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{
"id": "mp-27910",
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"structure_string": "Bi2 Te2 S1\n1.0\n10.718479 -2.146216 0.000000\n10.718479 2.146216 0.000000\n10.288731 0.000000 3.692431\nBi Te S\n2 2 1\ndirect\n0.387886 0.387886 0.387886 Bi\n0.612114 0.612114 0.612114 Bi\n0.777335 0.777335 0.777335 Te\n0.222665 0.222665 0.222665 Te\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Na3 La9 B8 O27\n1.0\n4.474984 -7.750900 0.000000\n4.474984 7.750900 0.000000\n0.000000 0.000000 8.744461\nNa La B O\n3 9 8 27\ndirect\n0.667971 0.000000 0.000000 Na\n0.000000 0.667971 0.000000 Na\n0.332029 0.332029 0.000000 Na\n0.348813 0.000000 0.765939 La\n0.651187 0.651187 0.234061 La\n0.000000 0.348813 0.234061 La\n0.000000 0.348813 0.765939 La\n0.651187 0.651187 0.765939 La\n0.348813 0.000000 0.234061 La\n0.717433 0.000000 0.500000 La\n0.000000 0.717433 0.500000 La\n0.282567 0.282567 0.500000 La\n0.666667 0.333333 0.676180 B\n0.333333 0.666667 0.323820 B\n0.333333 0.666667 0.676180 B\n0.666667 0.333333 0.323820 B\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.000000 0.000000 0.790119 B\n0.000000 0.000000 0.209881 B\n0.486713 0.821101 0.681847 O\n0.178899 0.665612 0.681847 O\n0.821101 0.486713 0.318153 O\n0.665612 0.178899 0.318153 O\n0.334388 0.513287 0.681847 O\n0.513287 0.334388 0.681847 O\n0.334388 0.513287 0.318153 O\n0.178899 0.665612 0.318153 O\n0.486713 0.821101 0.318153 O\n0.000000 0.257060 0.500000 O\n0.257060 0.000000 0.500000 O\n0.742940 0.742940 0.500000 O\n0.155407 0.155407 0.212175 O\n0.000000 0.844593 0.787825 O\n0.844593 0.000000 0.787825 O\n0.844593 0.000000 0.212175 O\n0.000000 0.844593 0.212175 O\n0.155407 0.155407 0.787825 O\n0.504702 0.182751 0.000000 O\n0.678050 0.495298 0.000000 O\n0.817249 0.321950 0.000000 O\n0.321950 0.817249 0.000000 O\n0.495298 0.678050 0.000000 O\n0.182751 0.504702 0.000000 O\n0.513287 0.334388 0.318153 O\n0.821101 0.486713 0.681847 O\n0.665612 0.178899 0.681847 O\n",
"nsites": 47,
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"B",
"O"
],
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"density": 5.030268125852036,
"density_atomic": 0.07748028266971893,
"volume": 606.6059438676864,
"volume_molar": 7.772481659199715,
"formula_full": "Na3 La9 B8 O27",
"formula_reduced": "Na3La9B8O27",
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"energy": -394.68273542,
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"updated_at": "2021-11-28T01:35:02.090000Z",
"spacegroup": 189
},
{
"id": "mp-1205121",
"created_at": "2022-09-04T14:40:34.783926Z",
"structure_string": "Cs16 Bi16\n1.0\n7.892027 0.000000 0.000000\n0.000000 14.708002 0.000000\n0.000000 6.162944 14.392739\nCs Bi\n16 16\ndirect\n0.627115 0.364255 0.121600 Cs\n0.127115 0.135745 0.878400 Cs\n0.372885 0.635745 0.878400 Cs\n0.872885 0.864255 0.121600 Cs\n0.800632 0.467149 0.395448 Cs\n0.300632 0.032851 0.604552 Cs\n0.199368 0.532851 0.604552 Cs\n0.699368 0.967149 0.395448 Cs\n0.574785 0.311515 0.658751 Cs\n0.074785 0.188485 0.341249 Cs\n0.425215 0.688485 0.341249 Cs\n0.925215 0.811516 0.658751 Cs\n0.865361 0.447484 0.847152 Cs\n0.365361 0.052516 0.152848 Cs\n0.134639 0.552516 0.152848 Cs\n0.634639 0.947484 0.847152 Cs\n0.146983 0.315961 0.063757 Bi\n0.646983 0.184039 0.936243 Bi\n0.853017 0.684039 0.936243 Bi\n0.353017 0.815961 0.063757 Bi\n0.887438 0.148872 0.099394 Bi\n0.387438 0.351128 0.900606 Bi\n0.112562 0.851128 0.900606 Bi\n0.612562 0.648872 0.099394 Bi\n0.561297 0.230675 0.403658 Bi\n0.061297 0.269325 0.596342 Bi\n0.438703 0.769325 0.596342 Bi\n0.938703 0.730675 0.403658 Bi\n0.797631 0.127248 0.569457 Bi\n0.297631 0.372752 0.430543 Bi\n0.202369 0.872752 0.430543 Bi\n0.702369 0.627248 0.569457 Bi\n",
"nsites": 32,
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"elements": [
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"density": 5.437064894020238,
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"volume": 1670.6508366958144,
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"formula_full": "Cs16 Bi16",
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"formula_anonymous": "AB",
"energy": -88.19646438,
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"spacegroup": 14
},
{
"id": "mp-1522191",
"created_at": "2022-09-04T14:40:34.808584Z",
"structure_string": "K1 Tb1 Pr1 Nb1 O6\n1.0\n0.000000 -4.220808 -4.220808\n4.220808 0.000000 -4.220808\n4.220808 -4.220808 -0.000000\nK Tb Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Nb\n0.762830 0.237170 0.237170 O\n0.237170 0.762830 0.762830 O\n0.762830 0.237170 0.762830 O\n0.237170 0.762830 0.237170 O\n0.762830 0.762830 0.237170 O\n0.237170 0.237170 0.762830 O\n",
"nsites": 10,
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"elements": [
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"Tb",
"Pr",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr-Tb",
"density": 5.828136812911709,
"density_atomic": 0.06649411547663078,
"volume": 150.38924765477148,
"volume_molar": 9.056652181675338,
"formula_full": "K1 Tb1 Pr1 Nb1 O6",
"formula_reduced": "KTbPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.93309398,
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"band_gap": 2.3999,
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"updated_at": "2021-11-28T01:35:04.930000Z",
"spacegroup": 216
},
{
"id": "mp-1185655",
"created_at": "2022-09-04T14:40:21.698584Z",
"structure_string": "Mg149 Zr1\n1.0\n13.786960 -7.959908 -0.000000\n0.000000 15.919819 0.000000\n0.000000 0.000000 15.598440\nMg Zr\n149 1\ndirect\n0.601405 0.000144 -0.000000 Mg\n0.398740 0.000145 -0.000000 Mg\n0.197298 0.198826 -0.000000 Mg\n0.001529 0.198826 -0.000000 Mg\n0.599790 0.199580 -0.000000 Mg\n0.799636 0.200364 -0.000000 Mg\n0.400728 0.200364 -0.000000 Mg\n0.999855 0.398595 -0.000000 Mg\n0.398740 0.398595 -0.000000 Mg\n0.599790 0.400209 -0.000000 Mg\n0.800420 0.400209 -0.000000 Mg\n0.200560 0.401119 -0.000000 Mg\n0.799636 0.599272 -0.000000 Mg\n0.199987 0.599994 -0.000000 Mg\n0.400006 0.599994 -0.000000 Mg\n0.601405 0.601261 -0.000000 Mg\n0.999855 0.601261 -0.000000 Mg\n0.598882 0.799440 -0.000000 Mg\n0.200560 0.799440 -0.000000 Mg\n0.400006 0.800013 -0.000000 Mg\n0.001529 0.802703 -0.000000 Mg\n0.801174 0.802703 -0.000000 Mg\n0.197298 0.998471 -0.000000 Mg\n0.801174 0.998471 -0.000000 Mg\n0.066059 0.132119 0.164656 Mg\n0.066059 0.933940 0.164656 Mg\n0.867881 0.933940 0.164656 Mg\n0.265325 0.132662 0.165239 Mg\n0.867338 0.132662 0.165239 Mg\n0.867338 0.734675 0.165239 Mg\n0.666667 0.333333 0.166207 Mg\n0.465877 0.133078 0.166624 Mg\n0.667202 0.133078 0.166624 Mg\n0.866922 0.332798 0.166624 Mg\n0.465877 0.332798 0.166624 Mg\n0.866922 0.534123 0.166624 Mg\n0.667202 0.534123 0.166624 Mg\n0.066676 0.533338 0.166742 Mg\n0.466662 0.533338 0.166742 Mg\n0.466662 0.933324 0.166742 Mg\n0.266775 0.334393 0.167035 Mg\n0.067618 0.334393 0.167035 Mg\n0.067618 0.733225 0.167035 Mg\n0.665607 0.733225 0.167035 Mg\n0.665607 0.932382 0.167035 Mg\n0.266775 0.932383 0.167035 Mg\n0.266943 0.533885 0.167081 Mg\n0.466115 0.733057 0.167081 Mg\n0.266943 0.733057 0.167081 Mg\n0.800059 0.999823 0.332245 Mg\n0.199764 0.999824 0.332245 Mg\n0.199764 0.199941 0.332245 Mg\n0.000177 0.199941 0.332245 Mg\n0.000177 0.800236 0.332245 Mg\n0.800059 0.800236 0.332245 Mg\n0.599969 0.199940 0.333014 Mg\n0.599969 0.400030 0.333014 Mg\n0.800061 0.400031 0.333014 Mg\n0.800067 0.199933 0.333189 Mg\n0.399866 0.199933 0.333189 Mg\n0.800067 0.600134 0.333189 Mg\n0.400032 0.000093 0.333322 Mg\n0.600060 0.000093 0.333322 Mg\n0.999907 0.399939 0.333322 Mg\n0.400032 0.399940 0.333322 Mg\n0.600060 0.599968 0.333322 Mg\n0.999907 0.599969 0.333322 Mg\n0.199901 0.599951 0.333744 Mg\n0.400049 0.599951 0.333744 Mg\n0.400049 0.800099 0.333744 Mg\n0.200258 0.400516 0.333956 Mg\n0.599485 0.799742 0.333956 Mg\n0.200258 0.799742 0.333956 Mg\n-0.000000 0.000000 0.334217 Mg\n0.266487 0.133244 0.500000 Mg\n0.866756 0.133244 0.500000 Mg\n0.066743 0.133487 0.500000 Mg\n0.466993 0.134200 0.500000 Mg\n0.667207 0.134200 0.500000 Mg\n0.466993 0.332793 0.500000 Mg\n0.865800 0.332793 0.500000 Mg\n0.066515 0.333086 0.500000 Mg\n0.266571 0.333086 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.865800 0.533007 0.500000 Mg\n0.667207 0.533007 0.500000 Mg\n0.065776 0.532888 0.500000 Mg\n0.467112 0.532888 0.500000 Mg\n0.266539 0.533079 0.500000 Mg\n0.666915 0.733429 0.500000 Mg\n0.066515 0.733429 0.500000 Mg\n0.466921 0.733460 0.500000 Mg\n0.266539 0.733461 0.500000 Mg\n0.866756 0.733513 0.500000 Mg\n0.866512 0.933256 0.500000 Mg\n0.066743 0.933257 0.500000 Mg\n0.266571 0.933485 0.500000 Mg\n0.666915 0.933486 0.500000 Mg\n0.467112 0.934224 0.500000 Mg\n-0.000000 0.000000 0.665783 Mg\n0.200258 0.400516 0.666044 Mg\n0.599485 0.799742 0.666044 Mg\n0.200258 0.799742 0.666044 Mg\n0.199901 0.599951 0.666256 Mg\n0.400049 0.599951 0.666256 Mg\n0.400049 0.800099 0.666256 Mg\n0.400032 0.000093 0.666678 Mg\n0.600060 0.000093 0.666678 Mg\n0.999907 0.399939 0.666678 Mg\n0.400032 0.399940 0.666678 Mg\n0.600060 0.599968 0.666678 Mg\n0.999907 0.599969 0.666678 Mg\n0.800067 0.199933 0.666811 Mg\n0.399866 0.199933 0.666811 Mg\n0.800067 0.600134 0.666811 Mg\n0.599969 0.199940 0.666986 Mg\n0.599969 0.400030 0.666986 Mg\n0.800061 0.400031 0.666986 Mg\n0.800059 0.999823 0.667755 Mg\n0.199764 0.999824 0.667755 Mg\n0.199764 0.199941 0.667755 Mg\n0.000177 0.199941 0.667755 Mg\n0.000177 0.800236 0.667755 Mg\n0.800059 0.800236 0.667755 Mg\n0.266943 0.533885 0.832919 Mg\n0.466115 0.733057 0.832919 Mg\n0.266943 0.733057 0.832919 Mg\n0.266775 0.334393 0.832964 Mg\n0.067618 0.334393 0.832964 Mg\n0.067618 0.733225 0.832964 Mg\n0.665607 0.733225 0.832964 Mg\n0.665607 0.932382 0.832964 Mg\n0.266775 0.932383 0.832964 Mg\n0.066676 0.533338 0.833258 Mg\n0.466662 0.533338 0.833258 Mg\n0.466662 0.933324 0.833258 Mg\n0.465877 0.133078 0.833376 Mg\n0.667202 0.133078 0.833376 Mg\n0.866922 0.332798 0.833376 Mg\n0.465877 0.332798 0.833376 Mg\n0.866922 0.534123 0.833376 Mg\n0.667202 0.534123 0.833376 Mg\n0.666667 0.333333 0.833793 Mg\n0.265325 0.132662 0.834761 Mg\n0.867338 0.132662 0.834761 Mg\n0.867338 0.734675 0.834761 Mg\n0.066059 0.132119 0.835344 Mg\n0.066059 0.933940 0.835344 Mg\n0.867881 0.933940 0.835344 Mg\n-0.000000 0.000000 -0.000000 Zr\n",
"nsites": 150,
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"elements": [
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],
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"density": 1.8007255272164067,
"density_atomic": 0.04381304635063054,
"volume": 3423.6377630436386,
"volume_molar": 13.74508568020021,
"formula_full": "Mg149 Zr1",
"formula_reduced": "Mg149Zr",
"formula_anonymous": "AB149",
"energy": -250.18809215,
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"updated_at": "2021-11-28T01:34:54.090000Z",
"spacegroup": 187
},
{
"id": "mp-755116",
"created_at": "2022-09-04T14:40:36.406832Z",
"structure_string": "In4 Pt4 O14\n1.0\n0.000000 5.065166 5.065166\n5.065166 0.000000 5.065166\n5.065166 5.065166 0.000000\nIn Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.125000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.250000 0.250000 0.250000 O\n0.716586 0.283414 0.283414 O\n0.716586 0.283414 0.716586 O\n0.283414 0.716586 0.283414 O\n0.716586 0.716586 0.283414 O\n0.283414 0.283414 0.716586 O\n0.966586 0.533414 0.533414 O\n0.283414 0.716586 0.716586 O\n0.966586 0.966586 0.533414 O\n0.533414 0.966586 0.533414 O\n0.533414 0.533414 0.966586 O\n0.966586 0.533414 0.966586 O\n0.533414 0.966586 0.966586 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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"volume": 259.9028516955359,
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"formula_full": "In4 Pt4 O14",
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"spacegroup": 227
},
{
"id": "mp-1212556",
"created_at": "2022-09-04T14:40:34.907720Z",
"structure_string": "K8 Co4 Br16\n1.0\n0.000000 -7.667523 0.000000\n-9.791350 0.000000 0.000000\n0.000000 0.000000 -13.299106\nK Co Br\n8 4 16\ndirect\n0.750000 0.515023 0.321298 K\n0.250000 0.484977 0.678702 K\n0.250000 0.984977 0.821298 K\n0.750000 0.015023 0.178702 K\n0.750000 0.845696 0.582505 K\n0.250000 0.154304 0.417495 K\n0.250000 0.654304 0.082505 K\n0.750000 0.345696 0.917495 K\n0.750000 0.769919 0.923599 Co\n0.250000 0.230081 0.076401 Co\n0.250000 0.730081 0.423599 Co\n0.750000 0.269919 0.576401 Co\n0.005568 0.684999 0.842515 Br\n0.994432 0.315001 0.157485 Br\n0.994432 0.815001 0.342515 Br\n0.505568 0.315001 0.157485 Br\n0.005568 0.184999 0.657485 Br\n0.494432 0.684999 0.842515 Br\n0.494432 0.184999 0.657485 Br\n0.505568 0.815001 0.342515 Br\n0.750000 0.014331 0.918910 Br\n0.250000 0.985669 0.081090 Br\n0.250000 0.485669 0.418910 Br\n0.750000 0.514331 0.581090 Br\n0.750000 0.186284 0.406844 Br\n0.250000 0.813716 0.593156 Br\n0.250000 0.313716 0.906844 Br\n0.750000 0.686284 0.093156 Br\n",
"nsites": 28,
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