrMg30SnO32",
"formula_anonymous": "ABC30D32",
"energy": -399.12253298,
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"updated_at": "2021-11-28T01:35:59.356000Z",
"spacegroup": 123
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{
"id": "mp-1078750",
"created_at": "2022-09-04T14:42:43.007844Z",
"structure_string": "Na2 Ca2 H6\n1.0\n3.630551 0.000000 0.000000\n-0.618857 6.786244 0.000000\n-1.158308 -3.236726 5.943368\nNa Ca H\n2 2 6\ndirect\n0.986900 0.726300 0.261200 Na\n0.013100 0.273700 0.738800 Na\n0.370900 0.248300 0.210000 Ca\n0.629100 0.751700 0.790000 Ca\n0.482800 0.349700 0.582400 H\n0.517200 0.650300 0.417600 H\n0.177600 0.984500 0.814900 H\n0.822400 0.015500 0.185100 H\n0.159600 0.653400 0.926600 H\n0.840400 0.346600 0.073400 H\n",
"nsites": 10,
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"density": 1.498962107056017,
"density_atomic": 0.06829129775858409,
"volume": 146.43154147327678,
"volume_molar": 8.818313544558505,
"formula_full": "Na2 Ca2 H6",
"formula_reduced": "NaCaH3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:05.582000Z",
"spacegroup": 2
},
{
"id": "mp-1106214",
"created_at": "2022-09-04T14:42:43.016587Z",
"structure_string": "Lu6 Ge6 Pd6\n1.0\n-2.184941 3.804635 10.331195\n2.184941 -3.804635 10.331195\n2.184941 3.804635 -10.331195\nLu Ge Pd\n6 6 6\ndirect\n0.534329 0.000000 0.534329 Lu\n0.202870 0.667024 0.535846 Lu\n0.868822 0.332976 0.535846 Lu\n0.951542 0.500000 0.451542 Lu\n0.291337 0.833462 0.457875 Lu\n0.624413 0.166538 0.457875 Lu\n0.085898 0.934257 0.151641 Ge\n0.217384 0.065743 0.151641 Ge\n0.603878 0.762979 0.840899 Ge\n0.077921 0.237021 0.840899 Ge\n0.746435 0.592067 0.154368 Ge\n0.562301 0.407933 0.154368 Ge\n0.720480 0.894925 0.825555 Pd\n0.930629 0.105075 0.825555 Pd\n0.900176 0.731858 0.168318 Pd\n0.436460 0.268142 0.168318 Pd\n0.394046 0.572564 0.821482 Pd\n0.248918 0.427436 0.821482 Pd\n",
"nsites": 18,
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"elements": [
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],
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"density": 10.267707057782653,
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"volume": 343.5288876997735,
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"formula_full": "Lu6 Ge6 Pd6",
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},
{
"id": "mp-1193279",
"created_at": "2022-09-04T14:42:43.111024Z",
"structure_string": "Na5 Cu3 As4 O16\n1.0\n-5.361363 -0.021934 -0.042598\n-2.301526 7.428253 -3.894917\n-0.067980 0.012726 -9.468024\nNa Cu As O\n5 3 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.205773 0.544971 0.240120 Na\n0.794227 0.455029 0.759880 Na\n0.842268 0.355700 0.136959 Na\n0.157732 0.644300 0.863041 Na\n0.000000 0.000000 0.000000 Cu\n0.659874 0.747308 0.290223 Cu\n0.340126 0.252692 0.709777 Cu\n0.438843 0.176518 0.072728 As\n0.561157 0.823482 0.927272 As\n0.237827 0.692484 0.520577 As\n0.762173 0.307516 0.479423 As\n0.246625 0.160099 0.930242 O\n0.753375 0.839901 0.069758 O\n0.474667 0.988005 0.253025 O\n0.525333 0.011995 0.746975 O\n0.733516 0.202132 0.000333 O\n0.266484 0.797868 0.999667 O\n0.284253 0.361806 0.093825 O\n0.715747 0.638194 0.906175 O\n0.573195 0.668468 0.502601 O\n0.426805 0.331532 0.497399 O\n0.231461 0.488631 0.690624 O\n0.768539 0.511369 0.309376 O\n0.077518 0.740714 0.346629 O\n0.922482 0.259286 0.653371 O\n0.145373 0.833640 0.602383 O\n0.854627 0.166360 0.397617 O\n",
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"volume": 377.255511123268,
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"formula_full": "Na5 Cu3 As4 O16",
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{
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"structure_string": "Ga1 Si1 Mo4 S8\n1.0\n0.000000 5.300217 5.300217\n5.300217 0.000000 5.300217\n5.300217 5.300217 0.000000\nGa Si Mo S\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Si\n0.405879 0.782362 0.405879 Mo\n0.782362 0.405879 0.405879 Mo\n0.405879 0.405879 0.405879 Mo\n0.405879 0.405879 0.782362 Mo\n0.136359 0.136359 0.136359 S\n0.136359 0.590923 0.136359 S\n0.590923 0.136359 0.136359 S\n0.136359 0.136359 0.590923 S\n0.624373 0.624373 0.126881 S\n0.624373 0.624373 0.624373 S\n0.126881 0.624373 0.624373 S\n0.624373 0.126881 0.624373 S\n",
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"formula_full": "Ga1 Si1 Mo4 S8",
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{
"id": "mp-1207905",
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"structure_string": "Y4 Ge4 Ru2\n1.0\n2.159609 5.416102 0.000000\n-2.159609 5.416102 0.000000\n0.000000 4.826322 8.984203\nY Ge Ru\n4 4 2\ndirect\n0.816280 0.816280 0.109365 Y\n0.183720 0.183720 0.890635 Y\n0.999147 0.999147 0.327869 Y\n0.000853 0.000853 0.672131 Y\n0.646604 0.646604 0.433191 Ge\n0.353396 0.353396 0.566809 Ge\n0.510368 0.510368 0.124823 Ge\n0.489632 0.489632 0.875177 Ge\n0.729107 0.729107 0.627407 Ru\n0.270893 0.270893 0.372593 Ru\n",
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"formula_full": "Y4 Ge4 Ru2",
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{
"id": "mp-1198260",
"created_at": "2022-09-04T14:42:42.933965Z",
"structure_string": "Ce6 Ge26 Ir8\n1.0\n9.088077 0.000000 0.000000\n0.000000 9.088077 0.000000\n0.000000 0.000000 9.088077\nCe Ge Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Ce\n0.500000 0.250000 0.000000 Ce\n0.750000 0.000000 0.500000 Ce\n0.000000 0.500000 0.250000 Ce\n0.500000 0.750000 0.000000 Ce\n0.250000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.809372 0.355240 0.500000 Ge\n0.644760 0.500000 0.809372 Ge\n0.500000 0.190628 0.644760 Ge\n0.190628 0.644760 0.500000 Ge\n0.355240 0.500000 0.190628 Ge\n0.500000 0.809372 0.355240 Ge\n0.809372 0.644760 0.500000 Ge\n0.644760 0.500000 0.190628 Ge\n0.190628 0.355240 0.500000 Ge\n0.355240 0.500000 0.809372 Ge\n0.500000 0.809372 0.644760 Ge\n0.500000 0.190628 0.355240 Ge\n0.309372 0.000000 0.855240 Ge\n0.144760 0.309372 0.000000 Ge\n0.000000 0.144760 0.690628 Ge\n0.690628 0.000000 0.144760 Ge\n0.855240 0.690628 0.000000 Ge\n0.000000 0.855240 0.309372 Ge\n0.309372 0.000000 0.144760 Ge\n0.144760 0.690628 0.000000 Ge\n0.690628 0.000000 0.855240 Ge\n0.855240 0.309372 0.000000 Ge\n0.000000 0.144760 0.309372 Ge\n0.000000 0.855240 0.690628 Ge\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formula_full": "Ce6 Ge26 Ir8",
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{
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{
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