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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10249",
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"results": [
{
"id": "mp-1202429",
"created_at": "2022-09-04T14:41:16.828693Z",
"structure_string": "Fe2 H14 C8 O16\n1.0\n7.735167 -0.146289 -0.649495\n-3.463154 6.681358 -2.223188\n0.014799 -0.066747 8.222681\nFe H C O\n2 14 8 16\ndirect\n0.689233 0.696865 0.606503 Fe\n0.310767 0.303135 0.393497 Fe\n0.584006 0.352045 0.645446 H\n0.415994 0.647955 0.354554 H\n0.769682 0.040470 0.550432 H\n0.230318 0.959530 0.449568 H\n0.865180 0.102542 0.757090 H\n0.134820 0.897458 0.242910 H\n0.960370 0.741184 0.866596 H\n0.039630 0.258816 0.133404 H\n0.071181 0.805952 0.713042 H\n0.928819 0.194048 0.286958 H\n0.386834 0.013449 0.721056 H\n0.613166 0.986551 0.278944 H\n0.323665 0.789157 0.591944 H\n0.676335 0.210843 0.408056 H\n0.752293 0.572100 0.245550 C\n0.247707 0.427900 0.754450 C\n0.573383 0.384027 0.142990 C\n0.426617 0.615973 0.857010 C\n0.645165 0.384055 0.982240 C\n0.354835 0.615945 0.017760 C\n0.824761 0.579498 0.087030 C\n0.175239 0.420502 0.912970 C\n0.820922 0.694694 0.403448 O\n0.179078 0.305306 0.596552 O\n0.411582 0.270901 0.170093 O\n0.588418 0.729099 0.829907 O\n0.574916 0.271504 0.823610 O\n0.425084 0.728496 0.176390 O\n0.972328 0.709001 0.058001 O\n0.027672 0.290999 0.941999 O\n0.577504 0.393283 0.542509 O\n0.422496 0.606717 0.457491 O\n0.763648 0.991127 0.649272 O\n0.236352 0.008873 0.350728 O\n0.946377 0.765590 0.754379 O\n0.053623 0.234410 0.245621 O\n0.273784 0.886139 0.635884 O\n0.726216 0.113861 0.364116 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Fe",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-O",
"density": 1.8913242983617284,
"density_atomic": 0.0953368112548308,
"volume": 419.5651131343368,
"volume_molar": 6.316700423200752,
"formula_full": "Fe2 H14 C8 O16",
"formula_reduced": "FeH7(CO2)4",
"formula_anonymous": "AB4C7D8",
"energy": -263.64275916,
"energy_per_atom": -6.591068979000001,
"energy_above_hull": null,
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"energy_uncorrected": -248.13875916,
"band_gap": 1.4882,
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"updated_at": "2021-11-28T01:35:17.813000Z",
"spacegroup": 2
},
{
"id": "mp-1211113",
"created_at": "2022-09-04T14:46:07.772277Z",
"structure_string": "Mn2 P2 N2 O10\n1.0\n0.000000 0.000000 5.312020\n5.724493 0.000000 0.000000\n0.000000 7.964364 0.000000\nMn P N O\n2 2 2 10\ndirect\n0.457004 0.000000 0.495400 Mn\n0.957004 0.500000 0.504600 Mn\n0.002655 0.000000 0.294702 P\n0.502655 0.500000 0.705298 P\n0.305147 0.000000 0.995989 N\n0.805147 0.500000 0.004011 N\n0.717915 0.000000 0.306965 O\n0.217915 0.500000 0.693035 O\n0.038969 0.000000 0.093004 O\n0.538969 0.500000 0.906996 O\n0.259487 0.000000 0.853492 O\n0.759487 0.500000 0.146508 O\n0.134412 0.214484 0.376210 O\n0.634412 0.285516 0.623790 O\n0.634412 0.714484 0.623790 O\n0.134412 0.785516 0.376210 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"N",
"O"
],
"chemical_system": "Mn-N-O-P",
"density": 2.4671744528763635,
"density_atomic": 0.06606510839482865,
"volume": 242.18532881802437,
"volume_molar": 9.115463375931421,
"formula_full": "Mn2 P2 N2 O10",
"formula_reduced": "MnPNO5",
"formula_anonymous": "ABCD5",
"energy": -124.65970092,
"energy_per_atom": -7.7912313075,
"energy_above_hull": null,
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"energy_uncorrected": -114.45370092,
"band_gap": 1.1345,
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"is_magnetic": true,
"total_magnetization": 10.0032578,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.883000Z",
"spacegroup": 31
},
{
"id": "mp-1174498",
"created_at": "2022-09-04T14:40:40.212694Z",
"structure_string": "Li5 Mn3 O8\n1.0\n4.797100 0.108475 1.824195\n-1.119015 4.998967 2.645372\n-0.249500 0.140683 5.911216\nLi Mn O\n5 3 8\ndirect\n0.498800 0.245731 0.008538 Li\n0.500002 0.237793 0.500001 Li\n0.500001 0.762205 0.500001 Li\n0.501202 0.754267 0.991464 Li\n0.000002 0.999999 0.500001 Li\n0.999974 0.000007 0.000009 Mn\n0.000007 0.499997 0.500001 Mn\n0.000004 0.500008 0.999977 Mn\n0.238183 0.357957 0.784082 O\n0.214882 0.390753 0.241500 O\n0.214882 0.867747 0.241499 O\n0.229445 0.863024 0.773950 O\n0.770558 0.136972 0.226053 O\n0.785120 0.132256 0.758500 O\n0.785119 0.609244 0.758503 O\n0.761819 0.642040 0.215920 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
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"chemical_system": "Li-Mn-O",
"density": 3.813740540695311,
"density_atomic": 0.11219970504740213,
"volume": 142.60287041967106,
"volume_molar": 5.367340990295622,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.82946931,
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"band_gap": 0.6991999999999998,
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"updated_at": "2021-11-28T01:35:07.645000Z",
"spacegroup": 12
},
{
"id": "mp-19228",
"created_at": "2022-09-04T14:45:18.443376Z",
"structure_string": "K4 Mn2 V8 O24\n1.0\n9.556587 0.000000 0.000000\n0.000000 8.417774 0.000000\n0.000000 5.492941 8.193856\nK Mn V O\n4 2 8 24\ndirect\n0.289121 0.273059 0.095500 K\n0.789121 0.726941 0.404500 K\n0.710879 0.726941 0.904500 K\n0.210879 0.273059 0.595500 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.057554 0.544221 0.747919 V\n0.557554 0.455779 0.752081 V\n0.942446 0.455779 0.252081 V\n0.442446 0.544221 0.247919 V\n0.273999 0.791140 0.867744 V\n0.773999 0.208860 0.632256 V\n0.726001 0.208860 0.132256 V\n0.226001 0.791140 0.367744 V\n0.894423 0.610410 0.748576 O\n0.394423 0.389590 0.751424 O\n0.105577 0.389590 0.251424 O\n0.605577 0.610410 0.248576 O\n0.069231 0.302306 0.853297 O\n0.569231 0.697694 0.646703 O\n0.930769 0.697694 0.146703 O\n0.430769 0.302306 0.353297 O\n0.167248 0.926217 0.899761 O\n0.667248 0.073783 0.600239 O\n0.832752 0.073783 0.100239 O\n0.332752 0.926217 0.399761 O\n0.364023 0.943870 0.695284 O\n0.864023 0.056130 0.804716 O\n0.104230 0.647157 0.533578 O\n0.604230 0.352843 0.966422 O\n0.895770 0.352843 0.466422 O\n0.395770 0.647157 0.033578 O\n0.326037 0.627460 0.342348 O\n0.826037 0.372540 0.157652 O\n0.673963 0.372540 0.657652 O\n0.173963 0.627460 0.842348 O\n0.135977 0.943870 0.195284 O\n0.635977 0.056130 0.304716 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Mn",
"V",
"O"
],
"chemical_system": "K-Mn-O-V",
"density": 2.6647647255679354,
"density_atomic": 0.05764945285505913,
"volume": 659.1562992894085,
"volume_molar": 10.44613688726712,
"formula_full": "K4 Mn2 V8 O24",
"formula_reduced": "K2MnV4O12",
"formula_anonymous": "AB2C4D12",
"energy": -305.21146084,
"energy_per_atom": -8.031880548421052,
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"updated_at": "2021-11-28T01:37:04.699000Z",
"spacegroup": 14
},
{
"id": "mp-1100812",
"created_at": "2022-09-04T14:43:57.112159Z",
"structure_string": "Zr8 Fe2 Bi2 Pb8 O30\n1.0\n14.659715 5.103648 0.000000\n-14.659715 5.103648 0.000000\n0.000000 3.374172 4.892031\nZr Fe Bi Pb O\n8 2 2 8 30\ndirect\n0.374936 0.476481 0.670814 Zr\n0.273985 0.574414 0.165379 Zr\n0.977336 0.875158 0.671398 Zr\n0.875158 0.977336 0.171398 Zr\n0.574414 0.273985 0.665379 Zr\n0.476481 0.374936 0.170814 Zr\n0.075413 0.773627 0.166099 Zr\n0.773627 0.075413 0.666099 Zr\n0.174017 0.674735 0.684125 Fe\n0.674735 0.174017 0.184125 Fe\n0.389910 0.888214 0.040825 Bi\n0.888214 0.389910 0.540825 Bi\n0.000051 0.310967 0.982751 Pb\n0.606081 0.705307 0.984287 Pb\n0.495868 0.805132 0.480770 Pb\n0.204164 0.104566 0.986198 Pb\n0.104566 0.204164 0.486198 Pb\n0.805132 0.495868 0.980770 Pb\n0.705307 0.606081 0.484287 Pb\n0.310967 0.000051 0.482751 Pb\n0.365672 0.574927 0.377551 O\n0.809584 0.025904 0.381286 O\n0.373661 0.569094 0.878653 O\n0.966627 0.972600 0.376782 O\n0.041744 0.325383 0.381366 O\n0.411133 0.425870 0.376198 O\n0.822845 0.011216 0.878788 O\n0.972600 0.966627 0.876782 O\n0.569094 0.373661 0.378653 O\n0.123713 0.244077 0.876900 O\n0.644363 0.723260 0.377062 O\n0.011216 0.822845 0.378788 O\n0.425870 0.411133 0.876198 O\n0.574927 0.365672 0.877551 O\n0.178150 0.779769 0.367364 O\n0.723260 0.644363 0.877062 O\n0.244077 0.123713 0.376900 O\n0.613419 0.225641 0.365477 O\n0.025904 0.809584 0.881286 O\n0.179348 0.768549 0.871075 O\n0.768549 0.179348 0.371075 O\n0.325383 0.041744 0.881366 O\n0.848695 0.518437 0.386940 O\n0.214592 0.634836 0.365696 O\n0.634836 0.214592 0.865696 O\n0.779769 0.178150 0.867364 O\n0.929945 0.451583 0.853713 O\n0.451583 0.929945 0.353713 O\n0.225641 0.613419 0.865477 O\n0.518437 0.848695 0.886940 O\n",
"nsites": 50,
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"elements": [
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"Fe",
"Bi",
"Pb",
"O"
],
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"density": 7.705882423165869,
"density_atomic": 0.06830375310823701,
"volume": 732.0241966904497,
"volume_molar": 8.816705504391628,
"formula_full": "Zr8 Fe2 Bi2 Pb8 O30",
"formula_reduced": "Zr4FeBiPb4O15",
"formula_anonymous": "ABC4D4E15",
"energy": -401.3114957,
"energy_per_atom": -8.026229914,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:21.186000Z",
"spacegroup": 9
},
{
"id": "mp-504573",
"created_at": "2022-09-04T14:39:36.692203Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-0.001004 0.001422 5.972853\n5.178399 -0.001422 -2.976433\n1.733176 4.879747 2.976432\nCr Cu O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500001 0.500000 0.499999 Cr\n0.000000 0.000000 0.499999 Cr\n0.500000 0.500000 0.000000 Cr\n0.749999 0.125000 0.125001 Cu\n0.250000 0.875000 0.875000 Cu\n0.975467 0.737020 0.738447 O\n0.524533 0.286087 0.738447 O\n0.975468 0.738447 0.286086 O\n0.475467 0.261553 0.262980 O\n0.024533 0.261554 0.713913 O\n0.475467 0.713914 0.261554 O\n0.524533 0.738447 0.737020 O\n0.024532 0.262979 0.261554 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 5.095729605156711,
"density_atomic": 0.09277632520513218,
"volume": 150.90056616324733,
"volume_molar": 6.491031787134062,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy": -113.51742875,
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"updated_at": "2021-11-28T01:34:35.165000Z",
"spacegroup": 227
},
{
"id": "mp-1044121",
"created_at": "2022-09-04T14:43:23.894683Z",
"structure_string": "La2 Mg2 Fe2 Sn2 O12\n1.0\n5.640877 0.000000 0.000000\n0.000000 5.440892 0.000000\n0.000000 5.353709 7.932512\nLa Mg Fe Sn O\n2 2 2 2 12\ndirect\n0.291588 0.236802 0.751238 La\n0.708412 0.236802 0.251238 La\n0.807900 0.776983 0.751488 Mg\n0.192100 0.776983 0.251488 Mg\n0.751740 0.999981 0.999907 Fe\n0.248260 0.999981 0.499907 Fe\n0.751573 0.498910 0.502928 Sn\n0.248427 0.498910 0.002928 Sn\n0.281993 0.391685 0.251079 O\n0.443365 0.119789 0.063805 O\n0.441340 0.753061 0.436183 O\n0.558660 0.753061 0.936183 O\n0.556635 0.119789 0.563805 O\n0.718007 0.391685 0.751079 O\n0.808444 0.658524 0.247634 O\n0.978187 0.848919 0.433674 O\n0.967883 0.215348 0.062064 O\n0.032117 0.215348 0.562064 O\n0.021813 0.848919 0.933674 O\n0.191556 0.658524 0.747634 O\n",
"nsites": 20,
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"elements": [
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"Mg",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-La-Mg-O-Sn",
"density": 5.917019391142252,
"density_atomic": 0.08214904566282459,
"volume": 243.45991896349832,
"volume_molar": 7.330749507081901,
"formula_full": "La2 Mg2 Fe2 Sn2 O12",
"formula_reduced": "LaMgFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -148.94849196,
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"updated_at": "2021-11-28T01:36:17.708000Z",
"spacegroup": 7
},
{
"id": "mp-1174540",
"created_at": "2022-09-04T14:41:58.683880Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.880705 0.000063 -0.000024\n1.440464 4.855837 -0.529468\n-0.000093 -0.430543 10.369821\nLi Mn O\n5 3 8\ndirect\n0.242191 0.515817 0.142000 Li\n0.757756 0.484366 0.357989 Li\n0.264363 0.471099 0.605871 Li\n0.735720 0.528801 0.894219 Li\n0.499899 0.000212 0.249944 Li\n0.982204 0.035391 0.016229 Mn\n0.017539 0.964613 0.483752 Mn\n0.500234 0.999857 0.750067 Mn\n0.374758 0.250449 0.947386 O\n0.875930 0.248217 0.174435 O\n0.400807 0.198107 0.441678 O\n0.898022 0.204180 0.676545 O\n0.123971 0.751916 0.325464 O\n0.625168 0.749542 0.552521 O\n0.102450 0.795442 0.823576 O\n0.598989 0.801990 0.058325 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.766332104822796,
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"volume": 144.39787384724204,
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"formula_full": "Li5 Mn3 O8",
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"formula_anonymous": "A3B5C8",
"energy": -110.52793616,
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"updated_at": "2021-11-28T01:35:33.769000Z",
"spacegroup": 12
},
{
"id": "mp-754276",
"created_at": "2022-09-04T14:46:21.638634Z",
"structure_string": "Mn2 Cr2 O8\n1.0\n-2.819214 -4.292406 -0.000052\n-2.819252 4.292431 0.000068\n0.000020 -0.000094 -6.688766\nMn Cr O\n2 2 8\ndirect\n0.000000 0.000003 0.499997 Mn\n0.999997 0.000000 0.999999 Mn\n0.643653 0.356358 0.750012 Cr\n0.356268 0.643723 0.249994 Cr\n0.755643 0.244355 0.550485 O\n0.244373 0.755626 0.449545 O\n0.755656 0.244344 0.949537 O\n0.244372 0.755631 0.050442 O\n0.782761 0.718958 0.749999 O\n0.718949 0.782714 0.249998 O\n0.217283 0.281047 0.249994 O\n0.281046 0.217240 0.749999 O\n",
"nsites": 12,
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"elements": [
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"Cr",
"O"
],
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"density": 3.506653001435615,
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"volume": 161.88590098786864,
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"formula_full": "Mn2 Cr2 O8",
"formula_reduced": "MnCrO4",
"formula_anonymous": "ABC4",
"energy": -99.6285536,
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},
{
"id": "mp-759559",
"created_at": "2022-09-04T14:47:39.271030Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.234066 -0.000080 5.265523\n-0.000697 6.838661 -0.000077\n-9.631116 0.000975 -0.146965\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.749406 0.250009 0.931459 Na\n0.215697 0.986500 0.781926 Na\n0.215694 0.513502 0.781954 Na\n0.784269 0.486612 0.218141 Na\n0.784251 0.013467 0.218165 Na\n0.250591 0.750037 0.068568 Na\n0.000254 0.000139 0.500108 Li\n0.000278 0.499852 0.500094 Li\n0.707099 0.749857 0.680121 Mn\n0.292706 0.250004 0.319782 Mn\n0.726461 0.750003 0.943397 B\n0.273553 0.250029 0.056494 B\n0.679831 0.249944 0.577925 P\n0.320128 0.750040 0.422074 P\n0.276705 0.249963 0.914897 O\n0.949875 0.749932 0.871695 O\n0.500273 0.749966 0.857852 O\n0.780149 0.065613 0.659769 O\n0.780223 0.434202 0.659791 O\n0.186203 0.749958 0.564829 O\n0.386942 0.250028 0.551337 O\n0.612979 0.749973 0.448586 O\n0.813879 0.250033 0.435208 O\n0.219688 0.565730 0.340218 O\n0.219701 0.934386 0.340221 O\n0.499736 0.250062 0.142107 O\n0.050084 0.250068 0.128213 O\n0.723352 0.750090 0.085068 O\n",
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"elements": [
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"O"
],
"chemical_system": "B-Li-Mn-Na-O-P",
"density": 2.727492727974949,
"density_atomic": 0.08079110023839803,
"volume": 346.5728269249673,
"volume_molar": 7.453965526190253,
"formula_full": "Na6 Li2 Mn2 B2 P2 O14",
"formula_reduced": "Na3LiMnBPO7",
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"energy_uncorrected": -179.03160263,
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"updated_at": "2021-11-28T01:38:16.527000Z",
"spacegroup": 11
},
{
"id": "mp-555245",
"created_at": "2022-09-04T14:39:38.811590Z",
"structure_string": "Ba4 Nd1 Mn3 O12\n1.0\n10.066096 -2.957192 0.000000\n10.066096 2.957192 0.000000\n9.197340 0.000000 5.047793\nBa Nd Mn O\n4 1 3 12\ndirect\n0.130708 0.130708 0.130708 Ba\n0.869292 0.869292 0.869292 Ba\n0.279505 0.279505 0.279505 Ba\n0.720495 0.720495 0.720495 Ba\n0.000000 0.000000 0.000000 Nd\n0.586437 0.586437 0.586437 Mn\n0.500000 0.500000 0.500000 Mn\n0.413563 0.413563 0.413563 Mn\n0.225851 0.689336 0.225851 O\n0.165916 0.605487 0.605487 O\n0.834084 0.394513 0.394513 O\n0.310664 0.774149 0.774149 O\n0.774149 0.774149 0.310664 O\n0.605487 0.605487 0.165916 O\n0.689336 0.225851 0.225851 O\n0.605487 0.165916 0.605487 O\n0.774149 0.310664 0.774149 O\n0.394513 0.834084 0.394513 O\n0.394513 0.394513 0.834084 O\n0.225851 0.225851 0.689336 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O",
"density": 5.8038192871964105,
"density_atomic": 0.06655150366609063,
"volume": 300.51913027158866,
"volume_molar": 9.04884251784142,
"formula_full": "Ba4 Nd1 Mn3 O12",
"formula_reduced": "Ba4NdMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -152.00888236999998,
"energy_per_atom": -7.600444118499999,
"energy_above_hull": null,
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"energy_uncorrected": -138.76088237,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.501000Z",
"spacegroup": 166
},
{
"id": "mp-1192341",
"created_at": "2022-09-04T14:45:35.196746Z",
"structure_string": "Pr8 Mn2 S14\n1.0\n4.936216 -8.549776 0.000000\n4.936216 8.549776 0.000000\n0.000000 0.000000 7.100479\nPr Mn S\n8 2 14\ndirect\n0.802024 0.179923 0.224380 Pr\n0.377899 0.197976 0.224380 Pr\n0.820077 0.622101 0.224380 Pr\n0.197976 0.820077 0.724380 Pr\n0.622101 0.802024 0.724380 Pr\n0.179923 0.377899 0.724380 Pr\n0.666667 0.333333 0.677513 Pr\n0.333333 0.666667 0.177513 Pr\n0.000000 0.000000 0.978755 Mn\n0.000000 0.000000 0.478755 Mn\n0.872245 0.120069 0.828962 S\n0.247825 0.127755 0.828962 S\n0.879931 0.752175 0.828962 S\n0.127755 0.879931 0.328962 S\n0.752175 0.872245 0.328962 S\n0.120069 0.247825 0.328962 S\n0.927207 0.456396 0.459729 S\n0.529189 0.072793 0.459729 S\n0.543604 0.470811 0.459729 S\n0.072793 0.543604 0.959729 S\n0.470811 0.927207 0.959729 S\n0.456396 0.529189 0.959729 S\n0.666667 0.333333 0.057576 S\n0.333333 0.666667 0.557576 S\n",
"nsites": 24,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mn-Pr-S",
"density": 4.671456552685411,
"density_atomic": 0.040044668864609764,
"volume": 599.3307144365091,
"volume_molar": 15.03855801720009,
"formula_full": "Pr8 Mn2 S14",
"formula_reduced": "Pr4MnS7",
"formula_anonymous": "AB4C7",
"energy": -162.46959465,
"energy_per_atom": -6.7695664437500005,
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"updated_at": "2021-11-28T01:37:12.357000Z",
"spacegroup": 173
}
]
}