HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10144",
"results": [
{
"id": "mp-561087",
"created_at": "2022-09-04T14:44:59.742328Z",
"structure_string": "Li2 Fe2 Mo4 O16\n1.0\n6.868023 0.000000 0.000000\n-1.880792 7.013714 0.000000\n-2.582580 -0.829884 6.979532\nLi Fe Mo O\n2 2 4 16\ndirect\n0.773166 0.449017 0.252467 Li\n0.226834 0.550983 0.747533 Li\n0.403594 0.100875 0.319140 Fe\n0.596406 0.899125 0.680860 Fe\n0.821738 0.966048 0.215437 Mo\n0.333232 0.577266 0.286873 Mo\n0.178262 0.033952 0.784563 Mo\n0.666768 0.422734 0.713127 Mo\n0.575262 0.159783 0.610854 O\n0.241558 0.040757 0.038459 O\n0.719004 0.728418 0.259410 O\n0.888592 0.950679 0.656857 O\n0.424738 0.840217 0.389146 O\n0.689297 0.131790 0.274941 O\n0.518679 0.613432 0.656189 O\n0.905705 0.513097 0.668996 O\n0.253118 0.576154 0.039604 O\n0.481321 0.386568 0.343811 O\n0.758442 0.959243 0.961541 O\n0.094295 0.486903 0.331004 O\n0.111408 0.049321 0.343143 O\n0.280996 0.271582 0.740590 O\n0.746882 0.423846 0.960396 O\n0.310703 0.868210 0.725059 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Li-Mo-O",
"density": 3.779961931383306,
"density_atomic": 0.0713847011176413,
"volume": 336.206492767242,
"volume_molar": 8.436178432792723,
"formula_full": "Li2 Fe2 Mo4 O16",
"formula_reduced": "LiFe(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -191.09129964,
"energy_per_atom": -7.9621374849999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.77929964,
"band_gap": 2.4559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.211000Z",
"spacegroup": 2
},
{
"id": "mp-1097518",
"created_at": "2022-09-04T14:44:52.589623Z",
"structure_string": "Ta1 Cr2 Re1\n1.0\n-4.716459 5.392366 7.775270\n4.716459 -5.392366 7.775270\n4.716459 5.392366 -7.775270\nTa Cr Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.239991 0.239991 Cr\n0.000000 0.760009 0.760009 Cr\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Re"
],
"chemical_system": "Cr-Re-Ta",
"density": 0.9890874827593946,
"density_atomic": 0.005056955078392557,
"volume": 790.9898225300176,
"volume_molar": 119.08630127507963,
"formula_full": "Ta1 Cr2 Re1",
"formula_reduced": "TaCr2Re",
"formula_anonymous": "ABC2",
"energy": -25.40015703,
"energy_per_atom": -6.3500392575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.40015703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.112000Z",
"spacegroup": 71
},
{
"id": "mp-1043874",
"created_at": "2022-09-04T14:41:52.849927Z",
"structure_string": "Ca2 La2 Fe2 Ni2 O12\n1.0\n5.474427 0.000120 0.000005\n0.000118 5.458759 0.005510\n0.000006 0.013836 7.711688\nCa La Fe Ni O\n2 2 2 2 12\ndirect\n0.541044 0.509150 0.249695 Ca\n0.958966 0.009134 0.749724 Ca\n0.028915 0.994180 0.250233 La\n0.471078 0.494196 0.750272 La\n0.500403 0.999688 0.000388 Fe\n0.999585 0.499706 0.500474 Fe\n0.498382 0.999932 0.499308 Ni\n0.001568 0.499919 0.999352 Ni\n0.013302 0.577879 0.744993 O\n0.220564 0.208124 0.958167 O\n0.209530 0.220674 0.540982 O\n0.290479 0.720680 0.040974 O\n0.279427 0.708159 0.458147 O\n0.486710 0.077933 0.244951 O\n0.516819 0.931480 0.754823 O\n0.724053 0.285129 0.537618 O\n0.716580 0.273670 0.963725 O\n0.783431 0.773678 0.463718 O\n0.775963 0.785196 0.037600 O\n0.983204 0.431493 0.254850 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Ca-Fe-La-Ni-O",
"density": 5.613395886788333,
"density_atomic": 0.08678581413787478,
"volume": 230.4524097478238,
"volume_molar": 6.9390842499129555,
"formula_full": "Ca2 La2 Fe2 Ni2 O12",
"formula_reduced": "CaLaFeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -148.8117848,
"energy_per_atom": -7.4405892399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.9737848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.879000Z",
"spacegroup": 7
},
{
"id": "mp-1202358",
"created_at": "2022-09-04T14:46:24.051337Z",
"structure_string": "Sr2 Fe2 B2 P4 H4 O20\n1.0\n6.535212 -0.028531 -1.385605\n-2.076866 5.993032 -2.279619\n0.013239 -0.008462 9.392874\nSr Fe B P H O\n2 2 2 4 4 20\ndirect\n0.654741 0.888509 0.265631 Sr\n0.345259 0.111491 0.734369 Sr\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.971045 0.725501 0.753409 B\n0.028955 0.274499 0.246591 B\n0.642867 0.374940 0.167149 P\n0.357133 0.625060 0.832851 P\n0.791824 0.035306 0.676216 P\n0.208176 0.964694 0.323784 P\n0.794565 0.748343 0.916990 H\n0.205435 0.251657 0.083010 H\n0.843686 0.392739 0.588669 H\n0.156314 0.607261 0.411331 H\n0.581032 0.522011 0.307702 O\n0.418968 0.477989 0.692298 O\n0.781753 0.540357 0.114192 O\n0.218247 0.459643 0.885808 O\n0.440414 0.204859 0.036748 O\n0.559586 0.795141 0.963252 O\n0.799140 0.260803 0.235216 O\n0.200860 0.739197 0.764784 O\n0.868947 0.131211 0.564116 O\n0.131053 0.868789 0.435884 O\n0.572005 0.839072 0.590781 O\n0.427995 0.160928 0.409219 O\n0.762854 0.217374 0.816621 O\n0.237146 0.782626 0.183379 O\n0.966400 0.941898 0.747581 O\n0.033600 0.058102 0.252419 O\n0.923894 0.707140 0.895828 O\n0.076106 0.292860 0.104172 O\n0.819268 0.539207 0.604502 O\n0.180732 0.460793 0.395498 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Sr",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-O-P-Sr",
"density": 3.4200983970750456,
"density_atomic": 0.092571764879079,
"volume": 367.2826162967961,
"volume_molar": 6.505375335412871,
"formula_full": "Sr2 Fe2 B2 P4 H4 O20",
"formula_reduced": "SrFeBP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.52802922,
"energy_per_atom": -7.456706741764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.27602922,
"band_gap": 2.4456,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.712000Z",
"spacegroup": 2
},
{
"id": "mp-1174762",
"created_at": "2022-09-04T14:41:00.327376Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.970887 0.000000 0.000000\n0.114702 5.083345 0.000000\n0.668435 0.311635 16.765827\nLi Mn Co O\n8 2 4 14\ndirect\n0.918036 0.624916 0.143918 Li\n0.364842 0.788445 0.285817 Li\n0.787607 0.931021 0.427676 Li\n0.216422 0.072658 0.570847 Li\n0.645214 0.215105 0.712816 Li\n0.073984 0.361389 0.855491 Li\n0.489664 0.492348 0.005399 Li\n0.442658 0.158773 0.141649 Li\n0.996703 0.011929 0.005832 Mn\n0.142750 0.708043 0.713109 Mn\n0.868443 0.282506 0.280721 Co\n0.284106 0.426928 0.427155 Co\n0.714356 0.568703 0.567399 Co\n0.560940 0.850888 0.858647 Co\n0.486648 0.845768 0.063442 O\n0.888602 0.998877 0.225092 O\n0.298777 0.135300 0.357395 O\n0.713912 0.267021 0.499164 O\n0.190922 0.410956 0.640681 O\n0.568272 0.541917 0.785288 O\n0.018087 0.707503 0.926640 O\n0.426032 0.458886 0.221042 O\n0.851354 0.570460 0.356244 O\n0.237913 0.725799 0.496547 O\n0.718156 0.873322 0.639763 O\n0.111825 0.011487 0.788211 O\n0.510372 0.154523 0.937129 O\n0.973404 0.304530 0.066886 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.099752846823498,
"density_atomic": 0.11058528249925804,
"volume": 253.19824995869465,
"volume_molar": 5.445698219417583,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.63652549,
"energy_per_atom": -6.522733053214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.13052549,
"band_gap": 0.2601,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.051000Z",
"spacegroup": 1
},
{
"id": "mp-800964",
"created_at": "2022-09-04T14:41:14.456467Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n7.891794 0.000000 0.000000\n-1.017616 6.271187 0.000000\n-1.437480 -2.249178 5.540856\nLi Fe P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.368200 0.228635 0.682165 Fe\n0.631800 0.771365 0.317835 Fe\n0.821833 0.209898 0.549448 P\n0.451372 0.318322 0.233090 P\n0.548628 0.681678 0.766910 P\n0.178167 0.790102 0.450552 P\n0.790532 0.036228 0.385542 O\n0.688661 0.188541 0.715808 O\n0.416137 0.207278 0.999190 O\n0.276888 0.208895 0.327185 O\n0.725398 0.343869 0.399226 O\n0.087233 0.317014 0.694845 O\n0.576325 0.494098 0.769881 O\n0.423675 0.505902 0.230119 O\n0.912767 0.682986 0.305155 O\n0.274602 0.656131 0.600774 O\n0.723112 0.791105 0.672815 O\n0.583863 0.792722 0.000810 O\n0.311339 0.811459 0.284192 O\n0.209468 0.963772 0.614458 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.867007282280067,
"density_atomic": 0.08022695811771266,
"volume": 274.2220385287523,
"volume_molar": 7.5063805250649525,
"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -124.06981487,
"energy_per_atom": -5.639537039545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.93981487,
"band_gap": 0.0373000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.019000Z",
"spacegroup": 2
},
{
"id": "mp-1188668",
"created_at": "2022-09-04T14:42:07.385254Z",
"structure_string": "Fe2 P2 H4 O10\n1.0\n-3.071441 -3.929504 1.412938\n-3.071441 3.929504 1.412938\n-0.098408 0.000000 -7.548291\nFe P H O\n2 2 4 10\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.081830 0.918170 0.250000 P\n0.918170 0.081830 0.750000 P\n0.635024 0.551905 0.204118 H\n0.448095 0.364976 0.295882 H\n0.364976 0.448095 0.795882 H\n0.551905 0.635024 0.704118 H\n0.762778 0.826590 0.151041 O\n0.173410 0.237222 0.348959 O\n0.237222 0.173410 0.848959 O\n0.826590 0.762778 0.651041 O\n0.158159 0.770601 0.401148 O\n0.229399 0.841841 0.098852 O\n0.841841 0.229399 0.598852 O\n0.770601 0.158159 0.901148 O\n0.615785 0.384215 0.250000 O\n0.384215 0.615785 0.750000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 3.0589863443298992,
"density_atomic": 0.09820127034809475,
"volume": 183.29701781041396,
"volume_molar": 6.13244690079189,
"formula_full": "Fe2 P2 H4 O10",
"formula_reduced": "FePH2O5",
"formula_anonymous": "ABC2D5",
"energy": -126.62202825,
"energy_per_atom": -7.034557125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.24002825,
"band_gap": 2.0601000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.999723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.010000Z",
"spacegroup": 15
},
{
"id": "mp-1175850",
"created_at": "2022-09-04T14:48:17.736816Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.073257 0.000000 0.000000\n-0.933161 6.582993 0.000000\n-0.695428 -1.332439 8.578371\nLi Mn Co O\n9 2 5 16\ndirect\n0.254626 0.690975 0.819255 Li\n0.237060 0.936119 0.560798 Li\n0.740194 0.578267 0.942769 Li\n0.755502 0.807637 0.686135 Li\n0.256936 0.440009 0.066980 Li\n0.257063 0.181418 0.305657 Li\n0.740518 0.055475 0.427279 Li\n0.752121 0.309104 0.190472 Li\n0.498193 0.875817 0.125391 Li\n0.000154 0.993778 0.998814 Mn\n0.499717 0.375539 0.626029 Mn\n0.006887 0.249253 0.752227 Co\n0.998821 0.504144 0.494622 Co\n0.005832 0.762143 0.249326 Co\n0.502103 0.116861 0.883529 Co\n0.502739 0.631425 0.365927 Co\n0.128902 0.971817 0.790083 O\n0.138628 0.232333 0.550991 O\n0.648888 0.861756 0.906775 O\n0.630505 0.122030 0.668536 O\n0.107533 0.738277 0.030381 O\n0.117949 0.476619 0.292445 O\n0.617529 0.347448 0.420971 O\n0.633398 0.595738 0.171150 O\n0.370120 0.397555 0.832025 O\n0.378638 0.630989 0.588869 O\n0.890977 0.259881 0.956916 O\n0.855163 0.517121 0.704303 O\n0.362158 0.150152 0.076218 O\n0.355176 0.890107 0.344440 O\n0.868525 0.773094 0.466881 O\n0.887442 0.027114 0.203807 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1905709051694595,
"density_atomic": 0.1116952994917085,
"volume": 286.49370336641124,
"volume_molar": 5.391579401644419,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.52310654,
"energy_per_atom": -6.516347079375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.00510654,
"band_gap": 0.3847999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.790000Z",
"spacegroup": 1
},
{
"id": "mp-1175724",
"created_at": "2022-09-04T14:40:55.871365Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.046658 0.000000 0.000000\n-1.717602 -5.590325 0.000000\n-1.590089 0.290563 -9.992793\nLi Mn Co O\n9 2 5 16\ndirect\n0.991799 0.245451 0.244225 Li\n0.499410 0.875815 0.627139 Li\n0.996836 0.000624 0.496296 Li\n0.500082 0.626148 0.881394 Li\n0.004311 0.750060 0.753636 Li\n0.506591 0.377318 0.123369 Li\n0.006720 0.504714 0.002293 Li\n0.496976 0.121050 0.368575 Li\n0.500597 0.874730 0.126097 Li\n0.001967 0.997843 0.006949 Mn\n0.496631 0.629215 0.367389 Mn\n0.002016 0.251685 0.752012 Co\n0.998162 0.497304 0.499466 Co\n0.502908 0.118308 0.883927 Co\n0.997650 0.750723 0.248425 Co\n0.496423 0.371328 0.625501 Co\n0.765361 0.177118 0.054433 O\n0.243487 0.791966 0.426090 O\n0.748906 0.910846 0.313708 O\n0.242948 0.551976 0.683126 O\n0.730265 0.667585 0.552106 O\n0.242982 0.296394 0.939533 O\n0.744402 0.415763 0.807577 O\n0.219497 0.042760 0.180533 O\n0.258959 0.335336 0.437838 O\n0.767757 0.947885 0.824974 O\n0.253460 0.082749 0.686856 O\n0.783521 0.706593 0.069631 O\n0.248447 0.838091 0.936240 O\n0.742669 0.461820 0.313273 O\n0.248644 0.577821 0.203244 O\n0.759616 0.202978 0.564152 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2585372671209045,
"density_atomic": 0.11350687202569516,
"volume": 281.9212566509276,
"volume_molar": 5.305529658712413,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.65882984,
"energy_per_atom": -6.5518384325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.14082984,
"band_gap": 1.2695,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.271000Z",
"spacegroup": 1
},
{
"id": "mp-727209",
"created_at": "2022-09-04T14:39:05.516517Z",
"structure_string": "Ba2 Al2 O10\n1.0\n-5.799773 0.000000 0.000000\n1.904606 6.306911 0.000000\n-0.004580 -1.552405 -6.703054\nBa Al O\n2 2 10\ndirect\n0.267678 0.039755 0.266177 Ba\n0.732322 0.960245 0.733823 Ba\n0.368319 0.359249 0.838278 Al\n0.631681 0.640751 0.161722 Al\n0.135202 0.256671 0.001175 O\n0.864798 0.743329 0.998825 O\n0.174534 0.294432 0.604129 O\n0.825466 0.705568 0.395871 O\n0.545896 0.273706 0.631695 O\n0.454104 0.726294 0.368305 O\n0.239852 0.033803 0.734116 O\n0.760148 0.966197 0.265884 O\n0.462368 0.657027 0.931680 O\n0.537632 0.342973 0.068320 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.3091159855622263,
"density_atomic": 0.05709888389806638,
"volume": 245.1886804826688,
"volume_molar": 10.546862475894974,
"formula_full": "Ba2 Al2 O10",
"formula_reduced": "BaAlO5",
"formula_anonymous": "ABC5",
"energy": -85.15431058,
"energy_per_atom": -6.0824507557142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.28431058,
"band_gap": 0.9824,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.110000Z",
"spacegroup": 2
},
{
"id": "mp-759656",
"created_at": "2022-09-04T14:41:34.439766Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.423452 0.000000 0.000000\n0.000000 4.959883 0.000000\n0.000000 1.840577 7.549177\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.793529 0.080871 0.683870 Li\n0.640043 0.135172 0.388052 Li\n0.140043 0.864828 0.611948 Li\n0.293529 0.919129 0.316130 Li\n0.846524 0.609858 0.944278 Li\n0.346524 0.390142 0.055722 Li\n0.496540 0.750483 0.748107 Mn\n0.996540 0.249517 0.251893 Mn\n0.642546 0.115652 0.026211 P\n0.142546 0.884348 0.973789 P\n0.857655 0.622677 0.529232 P\n0.357655 0.377323 0.470768 P\n0.499624 0.702999 0.242328 H\n0.999624 0.297001 0.757672 H\n0.480548 0.174190 0.573190 O\n0.795142 0.241233 0.086016 O\n0.184817 0.086464 0.093610 O\n0.553715 0.960329 0.199902 O\n0.980548 0.825810 0.426810 O\n0.708492 0.782207 0.564902 O\n0.053715 0.039671 0.800098 O\n0.684817 0.913536 0.906390 O\n0.322159 0.627019 0.552646 O\n0.928104 0.493519 0.723218 O\n0.295142 0.758767 0.913984 O\n0.034090 0.651432 0.077171 O\n0.428104 0.506481 0.276782 O\n0.822159 0.372981 0.447354 O\n0.208492 0.217793 0.435098 O\n0.534090 0.348568 0.922829 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.8084068904838606,
"density_atomic": 0.0951174303994975,
"volume": 315.3996052458382,
"volume_molar": 6.33126939479624,
"formula_full": "Li6 Mn2 P4 H2 O16",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy": -212.62322617,
"energy_per_atom": -7.0874408723333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.29522617,
"band_gap": 4.417,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9997281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.224000Z",
"spacegroup": 4
},
{
"id": "mp-777801",
"created_at": "2022-09-04T14:48:23.877150Z",
"structure_string": "Li2 Fe2 F8\n1.0\n4.946355 0.000000 0.000000\n0.026241 -6.090720 0.000000\n-2.034274 3.034635 -5.023763\nLi Fe F\n2 2 8\ndirect\n0.502769 0.996177 0.998800 Li\n0.997516 0.498951 0.996971 Li\n0.249176 0.160166 0.499826 Fe\n0.751050 0.829180 0.501142 Fe\n0.333637 0.790486 0.291496 F\n0.312928 0.212805 0.247601 F\n0.832296 0.990690 0.291094 F\n0.815587 0.525217 0.247640 F\n0.690958 0.769204 0.750774 F\n0.665817 0.196481 0.712149 F\n0.186951 0.467823 0.750140 F\n0.167063 0.002337 0.710871 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.045241252391049,
"density_atomic": 0.07928630627968622,
"volume": 151.35022128120622,
"volume_molar": 7.595436138438095,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.35499291,
"energy_per_atom": -5.779582742500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.14699291000001,
"band_gap": 3.4706,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.138000Z",
"spacegroup": 15
}
]
}