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{
"id": "mp-773143",
"created_at": "2022-09-04T14:39:20.645468Z",
"structure_string": "Cr3 Sb1 P6 O24\n1.0\n7.701237 -4.293215 0.000000\n7.701237 4.293215 0.000000\n5.307895 0.000000 7.040383\nCr Sb P O\n3 1 6 24\ndirect\n0.856871 0.856871 0.856871 Cr\n0.643860 0.643860 0.643860 Cr\n0.357908 0.357908 0.357908 Cr\n0.142900 0.142900 0.142900 Sb\n0.250868 0.539259 0.963865 P\n0.963865 0.250868 0.539259 P\n0.539259 0.963865 0.250868 P\n0.468082 0.034047 0.747387 P\n0.034047 0.747387 0.468082 P\n0.747387 0.468082 0.034047 P\n0.720187 0.493596 0.862820 O\n0.493596 0.862820 0.720187 O\n0.077401 0.719949 0.936370 O\n0.862820 0.720187 0.493596 O\n0.424048 0.565922 0.782029 O\n0.228282 0.365501 0.981265 O\n0.936370 0.077401 0.719949 O\n0.782029 0.424048 0.565922 O\n0.565922 0.782029 0.424048 O\n0.634633 0.008127 0.781733 O\n0.280887 0.056744 0.922897 O\n0.008127 0.781733 0.634633 O\n0.981265 0.228282 0.365501 O\n0.719949 0.936370 0.077401 O\n0.365501 0.981265 0.228282 O\n0.439805 0.215217 0.575203 O\n0.215217 0.575203 0.439805 O\n0.056744 0.922897 0.280887 O\n0.781733 0.634633 0.008127 O\n0.575203 0.439805 0.215216 O\n0.137306 0.277969 0.507063 O\n0.922897 0.280887 0.056744 O\n0.507063 0.137306 0.277969 O\n0.277969 0.507063 0.137306 O\n",
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"updated_at": "2021-11-28T01:34:32.464000Z",
"spacegroup": 146
},
{
"id": "mp-1228313",
"created_at": "2022-09-04T14:39:20.655414Z",
"structure_string": "Ba8 Si42 Au4\n1.0\n7.420667 -7.425325 0.000000\n7.420667 7.425325 0.000000\n0.000000 0.000000 10.438278\nBa Si Au\n8 42 4\ndirect\n0.499280 0.000991 0.250000 Ba\n0.000991 0.499280 0.750000 Ba\n0.759035 0.011092 0.750000 Ba\n0.011092 0.759035 0.250000 Ba\n0.488662 0.488662 0.500000 Ba\n0.240442 0.011610 0.750000 Ba\n0.011610 0.240442 0.250000 Ba\n0.488662 0.488662 0.000000 Ba\n0.684637 0.814113 0.434406 Si\n0.317465 0.183847 0.065447 Si\n0.317465 0.183847 0.434553 Si\n0.684637 0.814113 0.065594 Si\n0.684826 0.183447 0.065397 Si\n0.317723 0.813727 0.434952 Si\n0.317723 0.813727 0.065048 Si\n0.684826 0.183447 0.434603 Si\n0.814113 0.684637 0.934406 Si\n0.183847 0.317465 0.565447 Si\n0.183847 0.317465 0.934553 Si\n0.814113 0.684637 0.565594 Si\n0.183447 0.684826 0.565397 Si\n0.813727 0.317723 0.934952 Si\n0.813727 0.317723 0.565048 Si\n0.183447 0.684826 0.934603 Si\n0.500720 0.880895 0.556483 Si\n0.803483 0.998668 0.367149 Si\n0.616870 0.693108 0.250000 Si\n0.501030 0.118361 0.944290 Si\n0.198645 0.998978 0.131582 Si\n0.382041 0.304626 0.250000 Si\n0.501030 0.118361 0.555710 Si\n0.198645 0.998978 0.368418 Si\n0.500720 0.880895 0.943517 Si\n0.803483 0.998668 0.132851 Si\n0.619448 0.305157 0.250000 Si\n0.383553 0.693864 0.250000 Si\n0.880895 0.500720 0.056483 Si\n0.998668 0.803483 0.867149 Si\n0.693108 0.616870 0.750000 Si\n0.118361 0.501030 0.444290 Si\n0.998978 0.198645 0.631582 Si\n0.304626 0.382041 0.750000 Si\n0.118361 0.501030 0.055710 Si\n0.998978 0.198645 0.868418 Si\n0.880895 0.500720 0.443517 Si\n0.998668 0.803483 0.632851 Si\n0.305157 0.619448 0.750000 Si\n0.693864 0.383553 0.750000 Si\n0.749677 0.499229 0.250000 Si\n0.499229 0.749677 0.750000 Si\n0.000481 0.000481 0.500000 Au\n0.250902 0.499660 0.250000 Au\n0.499660 0.250902 0.750000 Au\n0.000481 0.000481 0.000000 Au\n",
"nsites": 54,
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"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Ba-Si",
"density": 4.426030090928168,
"density_atomic": 0.04694361114603419,
"volume": 1150.3162769479854,
"volume_molar": 12.828456552407244,
"formula_full": "Ba8 Si42 Au4",
"formula_reduced": "Ba4Si21Au2",
"formula_anonymous": "A2B4C21",
"energy": -266.22572935999995,
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"updated_at": "2021-11-28T01:34:24.769000Z",
"spacegroup": 40
},
{
"id": "mp-759932",
"created_at": "2022-09-04T14:39:20.660909Z",
"structure_string": "Ti3 Cu2 P6 W1 O24\n1.0\n7.538299 -4.349642 0.000000\n7.538299 4.349642 0.000000\n5.028531 0.000000 7.103465\nTi Cu P W O\n3 2 6 1 24\ndirect\n0.641856 0.641856 0.641856 Ti\n0.858085 0.858085 0.858085 Ti\n0.357804 0.357804 0.357804 Ti\n0.995579 0.995579 0.995579 Cu\n0.499917 0.499917 0.499917 Cu\n0.251183 0.542373 0.959134 P\n0.959134 0.251183 0.542373 P\n0.542373 0.959134 0.251183 P\n0.463659 0.039353 0.746991 P\n0.039353 0.746991 0.463659 P\n0.746991 0.463659 0.039353 P\n0.141692 0.141692 0.141692 W\n0.125152 0.303138 0.499060 O\n0.499060 0.125152 0.303138 O\n0.303138 0.499060 0.125152 O\n0.083847 0.729726 0.941747 O\n0.198176 0.382907 0.991940 O\n0.416999 0.560030 0.770663 O\n0.941747 0.083847 0.729726 O\n0.770663 0.416999 0.560030 O\n0.625354 0.000278 0.802948 O\n0.560030 0.770663 0.416999 O\n0.274060 0.058015 0.912025 O\n0.000278 0.802948 0.625354 O\n0.991940 0.198176 0.382907 O\n0.729726 0.941747 0.083847 O\n0.442343 0.228789 0.582891 O\n0.382907 0.991940 0.198176 O\n0.228789 0.582891 0.442343 O\n0.058015 0.912025 0.274060 O\n0.582891 0.442343 0.228789 O\n0.802948 0.625354 0.000278 O\n0.912025 0.274060 0.058015 O\n0.697207 0.500037 0.875041 O\n0.500037 0.875041 0.697207 O\n0.875041 0.697207 0.500037 O\n",
"nsites": 36,
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"elements": [
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"Cu",
"P",
"W",
"O"
],
"chemical_system": "Cu-O-P-Ti-W",
"density": 3.6515318433711292,
"density_atomic": 0.07728147228994052,
"volume": 465.82963462364063,
"volume_molar": 7.792476749674815,
"formula_full": "Ti3 Cu2 P6 W1 O24",
"formula_reduced": "Ti3Cu2P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -291.70835715,
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"updated_at": "2021-11-28T01:34:29.921000Z",
"spacegroup": 146
},
{
"id": "mp-1674",
"created_at": "2022-09-04T14:39:20.675892Z",
"structure_string": "Pr1 Se1\n1.0\n0.000000 3.017326 3.017326\n3.017326 0.000000 3.017326\n3.017326 3.017326 0.000000\nPr Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
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"density": 6.645286832055008,
"density_atomic": 0.03640267470638759,
"volume": 54.94101782716145,
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"formula_full": "Pr1 Se1",
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"energy": -12.42156292,
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"updated_at": "2021-11-28T01:34:42.990000Z",
"spacegroup": 225
},
{
"id": "mp-1097055",
"created_at": "2022-09-04T14:39:20.738648Z",
"structure_string": "K10 La4\n1.0\n3.587552 10.067947 0.000000\n-3.587552 10.067947 0.000000\n0.000000 3.957558 12.083278\nK La\n10 4\ndirect\n0.010112 0.548815 0.320511 K\n0.451185 0.989888 0.179489 K\n0.989888 0.451185 0.679489 K\n0.548815 0.010112 0.820511 K\n0.159489 0.840511 0.250000 K\n0.840511 0.159489 0.750000 K\n0.618421 0.252099 0.117118 K\n0.747901 0.381579 0.382882 K\n0.381579 0.747901 0.882882 K\n0.252099 0.618421 0.617118 K\n0.911972 0.436608 0.030923 La\n0.563392 0.088028 0.469077 La\n0.088028 0.563392 0.969077 La\n0.436608 0.911972 0.530923 La\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "K-La",
"density": 1.8007936396347015,
"density_atomic": 0.01603888403139944,
"volume": 872.8786848631175,
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"formula_full": "K10 La4",
"formula_reduced": "K5La2",
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"energy": -24.64997405,
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"spacegroup": 15
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{
"id": "mp-1197436",
"created_at": "2022-09-04T14:39:20.677188Z",
"structure_string": "Mg8 P8 O56\n1.0\n10.031670 0.000000 0.000000\n0.000000 10.552129 0.000000\n0.000000 0.000000 10.731127\nMg P O\n8 8 56\ndirect\n0.818192 0.221720 0.399580 Mg\n0.318192 0.278280 0.600420 Mg\n0.181808 0.721720 0.100420 Mg\n0.681808 0.778280 0.899580 Mg\n0.181808 0.778280 0.600420 Mg\n0.681808 0.721720 0.399580 Mg\n0.818192 0.278280 0.899580 Mg\n0.318192 0.221720 0.100420 Mg\n0.490759 0.130820 0.362308 P\n0.990759 0.369180 0.637692 P\n0.509241 0.630820 0.137692 P\n0.009241 0.869180 0.862308 P\n0.509241 0.869180 0.637692 P\n0.009241 0.630820 0.362308 P\n0.490759 0.369180 0.862308 P\n0.990759 0.130820 0.137692 P\n0.434951 0.182545 0.238898 O\n0.934951 0.317455 0.761102 O\n0.565049 0.682545 0.261102 O\n0.065049 0.817455 0.738898 O\n0.565049 0.817455 0.761102 O\n0.065049 0.682545 0.238898 O\n0.434951 0.317455 0.738898 O\n0.934951 0.182545 0.261102 O\n0.411887 0.182567 0.473344 O\n0.911887 0.317433 0.526656 O\n0.588113 0.682567 0.026656 O\n0.088113 0.817433 0.973344 O\n0.588113 0.817433 0.526656 O\n0.088113 0.682567 0.473344 O\n0.411887 0.317433 0.973344 O\n0.911887 0.182567 0.026656 O\n0.639502 0.159093 0.377215 O\n0.139502 0.340907 0.622785 O\n0.360498 0.659093 0.122785 O\n0.860498 0.840907 0.877215 O\n0.360498 0.840907 0.622785 O\n0.860498 0.659093 0.377215 O\n0.639502 0.340907 0.877215 O\n0.139502 0.159093 0.122785 O\n0.467188 0.985987 0.342006 O\n0.967188 0.514013 0.657994 O\n0.532812 0.485987 0.157994 O\n0.032812 0.014013 0.842006 O\n0.532812 0.014013 0.657994 O\n0.032812 0.485987 0.342006 O\n0.467188 0.514013 0.842006 O\n0.967188 0.985987 0.157994 O\n0.681713 0.445768 0.501727 O\n0.181713 0.054232 0.498273 O\n0.318287 0.945768 0.998273 O\n0.818287 0.554232 0.001727 O\n0.318287 0.554232 0.498273 O\n0.818287 0.945768 0.501727 O\n0.681713 0.054232 0.001727 O\n0.181713 0.445768 0.998273 O\n0.706646 0.425123 0.384830 O\n0.206646 0.074877 0.615170 O\n0.293354 0.925123 0.115170 O\n0.793354 0.574877 0.884830 O\n0.293354 0.574877 0.615170 O\n0.793354 0.925123 0.384830 O\n0.706646 0.074877 0.884830 O\n0.206646 0.425123 0.115170 O\n0.848071 0.061543 0.532271 O\n0.348071 0.438457 0.467729 O\n0.151929 0.561543 0.967729 O\n0.651929 0.938457 0.032271 O\n0.151929 0.938457 0.467729 O\n0.651929 0.561543 0.532271 O\n0.848071 0.438457 0.032271 O\n0.348071 0.061543 0.967729 O\n",
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"volume": 1135.948555801232,
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"formula_full": "Mg8 P8 O56",
"formula_reduced": "MgPO7",
"formula_anonymous": "ABC7",
"energy": -419.82460673,
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"updated_at": "2021-11-28T01:34:30.171000Z",
"spacegroup": 61
},
{
"id": "mp-1210588",
"created_at": "2022-09-04T14:39:20.686327Z",
"structure_string": "Mg2 Te2 O8\n1.0\n-4.749283 0.000000 0.279281\n0.012119 0.000000 -5.106989\n0.000000 -5.666643 0.000000\nMg Te O\n2 2 8\ndirect\n0.000000 0.750000 0.844686 Mg\n0.000000 0.250000 0.155314 Mg\n0.500000 0.750000 0.333595 Te\n0.500000 0.250000 0.666405 Te\n0.760397 0.405198 0.878553 O\n0.239603 0.594802 0.121447 O\n0.239603 0.094802 0.878553 O\n0.760397 0.905198 0.121447 O\n0.718979 0.934727 0.604366 O\n0.281021 0.065273 0.395634 O\n0.281021 0.565273 0.604366 O\n0.718979 0.434727 0.395634 O\n",
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],
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"density": 5.217695724115265,
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"formula_full": "Mg2 Te2 O8",
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{
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{
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"structure_string": "Mg3 Ta1\n1.0\n4.299131 0.000000 0.000000\n0.000000 4.299131 0.000000\n0.000000 0.000000 4.299131\nMg Ta\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ta\n",
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{
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"structure_string": "Hf16 Pd8\n1.0\n0.000000 6.217398 6.217398\n6.217398 0.000000 6.217398\n6.217398 6.217398 0.000000\nHf Pd\n16 8\ndirect\n0.125000 0.625000 0.625000 Hf\n0.625000 0.125000 0.625000 Hf\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.813971 0.813971 0.186029 Hf\n0.186029 0.186029 0.813971 Hf\n0.813971 0.186029 0.813971 Hf\n0.186029 0.813971 0.186029 Hf\n0.186029 0.813971 0.813971 Hf\n0.813971 0.186029 0.186029 Hf\n0.436029 0.436029 0.063971 Hf\n0.063971 0.063971 0.436029 Hf\n0.436029 0.063971 0.436029 Hf\n0.063971 0.436029 0.063971 Hf\n0.063971 0.436029 0.436029 Hf\n0.436029 0.063971 0.063971 Hf\n0.778000 0.407333 0.407333 Pd\n0.407333 0.778000 0.407333 Pd\n0.407333 0.407333 0.778000 Pd\n0.407333 0.407333 0.407333 Pd\n0.472000 0.842667 0.842667 Pd\n0.842667 0.472000 0.842667 Pd\n0.842667 0.842667 0.472000 Pd\n0.842667 0.842667 0.842667 Pd\n",
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{
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"structure_string": "Sr4 Ce2 Mn6 O18\n1.0\n2.764960 4.795856 0.000000\n-2.764960 4.795856 0.000000\n0.000000 0.215575 13.547983\nSr Ce Mn O\n4 2 6 18\ndirect\n0.836556 0.836556 0.081000 Sr\n0.168442 0.168442 0.414856 Sr\n0.163444 0.163444 0.919000 Sr\n0.831558 0.831558 0.585144 Sr\n0.483342 0.483342 0.748013 Ce\n0.516658 0.516658 0.251987 Ce\n0.833200 0.833200 0.834849 Mn\n0.166800 0.166800 0.165151 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.833649 0.833649 0.332658 Mn\n0.166351 0.166351 0.667342 Mn\n0.640334 0.145348 0.924018 O\n0.952297 0.475491 0.260546 O\n0.322484 0.799238 0.606268 O\n0.854652 0.359666 0.075982 O\n0.200762 0.677516 0.393732 O\n0.524509 0.047703 0.739454 O\n0.145348 0.640334 0.924018 O\n0.475491 0.952297 0.260546 O\n0.799238 0.322484 0.606268 O\n0.359666 0.854652 0.075982 O\n0.677516 0.200762 0.393732 O\n0.047703 0.524509 0.739454 O\n0.635178 0.635178 0.879184 O\n0.978636 0.978636 0.228725 O\n0.314260 0.314260 0.565439 O\n0.364822 0.364822 0.120816 O\n0.685740 0.685740 0.434561 O\n0.021364 0.021364 0.771275 O\n",
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"formula_full": "Sr4 Ce2 Mn6 O18",
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{
"id": "mp-1398614",
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"structure_string": "Ca1 Fe4 O8\n1.0\n1.547424 6.925159 0.000000\n-1.547424 6.925159 0.000000\n0.000000 6.284045 6.998234\nCa Fe O\n1 4 8\ndirect\n0.591625 0.591625 0.888244 Ca\n0.365770 0.365770 0.442475 Fe\n0.863824 0.863824 0.783001 Fe\n0.168076 0.168076 0.153782 Fe\n0.658814 0.658814 0.490127 Fe\n0.147259 0.147259 0.374664 O\n0.550095 0.550095 0.230241 O\n0.473151 0.473151 0.723528 O\n0.862219 0.862219 0.579367 O\n0.850937 0.850937 0.315682 O\n0.210709 0.210709 0.906236 O\n0.169427 0.169427 0.638190 O\n0.793562 0.793562 0.043817 O\n",
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],
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}
]
}