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{
"id": "mp-1233283",
"created_at": "2022-09-04T14:39:30.188428Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.426924 -0.083896 -0.028865\n-0.078428 5.349876 0.006045\n-2.745224 0.066629 15.388969\nMg V O F\n1 6 5 19\ndirect\n0.007758 0.254512 0.515502 Mg\n0.053005 0.962324 0.006653 V\n0.137461 0.490673 0.317625 V\n0.341685 0.986374 0.679785 V\n0.539380 0.453435 0.994806 V\n0.661317 0.005196 0.318994 V\n0.828112 0.437157 0.675877 V\n0.030932 0.206524 0.661023 O\n0.546440 0.282154 0.660512 O\n0.703826 0.229355 0.969108 O\n0.300148 0.797990 0.031153 O\n0.888728 0.274971 0.307290 O\n0.215482 0.274027 0.975244 F\n0.133548 0.699046 0.687435 F\n0.025202 0.101417 0.106807 F\n0.205299 0.431126 0.445784 F\n0.390007 0.051246 0.791043 F\n0.137190 0.600676 0.209033 F\n0.241498 0.981254 0.556654 F\n0.440394 0.607247 0.894017 F\n0.389632 0.233314 0.307854 F\n0.442720 0.735334 0.350933 F\n0.620281 0.785190 0.674231 F\n0.545539 0.409515 0.107417 F\n0.737800 0.073076 0.442478 F\n0.883246 0.465659 0.789802 F\n0.596776 0.919373 0.209646 F\n0.815957 0.528191 0.556103 F\n0.954507 0.912248 0.893445 F\n0.805488 0.706939 0.025718 F\n0.940162 0.779454 0.342494 F\n",
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"formula_full": "Mg1 V6 O5 F19",
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"spacegroup": 1
},
{
"id": "mp-567680",
"created_at": "2022-09-04T14:39:22.896405Z",
"structure_string": "Ba3 Cl6\n1.0\n4.091366 -7.086454 0.000000\n4.091366 7.086454 0.000000\n0.000000 0.000000 4.716445\nBa Cl\n3 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.000000 Ba\n0.000000 0.257381 0.000000 Cl\n0.593140 0.000000 0.500000 Cl\n0.406860 0.406860 0.500000 Cl\n0.257381 0.000000 0.000000 Cl\n0.000000 0.593140 0.500000 Cl\n0.742619 0.742619 0.000000 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ba-Cl",
"density": 3.7929562562224155,
"density_atomic": 0.03290792018467911,
"volume": 273.49039226702985,
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"formula_full": "Ba3 Cl6",
"formula_reduced": "BaCl2",
"formula_anonymous": "AB2",
"energy": -43.29124037,
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"energy_uncorrected": -39.60724037,
"band_gap": 4.5724,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.302000Z",
"spacegroup": 189
},
{
"id": "mp-1233431",
"created_at": "2022-09-04T14:39:27.169229Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.269144 0.520901 0.042806\n-0.459896 5.000750 -6.364795\n0.525406 -5.035262 -3.223693\nMg Mn O F\n1 6 4 8\ndirect\n0.504250 0.183987 0.179577 Mg\n0.440019 0.966050 0.550501 Mn\n0.632874 0.659244 0.153735 Mn\n0.534043 0.359631 0.763303 Mn\n0.957116 0.664459 0.672162 Mn\n0.007688 0.327255 0.320549 Mn\n0.997619 0.970658 0.999214 Mn\n0.844726 0.747749 0.947754 O\n0.658825 0.750605 0.484635 O\n0.679354 0.392074 0.131391 O\n0.345008 0.232448 0.470940 O\n0.857067 0.399444 0.627108 F\n0.861341 0.094997 0.304152 F\n0.617542 0.098770 0.864763 F\n0.312269 0.582022 0.846425 F\n0.384173 0.943974 0.173775 F\n0.099149 0.565361 0.385627 F\n0.147480 0.228019 0.020575 F\n0.133342 0.908250 0.687146 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 3.7661513811804297,
"density_atomic": 0.0756118439743609,
"volume": 251.28338367786245,
"volume_molar": 7.964546879774602,
"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -141.23164671,
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"spacegroup": 1
},
{
"id": "mp-758898",
"created_at": "2022-09-04T14:39:38.096190Z",
"structure_string": "Ti12 Co6 O32\n1.0\n8.475571 0.000000 0.000000\n0.000000 8.394056 0.000000\n0.000000 0.023719 8.426563\nTi Co O\n12 6 32\ndirect\n0.884924 0.610066 0.867359 Ti\n0.367431 0.109247 0.893546 Ti\n0.645925 0.363761 0.883032 Ti\n0.619995 0.610890 0.619533 Ti\n0.364750 0.864477 0.636125 Ti\n0.111074 0.131625 0.644745 Ti\n0.864750 0.135523 0.363875 Ti\n0.611074 0.868375 0.355255 Ti\n0.119995 0.389110 0.380467 Ti\n0.867431 0.890753 0.106454 Ti\n0.384924 0.389934 0.132641 Ti\n0.145925 0.636239 0.116968 Ti\n0.742569 0.995897 0.745018 Co\n0.258526 0.492199 0.758918 Co\n0.994307 0.758661 0.499422 Co\n0.494307 0.241339 0.500578 Co\n0.758526 0.507801 0.241082 Co\n0.242569 0.004103 0.254982 Co\n0.610109 0.135186 0.851706 O\n0.857299 0.864704 0.886847 O\n0.649123 0.597293 0.847122 O\n0.148007 0.127156 0.853200 O\n0.859512 0.389213 0.879585 O\n0.377501 0.894612 0.850211 O\n0.112046 0.614464 0.891134 O\n0.391555 0.356417 0.897783 O\n0.889723 0.099850 0.617003 O\n0.865312 0.646636 0.636249 O\n0.608866 0.862447 0.614173 O\n0.603761 0.386081 0.631874 O\n0.361721 0.114404 0.632783 O\n0.142651 0.886627 0.603353 O\n0.392449 0.640753 0.633337 O\n0.140864 0.358246 0.606982 O\n0.861721 0.885596 0.367217 O\n0.642651 0.113373 0.396647 O\n0.640864 0.641754 0.393018 O\n0.389723 0.900150 0.382997 O\n0.892449 0.359247 0.366663 O\n0.365312 0.353364 0.363751 O\n0.108866 0.137553 0.385827 O\n0.103761 0.613919 0.368126 O\n0.877501 0.105388 0.149789 O\n0.891555 0.643583 0.102217 O\n0.648007 0.872844 0.146800 O\n0.357299 0.135296 0.113153 O\n0.359512 0.610787 0.120415 O\n0.612046 0.385536 0.108866 O\n0.110109 0.864814 0.148294 O\n0.149123 0.402707 0.152878 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Ti",
"density": 3.9885537992188422,
"density_atomic": 0.08340242987576214,
"volume": 599.5029170550661,
"volume_molar": 7.220581905072424,
"formula_full": "Ti12 Co6 O32",
"formula_reduced": "Ti6Co3O16",
"formula_anonymous": "A3B6C16",
"energy": -435.09791232,
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"updated_at": "2021-11-28T01:34:24.302000Z",
"spacegroup": 4
},
{
"id": "mp-1211801",
"created_at": "2022-09-04T14:39:36.487671Z",
"structure_string": "Li2 B8 Ir8\n1.0\n-3.532291 -5.569891 0.000000\n-3.532291 5.569891 0.000000\n3.532291 0.000000 -4.942716\nLi B Ir\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.111879 0.082733 0.676032 B\n0.564154 0.593300 0.676032 B\n0.917267 0.888121 0.323968 B\n0.138121 0.667267 0.823968 B\n0.406700 0.435846 0.323968 B\n0.685846 0.156700 0.823968 B\n0.332733 0.861879 0.176032 B\n0.843300 0.314154 0.176032 B\n0.128109 0.391532 0.983713 Ir\n0.855605 0.592181 0.983713 Ir\n0.608468 0.871891 0.016287 Ir\n0.121891 0.358468 0.516287 Ir\n0.407819 0.144395 0.016287 Ir\n0.394395 0.157819 0.516287 Ir\n0.641532 0.878109 0.483713 Ir\n0.842181 0.605605 0.483713 Ir\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ir-Li",
"density": 13.985959760468779,
"density_atomic": 0.09254941564625344,
"volume": 194.49069315359498,
"volume_molar": 6.506946281560651,
"formula_full": "Li2 B8 Ir8",
"formula_reduced": "Li(BIr)4",
"formula_anonymous": "AB4C4",
"energy": -129.8283189,
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"updated_at": "2021-11-28T01:34:24.300000Z",
"spacegroup": 70
},
{
"id": "mp-775780",
"created_at": "2022-09-04T14:39:25.183601Z",
"structure_string": "Ti3 Cr2 Co1 P6 O24\n1.0\n7.490815 -4.319208 0.000000\n7.490815 4.319208 0.000000\n5.000358 0.000000 7.054381\nTi Cr Co P O\n3 2 1 6 24\ndirect\n0.144339 0.144339 0.144339 Ti\n0.354871 0.354871 0.354871 Ti\n0.645954 0.645954 0.645954 Ti\n0.997145 0.997145 0.997145 Cr\n0.499452 0.499452 0.499452 Cr\n0.855118 0.855118 0.855118 Co\n0.457897 0.751592 0.043316 P\n0.751592 0.043316 0.457897 P\n0.957275 0.543467 0.250261 P\n0.250261 0.957275 0.543467 P\n0.543467 0.250261 0.957275 P\n0.043316 0.457897 0.751592 P\n0.493734 0.312878 0.120163 O\n0.120163 0.493734 0.312878 O\n0.260729 0.914985 0.058018 O\n0.312878 0.120163 0.493734 O\n0.612743 0.806598 0.012825 O\n0.434282 0.583788 0.235003 O\n0.914985 0.058018 0.260729 O\n0.583788 0.235003 0.434282 O\n0.000235 0.377648 0.194210 O\n0.235003 0.434282 0.583788 O\n0.946856 0.734351 0.089089 O\n0.194210 0.000235 0.377648 O\n0.806598 0.012825 0.612743 O\n0.058018 0.260729 0.914985 O\n0.766235 0.554663 0.418177 O\n0.012825 0.612743 0.806598 O\n0.418177 0.766235 0.554663 O\n0.089089 0.946856 0.734351 O\n0.554663 0.418177 0.766235 O\n0.377648 0.194210 0.000235 O\n0.694773 0.877583 0.499749 O\n0.734351 0.089089 0.946856 O\n0.877583 0.499749 0.694773 O\n0.499749 0.694773 0.877583 O\n",
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"formula_full": "Ti3 Cr2 Co1 P6 O24",
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{
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"structure_string": "Cs8 O4\n1.0\n5.630468 0.000000 0.000000\n0.000000 7.315128 0.000000\n0.000000 0.000000 9.415747\nCs O\n8 4\ndirect\n0.250000 0.024710 0.139857 Cs\n0.250000 0.106637 0.610333 Cs\n0.750000 0.393363 0.110333 Cs\n0.750000 0.475290 0.639857 Cs\n0.250000 0.524710 0.360143 Cs\n0.250000 0.606637 0.889667 Cs\n0.750000 0.893363 0.389667 Cs\n0.750000 0.975290 0.860143 Cs\n0.750000 0.278204 0.402590 O\n0.250000 0.221796 0.902590 O\n0.750000 0.778204 0.097410 O\n0.250000 0.721796 0.597410 O\n",
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"formula_full": "Cs8 O4",
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{
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"created_at": "2022-09-04T14:39:07.196454Z",
"structure_string": "Th1 Si2 Ru2\n1.0\n-2.112093 2.112093 4.883567\n2.112093 -2.112093 4.883567\n2.112093 2.112093 -4.883567\nTh Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.632058 0.632058 0.000000 Si\n0.367942 0.367942 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"formula_full": "Th1 Si2 Ru2",
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{
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"structure_string": "Ta1 Nb1 C1 N1\n1.0\n5.271553 -1.582452 0.000000\n5.271553 1.582452 0.000000\n4.796521 0.000000 2.699410\nTa Nb C N\n1 1 1 1\ndirect\n0.744098 0.744098 0.744098 Ta\n0.257549 0.257549 0.257549 Nb\n0.002283 0.002283 0.002283 C\n0.496069 0.496069 0.496069 N\n",
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{
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}