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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=54",
"results": [
{
"id": "mp-684881",
"created_at": "2022-09-04T14:42:07.490936Z",
"structure_string": "Mn27 Sb26\n1.0\n9.955258 0.000000 0.000000\n-1.715037 10.635475 0.000000\n-4.629754 -4.664274 10.006698\nMn Sb\n27 26\ndirect\n0.002439 0.999410 0.998673 Mn\n0.461600 0.076165 0.230422 Mn\n0.501249 0.998481 0.999334 Mn\n0.923337 0.153179 0.461231 Mn\n0.960751 0.076862 0.227212 Mn\n0.421656 0.152660 0.460491 Mn\n0.384244 0.229895 0.693226 Mn\n0.848324 0.315427 0.926331 Mn\n0.885842 0.234229 0.691146 Mn\n0.309630 0.384959 0.154285 Mn\n0.348587 0.306805 0.923390 Mn\n0.808204 0.384316 0.154649 Mn\n0.767662 0.462900 0.385411 Mn\n0.226806 0.536791 0.614847 Mn\n0.265128 0.457961 0.380735 Mn\n0.691516 0.612715 0.843571 Mn\n0.729667 0.536906 0.616436 Mn\n0.156176 0.689999 0.080854 Mn\n0.194869 0.613649 0.845035 Mn\n0.617849 0.769729 0.309369 Mn\n0.652298 0.694361 0.075274 Mn\n0.073671 0.846524 0.538194 Mn\n0.116954 0.769123 0.309206 Mn\n0.534802 0.919950 0.765772 Mn\n0.576941 0.848879 0.541385 Mn\n0.763970 0.809762 0.757327 Mn\n0.038500 0.925502 0.772814 Mn\n0.647225 0.040162 0.449137 Sb\n0.817420 0.057487 0.784987 Sb\n0.108576 0.117061 0.679921 Sb\n0.277052 0.114446 0.013386 Sb\n0.572290 0.192621 0.910243 Sb\n0.738031 0.190834 0.244324 Sb\n0.032260 0.270549 0.138313 Sb\n0.198218 0.265968 0.473964 Sb\n0.492955 0.346329 0.371753 Sb\n0.658145 0.344004 0.703681 Sb\n0.953845 0.423384 0.601356 Sb\n0.125392 0.421624 0.935920 Sb\n0.416749 0.499872 0.831543 Sb\n0.583915 0.498630 0.165585 Sb\n0.876926 0.580782 0.065466 Sb\n0.043608 0.575596 0.397263 Sb\n0.342720 0.655655 0.297631 Sb\n0.489132 0.641453 0.619103 Sb\n0.800088 0.734764 0.532236 Sb\n0.980841 0.722797 0.865977 Sb\n0.260031 0.808997 0.755848 Sb\n0.428753 0.806046 0.090435 Sb\n0.725092 0.883672 0.980542 Sb\n0.892593 0.885212 0.320730 Sb\n0.185780 0.962008 0.218296 Sb\n0.352510 0.960600 0.552148 Sb\n",
"nsites": 53,
"nelements": 2,
"elements": [
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb",
"density": 7.286460033331779,
"density_atomic": 0.05002368325830862,
"volume": 1059.4981526314746,
"volume_molar": 12.038579264352272,
"formula_full": "Mn27 Sb26",
"formula_reduced": "Mn27Sb26",
"formula_anonymous": "A26B27",
"energy": -360.62591942,
"energy_per_atom": -6.804262630566038,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.63391942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 82.261977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.107000Z",
"spacegroup": 1
},
{
"id": "mp-1173621",
"created_at": "2022-09-04T14:46:39.598420Z",
"structure_string": "Nd20 Mn20 O59\n1.0\n9.441100 0.000000 0.000000\n3.050691 10.748838 0.000000\n3.136601 2.892799 12.326659\nNd Mn O\n20 20 59\ndirect\n0.857807 0.891961 0.017939 Nd\n0.828256 0.419982 0.077841 Nd\n0.259615 0.491545 0.216650 Nd\n0.228923 0.021797 0.276889 Nd\n0.571075 0.178963 0.123161 Nd\n0.658901 0.091353 0.415806 Nd\n0.541024 0.708957 0.182417 Nd\n0.629796 0.622792 0.475632 Nd\n0.972212 0.779333 0.322439 Nd\n0.059909 0.689489 0.615941 Nd\n0.943009 0.308764 0.382736 Nd\n0.025202 0.218862 0.675947 Nd\n0.367489 0.382341 0.522889 Nd\n0.449303 0.300245 0.820269 Nd\n0.340985 0.907910 0.583316 Nd\n0.432368 0.821496 0.875309 Nd\n0.785792 0.962940 0.724651 Nd\n0.742180 0.506998 0.783426 Nd\n0.169316 0.580475 0.924259 Nd\n0.141425 0.108573 0.982741 Nd\n0.201026 0.800186 0.099259 Mn\n0.499953 0.500250 0.000523 Mn\n0.600172 0.399667 0.301510 Mn\n0.900190 0.099850 0.199528 Mn\n0.199413 0.299992 0.100741 Mn\n0.500762 0.001616 0.998440 Mn\n0.999823 0.998859 0.499215 Mn\n0.600253 0.900333 0.299251 Mn\n0.300842 0.701007 0.399068 Mn\n0.398913 0.601099 0.700430 Mn\n0.901134 0.599656 0.199791 Mn\n0.701925 0.305269 0.598723 Mn\n0.000680 0.501981 0.497948 Mn\n0.798616 0.198999 0.899308 Mn\n0.300765 0.199603 0.401351 Mn\n0.100013 0.899187 0.801838 Mn\n0.393242 0.099062 0.701908 Mn\n0.700715 0.799278 0.599084 Mn\n0.799137 0.697394 0.903267 Mn\n0.098550 0.400711 0.799893 Mn\n0.394296 0.857388 0.056283 O\n0.790710 0.659734 0.079353 O\n0.549975 0.499396 0.159291 O\n0.795675 0.454701 0.259257 O\n0.076827 0.470945 0.105095 O\n0.319660 0.632693 0.024387 O\n0.016505 0.232942 0.118183 O\n0.383540 0.366423 0.080320 O\n0.949130 0.100127 0.359726 O\n0.190817 0.259990 0.278900 O\n0.322020 0.129108 0.094251 O\n0.080999 0.967788 0.175566 O\n0.194164 0.054460 0.459902 O\n0.477331 0.071095 0.305327 O\n0.719582 0.232242 0.224417 O\n0.851083 0.100766 0.040539 O\n0.609182 0.940387 0.120942 O\n0.417208 0.833963 0.318579 O\n0.783784 0.966383 0.280632 O\n0.349370 0.699212 0.559891 O\n0.590185 0.860486 0.479825 O\n0.723040 0.729203 0.295000 O\n0.481272 0.567717 0.376402 O\n0.006194 0.744603 0.140679 O\n0.595378 0.653874 0.658695 O\n0.120333 0.833620 0.422987 O\n0.877088 0.673566 0.503980 O\n0.252228 0.701119 0.239514 O\n0.011028 0.540310 0.319187 O\n0.821786 0.438933 0.515168 O\n0.182899 0.568165 0.479205 O\n0.990392 0.460189 0.679185 O\n0.742667 0.295216 0.756880 O\n0.874192 0.157197 0.583631 O\n0.122092 0.327236 0.495925 O\n0.406655 0.343752 0.342003 O\n0.994420 0.255437 0.856016 O\n0.510957 0.427821 0.630000 O\n0.285101 0.276377 0.705550 O\n0.650077 0.299486 0.445678 O\n0.410763 0.139443 0.525734 O\n0.208445 0.030700 0.718857 O\n0.150410 0.899951 0.959194 O\n0.397041 0.065193 0.871779 O\n0.535944 0.931665 0.695937 O\n0.283779 0.768379 0.775121 O\n0.806099 0.943689 0.539753 O\n0.677384 0.869464 0.906171 O\n0.917034 0.031221 0.826188 O\n0.049183 0.896722 0.640143 O\n0.811457 0.738193 0.720250 O\n0.616625 0.633239 0.917739 O\n0.981555 0.767153 0.879821 O\n0.921672 0.527719 0.896108 O\n0.680729 0.367875 0.974681 O\n0.203343 0.546255 0.743365 O\n0.448136 0.502379 0.841844 O\n0.206773 0.341363 0.922152 O\n0.602307 0.147335 0.940696 O\n",
"nsites": 99,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 6.541118337171066,
"density_atomic": 0.07914175877356767,
"volume": 1250.9198877327037,
"volume_molar": 7.609308730716909,
"formula_full": "Nd20 Mn20 O59",
"formula_reduced": "Nd20Mn20O59",
"formula_anonymous": "A20B20C59",
"energy": -862.7119287899999,
"energy_per_atom": -8.714261906969696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.81892879,
"band_gap": 0.0202999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 82.0074487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.037000Z",
"spacegroup": 1
},
{
"id": "mp-530875",
"created_at": "2022-09-04T14:46:07.677184Z",
"structure_string": "Pr24 Mn22 O72\n1.0\n11.037015 -0.034667 0.000000\n5.500851 5.643084 0.000000\n0.000000 0.000000 23.440350\nPr Mn O\n24 22 72\ndirect\n0.029733 0.451579 0.586012 Pr\n0.009238 0.447814 0.245880 Pr\n0.016388 0.456313 0.915631 Pr\n0.474916 0.040184 0.085025 Pr\n0.472365 0.043164 0.415707 Pr\n0.453414 0.079647 0.744127 Pr\n0.025084 0.959816 0.248308 Pr\n0.027635 0.956836 0.917627 Pr\n0.046586 0.920353 0.589206 Pr\n0.509238 0.447814 0.587453 Pr\n0.529733 0.451579 0.247321 Pr\n0.516388 0.456313 0.917703 Pr\n0.490762 0.552186 0.087453 Pr\n0.483612 0.543687 0.417703 Pr\n0.470267 0.548421 0.747321 Pr\n0.953414 0.079647 0.089206 Pr\n0.972365 0.043164 0.417627 Pr\n0.974916 0.040184 0.748308 Pr\n0.546586 0.920353 0.244127 Pr\n0.527635 0.956836 0.915707 Pr\n0.525084 0.959816 0.585025 Pr\n0.970267 0.548421 0.086012 Pr\n0.983612 0.543687 0.415631 Pr\n0.990762 0.552186 0.745880 Pr\n0.250000 -0.000000 0.166667 Mn\n0.247728 0.004536 0.000440 Mn\n0.252272 0.995464 0.332893 Mn\n0.250821 0.001692 0.832923 Mn\n0.250000 -0.000000 0.666667 Mn\n0.250000 0.500000 0.166667 Mn\n0.251316 0.496117 0.330843 Mn\n0.248684 0.503883 0.002490 Mn\n0.248267 0.504350 0.835055 Mn\n0.251733 0.495650 0.498278 Mn\n0.750000 -0.000000 0.666667 Mn\n0.747728 0.004536 0.832893 Mn\n0.750821 0.001692 0.000410 Mn\n0.750000 -0.000000 0.166667 Mn\n0.749179 0.998308 0.332923 Mn\n0.249179 0.998308 0.500410 Mn\n0.748267 0.504350 0.998278 Mn\n0.751316 0.496117 0.502490 Mn\n0.751733 0.495650 0.335055 Mn\n0.748684 0.503883 0.830843 Mn\n0.750000 0.500000 0.666667 Mn\n0.752272 0.995464 0.500440 Mn\n0.018442 0.189766 0.180247 O\n0.007849 0.199494 0.516097 O\n0.006186 0.207484 0.848646 O\n0.005404 0.205269 0.320357 O\n0.004805 0.197752 0.653040 O\n0.000448 0.217920 0.984156 O\n0.286272 0.011853 0.250127 O\n0.279102 0.025015 0.584038 O\n0.280111 0.022627 0.917407 O\n0.210199 0.294390 0.015866 O\n0.204061 0.299473 0.152761 O\n0.215138 0.285837 0.348297 O\n0.214509 0.284682 0.483224 O\n0.208783 0.294462 0.819636 O\n0.205071 0.276203 0.680059 O\n0.190236 0.527830 0.249249 O\n0.197092 0.522830 0.917425 O\n0.215396 0.502298 0.575985 O\n0.309764 0.472170 0.084084 O\n0.302908 0.477170 0.415909 O\n0.284604 0.497702 0.757348 O\n0.507849 0.199494 0.317237 O\n0.504805 0.197752 0.180293 O\n0.506186 0.207484 0.984687 O\n0.518442 0.189766 0.653086 O\n0.505404 0.205269 0.512977 O\n0.500448 0.217920 0.849177 O\n0.289801 0.705610 0.317468 O\n0.295939 0.700527 0.180572 O\n0.291217 0.705538 0.513698 O\n0.285491 0.715318 0.850109 O\n0.284862 0.714163 0.985036 O\n0.294929 0.723796 0.653274 O\n0.219889 0.977373 0.415927 O\n0.213728 0.988147 0.083206 O\n0.220898 0.974985 0.749295 O\n0.779102 0.025015 0.249295 O\n0.786272 0.011853 0.583206 O\n0.780111 0.022627 0.915927 O\n0.708783 0.294462 0.013698 O\n0.714509 0.284682 0.350109 O\n0.704061 0.299473 0.680572 O\n0.715138 0.285837 0.485036 O\n0.705071 0.276203 0.153274 O\n0.710199 0.294390 0.817468 O\n0.481558 0.810234 0.153086 O\n0.499552 0.782080 0.349177 O\n0.493814 0.792516 0.484687 O\n0.495195 0.802248 0.680293 O\n0.492151 0.800506 0.817237 O\n0.494596 0.794731 0.012977 O\n0.715396 0.502298 0.257348 O\n0.690236 0.527830 0.584084 O\n0.697092 0.522830 0.915909 O\n0.784604 0.497702 0.075985 O\n0.802908 0.477170 0.417425 O\n0.809764 0.472170 0.749249 O\n0.789801 0.705610 0.515866 O\n0.791217 0.705538 0.319636 O\n0.795939 0.700527 0.652761 O\n0.794929 0.723796 0.180059 O\n0.784862 0.714163 0.848297 O\n0.785491 0.715318 0.983224 O\n0.719889 0.977373 0.417407 O\n0.720898 0.974985 0.084038 O\n0.713728 0.988147 0.750127 O\n0.992151 0.800506 0.016097 O\n0.995195 0.802248 0.153040 O\n0.993814 0.792516 0.348646 O\n0.999552 0.782080 0.484156 O\n0.981558 0.810234 0.680247 O\n0.994596 0.794731 0.820357 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr",
"density": 6.5114977332408825,
"density_atomic": 0.0805790369473218,
"volume": 1464.4007234430214,
"volume_molar": 7.47358244544043,
"formula_full": "Pr24 Mn22 O72",
"formula_reduced": "Pr12Mn11O36",
"formula_anonymous": "A11B12C36",
"energy": -1017.71838027,
"energy_per_atom": -8.62473203618644,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -931.55838027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 82.0004157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.080000Z",
"spacegroup": 14
},
{
"id": "mp-758400",
"created_at": "2022-09-04T14:46:38.477573Z",
"structure_string": "Mn10 Fe8 O24\n1.0\n6.111317 0.000000 0.000000\n-0.034661 6.126539 0.000000\n-2.984773 -2.959585 13.019998\nMn Fe O\n10 8 24\ndirect\n0.000338 0.498950 0.998610 Mn\n0.794003 0.040908 0.085006 Mn\n0.166941 0.169313 0.333947 Mn\n0.335565 0.831642 0.167582 Mn\n0.448172 0.709526 0.415242 Mn\n0.536828 0.291193 0.584037 Mn\n0.885907 0.627306 0.250350 Mn\n0.126145 0.378145 0.750488 Mn\n0.330691 0.831821 0.665863 Mn\n0.206994 0.954350 0.914753 Mn\n0.503536 0.495513 0.999573 Fe\n0.335674 0.333762 0.167929 Fe\n0.997642 0.500682 0.499076 Fe\n0.666578 0.167325 0.333651 Fe\n0.999062 0.002367 0.499772 Fe\n0.665536 0.166211 0.832904 Fe\n0.830130 0.836735 0.668282 Fe\n0.667885 0.662221 0.832475 Fe\n0.105412 0.103099 0.183908 O\n0.244822 0.281659 0.009048 O\n0.546768 0.076090 0.167524 O\n0.254275 0.725476 0.009290 O\n0.125626 0.591225 0.165237 O\n0.087064 0.048745 0.658070 O\n0.563246 0.564870 0.158502 O\n0.397958 0.388211 0.325672 O\n0.220837 0.245376 0.486719 O\n0.084156 0.609783 0.656100 O\n0.230671 0.758455 0.514254 O\n0.572087 0.043451 0.665213 O\n0.783505 0.250450 0.500943 O\n0.940180 0.400238 0.343814 O\n0.394761 0.941182 0.326723 O\n0.780742 0.753529 0.506033 O\n0.573822 0.616297 0.672147 O\n0.440626 0.438540 0.847266 O\n0.940605 0.946831 0.344267 O\n0.888174 0.423527 0.833402 O\n0.754716 0.281744 0.999089 O\n0.425838 0.901471 0.816329 O\n0.757012 0.717105 0.991633 O\n0.889466 0.894676 0.819280 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.701180425501415,
"density_atomic": 0.08615656166717656,
"volume": 487.48463480061235,
"volume_molar": 6.989764497872576,
"formula_full": "Mn10 Fe8 O24",
"formula_reduced": "Mn5(FeO3)4",
"formula_anonymous": "A4B5C12",
"energy": -355.22261622,
"energy_per_atom": -8.45768133857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -304.00661622,
"band_gap": 0.3225000000000002,
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"is_magnetic": true,
"total_magnetization": 82.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.975000Z",
"spacegroup": 1
},
{
"id": "mp-530455",
"created_at": "2022-09-04T14:42:52.276209Z",
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{
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{
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"structure_string": "Li23 Mn20 As20\n1.0\n4.436722 0.000000 0.000000\n0.000000 4.436722 0.000000\n0.000000 0.000000 55.408413\nLi Mn As\n23 20 20\ndirect\n0.000000 0.500000 0.050441 Li\n0.000000 0.500000 0.149981 Li\n0.000000 0.500000 0.249952 Li\n0.000000 0.500000 0.449967 Li\n0.000000 0.500000 0.649080 Li\n0.000000 0.500000 0.750026 Li\n0.000000 0.500000 0.850975 Li\n0.000000 0.000000 0.826041 Li\n0.500000 0.000000 0.050441 Li\n0.500000 0.000000 0.249952 Li\n0.500000 0.000000 0.149981 Li\n0.500000 0.000000 0.350024 Li\n0.500000 0.000000 0.550011 Li\n0.500000 0.000000 0.449967 Li\n0.500000 0.000000 0.750026 Li\n0.500000 0.000000 0.649080 Li\n0.500000 0.500000 0.673993 Li\n0.500000 0.000000 0.850975 Li\n0.500000 0.000000 0.948833 Li\n0.500000 0.500000 0.973773 Li\n0.000000 0.500000 0.350024 Li\n0.000000 0.500000 0.550011 Li\n0.000000 0.500000 0.948833 Li\n0.000000 0.500000 0.001272 Mn\n0.000000 0.500000 0.100059 Mn\n0.000000 0.500000 0.199978 Mn\n0.000000 0.500000 0.300065 Mn\n0.000000 0.500000 0.399996 Mn\n0.000000 0.500000 0.499960 Mn\n0.000000 0.500000 0.599728 Mn\n0.000000 0.500000 0.798752 Mn\n0.000000 0.500000 0.899929 Mn\n0.500000 0.000000 0.001272 Mn\n0.500000 0.000000 0.199978 Mn\n0.500000 0.000000 0.100059 Mn\n0.500000 0.000000 0.399996 Mn\n0.500000 0.000000 0.300065 Mn\n0.500000 0.000000 0.499960 Mn\n0.500000 0.000000 0.701300 Mn\n0.500000 0.000000 0.599728 Mn\n0.500000 0.000000 0.899929 Mn\n0.500000 0.000000 0.798752 Mn\n0.000000 0.500000 0.701300 Mn\n0.000000 0.000000 0.077469 As\n0.000000 0.000000 0.177035 As\n0.000000 0.000000 0.277070 As\n0.000000 0.000000 0.576956 As\n0.000000 0.000000 0.775382 As\n0.000000 0.000000 0.876768 As\n0.500000 0.500000 0.024884 As\n0.500000 0.500000 0.122679 As\n0.500000 0.500000 0.222953 As\n0.500000 0.500000 0.422911 As\n0.500000 0.500000 0.322945 As\n0.500000 0.500000 0.522906 As\n0.500000 0.500000 0.623020 As\n0.500000 0.500000 0.823172 As\n0.500000 0.500000 0.923111 As\n0.500000 0.500000 0.724712 As\n0.000000 0.000000 0.377070 As\n0.000000 0.000000 0.477077 As\n0.000000 0.000000 0.676790 As\n0.000000 0.000000 0.976623 As\n",
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"id": "mp-704145",
"created_at": "2022-09-04T14:42:19.618457Z",
"structure_string": "Li16 Mn16 S24 O96\n1.0\n8.818816 0.000000 0.000000\n0.000000 8.921616 0.000000\n0.000000 0.000000 24.495273\nLi Mn S O\n16 16 24 96\ndirect\n0.962479 0.377338 0.708907 Li\n0.537521 0.622662 0.208907 Li\n0.462479 0.377338 0.791093 Li\n0.143768 0.568649 0.509345 Li\n0.643768 0.568649 0.990655 Li\n0.856232 0.431351 0.490655 Li\n0.962479 0.122662 0.208907 Li\n0.856232 0.068649 0.990655 Li\n0.462479 0.122662 0.291093 Li\n0.643768 0.931351 0.490655 Li\n0.356232 0.068649 0.509345 Li\n0.037521 0.877338 0.791093 Li\n0.143768 0.931351 0.009345 Li\n0.037521 0.622662 0.291093 Li\n0.356232 0.431351 0.009345 Li\n0.537521 0.877338 0.708907 Li\n0.499166 0.902870 0.065764 Mn\n0.999166 0.597130 0.934236 Mn\n0.501426 0.705299 0.821984 Mn\n0.998574 0.205299 0.821984 Mn\n0.001426 0.705299 0.678016 Mn\n0.500834 0.097130 0.934236 Mn\n0.500834 0.402870 0.434236 Mn\n0.998574 0.294701 0.321984 Mn\n0.498574 0.294701 0.178016 Mn\n0.501426 0.794701 0.321984 Mn\n0.001426 0.794701 0.178016 Mn\n0.000834 0.097130 0.565764 Mn\n0.499166 0.597130 0.565764 Mn\n0.498574 0.205299 0.678016 Mn\n0.000834 0.402870 0.065764 Mn\n0.999166 0.902870 0.434236 Mn\n0.806136 0.907165 0.884061 S\n0.193864 0.092835 0.115939 S\n0.144490 0.552870 0.798799 S\n0.855510 0.052870 0.701201 S\n0.648963 0.246844 0.551801 S\n0.355510 0.052870 0.798799 S\n0.806136 0.592835 0.384061 S\n0.193864 0.407165 0.615939 S\n0.355510 0.447130 0.298799 S\n0.644490 0.552870 0.701201 S\n0.144490 0.947130 0.298799 S\n0.648963 0.253156 0.051801 S\n0.851037 0.753156 0.051801 S\n0.351037 0.746844 0.948199 S\n0.306136 0.592835 0.115939 S\n0.148963 0.253156 0.448199 S\n0.693864 0.407165 0.884061 S\n0.693864 0.092835 0.384061 S\n0.351037 0.753156 0.448199 S\n0.148963 0.246844 0.948199 S\n0.855510 0.447130 0.201201 S\n0.306136 0.907165 0.615939 S\n0.644490 0.947130 0.201201 S\n0.851037 0.746844 0.551801 S\n0.405981 0.810525 0.583114 O\n0.094318 0.678234 0.762246 O\n0.905981 0.810525 0.916886 O\n0.141263 0.231711 0.388691 O\n0.915564 0.886522 0.524491 O\n0.641263 0.231711 0.111309 O\n0.065463 0.111541 0.965463 O\n0.313413 0.543538 0.797616 O\n0.358737 0.768289 0.888691 O\n0.419006 0.591492 0.277994 O\n0.580994 0.408508 0.722006 O\n0.810092 0.263407 0.033144 O\n0.415564 0.613478 0.475509 O\n0.689908 0.736593 0.533144 O\n0.594019 0.310525 0.916886 O\n0.098200 0.011372 0.156925 O\n0.584436 0.386522 0.524491 O\n0.919006 0.908508 0.722006 O\n0.858737 0.768289 0.611309 O\n0.410539 0.415507 0.354249 O\n0.565463 0.388459 0.034537 O\n0.401800 0.511372 0.156925 O\n0.310092 0.236593 0.966856 O\n0.080994 0.408508 0.777994 O\n0.813413 0.956462 0.202384 O\n0.810588 0.178297 0.354682 O\n0.310588 0.321703 0.645318 O\n0.233585 0.482389 0.077772 O\n0.186587 0.043538 0.797616 O\n0.858737 0.731711 0.111309 O\n0.584436 0.113478 0.024491 O\n0.084436 0.386522 0.975509 O\n0.905682 0.178234 0.737754 O\n0.089461 0.584493 0.854249 O\n0.934537 0.611541 0.534537 O\n0.733585 0.482389 0.422228 O\n0.094318 0.821766 0.262246 O\n0.094019 0.189475 0.083114 O\n0.901800 0.988628 0.843075 O\n0.434537 0.888459 0.465463 O\n0.901800 0.511372 0.343075 O\n0.094019 0.310525 0.583114 O\n0.689908 0.763407 0.033144 O\n0.189412 0.678297 0.145318 O\n0.401800 0.988628 0.656925 O\n0.089461 0.915507 0.354249 O\n0.589461 0.915507 0.145751 O\n0.810092 0.236593 0.533144 O\n0.065463 0.388459 0.465463 O\n0.405682 0.321766 0.262246 O\n0.141263 0.268289 0.888691 O\n0.310588 0.178297 0.145318 O\n0.084436 0.113478 0.475509 O\n0.919006 0.591492 0.222006 O\n0.080994 0.091492 0.277994 O\n0.358737 0.731711 0.388691 O\n0.733585 0.017611 0.922228 O\n0.405682 0.178234 0.762246 O\n0.689412 0.678297 0.354682 O\n0.689412 0.821703 0.854682 O\n0.813413 0.543538 0.702384 O\n0.905981 0.689475 0.416886 O\n0.310092 0.263407 0.466856 O\n0.905682 0.321766 0.237754 O\n0.313413 0.956462 0.297616 O\n0.915564 0.613478 0.024491 O\n0.594019 0.189475 0.416886 O\n0.686587 0.456462 0.202384 O\n0.910539 0.084493 0.645751 O\n0.405981 0.689475 0.083114 O\n0.419006 0.908508 0.777994 O\n0.266415 0.517611 0.577772 O\n0.189412 0.821703 0.645318 O\n0.266415 0.982389 0.077772 O\n0.098200 0.488628 0.656925 O\n0.189908 0.763407 0.466856 O\n0.598200 0.488628 0.843075 O\n0.641263 0.268289 0.611309 O\n0.766415 0.982389 0.422228 O\n0.594318 0.678234 0.737754 O\n0.189908 0.736593 0.966856 O\n0.598200 0.011372 0.343075 O\n0.686587 0.043538 0.702384 O\n0.766415 0.517611 0.922228 O\n0.810588 0.321703 0.854682 O\n0.580994 0.091492 0.222006 O\n0.415564 0.886522 0.975509 O\n0.589461 0.584493 0.645751 O\n0.410539 0.084493 0.854249 O\n0.565463 0.111541 0.534537 O\n0.186587 0.456462 0.297616 O\n0.910539 0.415507 0.145751 O\n0.934537 0.888459 0.034537 O\n0.233585 0.017611 0.577772 O\n0.434537 0.611541 0.965463 O\n0.594318 0.821766 0.237754 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.839508458251702,
"density_atomic": 0.07886921094989498,
"volume": 1927.2412918719888,
"volume_molar": 7.63560416982721,
"formula_full": "Li16 Mn16 S24 O96",
"formula_reduced": "Li2Mn2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1077.54806718,
"energy_per_atom": -7.0891320209210535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.90806718,
"band_gap": 4.4239,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0755328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.334000Z",
"spacegroup": 61
}
]
}