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{
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"results": [
{
"id": "mp-1003856",
"created_at": "2022-09-04T14:43:23.093495Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n-5.362473 -0.013038 3.094064\n5.363580 0.009329 3.099575\n1.775469 5.062147 -3.097438\nMg Mn O\n4 4 8\ndirect\n0.000042 0.000350 0.999773 Mg\n0.500045 0.500340 0.499786 Mg\n0.000040 0.500326 0.999774 Mg\n0.500036 0.500347 0.999757 Mg\n0.000002 0.000319 0.499756 Mn\n0.000007 0.500323 0.499755 Mn\n0.499990 0.000317 0.999719 Mn\n0.500033 0.000335 0.499743 Mn\n0.489843 0.735304 0.244660 O\n0.010136 0.255340 0.244898 O\n0.489919 0.255226 0.244749 O\n0.010197 0.255410 0.764765 O\n0.989939 0.745314 0.754670 O\n0.510239 0.265357 0.754886 O\n0.989887 0.745256 0.234787 O\n0.510156 0.745452 0.754783 O\n",
"nsites": 16,
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"density": 4.39910072927663,
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"formula_full": "Mg4 Mn4 O8",
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"updated_at": "2021-11-28T01:36:17.225000Z",
"spacegroup": 227
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{
"id": "mp-10039",
"created_at": "2022-09-04T14:46:36.552164Z",
"structure_string": "Pr3 Al1 C1\n1.0\n5.137283 0.000000 0.000000\n0.000000 5.137283 0.000000\n0.000000 0.000000 5.137283\nPr Al C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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"C"
],
"chemical_system": "Al-C-Pr",
"density": 5.654872105865764,
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"volume": 135.58151165215526,
"volume_molar": 16.32981895245718,
"formula_full": "Pr3 Al1 C1",
"formula_reduced": "Pr3AlC",
"formula_anonymous": "ABC3",
"energy": -28.04960487,
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"updated_at": "2021-11-28T01:37:37.455000Z",
"spacegroup": 221
},
{
"id": "mp-1003920",
"created_at": "2022-09-04T14:42:16.394154Z",
"structure_string": "Mn8 H4 O16\n1.0\n5.761778 0.000000 0.000000\n0.000000 6.365700 0.000000\n0.000000 0.000000 8.354772\nMn H O\n8 4 16\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.208989 0.750000 0.246093 Mn\n0.791011 0.250000 0.753907 Mn\n0.708989 0.750000 0.253907 Mn\n0.291011 0.250000 0.746093 Mn\n0.934998 0.250000 0.038707 H\n0.565002 0.750000 0.538707 H\n0.434998 0.250000 0.461293 H\n0.065002 0.750000 0.961293 H\n0.218721 0.750000 0.012790 O\n0.798688 0.250000 0.521193 O\n0.701312 0.750000 0.021193 O\n0.281279 0.250000 0.512790 O\n0.461546 0.952452 0.232840 O\n0.038454 0.452452 0.732840 O\n0.461546 0.547548 0.232840 O\n0.038454 0.047548 0.732840 O\n0.718721 0.750000 0.487210 O\n0.298688 0.250000 0.978807 O\n0.201312 0.750000 0.478807 O\n0.781279 0.250000 0.987210 O\n0.961546 0.952452 0.267160 O\n0.538454 0.452452 0.767160 O\n0.961546 0.547548 0.267160 O\n0.538454 0.047548 0.767160 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.7906701047083056,
"density_atomic": 0.09137360091632464,
"volume": 306.4342405159341,
"volume_molar": 6.590679035966607,
"formula_full": "Mn8 H4 O16",
"formula_reduced": "Mn2HO4",
"formula_anonymous": "AB2C4",
"energy": -215.17045697,
"energy_per_atom": -7.6846591775,
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"energy_uncorrected": -190.83445697,
"band_gap": 0.7755000000000003,
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"updated_at": "2021-11-28T01:35:43.243000Z",
"spacegroup": 62
},
{
"id": "mp-1003923",
"created_at": "2022-09-04T14:46:15.614520Z",
"structure_string": "Ca4 Mn16 O32\n1.0\n-6.265685 0.000000 0.000000\n-0.101817 -10.379407 0.000000\n0.482232 3.330011 10.115217\nCa Mn O\n4 16 32\ndirect\n0.731753 0.433838 0.542903 Ca\n0.248099 0.911975 0.556879 Ca\n0.205044 0.446530 0.037641 Ca\n0.769378 0.920311 0.059237 Ca\n0.742183 0.003923 0.749584 Mn\n0.256312 0.493466 0.750494 Mn\n0.259458 0.004184 0.253720 Mn\n0.730754 0.502162 0.236729 Mn\n0.715016 0.249744 0.986036 Mn\n0.287145 0.749959 0.009832 Mn\n0.229336 0.239528 0.487056 Mn\n0.771938 0.760878 0.507579 Mn\n0.484557 0.237931 0.736928 Mn\n0.020780 0.752626 0.763560 Mn\n0.977455 0.242638 0.239143 Mn\n0.531329 0.761511 0.265065 Mn\n0.980348 0.236817 0.732909 Mn\n0.519283 0.754648 0.766510 Mn\n0.472528 0.244875 0.232967 Mn\n0.025898 0.759558 0.268235 Mn\n0.522973 0.121808 0.851049 O\n0.106616 0.608203 0.898414 O\n0.048668 0.104908 0.365661 O\n0.572660 0.639269 0.373849 O\n0.934106 0.141984 0.864211 O\n0.523601 0.679276 0.907703 O\n0.450611 0.144376 0.364663 O\n0.010538 0.685884 0.409699 O\n0.721127 0.131485 0.648184 O\n0.270764 0.642071 0.678140 O\n0.226810 0.127274 0.151990 O\n0.771654 0.657467 0.172928 O\n0.685446 0.349732 0.861878 O\n0.224538 0.854184 0.894909 O\n0.183918 0.345631 0.370797 O\n0.731983 0.868376 0.391146 O\n0.012408 0.337138 0.608967 O\n0.548849 0.860208 0.638889 O\n0.490748 0.343355 0.103574 O\n0.067255 0.859473 0.140732 O\n0.443010 0.360477 0.624129 O\n0.947745 0.893452 0.641891 O\n0.911864 0.378148 0.110260 O\n0.478112 0.882198 0.151753 O\n0.266129 0.134924 0.613186 O\n0.800161 0.652496 0.632316 O\n0.754286 0.144030 0.110063 O\n0.318395 0.652309 0.143509 O\n0.239163 0.340938 0.824725 O\n0.769011 0.872798 0.845921 O\n0.721752 0.360185 0.323752 O\n0.286570 0.868823 0.348124 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9158767307388254,
"density_atomic": 0.07904729995573631,
"volume": 657.833980782622,
"volume_molar": 7.618401594200162,
"formula_full": "Ca4 Mn16 O32",
"formula_reduced": "CaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -422.7141791100001,
"energy_per_atom": -8.129118829038463,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -374.04217911,
"band_gap": 0.2531999999999996,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.050000Z",
"spacegroup": 1
},
{
"id": "mp-1004",
"created_at": "2022-09-04T14:41:28.886115Z",
"structure_string": "Nb3 Si1\n1.0\n4.083869 0.000000 0.000000\n0.000000 4.083869 0.000000\n0.000000 0.000000 4.083869\nNb Si\n3 1\ndirect\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Si"
],
"chemical_system": "Nb-Si",
"density": 7.479896923636696,
"density_atomic": 0.05872791514495705,
"volume": 68.11071004524632,
"volume_molar": 10.254307078900482,
"formula_full": "Nb3 Si1",
"formula_reduced": "Nb3Si",
"formula_anonymous": "AB3",
"energy": -36.591200830000005,
"energy_per_atom": -9.147800207500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.66220083,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:20.980000Z",
"spacegroup": 221
},
{
"id": "mp-10040",
"created_at": "2022-09-04T14:43:01.586452Z",
"structure_string": "Al1 Pt3 C1\n1.0\n4.185150 0.000000 0.000000\n0.000000 4.185150 0.000000\n0.000000 0.000000 4.185150\nAl Pt C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Pt",
"C"
],
"chemical_system": "Al-C-Pt",
"density": 14.140688509233518,
"density_atomic": 0.06820825200271806,
"volume": 73.3049133087409,
"volume_molar": 8.829050126896702,
"formula_full": "Al1 Pt3 C1",
"formula_reduced": "AlPt3C",
"formula_anonymous": "ABC3",
"energy": -30.12851618,
"energy_per_atom": -6.025703236,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -30.12851618,
"band_gap": 0.0,
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"total_magnetization": 0.0007804,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.808000Z",
"spacegroup": 221
},
{
"id": "mp-1004037",
"created_at": "2022-09-04T14:40:17.140577Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.212860 0.000000 0.000000\n0.000000 5.725642 0.000000\n0.000000 0.000000 11.402948\nCa Mn O\n4 4 8\ndirect\n0.250000 0.995476 0.135441 Ca\n0.750000 0.004524 0.864559 Ca\n0.750000 0.495476 0.364559 Ca\n0.250000 0.504524 0.635441 Ca\n0.250000 0.490957 0.111813 Mn\n0.750000 0.509043 0.888187 Mn\n0.750000 0.990957 0.388187 Mn\n0.250000 0.009043 0.611813 Mn\n0.750000 0.273732 0.194713 O\n0.250000 0.726268 0.805287 O\n0.250000 0.773732 0.305287 O\n0.750000 0.226268 0.694713 O\n0.750000 0.734764 0.048427 O\n0.250000 0.265236 0.951573 O\n0.750000 0.765236 0.548427 O\n0.250000 0.234764 0.451573 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.0218922929918985,
"density_atomic": 0.07627581332977708,
"volume": 209.76505266255626,
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"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
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"energy": -124.02851194,
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"updated_at": "2021-11-28T01:34:49.151000Z",
"spacegroup": 62
},
{
"id": "mp-1004038",
"created_at": "2022-09-04T14:41:07.233880Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n5.793220 0.000000 0.000000\n0.000000 5.689166 0.000000\n0.000000 0.397326 10.945710\nCa Mn O\n4 8 16\ndirect\n0.580231 0.268389 0.094512 Ca\n0.419769 0.731611 0.905488 Ca\n0.919769 0.268389 0.594512 Ca\n0.080231 0.731611 0.405488 Ca\n0.045160 0.638662 0.124670 Mn\n0.087235 0.134462 0.150344 Mn\n0.912765 0.865538 0.849656 Mn\n0.954840 0.361338 0.875330 Mn\n0.587235 0.865538 0.349656 Mn\n0.545160 0.361338 0.375330 Mn\n0.454840 0.638662 0.624670 Mn\n0.412765 0.134462 0.650344 Mn\n0.904622 0.878819 0.225549 O\n0.893969 0.381101 0.211436 O\n0.106031 0.618899 0.788564 O\n0.095378 0.121181 0.774451 O\n0.393969 0.618899 0.288564 O\n0.404622 0.121181 0.274451 O\n0.595378 0.878819 0.725549 O\n0.606031 0.381101 0.711436 O\n0.224016 0.896604 0.053221 O\n0.216928 0.394559 0.039875 O\n0.783072 0.605441 0.960125 O\n0.775984 0.103396 0.946779 O\n0.275984 0.896604 0.553221 O\n0.283072 0.394559 0.539875 O\n0.716928 0.605441 0.460125 O\n0.724016 0.103396 0.446779 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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],
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"density": 3.939238222858905,
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"volume": 360.7551709348021,
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"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -226.47687386,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:15.817000Z",
"spacegroup": 14
},
{
"id": "mp-10041",
"created_at": "2022-09-04T14:42:48.388946Z",
"structure_string": "Tb3 Al1 C1\n1.0\n5.374107 0.000000 0.000000\n0.000000 5.374107 0.000000\n0.000000 0.000000 5.374107\nTb Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Al",
"C"
],
"chemical_system": "Al-C-Tb",
"density": 5.518039521550573,
"density_atomic": 0.03221447640732707,
"volume": 155.20972424877803,
"volume_molar": 18.69389613493853,
"formula_full": "Tb3 Al1 C1",
"formula_reduced": "Tb3AlC",
"formula_anonymous": "ABC3",
"energy": -19.72877756,
"energy_per_atom": -3.9457555120000003,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -19.72877756,
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"updated_at": "2021-11-28T01:35:56.874000Z",
"spacegroup": 221
},
{
"id": "mp-1004373",
"created_at": "2022-09-04T14:47:30.114709Z",
"structure_string": "Li4 Mn4 O8\n1.0\n2.873243 0.000000 0.000000\n0.000000 5.301665 0.000000\n0.000000 0.000000 10.086128\nLi Mn O\n4 4 8\ndirect\n0.250000 0.102494 0.605663 Li\n0.750000 0.897506 0.394337 Li\n0.250000 0.397506 0.105663 Li\n0.750000 0.602494 0.894337 Li\n0.750000 0.606675 0.632429 Mn\n0.250000 0.393325 0.367571 Mn\n0.250000 0.106675 0.867571 Mn\n0.750000 0.893325 0.132429 Mn\n0.250000 0.453736 0.737745 O\n0.750000 0.546264 0.262255 O\n0.750000 0.953736 0.762255 O\n0.250000 0.046264 0.237745 O\n0.250000 0.745661 0.520472 O\n0.750000 0.254339 0.479528 O\n0.250000 0.754339 0.020472 O\n0.750000 0.245661 0.979528 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.058476967082754,
"density_atomic": 0.10413839207935129,
"volume": 153.64170389541192,
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"formula_full": "Li4 Mn4 O8",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -118.14329677,
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"updated_at": "2021-11-28T01:38:07.824000Z",
"spacegroup": 62
},
{
"id": "mp-1004375",
"created_at": "2022-09-04T14:43:37.923404Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-2.915199 2.930689 4.413065\n2.915199 -2.930689 4.413065\n2.915199 2.930689 -4.413065\nMg Mn O\n1 4 8\ndirect\n0.613786 0.113786 0.500000 Mg\n0.248124 0.992520 0.744396 Mn\n0.248124 0.503728 0.255604 Mn\n0.754506 0.499748 0.254758 Mn\n0.244990 0.499748 0.745242 Mn\n0.037315 0.750784 0.286532 O\n0.464252 0.750784 0.713468 O\n0.030617 0.752976 0.722359 O\n0.030617 0.308259 0.277641 O\n0.025432 0.249271 0.776161 O\n0.473109 0.249271 0.223839 O\n0.476629 0.702013 0.225384 O\n0.476629 0.251245 0.774616 O\n",
"nsites": 13,
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"elements": [
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"Mn",
"O"
],
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"density": 4.096518574599136,
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"volume": 150.8128183873703,
"volume_molar": 6.98627708262354,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -104.7136827,
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"formation_energy_per_atom": null,
"energy_uncorrected": -92.5456827,
"band_gap": 0.2765999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0003033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.190000Z",
"spacegroup": 44
},
{
"id": "mp-1004376",
"created_at": "2022-09-04T14:42:13.330981Z",
"structure_string": "Na4 Mn8 O16\n1.0\n4.240190 -4.609373 0.000000\n4.240190 4.609373 0.000000\n0.000000 0.000000 8.430262\nNa Mn O\n4 8 16\ndirect\n0.244737 0.755263 0.250000 Na\n0.727200 0.727200 0.500000 Na\n0.755263 0.244737 0.750000 Na\n0.272800 0.272800 0.000000 Na\n0.236211 0.509248 0.622560 Mn\n0.238556 0.009120 0.627507 Mn\n0.490752 0.763789 0.877440 Mn\n0.990880 0.761444 0.872493 Mn\n0.761444 0.990880 0.127507 Mn\n0.763789 0.490752 0.122560 Mn\n0.009120 0.238556 0.372493 Mn\n0.509248 0.236211 0.377440 Mn\n0.956886 0.760168 0.106590 O\n0.986357 0.224183 0.146684 O\n0.239936 0.464890 0.393230 O\n0.239832 0.043114 0.393410 O\n0.564015 0.222659 0.140181 O\n0.535110 0.760064 0.106770 O\n0.777341 0.435985 0.359819 O\n0.775817 0.013643 0.353316 O\n0.464890 0.239936 0.606770 O\n0.435985 0.777341 0.640181 O\n0.760168 0.956886 0.893410 O\n0.760064 0.535110 0.893230 O\n0.013643 0.775817 0.646684 O\n0.043114 0.239832 0.606590 O\n0.224183 0.986357 0.853316 O\n0.222659 0.564015 0.859819 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.9680392769879607,
"density_atomic": 0.08496886021417716,
"volume": 329.53248907213384,
"volume_molar": 7.0874679792341135,
"formula_full": "Na4 Mn8 O16",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -212.40814014,
"energy_per_atom": -7.586005005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.07214014,
"band_gap": 0.5114999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0018672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.009000Z",
"spacegroup": 20
}
]
}