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{
"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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{
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"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",
"nsites": 5,
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"volume": 87.14113577631088,
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"formula_full": "Th1 Si2 Ru2",
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"spacegroup": 139
},
{
"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",
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"elements": [
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"formula_full": "Li2 B8 Ir8",
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{
"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",
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"density_atomic": 0.0756118439743609,
"volume": 251.28338367786245,
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"formula_full": "Mg1 Mn6 O4 F8",
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"updated_at": "2021-11-28T01:34:24.302000Z",
"spacegroup": 1
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{
"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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"density": 3.7929562562224155,
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"formula_full": "Ba3 Cl6",
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"spacegroup": 189
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{
"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",
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"formula_full": "Ti12 Co6 O32",
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{
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"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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{
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"structure_string": "Sm4 Ge4 Pd8\n1.0\n5.727778 0.000000 0.000000\n0.000000 7.125622 0.000000\n0.000000 0.000000 7.478648\nSm Ge Pd\n4 4 8\ndirect\n0.355528 0.750000 0.023397 Sm\n0.144472 0.750000 0.523397 Sm\n0.644472 0.250000 0.976603 Sm\n0.855528 0.250000 0.476603 Sm\n0.641824 0.750000 0.377764 Ge\n0.858176 0.750000 0.877764 Ge\n0.358176 0.250000 0.622236 Ge\n0.141824 0.250000 0.122236 Ge\n0.911596 0.552424 0.182249 Pd\n0.588404 0.947576 0.682249 Pd\n0.088404 0.052424 0.817751 Pd\n0.411596 0.447576 0.317751 Pd\n0.088404 0.447576 0.817751 Pd\n0.411596 0.052424 0.317751 Pd\n0.911596 0.947576 0.182249 Pd\n0.588404 0.552424 0.682249 Pd\n",
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"density": 9.484274712830867,
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"formula_full": "Sm4 Ge4 Pd8",
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{
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"created_at": "2022-09-04T14:39:37.724799Z",
"structure_string": "Li3 Bi1 F6\n1.0\n-3.457078 -6.623048 0.909055\n-3.834302 6.839501 -0.419157\n0.503149 1.398658 -7.856149\nLi Bi F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Bi\n0.960732 0.274511 0.943466 F\n0.039268 0.725489 0.056534 F\n0.964778 0.972440 0.712073 F\n0.035222 0.027560 0.287927 F\n0.637896 0.763184 0.970962 F\n0.362104 0.236816 0.029038 F\n",
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{
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{
"id": "mp-4895",
"created_at": "2022-09-04T14:39:20.553714Z",
"structure_string": "U2 Te2 As2\n1.0\n-2.083683 2.083683 8.603804\n2.083683 -2.083683 8.603804\n2.083683 2.083683 -8.603804\nU Te As\n2 2 2\ndirect\n0.118252 0.118252 0.000000 U\n0.881748 0.881748 0.000000 U\n0.314498 0.314498 0.000000 Te\n0.685502 0.685502 0.000000 Te\n0.000000 0.500000 0.500000 As\n0.500000 0.000000 0.500000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Te",
"As"
],
"chemical_system": "As-Te-U",
"density": 9.791765515319277,
"density_atomic": 0.040154798760222404,
"volume": 149.42174248781538,
"volume_molar": 14.997312764434948,
"formula_full": "U2 Te2 As2",
"formula_reduced": "UTeAs",
"formula_anonymous": "ABC",
"energy": -43.1727756,
"energy_per_atom": -7.1954626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.3287756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1325142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.318000Z",
"spacegroup": 139
},
{
"id": "mp-1232439",
"created_at": "2022-09-04T14:39:33.018396Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.745272 -0.200481 -1.598286\n0.195926 5.807722 -1.474167\n0.117352 0.091003 6.541880\nLi Mn O\n7 5 12\ndirect\n0.166679 0.166686 0.666738 Li\n0.166668 0.666671 0.666708 Li\n0.666692 0.166688 0.666737 Li\n0.832550 0.327781 0.337036 Li\n0.500796 0.005552 0.996305 Li\n0.502049 0.490188 0.986604 Li\n0.831294 0.843126 0.346726 Li\n0.992290 0.490661 0.994402 Mn\n0.341009 0.842635 0.338871 Mn\n0.666681 0.666671 0.666689 Mn\n0.993530 0.998003 0.000575 Mn\n0.339779 0.335346 0.332729 Mn\n0.896539 0.895498 0.685690 O\n0.436787 0.437835 0.647593 O\n0.558126 0.083675 0.326025 O\n0.775117 0.249528 0.007265 O\n0.244606 0.268832 0.006200 O\n0.088747 0.064478 0.327101 O\n0.910441 0.433254 0.678373 O\n0.422878 0.900087 0.654902 O\n0.587406 0.611175 0.353044 O\n0.745913 0.722169 0.980268 O\n0.232934 0.754585 0.018979 O\n0.100489 0.578878 0.314440 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.882049589835573,
"density_atomic": 0.10889008686442776,
"volume": 220.40573840188867,
"volume_molar": 5.530476587366295,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -169.84398193,
"energy_per_atom": -7.076832580416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.25998193,
"band_gap": 0.0830999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.318000Z",
"spacegroup": 2
}
]
}