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{
"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",
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"chemical_system": "Ca-Mn-O",
"density": 4.0218922929918985,
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"volume": 209.76505266255626,
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"formula_full": "Ca4 Mn4 O8",
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"updated_at": "2021-11-28T01:34:49.151000Z",
"spacegroup": 62
},
{
"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,
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"elements": [
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"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,
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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-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,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:20.980000Z",
"spacegroup": 221
},
{
"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_magnetic": true,
"total_magnetization": 56.0012904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.050000Z",
"spacegroup": 1
},
{
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -190.83445697,
"band_gap": 0.7755000000000003,
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"total_magnetization": 28.0005351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.243000Z",
"spacegroup": 62
},
{
"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",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Al",
"C"
],
"chemical_system": "Al-C-Pr",
"density": 5.654872105865764,
"density_atomic": 0.03687818448895807,
"volume": 135.58151165215526,
"volume_molar": 16.32981895245718,
"formula_full": "Pr3 Al1 C1",
"formula_reduced": "Pr3AlC",
"formula_anonymous": "ABC3",
"energy": -28.04960487,
"energy_per_atom": -5.609920974,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -28.04960487,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:37.455000Z",
"spacegroup": 221
},
{
"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,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.39910072927663,
"density_atomic": 0.09525913137552722,
"volume": 167.96290044809834,
"volume_molar": 6.32185143097697,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -122.65907513,
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"updated_at": "2021-11-28T01:36:17.225000Z",
"spacegroup": 227
},
{
"id": "mp-1003854",
"created_at": "2022-09-04T14:47:12.891948Z",
"structure_string": "K4 Mn4 O8\n1.0\n-3.203208 3.203208 5.394211\n3.203208 -3.203208 5.394211\n3.203208 3.203208 -5.394211\nK Mn O\n4 4 8\ndirect\n0.126219 0.378007 0.748211 K\n0.629796 0.378007 0.251789 K\n0.621993 0.370204 0.748211 K\n0.621993 0.873781 0.251789 K\n0.118619 0.868727 0.249892 Mn\n0.131273 0.881381 0.750108 Mn\n0.131273 0.381165 0.249892 Mn\n0.618835 0.868727 0.750108 Mn\n0.316182 0.124953 0.191229 O\n0.875047 0.683818 0.808771 O\n0.875047 0.066276 0.191229 O\n0.933724 0.124953 0.808771 O\n0.366873 0.059508 0.692635 O\n0.940492 0.633127 0.307365 O\n0.325761 0.633127 0.692635 O\n0.366873 0.674239 0.307365 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7813123368160184,
"density_atomic": 0.07227061993763712,
"volume": 221.3901031125307,
"volume_molar": 8.332764773841088,
"formula_full": "K4 Mn4 O8",
"formula_reduced": "KMnO2",
"formula_anonymous": "ABC2",
"energy": -109.47280662,
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"updated_at": "2021-11-28T01:37:53.799000Z",
"spacegroup": 119
},
{
"id": "mp-10038",
"created_at": "2022-09-04T14:40:09.890538Z",
"structure_string": "Er3 Al1 C1\n1.0\n5.303405 0.000000 0.000000\n0.000000 5.303405 0.000000\n0.000000 0.000000 5.303405\nEr Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
"Er",
"Al",
"C"
],
"chemical_system": "Al-C-Er",
"density": 6.020002827954106,
"density_atomic": 0.03352012450996881,
"volume": 149.16412373447514,
"volume_molar": 17.965746989421323,
"formula_full": "Er3 Al1 C1",
"formula_reduced": "Er3AlC",
"formula_anonymous": "ABC3",
"energy": -19.45105464,
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"energy_uncorrected": -19.45105464,
"band_gap": 0.0,
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"total_magnetization": 6.6e-06,
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"updated_at": "2021-11-28T01:34:45.943000Z",
"spacegroup": 221
},
{
"id": "mp-1003771",
"created_at": "2022-09-04T14:45:12.043481Z",
"structure_string": "Mg2 Mn12 O24\n1.0\n2.904163 4.946961 0.000000\n-2.904163 4.946961 0.000000\n0.000000 0.904109 14.464567\nMg Mn O\n2 12 24\ndirect\n0.761465 0.509551 0.187058 Mg\n0.509551 0.761465 0.687058 Mg\n0.241509 0.991144 0.488810 Mn\n0.743170 0.494863 0.491162 Mn\n0.492558 0.243835 0.160794 Mn\n0.028205 0.778708 0.158744 Mn\n0.488429 0.243587 0.841456 Mn\n0.992228 0.739163 0.841385 Mn\n0.494863 0.743170 0.991162 Mn\n0.991144 0.241509 0.988810 Mn\n0.243835 0.492558 0.660794 Mn\n0.778708 0.028205 0.658744 Mn\n0.243587 0.488429 0.341456 Mn\n0.739163 0.992228 0.341385 Mn\n0.346574 0.096846 0.935201 O\n0.841370 0.593588 0.933009 O\n0.656339 0.406526 0.066161 O\n0.161467 0.913802 0.062158 O\n0.593588 0.841370 0.433009 O\n0.096846 0.346574 0.435201 O\n0.406526 0.656339 0.566161 O\n0.913802 0.161467 0.562158 O\n0.834775 0.084942 0.892256 O\n0.334343 0.586293 0.892661 O\n0.675050 0.889148 0.115716 O\n0.138777 0.426400 0.115811 O\n0.586293 0.334343 0.392661 O\n0.084942 0.834775 0.392256 O\n0.426400 0.138777 0.615811 O\n0.889148 0.675050 0.615716 O\n0.656418 0.908185 0.774172 O\n0.145756 0.395910 0.777874 O\n0.839510 0.122948 0.222571 O\n0.372892 0.590563 0.222299 O\n0.395910 0.145756 0.277874 O\n0.908185 0.656418 0.274172 O\n0.590563 0.372892 0.722299 O\n0.122948 0.839510 0.722571 O\n",
"nsites": 38,
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"elements": [
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"O"
],
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"density": 4.362325012804869,
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"volume": 415.61853555131063,
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"formula_full": "Mg2 Mn12 O24",
"formula_reduced": "MgMn6O12",
"formula_anonymous": "AB6C12",
"energy": -307.3695989800001,
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"updated_at": "2021-11-28T01:36:56.960000Z",
"spacegroup": 9
},
{
"id": "mp-1003770",
"created_at": "2022-09-04T14:44:04.213159Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n10.863364 0.000000 0.000000\n0.000000 5.719706 0.000000\n0.000000 2.777793 5.045042\nMg Mn O\n4 8 16\ndirect\n0.113548 0.161244 0.957206 Mg\n0.886452 0.838756 0.042794 Mg\n0.386452 0.161244 0.457206 Mg\n0.613548 0.838756 0.542794 Mg\n0.142891 0.429839 0.405100 Mn\n0.121210 0.878012 0.506047 Mn\n0.878790 0.121988 0.493953 Mn\n0.857109 0.570161 0.594900 Mn\n0.378790 0.878012 0.006047 Mn\n0.357109 0.429839 0.905100 Mn\n0.642891 0.570161 0.094900 Mn\n0.621210 0.121988 0.993953 Mn\n0.208600 0.070795 0.660970 O\n0.191281 0.524637 0.681796 O\n0.808719 0.475363 0.318204 O\n0.791400 0.929205 0.339030 O\n0.308719 0.524637 0.181796 O\n0.291400 0.070795 0.160970 O\n0.708600 0.929205 0.839030 O\n0.691281 0.475363 0.818204 O\n0.054742 0.772078 0.243864 O\n0.052784 0.228585 0.266108 O\n0.947216 0.771415 0.733892 O\n0.945258 0.227922 0.756136 O\n0.552784 0.771415 0.233892 O\n0.554742 0.227922 0.256136 O\n0.445258 0.772078 0.743864 O\n0.447216 0.228585 0.766108 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.199167690406587,
"density_atomic": 0.08932133541022037,
"volume": 313.4749371066408,
"volume_molar": 6.742107842815494,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -222.71258708,
"energy_per_atom": -7.954020967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.37658708,
"band_gap": 0.7710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9969201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.829000Z",
"spacegroup": 14
},
{
"id": "mp-1003769",
"created_at": "2022-09-04T14:46:17.733610Z",
"structure_string": "Li3 Mn4 O8\n1.0\n2.869361 5.009717 0.000000\n-2.869361 5.009717 0.000000\n0.000000 4.466939 5.134252\nLi Mn O\n3 4 8\ndirect\n0.768267 0.231733 0.000000 Li\n0.231733 0.768267 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.708451 0.708451 0.531739 Mn\n0.291549 0.291549 0.468261 Mn\n0.571596 0.571596 0.149176 O\n0.077501 0.077501 0.144837 O\n0.521951 0.004121 0.678490 O\n0.004121 0.521951 0.678490 O\n0.428404 0.428404 0.850824 O\n0.922499 0.922499 0.855163 O\n0.478049 0.995879 0.321510 O\n0.995879 0.478049 0.321510 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.14633098315458,
"density_atomic": 0.101621522706471,
"volume": 147.60652665407108,
"volume_molar": 5.926048537370053,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -112.8269146,
"energy_per_atom": -7.521794306666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.6589146,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.745000Z",
"spacegroup": 12
}
]
}