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{
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"results": [
{
"id": "mp-554678",
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"structure_string": "Ca2 Ge4 O10\n1.0\n5.504241 0.000000 0.000000\n-1.601230 5.369060 0.000000\n-1.482143 -2.340111 6.396445\nCa Ge O\n2 4 10\ndirect\n0.658960 0.313588 0.268118 Ca\n0.341040 0.686412 0.731882 Ca\n0.309482 0.674306 0.244049 Ge\n0.000000 0.000000 0.500000 Ge\n0.690518 0.325694 0.755951 Ge\n0.000000 0.000000 0.000000 Ge\n0.928298 0.065240 0.255012 O\n0.376767 0.229543 0.565443 O\n0.071702 0.934760 0.744988 O\n0.623233 0.770457 0.434557 O\n0.298956 0.881547 0.091416 O\n0.701044 0.118453 0.908584 O\n0.256616 0.351400 0.081070 O\n0.919593 0.308524 0.615953 O\n0.080407 0.691476 0.384047 O\n0.743384 0.648600 0.918930 O\n",
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{
"id": "mp-573145",
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"structure_string": "Cs4 Ga12 S20\n1.0\n12.958810 0.000000 0.000000\n0.000000 7.066105 0.000000\n0.000000 0.248259 10.956192\nCs Ga S\n4 12 20\ndirect\n0.416826 0.865042 0.358836 Cs\n0.083174 0.365042 0.358836 Cs\n0.916826 0.634958 0.641164 Cs\n0.583174 0.134958 0.641164 Cs\n0.800079 0.983083 0.328065 Ga\n0.199921 0.016917 0.671935 Ga\n0.300079 0.516917 0.671935 Ga\n0.462652 0.396554 0.128491 Ga\n0.699921 0.483083 0.328065 Ga\n0.725403 0.264298 0.015258 Ga\n0.962652 0.103446 0.871509 Ga\n0.037348 0.896554 0.128491 Ga\n0.774597 0.764298 0.015258 Ga\n0.274597 0.735702 0.984742 Ga\n0.537348 0.603446 0.871509 Ga\n0.225403 0.235702 0.984742 Ga\n0.290111 0.004103 0.860891 S\n0.553054 0.292488 0.955847 S\n0.709889 0.995897 0.139109 S\n0.201891 0.738155 0.568528 S\n0.701891 0.761845 0.431472 S\n0.298109 0.238155 0.568528 S\n0.790111 0.495897 0.139109 S\n0.209889 0.504103 0.860891 S\n0.966073 0.874928 0.315068 S\n0.533927 0.374928 0.315068 S\n0.033927 0.125072 0.684932 S\n0.446946 0.707512 0.044153 S\n0.946946 0.792488 0.955847 S\n0.053054 0.207512 0.044153 S\n0.798109 0.261845 0.431472 S\n0.811216 0.253128 0.838291 S\n0.688784 0.753128 0.838291 S\n0.311216 0.246872 0.161709 S\n0.188784 0.746872 0.161709 S\n0.466073 0.625072 0.684932 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.326238625032857,
"density_atomic": 0.03588373637594156,
"volume": 1003.2400088675378,
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"formula_full": "Cs4 Ga12 S20",
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"spacegroup": 14
},
{
"id": "mp-558765",
"created_at": "2022-09-04T14:47:23.982745Z",
"structure_string": "Li4 Ni2 W4 O16\n1.0\n-2.538756 4.758794 -1.807828\n-5.006436 0.083148 6.015680\n2.497416 4.796502 3.976798\nLi Ni W O\n4 2 4 16\ndirect\n0.315745 0.645435 0.606940 Li\n0.815741 0.145439 0.106943 Li\n0.684259 0.354561 0.393056 Li\n0.184255 0.854565 0.893059 Li\n0.250000 0.249999 0.750003 Ni\n0.749998 0.750000 0.250003 Ni\n0.728688 0.539461 0.796803 W\n0.771312 0.960539 0.703196 W\n0.228675 0.039464 0.296789 W\n0.271324 0.460536 0.203211 W\n0.595488 0.158216 0.650457 O\n0.095479 0.658217 0.150463 O\n0.404520 0.841784 0.349536 O\n0.904513 0.341784 0.849542 O\n0.719255 0.556191 0.519752 O\n0.219237 0.056159 0.019732 O\n0.280764 0.443841 0.480268 O\n0.780746 0.943810 0.980247 O\n0.888013 0.940355 0.390313 O\n0.388008 0.440342 0.890358 O\n0.111992 0.059658 0.609641 O\n0.611986 0.559645 0.109687 O\n0.526074 0.789812 0.752721 O\n0.026074 0.289814 0.252719 O\n0.473927 0.210186 0.247280 O\n0.973929 0.710188 0.747278 O\n",
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"formula_full": "Li4 Ni2 W4 O16",
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{
"id": "mp-1045813",
"created_at": "2022-09-04T14:47:24.074506Z",
"structure_string": "Ca2 Ni2 P8 O24\n1.0\n4.374755 6.085693 0.000000\n-4.374755 6.085693 0.000000\n0.000000 4.664162 8.986285\nCa Ni P O\n2 2 8 24\ndirect\n0.952875 0.047125 0.250000 Ca\n0.047125 0.952875 0.750000 Ca\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.696841 0.680392 0.305533 P\n0.319608 0.303159 0.194467 P\n0.303159 0.319608 0.694467 P\n0.680392 0.696841 0.805533 P\n0.726860 0.279621 0.525533 P\n0.720379 0.273140 0.974467 P\n0.273140 0.720379 0.474467 P\n0.279621 0.726860 0.025533 P\n0.469500 0.674466 0.343220 O\n0.325534 0.530500 0.156780 O\n0.530500 0.325534 0.656780 O\n0.674466 0.469500 0.843220 O\n0.770395 0.495262 0.433188 O\n0.504738 0.229605 0.066812 O\n0.229605 0.504738 0.566812 O\n0.495262 0.770395 0.933188 O\n0.806738 0.651885 0.156127 O\n0.348115 0.193262 0.343873 O\n0.193262 0.348115 0.843873 O\n0.651885 0.806738 0.656127 O\n0.702860 0.863260 0.334405 O\n0.136740 0.297140 0.165595 O\n0.297140 0.136740 0.665595 O\n0.863260 0.702860 0.834405 O\n0.683778 0.193169 0.429097 O\n0.806831 0.316222 0.070903 O\n0.316222 0.806831 0.570903 O\n0.193169 0.683778 0.929097 O\n0.891969 0.168209 0.589601 O\n0.831791 0.108031 0.910399 O\n0.108031 0.831791 0.410399 O\n0.168209 0.891969 0.089601 O\n",
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"elements": [
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],
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"formula_full": "Ca2 Ni2 P8 O24",
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"updated_at": "2021-11-28T01:37:59.236000Z",
"spacegroup": 15
},
{
"id": "mp-1079112",
"created_at": "2022-09-04T14:47:28.086420Z",
"structure_string": "Y4 In2 Pd4\n1.0\n7.787612 0.000000 0.000000\n0.000000 7.787612 0.000000\n0.000000 0.000000 3.714243\nY In Pd\n4 2 4\ndirect\n0.672809 0.172809 0.500000 Y\n0.327191 0.827191 0.500000 Y\n0.172809 0.327191 0.500000 Y\n0.827191 0.672809 0.500000 Y\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.126498 0.626498 0.000000 Pd\n0.873502 0.373502 0.000000 Pd\n0.626498 0.873502 0.000000 Pd\n0.373502 0.126498 0.000000 Pd\n",
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"In",
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],
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"density": 7.45238521452486,
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"volume": 225.25732625754944,
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"formula_full": "Y4 In2 Pd4",
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"formula_anonymous": "AB2C2",
"energy": -60.75441971,
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"updated_at": "2021-11-28T01:38:12.146000Z",
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},
{
"id": "mp-1219930",
"created_at": "2022-09-04T14:47:23.963459Z",
"structure_string": "Pr8 B6 O20 F2\n1.0\n6.344923 -0.044330 -2.005322\n-3.356710 7.839325 -2.481035\n0.133333 0.122573 8.839591\nPr B O F\n8 6 20 2\ndirect\n0.667904 0.833088 0.191160 Pr\n0.332096 0.166912 0.808840 Pr\n0.645996 0.457730 0.342620 Pr\n0.354004 0.542270 0.657380 Pr\n0.785499 0.197023 0.640900 Pr\n0.214501 0.802977 0.359100 Pr\n0.002034 0.235970 0.146800 Pr\n0.997966 0.764030 0.853200 Pr\n0.251575 0.496163 0.015083 B\n0.748425 0.503837 0.984917 B\n0.427197 0.071731 0.166225 B\n0.572803 0.928269 0.833775 B\n0.219135 0.172828 0.455069 B\n0.780865 0.827172 0.544931 B\n0.707888 0.864004 0.926442 O\n0.292112 0.135996 0.073558 O\n0.036240 0.042978 0.293933 O\n0.963760 0.957022 0.706067 O\n0.330651 0.902973 0.144121 O\n0.669349 0.097027 0.855879 O\n0.372203 0.096525 0.533865 O\n0.627797 0.903475 0.466135 O\n0.344034 0.319611 0.418187 O\n0.655966 0.680389 0.581813 O\n0.346325 0.554114 0.193110 O\n0.653675 0.445886 0.806890 O\n0.094043 0.329808 0.923229 O\n0.905957 0.670192 0.076771 O\n0.660001 0.164225 0.265313 O\n0.339999 0.835775 0.734687 O\n0.866990 0.753468 0.412292 O\n0.133010 0.246532 0.587708 O\n0.321085 0.600110 0.933751 O\n0.678915 0.399890 0.066249 O\n0.932135 0.493611 0.625427 F\n0.067865 0.506389 0.374573 F\n",
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"formula_full": "Pr8 B6 O20 F2",
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{
"id": "mp-1100412",
"created_at": "2022-09-04T14:47:23.967910Z",
"structure_string": "Ti1 Te1 Ru1\n1.0\n0.000000 3.069491 3.069491\n3.069491 0.000000 3.069491\n3.069491 3.069491 0.000000\nTi Te Ru\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Te\n0.250000 0.250000 0.250000 Ru\n",
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"formula_full": "Ti1 Te1 Ru1",
"formula_reduced": "TiTeRu",
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{
"id": "mp-1028261",
"created_at": "2022-09-04T14:47:23.968485Z",
"structure_string": "Ce1 Mg14 Mn1\n1.0\n6.470890 0.210439 0.000000\n-3.053199 5.288295 0.000000\n0.000000 0.000000 10.266265\nCe Mg Mn\n1 14 1\ndirect\n0.141567 0.820783 0.125000 Ce\n0.156936 0.328468 0.625000 Mg\n0.162784 0.831392 0.625000 Mg\n0.642294 0.327004 0.125000 Mg\n0.660411 0.326592 0.625000 Mg\n0.642294 0.815289 0.125000 Mg\n0.660411 0.833818 0.625000 Mg\n0.343756 0.175127 0.378014 Mg\n0.343756 0.175127 0.871986 Mg\n0.343756 0.668629 0.378014 Mg\n0.343756 0.668629 0.871986 Mg\n0.855849 0.177925 0.356077 Mg\n0.855849 0.177925 0.893923 Mg\n0.833239 0.666620 0.387135 Mg\n0.833239 0.666620 0.862865 Mg\n0.180104 0.340051 0.125000 Mn\n",
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"formula_full": "Ce1 Mg14 Mn1",
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{
"id": "mp-30249",
"created_at": "2022-09-04T14:47:23.978317Z",
"structure_string": "Li16 Ge4 S16\n1.0\n6.194939 0.000000 0.000000\n0.000000 7.813911 0.000000\n0.000000 0.000000 14.161108\nLi Ge S\n16 4 16\ndirect\n0.629640 0.250000 0.413234 Li\n0.129640 0.750000 0.086766 Li\n0.370360 0.750000 0.586766 Li\n0.870360 0.250000 0.913234 Li\n0.692589 0.000289 0.177043 Li\n0.192589 0.999711 0.322957 Li\n0.307411 0.500289 0.822957 Li\n0.807411 0.499711 0.677043 Li\n0.307411 0.999711 0.822957 Li\n0.807411 0.000289 0.677043 Li\n0.692589 0.499711 0.177043 Li\n0.192589 0.500289 0.322957 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.849790 0.750000 0.910869 Ge\n0.150210 0.250000 0.089131 Ge\n0.650210 0.750000 0.410869 Ge\n0.349790 0.250000 0.589131 Ge\n0.269376 0.250000 0.937766 S\n0.230624 0.250000 0.437766 S\n0.769376 0.750000 0.562234 S\n0.730624 0.750000 0.062234 S\n0.783525 0.986254 0.343767 S\n0.283525 0.013746 0.156233 S\n0.216475 0.486254 0.656233 S\n0.716475 0.513746 0.843767 S\n0.216475 0.013746 0.656233 S\n0.716475 0.986254 0.843767 S\n0.783525 0.513746 0.343767 S\n0.283525 0.486254 0.156233 S\n0.790257 0.250000 0.085803 S\n0.290257 0.750000 0.414197 S\n0.209743 0.750000 0.914197 S\n0.709743 0.250000 0.585803 S\n",
"nsites": 36,
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"volume": 685.4925348952466,
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"formula_full": "Li16 Ge4 S16",
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{
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"created_at": "2022-09-04T14:47:23.979903Z",
"structure_string": "K2 Os1 Cl6\n1.0\n0.000000 4.989060 4.989060\n4.989060 0.000000 4.989060\n4.989060 4.989060 0.000000\nK Os Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Os\n0.764331 0.764331 0.235669 Cl\n0.235669 0.764331 0.235669 Cl\n0.235669 0.764331 0.764331 Cl\n0.235669 0.235669 0.764331 Cl\n0.764331 0.235669 0.235669 Cl\n0.764331 0.235669 0.764331 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-K-Os",
"density": 3.2169072313728195,
"density_atomic": 0.03623734184961321,
"volume": 248.3625878893229,
"volume_molar": 16.618605153193045,
"formula_full": "K2 Os1 Cl6",
"formula_reduced": "K2OsCl6",
"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:38:06.266000Z",
"spacegroup": 225
},
{
"id": "mp-1034502",
"created_at": "2022-09-04T14:47:23.982354Z",
"structure_string": "Sr1 Mg14 C1 O16\n1.0\n8.640397 0.000000 0.000000\n0.000000 8.640397 -0.000000\n0.000000 0.000000 4.377955\nSr Mg C O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.260005 0.500000 Mg\n-0.000000 0.739995 0.500000 Mg\n0.500000 0.254479 0.500000 Mg\n0.500000 0.745521 0.500000 Mg\n0.260005 -0.000000 0.500000 Mg\n0.254479 0.500000 0.500000 Mg\n0.739995 -0.000000 0.500000 Mg\n0.745521 0.500000 0.500000 Mg\n0.258219 0.258219 0.000000 Mg\n0.258219 0.741781 0.000000 Mg\n0.741781 0.258219 -0.000000 Mg\n0.741781 0.741781 0.000000 Mg\n0.500000 0.500000 0.000000 C\n0.271923 -0.000000 0.000000 O\n0.253278 0.500000 -0.000000 O\n0.728077 -0.000000 0.000000 O\n0.746722 0.500000 0.000000 O\n0.251172 0.251172 0.500000 O\n0.251172 0.748828 0.500000 O\n0.748828 0.251172 0.500000 O\n0.748828 0.748828 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.271923 0.000000 O\n-0.000000 0.728077 0.000000 O\n0.500000 0.253278 0.000000 O\n0.500000 0.746722 0.000000 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Mg-O-Sr",
"density": 3.5355069190872093,
"density_atomic": 0.09790644694633367,
"volume": 326.8426237297779,
"volume_molar": 6.1509133952138715,
"formula_full": "Sr1 Mg14 C1 O16",
"formula_reduced": "SrMg14CO16",
"formula_anonymous": "ABC14D16",
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"updated_at": "2021-11-28T01:38:04.729000Z",
"spacegroup": 123
},
{
"id": "mp-1074093",
"created_at": "2022-09-04T14:47:23.987966Z",
"structure_string": "Mg18 Si10\n1.0\n7.244942 0.000000 0.000000\n3.493787 6.427409 0.000000\n1.897274 3.050760 11.816630\nMg Si\n18 10\ndirect\n0.212981 0.838958 0.354793 Mg\n0.876920 0.126658 0.536732 Mg\n0.013215 0.501047 0.356454 Mg\n0.391189 0.379036 0.532960 Mg\n0.664669 0.068070 0.357531 Mg\n0.616495 0.661862 0.506856 Mg\n0.394067 0.204450 0.823584 Mg\n0.231042 0.978503 0.036495 Mg\n0.941753 0.462745 0.871978 Mg\n0.025013 0.701808 0.017640 Mg\n0.450598 0.593251 0.903202 Mg\n0.744570 0.148187 0.982467 Mg\n0.038952 0.325614 0.650702 Mg\n0.613274 0.839815 0.186521 Mg\n0.211252 0.714748 0.683443 Mg\n0.902791 0.326764 0.157262 Mg\n0.580063 0.863014 0.687654 Mg\n0.390248 0.509930 0.180524 Mg\n0.136189 0.982479 0.830703 Si\n0.292169 0.071681 0.497182 Si\n0.960479 0.726241 0.521765 Si\n0.962158 0.889989 0.190495 Si\n0.821068 0.971374 0.792110 Si\n0.293835 0.176865 0.261270 Si\n0.309095 0.301654 0.035659 Si\n0.648021 0.772288 0.971812 Si\n0.637006 0.465320 0.348422 Si\n0.640503 0.397877 0.724106 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.1677923726094757,
"density_atomic": 0.05088544121598424,
"volume": 550.2556198963365,
"volume_molar": 11.834702846417125,
"formula_full": "Mg18 Si10",
"formula_reduced": "Mg9Si5",
"formula_anonymous": "A5B9",
"energy": -82.19704580000001,
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"updated_at": "2021-11-28T01:38:02.222000Z",
"spacegroup": 1
}
]
}