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=is_magnetic&page=11454",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=11452",
"results": [
{
"id": "mp-760133",
"created_at": "2022-09-04T14:42:24.356104Z",
"structure_string": "Li24 Ag12 F40\n1.0\n5.562339 0.000000 0.000000\n0.000000 9.203921 0.000000\n0.000000 0.000000 19.813483\nLi Ag F\n24 12 40\ndirect\n0.236130 0.723540 0.017494 Li\n0.376630 0.987139 0.044728 Li\n0.827533 0.544600 0.105361 Li\n0.368013 0.730308 0.147072 Li\n0.755445 0.273138 0.202300 Li\n0.187480 0.420287 0.234074 Li\n0.687480 0.920287 0.265926 Li\n0.255445 0.773138 0.297700 Li\n0.868013 0.230308 0.352928 Li\n0.327533 0.044600 0.394639 Li\n0.876630 0.487139 0.455272 Li\n0.736130 0.223540 0.482506 Li\n0.236130 0.776460 0.517494 Li\n0.376630 0.512861 0.544728 Li\n0.827533 0.955400 0.605361 Li\n0.368013 0.769692 0.647072 Li\n0.755445 0.226862 0.702300 Li\n0.187480 0.079713 0.734074 Li\n0.687480 0.579713 0.765926 Li\n0.255445 0.726862 0.797700 Li\n0.868013 0.269692 0.852928 Li\n0.327533 0.455400 0.894639 Li\n0.876630 0.012861 0.955272 Li\n0.736130 0.276460 0.982506 Li\n0.320945 0.400678 0.079598 Ag\n0.855134 0.924579 0.103375 Ag\n0.199328 0.082669 0.225864 Ag\n0.699328 0.582669 0.274136 Ag\n0.355134 0.424579 0.396625 Ag\n0.820945 0.900678 0.420402 Ag\n0.320945 0.099322 0.579598 Ag\n0.855134 0.575421 0.603375 Ag\n0.199328 0.417331 0.725864 Ag\n0.699328 0.917331 0.774136 Ag\n0.355134 0.075421 0.896625 Ag\n0.820945 0.599322 0.920402 Ag\n0.640837 0.092336 0.015084 F\n0.673213 0.447288 0.030898 F\n0.517372 0.800989 0.066036 F\n0.067763 0.693409 0.101162 F\n0.199572 0.065707 0.115352 F\n0.006085 0.390776 0.148079 F\n0.570414 0.566730 0.168100 F\n0.789934 0.066048 0.203810 F\n0.410880 0.851276 0.220147 F\n0.430267 0.283093 0.226713 F\n0.930267 0.783093 0.273287 F\n0.910880 0.351276 0.279853 F\n0.289934 0.566048 0.296190 F\n0.070414 0.066730 0.331900 F\n0.506085 0.890776 0.351921 F\n0.699572 0.565707 0.384648 F\n0.567763 0.193409 0.398838 F\n0.017372 0.300989 0.433964 F\n0.173213 0.947288 0.469102 F\n0.140837 0.592336 0.484916 F\n0.640837 0.407664 0.515084 F\n0.673213 0.052712 0.530898 F\n0.517372 0.699011 0.566036 F\n0.067763 0.806591 0.601162 F\n0.199572 0.434293 0.615352 F\n0.006085 0.109224 0.648079 F\n0.570414 0.933270 0.668100 F\n0.789934 0.433952 0.703810 F\n0.410880 0.648724 0.720147 F\n0.430267 0.216907 0.726713 F\n0.930267 0.716907 0.773287 F\n0.910880 0.148724 0.779853 F\n0.289934 0.933952 0.796190 F\n0.070414 0.433270 0.831900 F\n0.506085 0.609224 0.851921 F\n0.699572 0.934293 0.884648 F\n0.567763 0.306591 0.898838 F\n0.017372 0.199011 0.933964 F\n0.173213 0.552712 0.969102 F\n0.140837 0.907664 0.984916 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.6357538526876043,
"density_atomic": 0.07492425437650053,
"volume": 1014.3577754954191,
"volume_molar": 8.037638559255122,
"formula_full": "Li24 Ag12 F40",
"formula_reduced": "Li6Ag3F10",
"formula_anonymous": "A3B6C10",
"energy": -340.47250384,
"energy_per_atom": -4.479901366315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.99250384,
"band_gap": 0.0767999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.37951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.083000Z",
"spacegroup": 33
},
{
"id": "mp-1186738",
"created_at": "2022-09-04T14:42:28.144947Z",
"structure_string": "Pr3 Np1\n1.0\n5.142927 0.000000 0.000000\n0.000000 5.142927 0.000000\n0.000000 0.000000 5.142927\nPr Np\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Np\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Np"
],
"chemical_system": "Np-Pr",
"density": 8.053406300147003,
"density_atomic": 0.029405523245002282,
"volume": 136.0288666408898,
"volume_molar": 20.479624558367668,
"formula_full": "Pr3 Np1",
"formula_reduced": "Pr3Np",
"formula_anonymous": "AB3",
"energy": -25.73859879,
"energy_per_atom": -6.4346496975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.73859879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2405568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.747000Z",
"spacegroup": 221
},
{
"id": "mp-472",
"created_at": "2022-09-04T14:42:24.359657Z",
"structure_string": "U2 Al4\n1.0\n0.000000 3.860427 3.860427\n3.860427 0.000000 3.860427\n3.860427 3.860427 0.000000\nU Al\n2 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n",
"nsites": 6,
"nelements": 2,
"elements": [
"U",
"Al"
],
"chemical_system": "Al-U",
"density": 8.427795674558903,
"density_atomic": 0.05214530612939931,
"volume": 115.06308899809535,
"volume_molar": 11.548768637115627,
"formula_full": "U2 Al4",
"formula_reduced": "UAl2",
"formula_anonymous": "AB2",
"energy": -38.52287407,
"energy_per_atom": -6.420479011666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.52287407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3777537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.572000Z",
"spacegroup": 227
},
{
"id": "mp-772092",
"created_at": "2022-09-04T14:42:24.364573Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.797838 0.000000 0.000000\n4.887261 8.495766 0.000000\n-0.004715 -0.072184 -13.962532\nLi V P O\n12 6 16 58\ndirect\n0.670559 0.907078 0.938438 Li\n0.666377 0.762064 0.438100 Li\n0.240283 0.905958 0.439779 Li\n0.335378 0.660955 0.114375 Li\n0.088374 0.765973 0.938697 Li\n0.231356 0.324223 0.936476 Li\n0.902532 0.667143 0.560041 Li\n0.099647 0.338993 0.439597 Li\n0.766221 0.099982 0.560215 Li\n0.332166 0.099070 0.057703 Li\n0.955829 0.988791 0.003800 Li\n0.054033 0.037416 0.505675 Li\n0.999703 0.562513 0.753173 V\n0.997042 0.434776 0.246127 V\n0.562849 0.559633 0.250534 V\n0.439018 0.436553 0.748552 V\n0.565843 0.000292 0.749620 V\n0.438151 0.001482 0.252170 V\n0.684698 0.905225 0.157429 P\n0.686887 0.772231 0.655135 P\n0.224317 0.909917 0.657680 P\n0.335445 0.666421 0.872587 P\n0.331248 0.665925 0.370169 P\n0.092413 0.778605 0.156055 P\n0.916521 0.690842 0.341647 P\n0.224457 0.313261 0.155467 P\n0.778689 0.696713 0.840843 P\n0.086391 0.312138 0.657318 P\n0.913958 0.220236 0.842189 P\n0.669132 0.335017 0.631921 P\n0.663200 0.330616 0.129898 P\n0.776270 0.086288 0.341723 P\n0.304470 0.222449 0.342218 P\n0.312456 0.087111 0.841677 P\n0.774794 0.997562 0.430658 O\n0.666099 0.919080 0.658182 O\n0.799367 0.807733 0.921187 O\n0.657292 0.738078 0.163697 O\n0.521589 0.894986 0.170997 O\n0.489130 0.810933 0.833545 O\n0.381769 0.911198 0.671366 O\n0.225154 0.998558 0.930564 O\n0.260567 0.923997 0.160047 O\n0.485742 0.675124 0.330185 O\n0.528090 0.621987 0.670030 O\n0.323731 0.812649 0.329430 O\n0.337556 0.665422 0.980799 O\n0.326959 0.666215 0.477158 O\n0.190383 0.676633 0.835025 O\n0.373475 0.478500 0.169803 O\n0.325575 0.512290 0.831843 O\n0.082501 0.740112 0.661709 O\n0.002462 0.796005 0.247936 O\n0.005025 0.782537 0.430340 O\n0.011680 0.781742 0.065894 O\n0.108546 0.629025 0.168680 O\n0.186692 0.513633 0.326619 O\n0.916590 0.660286 0.840751 O\n0.082275 0.467009 0.672332 O\n0.253998 0.343227 0.662269 O\n0.803613 0.793199 0.741798 O\n0.769708 0.770494 0.563856 O\n0.193699 0.206752 0.421532 O\n0.748687 0.665827 0.341744 O\n0.917056 0.535468 0.330704 O\n0.081545 0.335964 0.159106 O\n0.814026 0.489623 0.672543 O\n0.917675 0.377703 0.834844 O\n0.003550 0.201733 0.923420 O\n0.003391 0.227781 0.565207 O\n0.985988 0.196038 0.742850 O\n0.916836 0.254615 0.342144 O\n0.658731 0.473294 0.178837 O\n0.619550 0.544981 0.835368 O\n0.813281 0.336267 0.175142 O\n0.657312 0.328236 0.023854 O\n0.670419 0.337162 0.525188 O\n0.677784 0.188513 0.670380 O\n0.456069 0.382807 0.337444 O\n0.521153 0.331598 0.679875 O\n0.740528 0.081606 0.840890 O\n0.795466 0.001767 0.247676 O\n0.767579 0.985444 0.066715 O\n0.619126 0.085978 0.330708 O\n0.514179 0.181139 0.171861 O\n0.469183 0.090615 0.827667 O\n0.334687 0.253423 0.841161 O\n0.231779 0.232156 0.064597 O\n0.211609 0.200376 0.241831 O\n0.337137 0.083970 0.343680 O\n0.215465 0.987080 0.566891 O\n0.203326 0.998841 0.748887 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5895653428125525,
"density_atomic": 0.07915727759274743,
"volume": 1162.243103828387,
"volume_molar": 7.607816922384609,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.83273693,
"energy_per_atom": -7.563399314456522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.78673693,
"band_gap": 0.0097,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.125000Z",
"spacegroup": 1
},
{
"id": "mp-1218453",
"created_at": "2022-09-04T14:42:22.420863Z",
"structure_string": "Sr2 Ce2 Sc2 O8\n1.0\n2.858813 -6.206739 0.000000\n2.858813 6.206739 0.000000\n0.000000 0.000000 5.880533\nSr Ce Sc O\n2 2 2 8\ndirect\n0.895648 0.104352 0.485201 Sr\n0.104352 0.895648 0.985201 Sr\n0.607439 0.392561 0.516384 Ce\n0.392561 0.607439 0.016384 Ce\n0.244931 0.755069 0.504973 Sc\n0.755069 0.244931 0.004973 Sc\n0.971991 0.517366 0.258117 O\n0.028009 0.482634 0.758117 O\n0.517366 0.971991 0.758117 O\n0.482634 0.028009 0.258117 O\n0.916408 0.083592 0.065310 O\n0.566034 0.433966 0.911898 O\n0.083592 0.916408 0.565310 O\n0.433966 0.566034 0.411898 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Sc",
"O"
],
"chemical_system": "Ce-O-Sc-Sr",
"density": 5.35812403222978,
"density_atomic": 0.06708603385288758,
"volume": 208.6872512198364,
"volume_molar": 8.976742869023834,
"formula_full": "Sr2 Ce2 Sc2 O8",
"formula_reduced": "SrCeScO4",
"formula_anonymous": "ABCD4",
"energy": -117.87920083,
"energy_per_atom": -8.419942916428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.38320083,
"band_gap": 0.0615999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.706000Z",
"spacegroup": 36
},
{
"id": "mp-1176274",
"created_at": "2022-09-04T14:42:22.427214Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.022825 0.000000 0.000000\n1.040526 7.725601 0.000000\n0.046557 0.125461 12.495375\nLi Mn Co O\n9 2 5 16\ndirect\n0.189792 0.624160 0.064592 Li\n0.938945 0.120583 0.317448 Li\n0.682444 0.625500 0.560111 Li\n0.814207 0.372724 0.936776 Li\n0.566257 0.873798 0.190357 Li\n0.317086 0.376376 0.440419 Li\n0.435930 0.126153 0.809162 Li\n0.057205 0.879652 0.681218 Li\n0.500146 0.999650 0.499347 Li\n0.988747 0.002224 0.000784 Mn\n0.630809 0.746860 0.872653 Mn\n0.758177 0.502287 0.253593 Co\n0.256439 0.496272 0.744876 Co\n0.373558 0.254845 0.129020 Co\n0.114877 0.760473 0.379822 Co\n0.883423 0.237274 0.620227 Co\n0.622272 0.812890 0.024758 O\n0.386830 0.320866 0.278041 O\n0.098369 0.802268 0.516342 O\n0.260723 0.558599 0.895831 O\n0.951736 0.072310 0.149950 O\n0.731991 0.574550 0.397367 O\n0.835725 0.313497 0.765876 O\n0.485114 0.076075 0.652119 O\n0.799042 0.434317 0.107124 O\n0.501532 0.923742 0.346312 O\n0.253652 0.429480 0.600204 O\n0.362715 0.188452 0.976638 O\n0.129068 0.682569 0.233580 O\n0.900416 0.197898 0.483081 O\n0.001592 0.932649 0.850124 O\n0.671179 0.681009 0.722244 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1142786350778415,
"density_atomic": 0.10966180855464465,
"volume": 291.80623976353945,
"volume_molar": 5.4915570328198235,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.33616261,
"energy_per_atom": -6.4792550815625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.81816261,
"band_gap": 0.161,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.158000Z",
"spacegroup": 1
},
{
"id": "mp-849406",
"created_at": "2022-09-04T14:42:27.079565Z",
"structure_string": "K4 Li3 Nb18 P12 W2 O84\n1.0\n10.646731 0.000000 0.000000\n0.000000 10.579714 0.000000\n0.000000 0.032136 15.852106\nK Li Nb P W O\n4 3 18 12 2 84\ndirect\n0.000000 0.497892 0.000116 K\n0.500000 0.608870 0.008061 K\n0.000000 0.999236 0.500082 K\n0.500000 0.996377 0.594413 K\n0.500000 0.191929 0.033908 Li\n0.500000 0.689818 0.464892 Li\n0.500000 0.312552 0.533874 Li\n0.500000 0.172071 0.216699 Nb\n0.823078 0.569623 0.222893 Nb\n0.176922 0.569623 0.222893 Nb\n0.824959 0.072586 0.279432 Nb\n0.175041 0.072586 0.279432 Nb\n0.500000 0.674244 0.282467 Nb\n0.819070 0.364190 0.423497 Nb\n0.180930 0.364190 0.423497 Nb\n0.819627 0.640354 0.578414 Nb\n0.180373 0.640354 0.578414 Nb\n0.500000 0.331537 0.717325 Nb\n0.823914 0.930149 0.723419 Nb\n0.176086 0.930149 0.723419 Nb\n0.824598 0.430126 0.778147 Nb\n0.175402 0.430126 0.778147 Nb\n0.500000 0.828167 0.791155 Nb\n0.819422 0.138220 0.922926 Nb\n0.180578 0.138220 0.922926 Nb\n0.767748 0.285292 0.119574 P\n0.232252 0.285292 0.119574 P\n0.500000 0.881523 0.119689 P\n0.500000 0.380972 0.378249 P\n0.767904 0.785331 0.380351 P\n0.232096 0.785331 0.380351 P\n0.768369 0.214834 0.619364 P\n0.231631 0.214834 0.619364 P\n0.500000 0.620933 0.623004 P\n0.500000 0.120782 0.877715 P\n0.770032 0.714295 0.880224 P\n0.229968 0.714295 0.880224 P\n0.818826 0.857509 0.077125 W\n0.181174 0.857509 0.077125 W\n0.795575 0.996292 0.000878 O\n0.204425 0.996292 0.000878 O\n0.181502 0.261911 0.030845 O\n0.818498 0.261911 0.030845 O\n0.000000 0.871550 0.071979 O\n0.618048 0.827206 0.074353 O\n0.381952 0.827206 0.074353 O\n0.500000 0.027840 0.120523 O\n0.624168 0.259531 0.123974 O\n0.375832 0.259531 0.123974 O\n0.836523 0.691118 0.134263 O\n0.163477 0.691118 0.134263 O\n0.793009 0.427681 0.138846 O\n0.206991 0.427681 0.138846 O\n0.796695 0.941815 0.174780 O\n0.203305 0.941815 0.174780 O\n0.837436 0.203835 0.185913 O\n0.162564 0.203835 0.185913 O\n0.500000 0.833145 0.213058 O\n0.632434 0.600399 0.226241 O\n0.367566 0.600399 0.226241 O\n0.000000 0.533327 0.227054 O\n0.000000 0.028454 0.268285 O\n0.634149 0.097605 0.270529 O\n0.365851 0.097605 0.270529 O\n0.500000 0.331667 0.285672 O\n0.837482 0.704216 0.313454 O\n0.162518 0.704216 0.313454 O\n0.792575 0.444712 0.320705 O\n0.207425 0.444712 0.320705 O\n0.793247 0.927108 0.359584 O\n0.206753 0.927108 0.359584 O\n0.839574 0.188108 0.365359 O\n0.160426 0.188108 0.365359 O\n0.624512 0.758831 0.376069 O\n0.375488 0.758831 0.376069 O\n0.500000 0.527775 0.376866 O\n0.614442 0.329173 0.428323 O\n0.385558 0.329173 0.428323 O\n0.000000 0.377245 0.427353 O\n0.818951 0.763428 0.468925 O\n0.181049 0.763428 0.468925 O\n0.789482 0.500923 0.499819 O\n0.210518 0.500923 0.499819 O\n0.819194 0.237106 0.530651 O\n0.180806 0.237106 0.530651 O\n0.000000 0.622742 0.572576 O\n0.386014 0.672574 0.571847 O\n0.613986 0.672574 0.571847 O\n0.500000 0.473184 0.622520 O\n0.623587 0.238489 0.623306 O\n0.376413 0.238489 0.623306 O\n0.837278 0.812276 0.635723 O\n0.162722 0.812276 0.635723 O\n0.790610 0.071728 0.638713 O\n0.209390 0.071728 0.638713 O\n0.791131 0.556166 0.678673 O\n0.208869 0.556166 0.678673 O\n0.837144 0.295564 0.686010 O\n0.162856 0.295564 0.686010 O\n0.500000 0.668503 0.715253 O\n0.631736 0.898845 0.728822 O\n0.368264 0.898845 0.728822 O\n0.000000 0.971283 0.729608 O\n0.000000 0.471182 0.769827 O\n0.633185 0.402119 0.773152 O\n0.366815 0.402119 0.773152 O\n0.500000 0.168991 0.784787 O\n0.840541 0.795972 0.815198 O\n0.159459 0.795972 0.815198 O\n0.791218 0.055323 0.822057 O\n0.208782 0.055323 0.822057 O\n0.797153 0.572213 0.863519 O\n0.202847 0.572213 0.863519 O\n0.838777 0.310966 0.864262 O\n0.161223 0.310966 0.864262 O\n0.373064 0.736284 0.874895 O\n0.626936 0.736284 0.874895 O\n0.500000 0.974571 0.874636 O\n0.614424 0.170607 0.928363 O\n0.385576 0.170607 0.928363 O\n0.000000 0.122396 0.927859 O\n0.817868 0.739285 0.970626 O\n0.182132 0.739285 0.970626 O\n",
"nsites": 123,
"nelements": 6,
"elements": [
"K",
"Li",
"Nb",
"P",
"W",
"O"
],
"chemical_system": "K-Li-Nb-O-P-W",
"density": 3.6574537064740262,
"density_atomic": 0.06888551898772792,
"volume": 1785.5712173978493,
"volume_molar": 8.742244884694642,
"formula_full": "K4 Li3 Nb18 P12 W2 O84",
"formula_reduced": "K4Li3Nb18P12(WO42)2",
"formula_anonymous": "A2B3C4D12E18F84",
"energy": -1052.71559983,
"energy_per_atom": -8.558663413252033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -986.13159983,
"band_gap": 0.8404,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2488164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.442000Z",
"spacegroup": 6
},
{
"id": "mp-760546",
"created_at": "2022-09-04T14:42:22.427805Z",
"structure_string": "Li1 Cu2 C2 O6\n1.0\n6.529156 -0.120301 0.143567\n0.112422 5.038536 0.024422\n-1.882298 2.547788 3.908667\nLi Cu C O\n1 2 2 6\ndirect\n0.650073 0.635523 0.423990 Li\n0.227069 0.748880 0.842382 Cu\n0.779317 0.257151 0.166686 Cu\n0.254447 0.073001 0.182736 C\n0.747433 0.929097 0.814440 C\n0.266445 0.327820 0.937377 O\n0.184441 0.079729 0.389855 O\n0.316346 0.803725 0.223863 O\n0.736707 0.198076 0.784852 O\n0.787284 0.891729 0.597409 O\n0.720952 0.690738 0.060674 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Li-O",
"density": 3.2541035505063314,
"density_atomic": 0.08485049682618909,
"volume": 129.63978304726734,
"volume_molar": 7.097354741877325,
"formula_full": "Li1 Cu2 C2 O6",
"formula_reduced": "LiCu2(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -75.08783988,
"energy_per_atom": -6.826167261818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.96583988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3031722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.455000Z",
"spacegroup": 1
},
{
"id": "mp-1046486",
"created_at": "2022-09-04T14:42:22.430511Z",
"structure_string": "Ta4 Cr2 O16\n1.0\n2.909923 9.885588 0.000000\n-2.909923 9.885588 0.000000\n0.000000 0.162803 4.979457\nTa Cr O\n4 2 16\ndirect\n0.671018 0.073944 0.246832 Ta\n0.926056 0.328982 0.253168 Ta\n0.328982 0.926056 0.753168 Ta\n0.073944 0.671018 0.746832 Ta\n0.347647 0.652353 0.250000 Cr\n0.652353 0.347647 0.750000 Cr\n0.774246 0.107935 0.914226 O\n0.892065 0.225754 0.585774 O\n0.225754 0.892065 0.085774 O\n0.107935 0.774246 0.414226 O\n0.570600 0.327991 0.420572 O\n0.672009 0.429400 0.079428 O\n0.429400 0.672009 0.579428 O\n0.327991 0.570600 0.920572 O\n0.761889 0.917906 0.575650 O\n0.082094 0.238111 0.924350 O\n0.241674 0.388245 0.646138 O\n0.611755 0.758326 0.853862 O\n0.758326 0.611755 0.353862 O\n0.388245 0.241674 0.146138 O\n0.917906 0.761889 0.075650 O\n0.238111 0.082094 0.424350 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 6.281912571340328,
"density_atomic": 0.07679389490435197,
"volume": 286.4811066999708,
"volume_molar": 7.841952498308196,
"formula_full": "Ta4 Cr2 O16",
"formula_reduced": "Ta2CrO8",
"formula_anonymous": "AB2C8",
"energy": -198.4853642,
"energy_per_atom": -9.02206200909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.4953642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0220247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.857000Z",
"spacegroup": 15
},
{
"id": "mp-1518730",
"created_at": "2022-09-04T14:42:24.371867Z",
"structure_string": "Sm1 Eu1 Mn2 O6\n1.0\n3.845105 0.000000 0.000000\n0.000000 3.845105 0.000000\n0.000000 -0.000000 7.717973\nSm Eu Mn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.248335 Mn\n0.000000 -0.000000 0.751665 Mn\n-0.000000 0.500000 0.764564 O\n-0.000000 0.500000 0.235436 O\n0.500000 -0.000000 0.235436 O\n0.500000 0.000000 0.764564 O\n0.000000 -0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sm",
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O-Sm",
"density": 7.395390245848468,
"density_atomic": 0.08763555421451491,
"volume": 114.1089377437145,
"volume_molar": 6.871800850667256,
"formula_full": "Sm1 Eu1 Mn2 O6",
"formula_reduced": "SmEuMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -89.99218075,
"energy_per_atom": -8.999218075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.53418075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.779000Z",
"spacegroup": 123
},
{
"id": "mp-1041196",
"created_at": "2022-09-04T14:42:26.588025Z",
"structure_string": "Ti6 P6 O26\n1.0\n6.377872 0.000000 0.000000\n0.000000 7.681426 0.000000\n0.000000 1.543470 10.352835\nTi P O\n6 6 26\ndirect\n0.250000 0.646523 0.189649 Ti\n0.750000 0.353477 0.810351 Ti\n0.250000 0.209232 0.441522 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.790768 0.558478 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.779369 0.480546 P\n0.750000 0.220631 0.519454 P\n0.250000 0.255977 0.765192 P\n0.750000 0.744023 0.234808 P\n0.750000 0.695998 0.879526 P\n0.250000 0.304002 0.120474 P\n0.750000 0.667588 0.734177 O\n0.551567 0.250613 0.435500 O\n0.250000 0.204497 0.627100 O\n0.552882 0.796530 0.912125 O\n0.750000 0.341874 0.622405 O\n0.750000 0.131461 0.901602 O\n0.250000 0.658126 0.377595 O\n0.052882 0.203470 0.087875 O\n0.250000 0.978416 0.413522 O\n0.750000 0.021584 0.586478 O\n0.053813 0.361648 0.788378 O\n0.250000 0.868539 0.098398 O\n0.553813 0.638352 0.211622 O\n0.750000 0.501224 0.945961 O\n0.750000 0.795503 0.372900 O\n0.447118 0.203470 0.087875 O\n0.948433 0.250613 0.435500 O\n0.448433 0.749387 0.564500 O\n0.446187 0.361648 0.788378 O\n0.250000 0.332412 0.265823 O\n0.750000 0.917062 0.131015 O\n0.250000 0.082938 0.868985 O\n0.946187 0.638352 0.211622 O\n0.947118 0.796530 0.912125 O\n0.051567 0.749387 0.564500 O\n0.250000 0.498776 0.054039 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.9106371564504245,
"density_atomic": 0.07492153283982557,
"volume": 507.19731110200377,
"volume_molar": 8.037930527762573,
"formula_full": "Ti6 P6 O26",
"formula_reduced": "Ti3P3O13",
"formula_anonymous": "A3B3C13",
"energy": -323.94339075999994,
"energy_per_atom": -8.524826072631578,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.08139076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.048000Z",
"spacegroup": 11
},
{
"id": "mp-1210801",
"created_at": "2022-09-04T14:42:26.574530Z",
"structure_string": "Mn2 Ag4 Sn2 S8\n1.0\n0.000000 0.000000 -6.786742\n0.000000 -7.198427 0.000000\n-8.001963 0.000000 0.000000\nMn Ag Sn S\n2 4 2 8\ndirect\n0.505197 0.345828 0.000000 Mn\n0.005197 0.654172 0.500000 Mn\n0.517351 0.827529 0.751778 Ag\n0.017351 0.172471 0.748222 Ag\n0.017351 0.172471 0.251778 Ag\n0.517351 0.827529 0.248222 Ag\n0.001154 0.661041 0.000000 Sn\n0.501154 0.338959 0.500000 Sn\n0.859875 0.348585 0.000000 S\n0.359875 0.651415 0.500000 S\n0.894329 0.828664 0.746415 S\n0.394329 0.171336 0.753585 S\n0.394329 0.171336 0.246415 S\n0.894329 0.828664 0.253585 S\n0.362914 0.651191 0.000000 S\n0.862914 0.348809 0.500000 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"Sn",
"S"
],
"chemical_system": "Ag-Mn-S-Sn",
"density": 4.397594366099079,
"density_atomic": 0.04092837474523049,
"volume": 390.92683497930807,
"volume_molar": 14.71385266941678,
"formula_full": "Mn2 Ag4 Sn2 S8",
"formula_reduced": "MnAg2SnS4",
"formula_anonymous": "ABC2D4",
"energy": -80.14419123,
"energy_per_atom": -5.009011951875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.12019123,
"band_gap": 0.2200999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0006391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.623000Z",
"spacegroup": 31
}
]
}