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{
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"results": [
{
"id": "mp-758084",
"created_at": "2022-09-04T14:41:36.120874Z",
"structure_string": "Mn2 Fe3 Co1 P6 O24\n1.0\n7.366598 -4.300791 0.000000\n7.366598 4.300791 0.000000\n4.855696 0.000000 7.013257\nMn Fe Co P O\n2 3 1 6 24\ndirect\n0.999849 0.999849 0.999849 Mn\n0.500255 0.500255 0.500255 Mn\n0.646188 0.646188 0.646188 Fe\n0.856058 0.856058 0.856058 Fe\n0.355202 0.355202 0.355202 Fe\n0.140815 0.140815 0.140815 Co\n0.958345 0.249432 0.536642 P\n0.536642 0.958345 0.249432 P\n0.249432 0.536642 0.958345 P\n0.754424 0.454364 0.047218 P\n0.454364 0.047218 0.754424 P\n0.047218 0.754424 0.454364 P\n0.500073 0.109631 0.320704 O\n0.320704 0.500073 0.109631 O\n0.109631 0.320704 0.500073 O\n0.943913 0.089502 0.735673 O\n0.994881 0.185448 0.379106 O\n0.758435 0.410266 0.555002 O\n0.735673 0.943913 0.089502 O\n0.555002 0.758435 0.410266 O\n0.818544 0.611373 0.007468 O\n0.410266 0.555002 0.758435 O\n0.917542 0.255223 0.062432 O\n0.611373 0.007468 0.818544 O\n0.379106 0.994881 0.185448 O\n0.089502 0.735673 0.943913 O\n0.593119 0.437260 0.245324 O\n0.185448 0.379106 0.994881 O\n0.437260 0.245324 0.593119 O\n0.255223 0.062432 0.917542 O\n0.245324 0.593119 0.437260 O\n0.007468 0.818544 0.611373 O\n0.062432 0.917542 0.255223 O\n0.890708 0.690347 0.489236 O\n0.690347 0.489236 0.890708 O\n0.489236 0.890708 0.690347 O\n",
"nsites": 36,
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"elements": [
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"Co",
"P",
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],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.3860619277564052,
"density_atomic": 0.08100977804168925,
"volume": 444.39079911407333,
"volume_molar": 7.433844290871758,
"formula_full": "Mn2 Fe3 Co1 P6 O24",
"formula_reduced": "Mn2Fe3Co(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.01292484,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.808000Z",
"spacegroup": 146
},
{
"id": "mp-1247598",
"created_at": "2022-09-04T14:48:29.432539Z",
"structure_string": "Sr1 Ca7 Mn7 Cr1 O22\n1.0\n7.718789 -0.047866 0.007240\n-0.047866 7.718789 0.007240\n0.007101 0.007101 7.665416\nSr Ca Mn Cr O\n1 7 7 1 22\ndirect\n0.251222 0.251222 0.230293 Sr\n0.252345 0.252345 0.740215 Ca\n0.250844 0.750112 0.241339 Ca\n0.249757 0.747929 0.732434 Ca\n0.750112 0.250844 0.241339 Ca\n0.747929 0.249757 0.732434 Ca\n0.748862 0.748862 0.250676 Ca\n0.750444 0.750444 0.703257 Ca\n0.000539 0.000539 0.506703 Mn\n0.994308 0.505679 0.003894 Mn\n0.999047 0.501022 0.495726 Mn\n0.505679 0.994308 0.003894 Mn\n0.501022 0.999047 0.495726 Mn\n0.506854 0.506854 0.986171 Mn\n0.501281 0.501281 0.508028 Mn\n0.991839 0.991839 0.988067 Cr\n0.958980 0.958980 0.757574 O\n0.030468 0.470513 0.252000 O\n0.965413 0.533921 0.751716 O\n0.470513 0.030468 0.252000 O\n0.533921 0.965413 0.751716 O\n0.539145 0.539145 0.750027 O\n0.239168 0.995728 0.992899 O\n0.249310 0.999441 0.532254 O\n0.254533 0.504454 0.982972 O\n0.252233 0.501062 0.526986 O\n0.760643 0.000726 0.058931 O\n0.755225 0.003247 0.456554 O\n0.742966 0.498416 0.056872 O\n0.744999 0.497326 0.454916 O\n0.995728 0.239168 0.992899 O\n0.999441 0.249310 0.532254 O\n0.000726 0.760643 0.058931 O\n0.003247 0.755225 0.456554 O\n0.504454 0.254533 0.982972 O\n0.501062 0.252233 0.526986 O\n0.498416 0.742966 0.056872 O\n0.497326 0.744999 0.454916 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.2058999638479975,
"density_atomic": 0.08320836527718127,
"volume": 456.6848522190709,
"volume_molar": 7.237422271113272,
"formula_full": "Sr1 Ca7 Mn7 Cr1 O22",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -293.01253943,
"energy_per_atom": -7.710856300789474,
"energy_above_hull": null,
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"energy_uncorrected": -264.22353943,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 26.9994674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.622000Z",
"spacegroup": 8
},
{
"id": "mp-776594",
"created_at": "2022-09-04T14:42:39.117516Z",
"structure_string": "Mn8 O13 F3\n1.0\n5.973578 0.000000 0.000000\n0.000000 4.526684 0.000000\n0.000000 0.672412 9.325675\nMn O F\n8 13 3\ndirect\n0.000000 0.003485 0.000718 Mn\n0.750691 0.539199 0.264363 Mn\n0.500000 0.970050 0.986674 Mn\n0.000000 0.010079 0.504939 Mn\n0.742668 0.472839 0.739702 Mn\n0.249309 0.539199 0.264363 Mn\n0.500000 0.003278 0.500904 Mn\n0.257332 0.472839 0.739702 Mn\n0.751032 0.783529 0.089885 O\n0.748068 0.205929 0.907664 O\n0.000000 0.740822 0.340026 O\n0.251932 0.205929 0.907664 O\n0.751356 0.223753 0.415649 O\n0.500000 0.737005 0.343470 O\n0.248968 0.783529 0.089885 O\n0.750368 0.779251 0.583385 O\n0.000000 0.268403 0.661406 O\n0.249632 0.779251 0.583385 O\n0.500000 0.272105 0.661162 O\n0.248644 0.223753 0.415649 O\n0.500000 0.675422 0.823456 O\n0.000000 0.308270 0.171930 F\n0.000000 0.685136 0.828139 F\n0.500000 0.316947 0.175880 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.63906040950199,
"density_atomic": 0.09517354551016864,
"volume": 252.1709144211273,
"volume_molar": 6.327536425924761,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.74920417,
"energy_per_atom": -7.947883507083334,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 26.9995689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.189000Z",
"spacegroup": 6
},
{
"id": "mp-757478",
"created_at": "2022-09-04T14:48:12.496739Z",
"structure_string": "Li4 Mn3 Cr3 Fe2 O16\n1.0\n2.912755 5.061534 0.000000\n-2.912755 5.061534 0.000000\n0.000000 0.065967 9.542608\nLi Mn Cr Fe O\n4 3 3 2 16\ndirect\n0.668873 0.668873 0.892431 Li\n0.996862 0.996862 0.997819 Li\n0.998052 0.998052 0.496203 Li\n0.333721 0.333721 0.392052 Li\n0.829942 0.829942 0.215652 Mn\n0.169987 0.659545 0.715678 Mn\n0.659545 0.169987 0.715678 Mn\n0.340270 0.827787 0.213503 Cr\n0.827787 0.340270 0.213503 Cr\n0.169142 0.169142 0.715059 Cr\n0.664357 0.664357 0.492583 Fe\n0.332063 0.332063 0.994757 Fe\n0.323438 0.833038 0.602393 O\n0.517723 0.517723 0.332416 O\n0.671690 0.671690 0.105964 O\n0.995901 0.995901 0.309329 O\n0.996099 0.996099 0.810192 O\n0.833038 0.323438 0.602393 O\n0.519203 0.962515 0.332954 O\n0.962515 0.519203 0.332954 O\n0.159626 0.159626 0.103767 O\n0.836607 0.836607 0.605174 O\n0.038996 0.483344 0.832683 O\n0.483344 0.038996 0.832683 O\n0.337239 0.337239 0.609288 O\n0.161426 0.671459 0.103397 O\n0.481404 0.481404 0.833337 O\n0.671459 0.161426 0.103397 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O",
"density": 4.226964679819784,
"density_atomic": 0.09951185841542426,
"volume": 281.37350106668316,
"volume_molar": 6.0516815341342,
"formula_full": "Li4 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li4Mn3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -217.98026052,
"energy_per_atom": -7.7850093042857145,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.985000Z",
"spacegroup": 8
},
{
"id": "mp-1235542",
"created_at": "2022-09-04T14:45:42.093001Z",
"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.152725 5.023576 3.082510\n-0.167787 4.873511 -3.107285\n-4.975617 0.176182 -3.089438\nLi Fe O F\n1 6 4 8\ndirect\n0.177985 0.323040 0.825241 Li\n0.841456 0.629163 0.668721 Fe\n0.668439 0.347248 0.314807 Fe\n0.345695 0.713446 0.636139 Fe\n0.153423 0.325728 0.352208 Fe\n0.513215 0.974382 0.015700 Fe\n0.989342 0.959631 0.015278 Fe\n0.332195 0.994494 0.336483 O\n0.668607 0.641244 0.011763 O\n0.999296 0.274131 0.705058 O\n0.003321 0.675207 0.320373 O\n0.677917 0.036010 0.629802 F\n0.341076 0.388458 0.955633 F\n0.313174 0.949912 0.878542 F\n0.985114 0.244262 0.200374 F\n0.641185 0.568465 0.565498 F\n0.044486 0.711416 0.775699 F\n0.356809 0.416819 0.467084 F\n0.688934 0.097773 0.096434 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.127640965579565,
"density_atomic": 0.08463996353075925,
"volume": 224.48024795160921,
"volume_molar": 7.115008689496276,
"formula_full": "Li1 Fe6 O4 F8",
"formula_reduced": "LiFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -129.8926242,
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"energy_uncorrected": -109.91262419999998,
"band_gap": 1.7032,
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"updated_at": "2021-11-28T01:37:18.319000Z",
"spacegroup": 1
},
{
"id": "mp-1232973",
"created_at": "2022-09-04T14:47:16.129085Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-5.039500 0.185837 -0.022615\n-0.220917 4.921786 -6.368199\n0.173057 -4.886604 -3.158826\nLi Mn O F\n1 6 4 8\ndirect\n0.505422 0.227493 0.228027 Li\n0.497639 0.982654 0.518147 Mn\n0.574063 0.656079 0.152934 Mn\n0.496334 0.333882 0.799356 Mn\n0.967241 0.670546 0.660350 Mn\n0.004136 0.332256 0.320667 Mn\n0.996134 0.973644 0.005306 Mn\n0.819638 0.753448 0.940160 O\n0.687571 0.766956 0.471018 O\n0.670223 0.405278 0.104570 O\n0.332932 0.218660 0.512306 O\n0.800259 0.420821 0.617306 F\n0.804278 0.091652 0.306990 F\n0.685366 0.096557 0.815910 F\n0.285834 0.560553 0.840338 F\n0.335729 0.898670 0.196000 F\n0.153724 0.572279 0.375694 F\n0.201262 0.214378 0.023817 F\n0.196100 0.899191 0.694438 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
],
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"density": 3.907186752446145,
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"volume": 234.83332645392358,
"volume_molar": 7.44315445812926,
"formula_full": "Li1 Mn6 O4 F8",
"formula_reduced": "LiMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -139.90524239,
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"updated_at": "2021-11-28T01:38:03.853000Z",
"spacegroup": 1
},
{
"id": "mp-1247603",
"created_at": "2022-09-04T14:39:06.060133Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O20\n1.0\n7.825378 -0.039943 0.074913\n-0.039943 7.825378 0.074913\n0.074892 0.074892 7.703042\nSr Ca Ti Mn O\n1 7 1 7 20\ndirect\n0.251365 0.251365 0.250000 Sr\n0.274493 0.274493 0.705361 Ca\n0.256429 0.737380 0.265019 Ca\n0.261275 0.730930 0.713465 Ca\n0.737380 0.256429 0.265019 Ca\n0.730930 0.261275 0.713465 Ca\n0.742280 0.742280 0.267977 Ca\n0.736348 0.736348 0.714562 Ca\n0.999624 0.999624 0.999814 Ti\n0.000837 0.000837 0.514425 Mn\n0.998538 0.493914 0.002475 Mn\n0.001249 0.506494 0.492791 Mn\n0.493914 0.998538 0.002475 Mn\n0.506494 0.001249 0.492791 Mn\n0.506612 0.506612 0.994373 Mn\n0.504388 0.504388 0.493856 Mn\n0.944007 0.944007 0.785458 O\n0.018369 0.529785 0.244207 O\n0.995935 0.517833 0.750806 O\n0.529785 0.018369 0.244207 O\n0.517833 0.995935 0.750806 O\n0.509834 0.509834 0.743836 O\n0.216493 0.957822 0.050938 O\n0.250998 0.002720 0.511157 O\n0.254669 0.506920 0.004693 O\n0.260789 0.502730 0.489536 O\n0.758607 0.005690 0.478141 O\n0.749878 0.516908 0.037900 O\n0.746248 0.501610 0.474041 O\n0.957822 0.216493 0.050938 O\n0.002720 0.250998 0.511157 O\n0.005690 0.758607 0.478141 O\n0.506920 0.254669 0.004693 O\n0.502730 0.260789 0.489536 O\n0.516908 0.749878 0.037900 O\n0.501610 0.746248 0.474041 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9456127968295296,
"density_atomic": 0.07633472841751171,
"volume": 471.6071013326793,
"volume_molar": 7.889123187891608,
"formula_full": "Sr1 Ca7 Ti1 Mn7 O20",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -279.27768099,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.558000Z",
"spacegroup": 8
},
{
"id": "mp-1105355",
"created_at": "2022-09-04T14:45:54.439633Z",
"structure_string": "Ca1 Mn7 O12\n1.0\n0.000888 0.000496 -6.465263\n-0.000343 -6.140835 2.155557\n-5.318418 3.070128 2.155581\nCa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.000001 0.500002 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.500000 0.000001 Mn\n0.000000 0.000000 0.500000 Mn\n0.500001 0.500002 0.500001 Mn\n0.000000 0.499999 0.999999 Mn\n0.500001 0.999998 0.000002 Mn\n0.130620 0.825286 0.320518 O\n0.810287 0.679722 0.504765 O\n0.305307 0.495208 0.174659 O\n0.869380 0.174715 0.679481 O\n0.189713 0.320278 0.495235 O\n0.694693 0.504792 0.825340 O\n0.520645 0.832076 0.699505 O\n0.821131 0.300477 0.132605 O\n0.688845 0.867497 0.168165 O\n0.479354 0.167924 0.300494 O\n0.178869 0.699523 0.867395 O\n0.311155 0.132503 0.831834 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.849719523846798,
"density_atomic": 0.09472570793672858,
"volume": 211.1359253536418,
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"formula_full": "Ca1 Mn7 O12",
"formula_reduced": "CaMn7O12",
"formula_anonymous": "AB7C12",
"energy": -168.13151626,
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"updated_at": "2021-11-28T01:37:12.505000Z",
"spacegroup": 148
},
{
"id": "mp-1105404",
"created_at": "2022-09-04T14:39:49.319856Z",
"structure_string": "Mn7 Cd1 O12\n1.0\n0.000095 0.000025 -6.463515\n-0.000018 -6.160078 2.154529\n-5.334801 3.080038 2.154572\nMn Cd O\n7 1 12\ndirect\n0.499989 0.000008 0.500019 Mn\n0.000006 0.499989 0.499991 Mn\n0.500007 0.500000 0.000013 Mn\n0.999997 0.000015 0.499996 Mn\n0.499989 0.499993 0.499992 Mn\n0.999981 0.499984 0.999993 Mn\n0.500000 0.999999 0.999996 Mn\n0.000002 0.000001 0.000000 Cd\n0.131936 0.824009 0.327096 O\n0.804881 0.672952 0.496913 O\n0.307930 0.503093 0.175986 O\n0.868068 0.175993 0.672904 O\n0.195123 0.327050 0.503088 O\n0.692075 0.496909 0.824014 O\n0.525279 0.837722 0.702706 O\n0.822589 0.297304 0.135020 O\n0.687603 0.865004 0.162329 O\n0.474726 0.162280 0.297294 O\n0.177416 0.702698 0.864980 O\n0.312401 0.134998 0.837671 O\n",
"nsites": 20,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-Mn-O",
"density": 5.386169387732588,
"density_atomic": 0.0941587146238932,
"volume": 212.40731757955527,
"volume_molar": 6.395733824590522,
"formula_full": "Mn7 Cd1 O12",
"formula_reduced": "Mn7CdO12",
"formula_anonymous": "AB7C12",
"energy": -162.18970236,
"energy_per_atom": -8.109485118,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -142.26970236,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9999033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.475000Z",
"spacegroup": 148
},
{
"id": "mp-766388",
"created_at": "2022-09-04T14:41:09.992866Z",
"structure_string": "Li3 Mn6 P6 O24\n1.0\n8.581595 -0.050438 0.395989\n4.242854 7.335441 0.191335\n0.342141 -0.006751 7.318726\nLi Mn P O\n3 6 6 24\ndirect\n0.022408 0.665195 0.934920 Li\n0.663662 0.306099 0.912356 Li\n0.981743 0.347179 0.406801 Li\n0.026554 0.981113 0.256053 Mn\n0.009717 0.985727 0.720961 Mn\n0.349709 0.326236 0.204775 Mn\n0.328389 0.326797 0.780623 Mn\n0.645580 0.687227 0.287287 Mn\n0.670536 0.656404 0.696167 Mn\n0.319852 0.036017 0.498307 P\n0.039578 0.645166 0.501799 P\n0.356459 0.680183 0.001843 P\n0.652721 0.326172 0.490459 P\n0.951804 0.357372 0.010550 P\n0.676466 0.958774 0.981859 P\n0.030796 0.153971 0.046067 O\n0.099865 0.411247 0.978445 O\n0.259521 0.180129 0.337940 O\n0.288417 0.132843 0.678789 O\n0.143122 0.588780 0.674528 O\n0.157024 0.547740 0.324670 O\n0.481668 0.122699 0.012600 O\n0.149631 0.796278 0.994785 O\n0.405351 0.472244 0.008462 O\n0.196156 0.952982 0.498763 O\n0.573250 0.293988 0.328046 O\n0.573705 0.296791 0.676390 O\n0.418710 0.729679 0.166901 O\n0.444279 0.708595 0.817905 O\n0.806373 0.035491 0.939039 O\n0.611700 0.534006 0.493336 O\n0.860794 0.205237 0.480641 O\n0.520784 0.885140 0.466497 O\n0.825091 0.414190 0.852607 O\n0.836694 0.459198 0.190132 O\n0.736934 0.834651 0.153064 O\n0.705868 0.835376 0.817837 O\n0.886057 0.591075 0.521838 O\n0.955685 0.851227 0.477133 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.312860997962971,
"density_atomic": 0.08454715594339232,
"volume": 461.281039732573,
"volume_molar": 7.122818849201814,
"formula_full": "Li3 Mn6 P6 O24",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -309.44118118,
"energy_per_atom": -7.9343892610256415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.94518118,
"band_gap": 0.3468999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.9999176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.698000Z",
"spacegroup": 1
},
{
"id": "mp-753479",
"created_at": "2022-09-04T14:42:28.238707Z",
"structure_string": "Mn3 Fe3 O8\n1.0\n-3.051319 3.111663 4.089494\n3.051319 -3.111663 4.089494\n3.051319 3.111663 -4.089494\nMn Fe O\n3 3 8\ndirect\n0.626637 0.375449 0.251187 Mn\n0.004882 0.004882 0.000000 Mn\n0.124262 0.375449 0.748813 Mn\n0.624251 0.873865 0.249614 Fe\n0.249364 0.749364 0.500000 Fe\n0.624251 0.374637 0.750386 Fe\n0.386752 0.616021 0.229269 O\n0.422264 0.138076 0.284188 O\n0.831106 0.612840 0.218266 O\n0.853888 0.138076 0.715812 O\n0.860507 0.129860 0.269352 O\n0.386752 0.157483 0.770731 O\n0.860507 0.591155 0.730648 O\n0.394574 0.612840 0.781734 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.921779632951086,
"density_atomic": 0.09014015486778078,
"volume": 155.31368922690953,
"volume_molar": 6.680863560566748,
"formula_full": "Mn3 Fe3 O8",
"formula_reduced": "Mn3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -117.49699339,
"energy_per_atom": -8.392642385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.22899339,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 26.9999258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.205000Z",
"spacegroup": 44
},
{
"id": "mp-761239",
"created_at": "2022-09-04T14:42:46.613620Z",
"structure_string": "Li4 Mn3 V2 Fe3 O16\n1.0\n5.891678 0.000000 0.000000\n-2.886246 5.151602 0.000000\n-0.003081 -0.165775 9.513412\nLi Mn V Fe O\n4 3 2 3 16\ndirect\n0.334740 0.679385 0.102593 Li\n0.003636 0.996661 0.005792 Li\n0.001124 0.991927 0.506005 Li\n0.662479 0.337744 0.602165 Li\n0.172176 0.828362 0.786293 Mn\n0.826477 0.656227 0.284283 Mn\n0.337159 0.173362 0.287171 Mn\n0.328797 0.662472 0.511143 V\n0.672328 0.335316 0.011869 V\n0.661915 0.829438 0.785895 Fe\n0.170735 0.338878 0.786582 Fe\n0.827995 0.165488 0.287214 Fe\n0.666844 0.825990 0.401966 O\n0.472691 0.522690 0.649151 O\n0.332730 0.674033 0.895246 O\n0.004203 0.992661 0.693934 O\n0.000287 0.986215 0.194649 O\n0.166053 0.323265 0.405237 O\n0.467309 0.960202 0.658540 O\n0.036903 0.527890 0.660847 O\n0.833547 0.172558 0.907480 O\n0.151986 0.797862 0.408251 O\n0.961305 0.485493 0.160491 O\n0.516478 0.052665 0.154525 O\n0.664765 0.344530 0.391679 O\n0.842458 0.663724 0.900314 O\n0.546489 0.511903 0.149874 O\n0.336689 0.163358 0.902967 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O-V",
"density": 4.129027596730973,
"density_atomic": 0.09697067524321756,
"volume": 288.7470869906973,
"volume_molar": 6.210270006778372,
"formula_full": "Li4 Mn3 V2 Fe3 O16",
"formula_reduced": "Li4Mn3V2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.89099134000003,
"energy_per_atom": -7.710392547857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -189.72699134,
"band_gap": 0.5680000000000001,
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"is_magnetic": true,
"total_magnetization": 26.999934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.658000Z",
"spacegroup": 1
}
]
}