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{
"id": "mp-1185640",
"created_at": "2022-09-04T14:42:21.234821Z",
"structure_string": "Mg149 Ta1\n1.0\n13.805196 -7.970437 -0.000000\n0.000000 15.940875 0.000000\n-0.000000 -0.000000 15.623785\nMg Ta\n149 1\ndirect\n0.805528 -0.000047 -0.000000 Mg\n0.194425 -0.000047 -0.000000 Mg\n0.397974 0.000365 -0.000000 Mg\n0.602392 0.000366 -0.000000 Mg\n0.000047 0.194472 -0.000000 Mg\n0.194425 0.194472 -0.000000 Mg\n0.599764 0.199528 -0.000000 Mg\n0.799952 0.200048 -0.000000 Mg\n0.400095 0.200048 -0.000000 Mg\n0.999635 0.397608 -0.000000 Mg\n0.397974 0.397609 -0.000000 Mg\n0.199653 0.399307 -0.000000 Mg\n0.599764 0.400235 -0.000000 Mg\n0.800472 0.400235 -0.000000 Mg\n0.400112 0.599887 -0.000000 Mg\n0.199775 0.599888 -0.000000 Mg\n0.799952 0.599905 -0.000000 Mg\n0.602392 0.602026 -0.000000 Mg\n0.999635 0.602026 -0.000000 Mg\n0.400112 0.800224 -0.000000 Mg\n0.600693 0.800347 -0.000000 Mg\n0.199653 0.800347 -0.000000 Mg\n0.805528 0.805575 -0.000000 Mg\n0.000047 0.805575 -0.000000 Mg\n0.064937 0.129875 0.160791 Mg\n0.064937 0.935063 0.160791 Mg\n0.870126 0.935063 0.160791 Mg\n0.267284 0.133643 0.165731 Mg\n0.866357 0.133643 0.165731 Mg\n0.866357 0.732715 0.165731 Mg\n0.066720 0.533360 0.166291 Mg\n0.466640 0.533360 0.166291 Mg\n0.466640 0.933280 0.166291 Mg\n0.067169 0.333198 0.166276 Mg\n0.266031 0.333199 0.166276 Mg\n0.067169 0.733970 0.166276 Mg\n0.666802 0.733970 0.166276 Mg\n0.666802 0.932832 0.166276 Mg\n0.266031 0.932832 0.166276 Mg\n0.666667 0.333333 0.166139 Mg\n0.666865 0.133370 0.166648 Mg\n0.466505 0.133370 0.166648 Mg\n0.466505 0.333135 0.166648 Mg\n0.866630 0.333136 0.166648 Mg\n0.866630 0.533495 0.166648 Mg\n0.666865 0.533495 0.166648 Mg\n0.266789 0.533579 0.166537 Mg\n0.466421 0.733211 0.166537 Mg\n0.266789 0.733211 0.166537 Mg\n0.000308 0.199469 0.331489 Mg\n0.199161 0.199470 0.331489 Mg\n0.000308 0.800839 0.331489 Mg\n0.800531 0.800839 0.331489 Mg\n0.800531 0.999691 0.331489 Mg\n0.199161 0.999691 0.331489 Mg\n0.399597 0.999919 0.332865 Mg\n0.600322 0.999919 0.332865 Mg\n0.000081 0.399678 0.332865 Mg\n0.399597 0.399678 0.332865 Mg\n0.000081 0.600403 0.332865 Mg\n0.600322 0.600403 0.332865 Mg\n0.599839 0.199680 0.333010 Mg\n0.800320 0.400161 0.333010 Mg\n0.599839 0.400161 0.333010 Mg\n-0.000000 0.000000 0.333858 Mg\n0.399867 0.199933 0.333446 Mg\n0.800067 0.199933 0.333446 Mg\n0.800067 0.600133 0.333446 Mg\n0.200132 0.400263 0.333575 Mg\n0.599737 0.799868 0.333575 Mg\n0.200132 0.799868 0.333575 Mg\n0.199870 0.599935 0.333231 Mg\n0.400066 0.599935 0.333231 Mg\n0.400066 0.800130 0.333231 Mg\n0.266120 0.133061 0.500000 Mg\n0.866939 0.133061 0.500000 Mg\n0.066628 0.133256 0.500000 Mg\n0.667091 0.133887 0.500000 Mg\n0.466796 0.133888 0.500000 Mg\n0.266407 0.332672 0.500000 Mg\n0.066263 0.332672 0.500000 Mg\n0.866112 0.332908 0.500000 Mg\n0.466796 0.332909 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266358 0.532715 0.500000 Mg\n0.467369 0.532631 0.500000 Mg\n0.065263 0.532631 0.500000 Mg\n0.667091 0.533204 0.500000 Mg\n0.866112 0.533204 0.500000 Mg\n0.066263 0.733592 0.500000 Mg\n0.667329 0.733593 0.500000 Mg\n0.266358 0.733641 0.500000 Mg\n0.467285 0.733642 0.500000 Mg\n0.866939 0.733879 0.500000 Mg\n0.866744 0.933372 0.500000 Mg\n0.066628 0.933372 0.500000 Mg\n0.266407 0.933737 0.500000 Mg\n0.667329 0.933737 0.500000 Mg\n0.467369 0.934737 0.500000 Mg\n0.199870 0.599935 0.666769 Mg\n0.400066 0.599935 0.666769 Mg\n0.400066 0.800130 0.666769 Mg\n0.200132 0.400263 0.666425 Mg\n0.599737 0.799868 0.666425 Mg\n0.200132 0.799868 0.666425 Mg\n0.399867 0.199933 0.666554 Mg\n0.800067 0.199933 0.666554 Mg\n0.800067 0.600133 0.666554 Mg\n-0.000000 0.000000 0.666142 Mg\n0.599839 0.199680 0.666991 Mg\n0.800320 0.400161 0.666991 Mg\n0.599839 0.400161 0.666991 Mg\n0.399597 0.999919 0.667134 Mg\n0.600322 0.999919 0.667134 Mg\n0.000081 0.399678 0.667134 Mg\n0.399597 0.399678 0.667134 Mg\n0.000081 0.600403 0.667134 Mg\n0.600322 0.600403 0.667134 Mg\n0.000308 0.199469 0.668511 Mg\n0.199161 0.199470 0.668511 Mg\n0.000308 0.800839 0.668511 Mg\n0.800531 0.800839 0.668511 Mg\n0.800531 0.999691 0.668511 Mg\n0.199161 0.999691 0.668511 Mg\n0.266789 0.533579 0.833463 Mg\n0.466421 0.733211 0.833463 Mg\n0.266789 0.733211 0.833463 Mg\n0.666865 0.133370 0.833352 Mg\n0.466505 0.133370 0.833352 Mg\n0.466505 0.333135 0.833352 Mg\n0.866630 0.333136 0.833352 Mg\n0.866630 0.533495 0.833352 Mg\n0.666865 0.533495 0.833352 Mg\n0.666667 0.333333 0.833862 Mg\n0.067169 0.333198 0.833724 Mg\n0.266031 0.333199 0.833724 Mg\n0.067169 0.733970 0.833724 Mg\n0.666802 0.733970 0.833724 Mg\n0.666802 0.932832 0.833724 Mg\n0.266031 0.932832 0.833724 Mg\n0.066720 0.533360 0.833709 Mg\n0.466640 0.533360 0.833709 Mg\n0.466640 0.933280 0.833709 Mg\n0.267284 0.133643 0.834269 Mg\n0.866357 0.133643 0.834269 Mg\n0.866357 0.732715 0.834269 Mg\n0.064937 0.129875 0.839209 Mg\n0.064937 0.935063 0.839209 Mg\n0.870126 0.935063 0.839209 Mg\n-0.000000 0.000000 -0.000000 Ta\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ta"
],
"chemical_system": "Mg-Ta",
"density": 1.8363907576627543,
"density_atomic": 0.04362648989402922,
"volume": 3438.277990375962,
"volume_molar": 13.803862686702645,
"formula_full": "Mg149 Ta1",
"formula_reduced": "Mg149Ta",
"formula_anonymous": "AB149",
"energy": -252.31302837,
"energy_per_atom": -1.6820868558000002,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.31302837,
"band_gap": 0.2381999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1665889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.172000Z",
"spacegroup": 187
},
{
"id": "mp-531948",
"created_at": "2022-09-04T14:44:29.188101Z",
"structure_string": "Ga36 Sn6 Te60\n1.0\n7.398556 -12.814675 0.000000\n7.398556 12.814675 0.000000\n0.000000 0.000000 18.131491\nGa Sn Te\n36 6 60\ndirect\n0.008005 0.925017 0.414132 Ga\n0.141707 0.921968 0.597338 Ga\n0.257181 0.811633 0.073574 Ga\n0.115392 0.523004 0.934302 Ga\n0.253131 0.676119 0.250728 Ga\n0.252805 0.659729 0.748596 Ga\n0.407612 0.884608 0.600968 Ga\n0.188367 0.445549 0.406908 Ga\n0.078032 0.219739 0.930672 Ga\n0.074983 0.082988 0.747465 Ga\n0.406924 0.747195 0.415263 Ga\n0.323881 0.577012 0.584062 Ga\n0.340271 0.593076 0.081930 Ga\n0.082988 0.074983 0.252535 Ga\n0.422988 0.746869 0.917395 Ga\n0.219739 0.078032 0.069328 Ga\n0.476996 0.592388 0.267635 Ga\n0.554451 0.742819 0.740241 Ga\n0.445549 0.188367 0.593092 Ga\n0.780261 0.858293 0.264005 Ga\n0.592388 0.476996 0.732365 Ga\n0.577012 0.323881 0.415938 Ga\n0.917012 0.991995 0.080799 Ga\n0.593076 0.340271 0.918070 Ga\n0.523004 0.115392 0.065698 Ga\n0.742819 0.554451 0.259759 Ga\n0.858293 0.780261 0.735995 Ga\n0.991995 0.917012 0.919201 Ga\n0.659729 0.252805 0.251404 Ga\n0.746869 0.422988 0.082605 Ga\n0.747195 0.406924 0.584737 Ga\n0.676119 0.253131 0.749272 Ga\n0.884608 0.407612 0.399032 Ga\n0.811633 0.257181 0.926426 Ga\n0.921968 0.141707 0.402662 Ga\n0.925017 0.008005 0.585868 Ga\n0.086032 0.739984 0.844542 Sn\n0.260016 0.346048 0.177875 Sn\n0.653952 0.913968 0.511208 Sn\n0.346048 0.260016 0.822125 Sn\n0.913968 0.653952 0.488792 Sn\n0.739984 0.086032 0.155458 Sn\n0.034298 0.900743 0.062452 Te\n0.250480 0.250480 0.000000 Te\n0.000000 0.749520 0.666667 Te\n0.141093 0.865799 0.457635 Te\n0.083447 0.661812 0.006667 Te\n0.060160 0.526148 0.794317 Te\n0.217193 0.824450 0.212102 Te\n0.330711 0.999015 0.003585 Te\n0.000985 0.331696 0.336918 Te\n0.198945 0.631936 0.394568 Te\n0.234718 0.699022 0.605441 Te\n0.171056 0.510216 0.163974 Te\n0.000000 0.158701 0.166667 Te\n0.339160 0.828944 0.830641 Te\n0.175550 0.392743 0.545436 Te\n0.134201 0.275294 0.790969 Te\n0.465988 0.939840 0.460983 Te\n0.432991 0.801055 0.061235 Te\n0.099257 0.133555 0.395786 Te\n0.300978 0.535696 0.938775 Te\n0.464304 0.765282 0.272108 Te\n0.133555 0.099257 0.604214 Te\n0.368064 0.567009 0.727902 Te\n0.578365 0.916553 0.673334 Te\n0.338188 0.421635 0.340000 Te\n0.158701 0.000000 0.833333 Te\n0.489784 0.660840 0.497307 Te\n0.473852 0.534012 0.127650 Te\n0.275294 0.134201 0.209031 Te\n0.607257 0.782807 0.878769 Te\n0.421635 0.338188 0.660000 Te\n0.724706 0.858907 0.124302 Te\n0.534012 0.473852 0.872350 Te\n0.392743 0.175550 0.454564 Te\n0.331696 0.000985 0.663082 Te\n0.668304 0.669289 0.670252 Te\n0.669289 0.668304 0.329748 Te\n0.866445 0.965702 0.729119 Te\n0.567009 0.368064 0.272098 Te\n0.535696 0.300978 0.061225 Te\n0.660840 0.489784 0.502693 Te\n0.841299 0.841299 0.500000 Te\n0.510216 0.171056 0.836026 Te\n0.782807 0.607257 0.121231 Te\n0.858907 0.724706 0.875698 Te\n0.526148 0.060160 0.205683 Te\n0.631936 0.198945 0.605432 Te\n0.965702 0.866445 0.270881 Te\n0.765282 0.464304 0.727892 Te\n0.699022 0.234718 0.394559 Te\n0.801055 0.432991 0.938765 Te\n0.661812 0.083447 0.993333 Te\n0.916553 0.578365 0.326666 Te\n0.828944 0.339160 0.169359 Te\n0.939840 0.465988 0.539017 Te\n0.824450 0.217193 0.787898 Te\n0.749520 0.000000 0.333333 Te\n0.865799 0.141093 0.542365 Te\n0.999015 0.330711 0.996415 Te\n0.900743 0.034298 0.937548 Te\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Ga",
"Sn",
"Te"
],
"chemical_system": "Ga-Sn-Te",
"density": 5.254018212715765,
"density_atomic": 0.029667578196479506,
"volume": 3438.096609183415,
"volume_molar": 20.298727183314934,
"formula_full": "Ga36 Sn6 Te60",
"formula_reduced": "Ga6SnTe10",
"formula_anonymous": "AB6C10",
"energy": -380.14715469,
"energy_per_atom": -3.7269328891176468,
"energy_above_hull": null,
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"energy_uncorrected": -354.82715469,
"band_gap": 0.8614000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.661000Z",
"spacegroup": 152
},
{
"id": "mp-1188076",
"created_at": "2022-09-04T14:47:56.824484Z",
"structure_string": "Th1 Mg149\n1.0\n13.811336 -7.973982 -0.000000\n-0.000000 15.947963 0.000000\n0.000000 0.000000 15.606257\nTh Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Th\n0.600055 0.200110 0.000000 Mg\n0.799182 0.200817 0.000000 Mg\n0.401635 0.200817 0.000000 Mg\n0.203317 0.207107 0.000000 Mg\n0.003790 0.207107 0.000000 Mg\n0.799890 0.399945 0.000000 Mg\n0.600055 0.399945 0.000000 Mg\n0.400384 0.400585 0.000000 Mg\n0.000200 0.400586 0.000000 Mg\n0.201945 0.403889 0.000000 Mg\n0.799182 0.598365 0.000000 Mg\n0.599414 0.599615 0.000000 Mg\n0.000200 0.599615 0.000000 Mg\n0.200642 0.600320 0.000000 Mg\n0.399680 0.600321 0.000000 Mg\n0.003790 0.796683 0.000000 Mg\n0.792893 0.796683 0.000000 Mg\n0.596110 0.798055 0.000000 Mg\n0.201945 0.798055 0.000000 Mg\n0.399680 0.799358 0.000000 Mg\n0.203317 0.996210 0.000000 Mg\n0.792893 0.996210 0.000000 Mg\n0.400384 0.999799 0.000000 Mg\n0.599414 0.999799 0.000000 Mg\n0.868677 0.131322 0.163926 Mg\n0.262646 0.131322 0.163926 Mg\n0.868677 0.737354 0.163926 Mg\n0.666666 0.333333 0.166096 Mg\n0.465373 0.132912 0.166486 Mg\n0.667539 0.132912 0.166486 Mg\n0.867088 0.332461 0.166486 Mg\n0.465373 0.332461 0.166486 Mg\n0.667539 0.534627 0.166486 Mg\n0.867088 0.534627 0.166486 Mg\n0.466603 0.533397 0.167310 Mg\n0.066792 0.533397 0.167310 Mg\n0.466603 0.933208 0.167310 Mg\n0.267214 0.534429 0.167386 Mg\n0.465571 0.732785 0.167386 Mg\n0.267214 0.732785 0.167386 Mg\n0.268072 0.336290 0.167922 Mg\n0.068217 0.336290 0.167922 Mg\n0.663710 0.731928 0.167922 Mg\n0.068217 0.731928 0.167922 Mg\n0.268072 0.931782 0.167922 Mg\n0.663710 0.931782 0.167922 Mg\n0.068657 0.137314 0.170813 Mg\n0.862685 0.931343 0.170813 Mg\n0.068657 0.931343 0.170813 Mg\n0.800130 0.199870 0.332681 Mg\n0.399740 0.199870 0.332681 Mg\n0.800130 0.600260 0.332681 Mg\n0.600046 0.200093 0.332864 Mg\n0.600046 0.399953 0.332864 Mg\n0.799907 0.399954 0.332864 Mg\n0.200841 0.000170 0.333628 Mg\n0.799330 0.000170 0.333628 Mg\n0.200841 0.200669 0.333628 Mg\n0.999830 0.200669 0.333628 Mg\n0.799330 0.799159 0.333628 Mg\n0.999830 0.799159 0.333628 Mg\n0.599722 0.000216 0.333739 Mg\n0.400494 0.000216 0.333739 Mg\n0.400494 0.400277 0.333739 Mg\n0.999784 0.400278 0.333739 Mg\n0.599722 0.599506 0.333739 Mg\n0.999784 0.599506 0.333739 Mg\n0.199973 0.599987 0.333888 Mg\n0.400014 0.599987 0.333888 Mg\n0.400014 0.800027 0.333888 Mg\n0.200275 0.400551 0.334227 Mg\n0.200275 0.799724 0.334227 Mg\n0.599449 0.799724 0.334227 Mg\n0.000000 0.000000 0.334667 Mg\n0.267045 0.133522 0.500000 Mg\n0.866478 0.133522 0.500000 Mg\n0.066808 0.133617 0.500000 Mg\n0.667276 0.134392 0.500000 Mg\n0.467116 0.134393 0.500000 Mg\n0.865607 0.332723 0.500000 Mg\n0.467116 0.332724 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266789 0.333617 0.500000 Mg\n0.066827 0.333617 0.500000 Mg\n0.865607 0.532883 0.500000 Mg\n0.667276 0.532884 0.500000 Mg\n0.466995 0.533005 0.500000 Mg\n0.066010 0.533005 0.500000 Mg\n0.266703 0.533407 0.500000 Mg\n0.666383 0.733210 0.500000 Mg\n0.066827 0.733211 0.500000 Mg\n0.866478 0.732955 0.500000 Mg\n0.266703 0.733297 0.500000 Mg\n0.466593 0.733297 0.500000 Mg\n0.866383 0.933192 0.500000 Mg\n0.066808 0.933193 0.500000 Mg\n0.266789 0.933173 0.500000 Mg\n0.666383 0.933173 0.500000 Mg\n0.466995 0.933990 0.500000 Mg\n0.000000 0.000000 0.665333 Mg\n0.200275 0.400551 0.665773 Mg\n0.200275 0.799724 0.665773 Mg\n0.599449 0.799724 0.665773 Mg\n0.199973 0.599987 0.666112 Mg\n0.400014 0.599987 0.666112 Mg\n0.400014 0.800027 0.666112 Mg\n0.599722 0.000216 0.666261 Mg\n0.400494 0.000216 0.666261 Mg\n0.400494 0.400277 0.666261 Mg\n0.999784 0.400278 0.666261 Mg\n0.599722 0.599506 0.666261 Mg\n0.999784 0.599506 0.666261 Mg\n0.200841 0.000170 0.666372 Mg\n0.799330 0.000170 0.666372 Mg\n0.200841 0.200669 0.666372 Mg\n0.999830 0.200669 0.666372 Mg\n0.799330 0.799159 0.666372 Mg\n0.999830 0.799159 0.666372 Mg\n0.600046 0.200093 0.667136 Mg\n0.600046 0.399953 0.667136 Mg\n0.799907 0.399954 0.667136 Mg\n0.800130 0.199870 0.667320 Mg\n0.399740 0.199870 0.667320 Mg\n0.800130 0.600260 0.667320 Mg\n0.068657 0.137314 0.829187 Mg\n0.862685 0.931343 0.829187 Mg\n0.068657 0.931343 0.829187 Mg\n0.268072 0.336290 0.832078 Mg\n0.068217 0.336290 0.832078 Mg\n0.663710 0.731928 0.832078 Mg\n0.068217 0.731928 0.832078 Mg\n0.268072 0.931782 0.832078 Mg\n0.663710 0.931782 0.832078 Mg\n0.267214 0.534429 0.832614 Mg\n0.465571 0.732785 0.832614 Mg\n0.267214 0.732785 0.832614 Mg\n0.466603 0.533397 0.832690 Mg\n0.066792 0.533397 0.832690 Mg\n0.466603 0.933208 0.832690 Mg\n0.465373 0.132912 0.833513 Mg\n0.667539 0.132912 0.833513 Mg\n0.867088 0.332461 0.833513 Mg\n0.465373 0.332461 0.833513 Mg\n0.667539 0.534627 0.833513 Mg\n0.867088 0.534627 0.833513 Mg\n0.666666 0.333333 0.833904 Mg\n0.868677 0.131322 0.836074 Mg\n0.262646 0.131322 0.836074 Mg\n0.868677 0.737354 0.836074 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 1.861499341304372,
"density_atomic": 0.0436366692962297,
"volume": 3437.475921494318,
"volume_molar": 13.800642572232995,
"formula_full": "Th1 Mg149",
"formula_reduced": "ThMg149",
"formula_anonymous": "AB149",
"energy": -248.44725464,
"energy_per_atom": -1.6563150309333334,
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"energy_uncorrected": -248.44725464,
"band_gap": 0.0701999999999998,
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"updated_at": "2021-11-28T01:38:21.856000Z",
"spacegroup": 187
},
{
"id": "mp-1185513",
"created_at": "2022-09-04T14:44:50.030522Z",
"structure_string": "Hf1 Mg149\n1.0\n13.810303 -7.973386 -0.000000\n0.000000 15.946771 0.000000\n0.000000 -0.000000 15.598717\nHf Mg\n1 149\ndirect\n-0.000000 -0.000000 0.000000 Hf\n0.601437 0.000105 -0.000000 Mg\n0.398667 0.000105 -0.000000 Mg\n0.197327 0.198634 -0.000000 Mg\n0.001307 0.198634 0.000000 Mg\n0.599772 0.199544 0.000000 Mg\n0.799736 0.200264 -0.000000 Mg\n0.400529 0.200265 -0.000000 Mg\n0.398667 0.398563 0.000000 Mg\n0.999895 0.398563 0.000000 Mg\n0.599772 0.400227 -0.000000 Mg\n0.800456 0.400227 -0.000000 Mg\n0.200513 0.401025 0.000000 Mg\n0.799736 0.599471 0.000000 Mg\n0.400021 0.599978 -0.000000 Mg\n0.199956 0.599979 0.000000 Mg\n0.999895 0.601333 0.000000 Mg\n0.601437 0.601333 -0.000000 Mg\n0.598975 0.799488 -0.000000 Mg\n0.200513 0.799488 -0.000000 Mg\n0.400021 0.800044 0.000000 Mg\n0.801367 0.802673 0.000000 Mg\n0.001307 0.802673 0.000000 Mg\n0.801367 0.998693 0.000000 Mg\n0.197327 0.998694 0.000000 Mg\n0.066047 0.132094 0.164727 Mg\n0.867907 0.933953 0.164727 Mg\n0.066047 0.933953 0.164727 Mg\n0.265494 0.132747 0.165376 Mg\n0.867253 0.132747 0.165376 Mg\n0.867253 0.734506 0.165376 Mg\n0.666666 0.333333 0.166184 Mg\n0.465924 0.133045 0.166566 Mg\n0.667120 0.133045 0.166566 Mg\n0.465924 0.332880 0.166566 Mg\n0.866955 0.332880 0.166566 Mg\n0.667120 0.534075 0.166566 Mg\n0.866955 0.534076 0.166566 Mg\n0.066646 0.533323 0.166766 Mg\n0.466677 0.533323 0.166766 Mg\n0.466677 0.933355 0.166766 Mg\n0.266697 0.334278 0.166947 Mg\n0.067580 0.334278 0.166947 Mg\n0.665721 0.733302 0.166947 Mg\n0.067580 0.733303 0.166947 Mg\n0.665721 0.932420 0.166947 Mg\n0.266697 0.932420 0.166947 Mg\n0.266953 0.533906 0.167080 Mg\n0.266953 0.733047 0.167080 Mg\n0.466094 0.733047 0.167080 Mg\n0.199672 0.199899 0.332313 Mg\n0.000228 0.199900 0.332313 Mg\n0.000228 0.800328 0.332313 Mg\n0.800101 0.800329 0.332313 Mg\n0.199672 0.999772 0.332313 Mg\n0.800101 0.999772 0.332313 Mg\n0.599952 0.199904 0.332883 Mg\n0.599952 0.400048 0.332883 Mg\n0.800096 0.400048 0.332883 Mg\n0.800107 0.199893 0.333165 Mg\n0.399787 0.199893 0.333165 Mg\n0.800107 0.600214 0.333165 Mg\n0.600060 0.000101 0.333378 Mg\n0.400042 0.000101 0.333378 Mg\n0.999899 0.399940 0.333378 Mg\n0.400042 0.399940 0.333378 Mg\n0.600060 0.599959 0.333378 Mg\n0.999899 0.599959 0.333378 Mg\n0.400065 0.599934 0.333635 Mg\n0.199869 0.599935 0.333635 Mg\n0.400065 0.800131 0.333635 Mg\n0.200211 0.400421 0.333935 Mg\n0.200211 0.799789 0.333935 Mg\n0.599579 0.799789 0.333935 Mg\n-0.000000 -0.000000 0.334354 Mg\n0.866727 0.133273 0.500000 Mg\n0.266546 0.133273 0.500000 Mg\n0.066758 0.133516 0.500000 Mg\n0.467012 0.134098 0.500000 Mg\n0.667085 0.134098 0.500000 Mg\n0.865902 0.332914 0.500000 Mg\n0.467012 0.332915 0.500000 Mg\n0.266630 0.333091 0.500000 Mg\n0.066460 0.333091 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.667085 0.532988 0.500000 Mg\n0.865902 0.532988 0.500000 Mg\n0.065765 0.532883 0.500000 Mg\n0.467117 0.532883 0.500000 Mg\n0.266567 0.533136 0.500000 Mg\n0.066460 0.733370 0.500000 Mg\n0.666910 0.733370 0.500000 Mg\n0.466864 0.733433 0.500000 Mg\n0.266567 0.733433 0.500000 Mg\n0.866727 0.733454 0.500000 Mg\n0.066758 0.933242 0.500000 Mg\n0.866484 0.933242 0.500000 Mg\n0.266630 0.933540 0.500000 Mg\n0.666910 0.933540 0.500000 Mg\n0.467117 0.934234 0.500000 Mg\n-0.000000 -0.000000 0.665646 Mg\n0.200211 0.400421 0.666066 Mg\n0.200211 0.799789 0.666066 Mg\n0.599579 0.799789 0.666066 Mg\n0.400065 0.599934 0.666365 Mg\n0.199869 0.599935 0.666365 Mg\n0.400065 0.800131 0.666365 Mg\n0.600060 0.000101 0.666622 Mg\n0.400042 0.000101 0.666622 Mg\n0.999899 0.399940 0.666622 Mg\n0.400042 0.399940 0.666622 Mg\n0.600060 0.599959 0.666622 Mg\n0.999899 0.599959 0.666622 Mg\n0.800107 0.199893 0.666835 Mg\n0.399787 0.199893 0.666835 Mg\n0.800107 0.600214 0.666835 Mg\n0.599952 0.199904 0.667117 Mg\n0.599952 0.400048 0.667117 Mg\n0.800096 0.400048 0.667117 Mg\n0.199672 0.199899 0.667686 Mg\n0.000228 0.199900 0.667686 Mg\n0.000228 0.800328 0.667686 Mg\n0.800101 0.800329 0.667686 Mg\n0.199672 0.999772 0.667686 Mg\n0.800101 0.999772 0.667686 Mg\n0.266953 0.533906 0.832920 Mg\n0.266953 0.733047 0.832920 Mg\n0.466094 0.733047 0.832920 Mg\n0.266697 0.334278 0.833053 Mg\n0.067580 0.334278 0.833053 Mg\n0.665721 0.733302 0.833053 Mg\n0.067580 0.733303 0.833053 Mg\n0.665721 0.932420 0.833053 Mg\n0.266697 0.932420 0.833053 Mg\n0.066646 0.533323 0.833235 Mg\n0.466677 0.533323 0.833235 Mg\n0.466677 0.933355 0.833235 Mg\n0.465924 0.133045 0.833435 Mg\n0.667120 0.133045 0.833435 Mg\n0.465924 0.332880 0.833435 Mg\n0.866955 0.332880 0.833435 Mg\n0.667120 0.534075 0.833435 Mg\n0.866955 0.534076 0.833435 Mg\n0.666666 0.333333 0.833816 Mg\n0.265494 0.132747 0.834624 Mg\n0.867253 0.132747 0.834624 Mg\n0.867253 0.734506 0.834624 Mg\n0.066047 0.132094 0.835273 Mg\n0.867907 0.933953 0.835273 Mg\n0.066047 0.933953 0.835273 Mg\n",
"nsites": 150,
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"elements": [
"Hf",
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],
"chemical_system": "Hf-Mg",
"density": 1.8367938706966997,
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"volume": 3435.301379597536,
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"formula_full": "Hf1 Mg149",
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"formula_anonymous": "AB149",
"energy": -251.32008135,
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"updated_at": "2021-11-28T01:36:41.238000Z",
"spacegroup": 187
},
{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 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"elements": [
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"density": 4.581003265354258,
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"volume_molar": 9.945709811493261,
"formula_full": "Ba40 Cr24 F144",
"formula_reduced": "Ba5Cr3F18",
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"energy": -1351.90093061,
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"energy_uncorrected": -1237.39693061,
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"updated_at": "2021-11-28T01:35:28.562000Z",
"spacegroup": 88
},
{
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},
{
"id": "mp-1206475",
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"structure_string": "La2 Ag1 Sb3\n1.0\n9.179092 0.000000 0.000000\n0.000000 9.179092 0.000000\n0.000000 0.000000 40.754130\nLa Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242859 La\n0.500000 0.500000 0.757141 La\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.690858 Sb\n0.500000 0.500000 0.309142 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"updated_at": "2021-11-28T01:36:43.438000Z",
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{
"id": "mp-1185585",
"created_at": "2022-09-04T14:40:29.087999Z",
"structure_string": "Mg149 Cr1\n1.0\n13.796230 -7.965261 0.000000\n-0.000000 15.930521 -0.000000\n0.000000 -0.000000 15.621059\nMg Cr\n149 1\ndirect\n0.398883 0.000042 -0.000000 Mg\n0.601159 0.000042 -0.000000 Mg\n0.804325 0.000401 -0.000000 Mg\n0.196076 0.000401 -0.000000 Mg\n0.196076 0.195675 -0.000000 Mg\n0.999599 0.195676 -0.000000 Mg\n0.399197 0.199598 -0.000000 Mg\n0.800402 0.199599 -0.000000 Mg\n0.599814 0.199628 -0.000000 Mg\n0.999958 0.398841 -0.000000 Mg\n0.398883 0.398841 -0.000000 Mg\n0.199583 0.399166 -0.000000 Mg\n0.800372 0.400186 -0.000000 Mg\n0.599814 0.400186 0.000000 Mg\n0.199893 0.599946 -0.000000 Mg\n0.400054 0.599947 -0.000000 Mg\n0.800402 0.600802 -0.000000 Mg\n0.999958 0.601117 0.000000 Mg\n0.601159 0.601117 -0.000000 Mg\n0.400054 0.800106 -0.000000 Mg\n0.199583 0.800417 -0.000000 Mg\n0.600834 0.800417 -0.000000 Mg\n0.999599 0.803924 -0.000000 Mg\n0.804325 0.803925 -0.000000 Mg\n0.065416 0.130833 0.162881 Mg\n0.065416 0.934583 0.162881 Mg\n0.869167 0.934584 0.162881 Mg\n0.265937 0.332623 0.166327 Mg\n0.066686 0.332624 0.166327 Mg\n0.066686 0.734063 0.166327 Mg\n0.667377 0.734063 0.166327 Mg\n0.667377 0.933314 0.166327 Mg\n0.265937 0.933314 0.166327 Mg\n0.466696 0.533303 0.166529 Mg\n0.066606 0.533303 0.166529 Mg\n0.466696 0.933394 0.166529 Mg\n0.666666 0.333333 0.166458 Mg\n0.666664 0.133426 0.166603 Mg\n0.466762 0.133426 0.166603 Mg\n0.866574 0.333336 0.166603 Mg\n0.466762 0.333336 0.166603 Mg\n0.866574 0.533238 0.166603 Mg\n0.666664 0.533239 0.166603 Mg\n0.266600 0.533201 0.166651 Mg\n0.266600 0.733399 0.166651 Mg\n0.466799 0.733400 0.166651 Mg\n0.866388 0.133612 0.166708 Mg\n0.267224 0.133612 0.166708 Mg\n0.866388 0.732776 0.166708 Mg\n0.000204 0.199645 0.332338 Mg\n0.199441 0.199645 0.332338 Mg\n0.000204 0.800559 0.332338 Mg\n0.800355 0.800560 0.332338 Mg\n0.800355 0.999796 0.332338 Mg\n0.199441 0.999796 0.332338 Mg\n0.000000 -0.000000 0.332927 Mg\n0.600192 0.000013 0.333154 Mg\n0.399821 0.000013 0.333154 Mg\n0.399821 0.399807 0.333154 Mg\n0.999987 0.399808 0.333154 Mg\n0.999987 0.600178 0.333154 Mg\n0.600192 0.600178 0.333154 Mg\n0.599855 0.199710 0.333236 Mg\n0.599855 0.400145 0.333236 Mg\n0.800290 0.400145 0.333236 Mg\n0.399867 0.199934 0.333360 Mg\n0.800066 0.199934 0.333360 Mg\n0.800066 0.600133 0.333360 Mg\n0.200055 0.400109 0.333394 Mg\n0.599891 0.799945 0.333394 Mg\n0.200055 0.799945 0.333394 Mg\n0.400075 0.599924 0.333435 Mg\n0.199848 0.599924 0.333435 Mg\n0.400075 0.800152 0.333435 Mg\n0.866740 0.133260 0.500000 Mg\n0.266519 0.133260 0.500000 Mg\n0.066742 0.133486 0.500000 Mg\n0.466888 0.133577 0.500000 Mg\n0.666688 0.133577 0.500000 Mg\n0.266531 0.333070 0.500000 Mg\n0.066539 0.333071 0.500000 Mg\n0.466888 0.333311 0.500000 Mg\n0.866423 0.333312 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.666688 0.533111 0.500000 Mg\n0.866423 0.533111 0.500000 Mg\n0.466828 0.533172 0.500000 Mg\n0.066345 0.533173 0.500000 Mg\n0.266597 0.533195 0.500000 Mg\n0.266597 0.733403 0.500000 Mg\n0.466805 0.733403 0.500000 Mg\n0.066539 0.733468 0.500000 Mg\n0.666930 0.733469 0.500000 Mg\n0.866740 0.733481 0.500000 Mg\n0.066742 0.933258 0.500000 Mg\n0.866514 0.933258 0.500000 Mg\n0.666930 0.933461 0.500000 Mg\n0.266531 0.933461 0.500000 Mg\n0.466828 0.933655 0.500000 Mg\n0.400075 0.599924 0.666565 Mg\n0.199848 0.599924 0.666565 Mg\n0.400075 0.800152 0.666565 Mg\n0.200055 0.400109 0.666606 Mg\n0.599891 0.799945 0.666606 Mg\n0.200055 0.799945 0.666606 Mg\n0.399867 0.199934 0.666640 Mg\n0.800066 0.199934 0.666640 Mg\n0.800066 0.600133 0.666640 Mg\n0.599855 0.199710 0.666764 Mg\n0.599855 0.400145 0.666764 Mg\n0.800290 0.400145 0.666764 Mg\n0.600192 0.000013 0.666846 Mg\n0.399821 0.000013 0.666846 Mg\n0.399821 0.399807 0.666846 Mg\n0.999987 0.399808 0.666846 Mg\n0.999987 0.600178 0.666846 Mg\n0.600192 0.600178 0.666846 Mg\n0.000000 -0.000000 0.667073 Mg\n0.000204 0.199645 0.667662 Mg\n0.199441 0.199645 0.667662 Mg\n0.000204 0.800559 0.667662 Mg\n0.800355 0.800560 0.667662 Mg\n0.800355 0.999796 0.667662 Mg\n0.199441 0.999796 0.667662 Mg\n0.866388 0.133612 0.833292 Mg\n0.267224 0.133612 0.833292 Mg\n0.866388 0.732776 0.833292 Mg\n0.266600 0.533201 0.833349 Mg\n0.266600 0.733399 0.833349 Mg\n0.466799 0.733400 0.833349 Mg\n0.666664 0.133426 0.833397 Mg\n0.466762 0.133426 0.833397 Mg\n0.866574 0.333336 0.833397 Mg\n0.466762 0.333336 0.833397 Mg\n0.866574 0.533238 0.833397 Mg\n0.666664 0.533239 0.833397 Mg\n0.666666 0.333333 0.833543 Mg\n0.466696 0.533303 0.833471 Mg\n0.066606 0.533303 0.833471 Mg\n0.466696 0.933394 0.833471 Mg\n0.265937 0.332623 0.833672 Mg\n0.066686 0.332624 0.833672 Mg\n0.066686 0.734063 0.833672 Mg\n0.667377 0.734063 0.833672 Mg\n0.667377 0.933314 0.833672 Mg\n0.265937 0.933314 0.833672 Mg\n0.065416 0.130833 0.837119 Mg\n0.065416 0.934583 0.837119 Mg\n0.869167 0.934584 0.837119 Mg\n0.000000 -0.000000 -0.000000 Cr\n",
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"density": 1.7767294463233638,
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{
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"structure_string": "Mo24 P2 O80\n1.0\n0.000000 11.973154 11.973154\n11.973154 0.000000 11.973154\n11.973154 11.973154 0.000000\nMo P O\n24 2 80\ndirect\n0.246126 0.039184 0.468563 Mo\n0.246126 0.246126 0.468563 Mo\n0.039184 0.246126 0.468563 Mo\n0.246126 0.468563 0.039184 Mo\n0.039184 0.468563 0.246126 Mo\n0.246126 0.468563 0.246126 Mo\n0.468563 0.246126 0.246126 Mo\n0.468563 0.039184 0.246126 Mo\n0.468563 0.246126 0.039184 Mo\n0.039184 0.246126 0.246126 Mo\n0.246126 0.246126 0.039184 Mo\n0.246126 0.039184 0.246126 Mo\n0.003874 0.210816 0.781437 Mo\n0.003874 0.003874 0.781437 Mo\n0.210816 0.003874 0.781437 Mo\n0.003874 0.781437 0.210816 Mo\n0.210816 0.781437 0.003874 Mo\n0.003874 0.781437 0.003874 Mo\n0.781437 0.003874 0.003874 Mo\n0.781437 0.210816 0.003874 Mo\n0.781437 0.003874 0.210816 Mo\n0.210816 0.003874 0.003874 Mo\n0.003874 0.003874 0.210816 Mo\n0.003874 0.210816 0.003874 Mo\n0.250000 0.250000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.212798 0.212798 0.361607 O\n0.212798 0.361607 0.212798 O\n0.361607 0.212798 0.212798 O\n0.212798 0.212798 0.212798 O\n0.037202 0.037202 0.888393 O\n0.037202 0.888393 0.037202 O\n0.888393 0.037202 0.037202 O\n0.037202 0.037202 0.037202 O\n0.376573 0.024748 0.222107 O\n0.376573 0.376573 0.222107 O\n0.024748 0.376573 0.222107 O\n0.376573 0.222107 0.024748 O\n0.024748 0.222107 0.376573 O\n0.376573 0.222107 0.376573 O\n0.222107 0.376573 0.376573 O\n0.222107 0.024748 0.376573 O\n0.222107 0.376573 0.024748 O\n0.024748 0.376573 0.376573 O\n0.376573 0.376573 0.024748 O\n0.376573 0.024748 0.376573 O\n0.873427 0.225252 0.027893 O\n0.873427 0.873427 0.027893 O\n0.225252 0.873427 0.027893 O\n0.873427 0.027893 0.225252 O\n0.225252 0.027893 0.873427 O\n0.873427 0.027893 0.873427 O\n0.027893 0.873427 0.873427 O\n0.027893 0.225252 0.873427 O\n0.027893 0.873427 0.225252 O\n0.225252 0.873427 0.873427 O\n0.873427 0.873427 0.225252 O\n0.873427 0.225252 0.873427 O\n0.108202 0.266400 0.517196 O\n0.108202 0.108202 0.517196 O\n0.266400 0.108202 0.517196 O\n0.108202 0.517196 0.266400 O\n0.266400 0.517196 0.108202 O\n0.108202 0.517196 0.108202 O\n0.517196 0.108202 0.108202 O\n0.517196 0.266400 0.108202 O\n0.517196 0.108202 0.266400 O\n0.266400 0.108202 0.108202 O\n0.108202 0.108202 0.266400 O\n0.108202 0.266400 0.108202 O\n0.141798 0.983600 0.732804 O\n0.141798 0.141798 0.732804 O\n0.983600 0.141798 0.732804 O\n0.141798 0.732804 0.983600 O\n0.983600 0.732804 0.141798 O\n0.141798 0.732804 0.141798 O\n0.732804 0.141798 0.141798 O\n0.732804 0.983600 0.141798 O\n0.732804 0.141798 0.983600 O\n0.983600 0.141798 0.141798 O\n0.141798 0.141798 0.983600 O\n0.141798 0.983600 0.141798 O\n0.258268 0.928159 0.555305 O\n0.258268 0.258268 0.555305 O\n0.928159 0.258268 0.555305 O\n0.258268 0.555305 0.928159 O\n0.928159 0.555305 0.258268 O\n0.258268 0.555305 0.258268 O\n0.555305 0.258268 0.258268 O\n0.555305 0.928159 0.258268 O\n0.555305 0.258268 0.928159 O\n0.928159 0.258268 0.258268 O\n0.258268 0.258268 0.928159 O\n0.258268 0.928159 0.258268 O\n0.991732 0.321841 0.694695 O\n0.991732 0.991732 0.694695 O\n0.321841 0.991732 0.694695 O\n0.991732 0.694695 0.321841 O\n0.321841 0.694695 0.991732 O\n0.991732 0.694695 0.991732 O\n0.694695 0.991732 0.991732 O\n0.694695 0.321841 0.991732 O\n0.694695 0.991732 0.321841 O\n0.321841 0.991732 0.991732 O\n0.991732 0.991732 0.321841 O\n0.991732 0.321841 0.991732 O\n",
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"elements": [
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"density": 1.76289533119896,
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"volume": 3432.856908259313,
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"formula_full": "Mo24 P2 O80",
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"spacegroup": 227
},
{
"id": "mp-1185555",
"created_at": "2022-09-04T14:47:32.660357Z",
"structure_string": "Mg149 Ru1\n1.0\n13.789038 -7.961109 0.000000\n0.000000 15.922217 0.000000\n0.000000 0.000000 15.635547\nMg Ru\n149 1\ndirect\n0.397431 0.000340 -0.000000 Mg\n0.602908 0.000340 -0.000000 Mg\n0.189639 0.001780 -0.000000 Mg\n0.812143 0.001780 -0.000000 Mg\n0.998219 0.187857 -0.000000 Mg\n0.189639 0.187858 -0.000000 Mg\n0.397778 0.198889 -0.000000 Mg\n0.801112 0.198889 -0.000000 Mg\n0.599742 0.199484 -0.000000 Mg\n0.198308 0.396618 -0.000000 Mg\n0.397431 0.397091 -0.000000 Mg\n0.999660 0.397091 -0.000000 Mg\n0.800515 0.400258 -0.000000 Mg\n0.599742 0.400259 -0.000000 Mg\n0.400198 0.599802 -0.000000 Mg\n0.199603 0.599802 -0.000000 Mg\n0.801112 0.602222 -0.000000 Mg\n0.602908 0.602568 -0.000000 Mg\n0.999660 0.602568 -0.000000 Mg\n0.400198 0.800396 -0.000000 Mg\n0.603383 0.801692 -0.000000 Mg\n0.198308 0.801692 -0.000000 Mg\n0.998219 0.810361 -0.000000 Mg\n0.812143 0.810361 -0.000000 Mg\n0.063021 0.126042 0.156624 Mg\n0.063021 0.936979 0.156624 Mg\n0.873958 0.936980 0.156624 Mg\n0.066034 0.330749 0.165392 Mg\n0.264714 0.330749 0.165392 Mg\n0.066034 0.735287 0.165392 Mg\n0.669252 0.735287 0.165392 Mg\n0.669252 0.933966 0.165392 Mg\n0.264714 0.933966 0.165392 Mg\n0.066564 0.533282 0.165998 Mg\n0.466718 0.533282 0.165998 Mg\n0.466718 0.933436 0.165998 Mg\n0.266358 0.532716 0.166228 Mg\n0.467284 0.733642 0.166228 Mg\n0.266358 0.733643 0.166228 Mg\n0.467206 0.133694 0.166703 Mg\n0.666488 0.133694 0.166703 Mg\n0.467206 0.333512 0.166703 Mg\n0.866306 0.333512 0.166703 Mg\n0.866306 0.532794 0.166703 Mg\n0.666488 0.532794 0.166703 Mg\n0.666667 0.333334 0.166706 Mg\n0.865544 0.134456 0.167205 Mg\n0.268912 0.134456 0.167205 Mg\n0.865544 0.731088 0.167205 Mg\n0.198580 0.198966 0.330916 Mg\n0.000386 0.198966 0.330916 Mg\n0.000386 0.801421 0.330916 Mg\n0.801035 0.801421 0.330916 Mg\n0.198580 0.999614 0.330916 Mg\n0.801035 0.999614 0.330916 Mg\n-0.000000 0.000000 0.331788 Mg\n0.399323 0.999836 0.332692 Mg\n0.600513 0.999837 0.332692 Mg\n0.000163 0.399486 0.332692 Mg\n0.399323 0.399486 0.332692 Mg\n0.600513 0.600677 0.332692 Mg\n0.000163 0.600677 0.332692 Mg\n0.199976 0.399953 0.333020 Mg\n0.600047 0.800024 0.333020 Mg\n0.199976 0.800024 0.333020 Mg\n0.199999 0.600000 0.333351 Mg\n0.400000 0.600000 0.333351 Mg\n0.400000 0.800001 0.333351 Mg\n0.599816 0.199633 0.333509 Mg\n0.599816 0.400184 0.333509 Mg\n0.800367 0.400184 0.333509 Mg\n0.800068 0.199931 0.333647 Mg\n0.399862 0.199931 0.333647 Mg\n0.800068 0.600138 0.333647 Mg\n0.266061 0.133030 0.500000 Mg\n0.866970 0.133030 0.500000 Mg\n0.066576 0.133152 0.500000 Mg\n0.466853 0.133470 0.500000 Mg\n0.666618 0.133470 0.500000 Mg\n0.266380 0.332688 0.500000 Mg\n0.066309 0.332688 0.500000 Mg\n0.866529 0.333382 0.500000 Mg\n0.466853 0.333382 0.500000 Mg\n0.666667 0.333334 0.500000 Mg\n0.266469 0.532938 0.500000 Mg\n0.466876 0.533123 0.500000 Mg\n0.066246 0.533124 0.500000 Mg\n0.866529 0.533147 0.500000 Mg\n0.666618 0.533148 0.500000 Mg\n0.467062 0.733531 0.500000 Mg\n0.266469 0.733531 0.500000 Mg\n0.066309 0.733620 0.500000 Mg\n0.667312 0.733620 0.500000 Mg\n0.866970 0.733940 0.500000 Mg\n0.066576 0.933424 0.500000 Mg\n0.866848 0.933424 0.500000 Mg\n0.466876 0.933754 0.500000 Mg\n0.266380 0.933691 0.500000 Mg\n0.667312 0.933691 0.500000 Mg\n0.800068 0.199931 0.666352 Mg\n0.399862 0.199931 0.666352 Mg\n0.800068 0.600138 0.666352 Mg\n0.599816 0.199633 0.666491 Mg\n0.599816 0.400184 0.666491 Mg\n0.800367 0.400184 0.666491 Mg\n0.199999 0.600000 0.666649 Mg\n0.400000 0.600000 0.666649 Mg\n0.400000 0.800001 0.666649 Mg\n0.199976 0.399953 0.666980 Mg\n0.600047 0.800024 0.666980 Mg\n0.199976 0.800024 0.666980 Mg\n0.399323 0.999836 0.667308 Mg\n0.600513 0.999837 0.667308 Mg\n0.000163 0.399486 0.667308 Mg\n0.399323 0.399486 0.667308 Mg\n0.600513 0.600677 0.667308 Mg\n0.000163 0.600677 0.667308 Mg\n-0.000000 0.000000 0.668211 Mg\n0.198580 0.198966 0.669084 Mg\n0.000386 0.198966 0.669084 Mg\n0.000386 0.801421 0.669084 Mg\n0.801035 0.801421 0.669084 Mg\n0.198580 0.999614 0.669084 Mg\n0.801035 0.999614 0.669084 Mg\n0.865544 0.134456 0.832796 Mg\n0.268912 0.134456 0.832796 Mg\n0.865544 0.731088 0.832796 Mg\n0.666667 0.333334 0.833295 Mg\n0.467206 0.133694 0.833297 Mg\n0.666488 0.133694 0.833297 Mg\n0.467206 0.333512 0.833297 Mg\n0.866306 0.333512 0.833297 Mg\n0.866306 0.532794 0.833297 Mg\n0.666488 0.532794 0.833297 Mg\n0.266358 0.532716 0.833772 Mg\n0.467284 0.733642 0.833772 Mg\n0.266358 0.733643 0.833772 Mg\n0.066564 0.533282 0.834003 Mg\n0.466718 0.533282 0.834003 Mg\n0.466718 0.933436 0.834003 Mg\n0.066034 0.330749 0.834608 Mg\n0.264714 0.330749 0.834608 Mg\n0.066034 0.735287 0.834608 Mg\n0.669252 0.735287 0.834608 Mg\n0.669252 0.933966 0.834608 Mg\n0.264714 0.933966 0.834608 Mg\n0.063021 0.126042 0.843376 Mg\n0.063021 0.936979 0.843376 Mg\n0.873958 0.936980 0.843376 Mg\n-0.000000 0.000000 -0.000000 Ru\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ru"
],
"chemical_system": "Mg-Ru",
"density": 1.800673476563753,
"density_atomic": 0.04369589837413511,
"volume": 3432.816478921267,
"volume_molar": 13.781936026207628,
"formula_full": "Mg149 Ru1",
"formula_reduced": "Mg149Ru",
"formula_anonymous": "AB149",
"energy": -251.2942928,
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"band_gap": 0.0644999999999997,
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"updated_at": "2021-11-28T01:38:15Z",
"spacegroup": 187
},
{
"id": "mp-1206461",
"created_at": "2022-09-04T14:43:17.196749Z",
"structure_string": "Sm2 Mn1 Sb3\n1.0\n9.242805 0.000000 0.000000\n0.000000 9.242805 0.000000\n0.000000 0.000000 40.179076\nSm Mn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242742 Sm\n0.500000 0.500000 0.757258 Sm\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.690696 Sb\n0.500000 0.500000 0.309304 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Sm",
"density": 0.3487703167120185,
"density_atomic": 0.0017480092405516398,
"volume": 3432.4761338827416,
"volume_molar": 344.51424055970796,
"formula_full": "Sm2 Mn1 Sb3",
"formula_reduced": "Sm2MnSb3",
"formula_anonymous": "AB2C3",
"energy": -16.660805110000002,
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"updated_at": "2021-11-28T01:36:13.237000Z",
"spacegroup": 123
},
{
"id": "mp-1185589",
"created_at": "2022-09-04T14:46:26.807921Z",
"structure_string": "Mg149 Nb1\n1.0\n13.802107 -7.968792 0.000005\n-0.000121 15.937375 -0.000006\n0.000003 -0.000006 15.603437\nMg Nb\n149 1\ndirect\n0.602506 0.000371 0.000001 Mg\n0.397864 0.000370 0.000000 Mg\n0.194419 0.194555 0.000001 Mg\n0.000131 0.194552 0.999998 Mg\n0.599727 0.199455 0.999998 Mg\n0.399877 0.199935 1.000000 Mg\n0.800059 0.199937 0.999999 Mg\n0.397864 0.397492 0.999999 Mg\n0.999628 0.397490 0.999999 Mg\n0.199675 0.399350 0.999999 Mg\n0.800546 0.400276 0.999996 Mg\n0.599726 0.400274 -0.000001 Mg\n0.199772 0.599886 0.000001 Mg\n0.400111 0.599887 0.000002 Mg\n0.800065 0.600126 0.000001 Mg\n0.602508 0.602136 0.000000 Mg\n0.999630 0.602135 0.000000 Mg\n0.199677 0.800326 -0.000000 Mg\n0.600649 0.800326 0.999999 Mg\n0.400111 0.800226 0.000000 Mg\n0.000136 0.805583 0.000002 Mg\n0.805450 0.805581 -0.000002 Mg\n0.194421 0.999868 0.000001 Mg\n0.805451 0.999868 0.000001 Mg\n0.064962 0.129921 0.161632 Mg\n0.870080 0.935041 0.161633 Mg\n0.064960 0.935040 0.161633 Mg\n0.266963 0.133482 0.165891 Mg\n0.866518 0.133480 0.165888 Mg\n0.866524 0.733043 0.165891 Mg\n0.066604 0.533303 0.166382 Mg\n0.466697 0.533304 0.166382 Mg\n0.466696 0.933393 0.166382 Mg\n0.266089 0.333196 0.166433 Mg\n0.067110 0.333201 0.166433 Mg\n0.666799 0.733908 0.166432 Mg\n0.067112 0.733912 0.166433 Mg\n0.666797 0.932887 0.166431 Mg\n0.266089 0.932891 0.166432 Mg\n0.666667 0.333334 0.166448 Mg\n0.666909 0.133320 0.166714 Mg\n0.466414 0.133321 0.166712 Mg\n0.466415 0.333093 0.166712 Mg\n0.866680 0.333092 0.166714 Mg\n0.866682 0.533589 0.166714 Mg\n0.666907 0.533590 0.166715 Mg\n0.266814 0.533630 0.166810 Mg\n0.466373 0.733188 0.166808 Mg\n0.266814 0.733187 0.166809 Mg\n0.199202 0.199503 0.331488 Mg\n0.000297 0.199503 0.331489 Mg\n0.000297 0.800795 0.331489 Mg\n0.800498 0.800795 0.331490 Mg\n0.199206 0.999706 0.331488 Mg\n0.800497 0.999701 0.331485 Mg\n0.600271 0.999961 0.333088 Mg\n0.399690 0.999962 0.333089 Mg\n0.000038 0.399730 0.333087 Mg\n0.399694 0.399728 0.333090 Mg\n0.600272 0.600310 0.333090 Mg\n0.000037 0.600307 0.333089 Mg\n0.599893 0.199788 0.333153 Mg\n0.599895 0.400107 0.333152 Mg\n0.800210 0.400105 0.333154 Mg\n0.999999 -0.000002 0.333581 Mg\n0.399797 0.199899 0.333465 Mg\n0.800103 0.199899 0.333468 Mg\n0.800102 0.600199 0.333470 Mg\n0.200150 0.400303 0.333716 Mg\n0.599697 0.799850 0.333719 Mg\n0.200152 0.799851 0.333717 Mg\n0.400022 0.599978 0.333581 Mg\n0.199958 0.599978 0.333582 Mg\n0.400019 0.800041 0.333581 Mg\n0.266274 0.133139 0.500001 Mg\n0.866864 0.133134 0.500000 Mg\n0.066654 0.133318 0.499999 Mg\n0.466926 0.133991 0.500002 Mg\n0.667064 0.133992 0.500000 Mg\n0.266511 0.332843 0.500000 Mg\n0.066328 0.332838 0.500000 Mg\n0.466927 0.332935 0.499999 Mg\n0.866009 0.332937 0.500001 Mg\n0.666667 0.333331 0.500000 Mg\n0.667064 0.533071 0.500001 Mg\n0.866013 0.533073 0.500002 Mg\n0.467188 0.532812 0.500002 Mg\n0.065623 0.532813 0.499999 Mg\n0.266469 0.532933 0.499999 Mg\n0.066331 0.733491 0.499999 Mg\n0.667160 0.733487 0.500000 Mg\n0.467069 0.733533 0.500002 Mg\n0.266464 0.733534 0.500001 Mg\n0.866865 0.733731 0.500001 Mg\n0.866685 0.933343 0.500003 Mg\n0.066660 0.933339 0.500000 Mg\n0.266510 0.933672 0.500001 Mg\n0.667160 0.933668 0.499999 Mg\n0.467187 0.934377 0.500001 Mg\n0.400019 0.599975 0.666420 Mg\n0.199958 0.599980 0.666420 Mg\n0.400022 0.800043 0.666417 Mg\n0.200153 0.400303 0.666282 Mg\n0.599696 0.799850 0.666283 Mg\n0.200153 0.799849 0.666286 Mg\n0.399794 0.199898 0.666531 Mg\n0.800103 0.199902 0.666532 Mg\n0.800102 0.600200 0.666532 Mg\n0.999999 0.999998 0.666415 Mg\n0.599893 0.199787 0.666844 Mg\n0.599896 0.400106 0.666845 Mg\n0.800212 0.400107 0.666846 Mg\n0.600272 0.999964 0.666911 Mg\n0.399694 0.999965 0.666911 Mg\n0.000035 0.399726 0.666910 Mg\n0.399695 0.399732 0.666911 Mg\n0.600270 0.600306 0.666910 Mg\n0.000036 0.600305 0.666913 Mg\n0.199205 0.199500 0.668509 Mg\n0.000297 0.199500 0.668514 Mg\n0.000294 0.800796 0.668511 Mg\n0.800497 0.800793 0.668512 Mg\n0.199208 0.999706 0.668512 Mg\n0.800496 0.999703 0.668511 Mg\n0.266817 0.533630 0.833190 Mg\n0.466372 0.733186 0.833191 Mg\n0.266813 0.733186 0.833191 Mg\n0.666906 0.133317 0.833287 Mg\n0.466412 0.133319 0.833286 Mg\n0.466414 0.333095 0.833288 Mg\n0.866682 0.333097 0.833286 Mg\n0.866683 0.533590 0.833284 Mg\n0.666907 0.533587 0.833285 Mg\n0.666667 0.333333 0.833553 Mg\n0.266091 0.333199 0.833568 Mg\n0.067110 0.333204 0.833570 Mg\n0.666798 0.733909 0.833566 Mg\n0.067108 0.733905 0.833566 Mg\n0.666797 0.932890 0.833565 Mg\n0.266093 0.932889 0.833568 Mg\n0.066606 0.533304 0.833618 Mg\n0.466695 0.533300 0.833618 Mg\n0.466695 0.933393 0.833619 Mg\n0.266960 0.133482 0.834108 Mg\n0.866519 0.133478 0.834107 Mg\n0.866521 0.733040 0.834106 Mg\n0.064961 0.129920 0.838364 Mg\n0.870080 0.935041 0.838366 Mg\n0.064964 0.935044 0.838366 Mg\n0.999985 0.999990 0.000006 Nb\n",
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"nelements": 2,
"elements": [
"Mg",
"Nb"
],
"chemical_system": "Mg-Nb",
"density": 1.7970143029644023,
"density_atomic": 0.04370294558908179,
"volume": 3432.262928233244,
"volume_molar": 13.779713652766915,
"formula_full": "Mg149 Nb1",
"formula_reduced": "Mg149Nb",
"formula_anonymous": "AB149",
"energy": -251.01078095,
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"band_gap": 0.1198999999999999,
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"total_magnetization": 2.3354901,
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"updated_at": "2021-11-28T01:37:35.140000Z",
"spacegroup": 187
}
]
}