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=updated_at&page=11552",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11550",
"results": [
{
"id": "mp-1202986",
"created_at": "2022-09-04T14:48:10.810555Z",
"structure_string": "P8 Pb4 O30\n1.0\n7.734883 0.000000 0.000000\n3.537345 9.187813 0.000000\n2.932614 2.811401 9.424565\nP Pb O\n8 4 30\ndirect\n0.593538 0.841307 0.740997 P\n0.406462 0.158693 0.259003 P\n0.210635 0.821314 0.770729 P\n0.789365 0.178686 0.229271 P\n0.369072 0.507107 0.752792 P\n0.630928 0.492893 0.247208 P\n0.736578 0.523549 0.742354 P\n0.263422 0.476451 0.257646 P\n0.712986 0.142491 0.894331 Pb\n0.287014 0.857509 0.105669 Pb\n0.032518 0.740202 0.538026 Pb\n0.967482 0.259798 0.461974 Pb\n0.407728 0.859493 0.685943 O\n0.592272 0.140507 0.314057 O\n0.271147 0.637609 0.834495 O\n0.728853 0.362391 0.165505 O\n0.566211 0.546038 0.668165 O\n0.433789 0.453962 0.331835 O\n0.662408 0.659401 0.815658 O\n0.337592 0.340599 0.184342 O\n0.735891 0.880252 0.605996 O\n0.264109 0.119748 0.394004 O\n0.549145 0.920677 0.850976 O\n0.450855 0.079323 0.149024 O\n0.125718 0.890837 0.890159 O\n0.874282 0.109163 0.109841 O\n0.094577 0.866016 0.656832 O\n0.905423 0.133984 0.343168 O\n0.257020 0.538072 0.640725 O\n0.742980 0.461928 0.359275 O\n0.406641 0.353845 0.857353 O\n0.593359 0.646155 0.142647 O\n0.774305 0.378421 0.857524 O\n0.225695 0.621579 0.142476 O\n0.895938 0.553173 0.618220 O\n0.104062 0.446827 0.381780 O\n0.784510 0.792141 0.267924 O\n0.215490 0.207859 0.732076 O\n0.838549 0.801168 0.141119 O\n0.161451 0.198832 0.858881 O\n0.839541 0.191113 0.661210 O\n0.160459 0.808887 0.338790 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 3.8591452781028153,
"density_atomic": 0.06270787444556285,
"volume": 669.7723431283019,
"volume_molar": 9.603484113032508,
"formula_full": "P8 Pb4 O30",
"formula_reduced": "P4Pb2O15",
"formula_anonymous": "A2B4C15",
"energy": -278.93267571,
"energy_per_atom": -6.641254183571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.10267571,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.016000Z",
"spacegroup": 2
},
{
"id": "mp-1097657",
"created_at": "2022-09-04T14:48:10.615077Z",
"structure_string": "Sr2 Tl1 In1\n1.0\n-6.532210 7.338086 10.419376\n6.532210 -7.338086 10.419376\n6.532210 7.338086 -10.419376\nSr Tl In\n2 1 1\ndirect\n0.000000 0.248561 0.248561 Sr\n0.000000 0.751439 0.751439 Sr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Tl",
"In"
],
"chemical_system": "In-Sr-Tl",
"density": 0.41097859189767577,
"density_atomic": 0.0020022364075247727,
"volume": 1997.7660904413005,
"volume_molar": 300.77071505481007,
"formula_full": "Sr2 Tl1 In1",
"formula_reduced": "Sr2TlIn",
"formula_anonymous": "ABC2",
"energy": -3.76073244,
"energy_per_atom": -0.94018311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.76073244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0643291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.016000Z",
"spacegroup": 71
},
{
"id": "mp-21589",
"created_at": "2022-09-04T14:48:00.663731Z",
"structure_string": "Ga9 Ni13\n1.0\n3.951121 4.975802 0.000000\n-3.951121 4.975802 0.000000\n0.000000 4.949126 6.882082\nGa Ni\n9 13\ndirect\n0.171437 0.750668 0.308953 Ga\n0.249332 0.828563 0.691047 Ga\n0.828563 0.249332 0.691047 Ga\n0.750668 0.171437 0.308953 Ga\n0.829572 0.829572 0.112759 Ga\n0.170428 0.170428 0.887241 Ga\n0.291915 0.291915 0.167341 Ga\n0.708085 0.708085 0.832659 Ga\n0.500000 0.500000 0.500000 Ga\n0.065170 0.542259 0.660919 Ni\n0.457741 0.934830 0.339081 Ni\n0.934830 0.457741 0.339081 Ni\n0.542259 0.065170 0.660919 Ni\n0.550870 0.550870 0.178754 Ni\n0.449130 0.449130 0.821246 Ni\n0.741798 0.741798 0.512365 Ni\n0.258202 0.258202 0.487635 Ni\n0.259901 0.740099 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.740099 0.259901 0.000000 Ni\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni",
"density": 8.532837073420756,
"density_atomic": 0.08129978967835737,
"volume": 270.603406073221,
"volume_molar": 7.407326370492616,
"formula_full": "Ga9 Ni13",
"formula_reduced": "Ga9Ni13",
"formula_anonymous": "A9B13",
"energy": -110.96172058,
"energy_per_atom": -5.043714571818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.96172058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0508336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.021000Z",
"spacegroup": 12
},
{
"id": "mp-771658",
"created_at": "2022-09-04T14:48:06.164943Z",
"structure_string": "Li4 Ni2 H24 S4 O28\n1.0\n11.840401 0.000000 0.000000\n0.000000 5.850366 0.000000\n0.000000 1.658817 8.439528\nLi Ni H S O\n4 2 24 4 28\ndirect\n0.378526 0.654420 0.164094 Li\n0.878526 0.345580 0.335906 Li\n0.121474 0.654420 0.664094 Li\n0.621474 0.345580 0.835906 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.805551 0.029157 0.139866 H\n0.848435 0.651872 0.032760 H\n0.060062 0.348806 0.106740 H\n0.394166 0.075090 0.228131 H\n0.629665 0.088554 0.245465 H\n0.087128 0.676476 0.212973 H\n0.587128 0.323524 0.287027 H\n0.129665 0.911446 0.254535 H\n0.894166 0.924910 0.271869 H\n0.560062 0.651194 0.393260 H\n0.348435 0.348128 0.467240 H\n0.305551 0.970843 0.360134 H\n0.694449 0.029157 0.639866 H\n0.651565 0.651872 0.532760 H\n0.439938 0.348806 0.606740 H\n0.105834 0.075090 0.728131 H\n0.870335 0.088554 0.745465 H\n0.412872 0.676476 0.712973 H\n0.912872 0.323524 0.787027 H\n0.370335 0.911446 0.754535 H\n0.605834 0.924910 0.771869 H\n0.939938 0.651194 0.893260 H\n0.151565 0.348128 0.967240 H\n0.194449 0.970843 0.860134 H\n0.632742 0.719077 0.077299 S\n0.132742 0.280923 0.422701 S\n0.867258 0.719077 0.577299 S\n0.367258 0.280923 0.922701 S\n0.408213 0.302634 0.082780 O\n0.927968 0.691030 0.998442 O\n0.880992 0.059634 0.181919 O\n0.731622 0.563938 0.122018 O\n0.662413 0.967612 0.078884 O\n0.115042 0.832137 0.164485 O\n0.540893 0.641282 0.196309 O\n0.040893 0.358718 0.303691 O\n0.615042 0.167863 0.335515 O\n0.162413 0.032388 0.421116 O\n0.231622 0.436062 0.377982 O\n0.380992 0.940366 0.318081 O\n0.427968 0.308970 0.501558 O\n0.908213 0.697366 0.417220 O\n0.091787 0.302634 0.582780 O\n0.572032 0.691030 0.498442 O\n0.619008 0.059634 0.681919 O\n0.768378 0.563938 0.622018 O\n0.837587 0.967612 0.578884 O\n0.384958 0.832137 0.664485 O\n0.959107 0.641282 0.696309 O\n0.459107 0.358718 0.803691 O\n0.884958 0.167863 0.835515 O\n0.337587 0.032388 0.921116 O\n0.268378 0.436062 0.877982 O\n0.119008 0.940366 0.818081 O\n0.072032 0.308970 0.001558 O\n0.591787 0.697366 0.917220 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Ni-O-S",
"density": 2.117768076878742,
"density_atomic": 0.10605327483513723,
"volume": 584.6118386856109,
"volume_molar": 5.67841093955994,
"formula_full": "Li4 Ni2 H24 S4 O28",
"formula_reduced": "Li2NiH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -352.50792464,
"energy_per_atom": -5.685611687741935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.18992464,
"band_gap": 4.8361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.022000Z",
"spacegroup": 14
},
{
"id": "mp-1523025",
"created_at": "2022-09-04T14:47:59.703280Z",
"structure_string": "Na1 Ce1 Ti4 O12\n1.0\n0.000000 -3.804568 -3.832686\n0.000000 -3.804568 3.832686\n-7.799409 0.000000 0.000000\nNa Ce Ti O\n1 1 4 12\ndirect\n0.987926 0.012074 0.000000 Na\n0.522590 0.477410 0.500000 Ce\n0.493890 0.989081 0.234655 Ti\n0.493890 0.989081 0.765345 Ti\n0.010919 0.506110 0.765345 Ti\n0.010919 0.506110 0.234655 Ti\n0.290268 0.288972 0.276787 O\n0.711028 0.709732 0.276787 O\n0.711028 0.709732 0.723213 O\n0.290268 0.288972 0.723213 O\n0.206938 0.793062 0.212978 O\n0.759477 0.240523 0.302055 O\n0.759477 0.240523 0.697945 O\n0.206938 0.793062 0.787022 O\n0.552590 0.020908 0.000000 O\n0.461478 0.936215 0.500000 O\n0.979092 0.447410 0.000000 O\n0.063785 0.538522 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Ce",
"Ti",
"O"
],
"chemical_system": "Ce-Na-O-Ti",
"density": 3.99017441867999,
"density_atomic": 0.07913565896128753,
"volume": 227.4575107639584,
"volume_molar": 7.609895259665403,
"formula_full": "Na1 Ce1 Ti4 O12",
"formula_reduced": "NaCeTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -152.21511622000003,
"energy_per_atom": -8.456395345555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.97111622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.026000Z",
"spacegroup": 38
},
{
"id": "mp-675383",
"created_at": "2022-09-04T14:47:58.952106Z",
"structure_string": "Li6 Mo12 S16\n1.0\n6.667797 0.000000 0.000000\n-0.660811 6.643489 0.000000\n-0.881557 -1.029441 13.277799\nLi Mo S\n6 12 16\ndirect\n0.015719 0.395073 0.984728 Li\n0.140526 0.918085 0.987947 Li\n0.410253 0.962679 0.509895 Li\n0.973871 0.012823 0.704012 Li\n0.977772 0.140581 0.458726 Li\n0.961028 0.018534 0.203047 Li\n0.234988 0.405396 0.774019 Mo\n0.231275 0.413877 0.273983 Mo\n0.462167 0.764525 0.794763 Mo\n0.414666 0.543761 0.614359 Mo\n0.453660 0.773595 0.293601 Mo\n0.412186 0.549887 0.114968 Mo\n0.591185 0.450240 0.884282 Mo\n0.547239 0.229263 0.705431 Mo\n0.588101 0.458330 0.384788 Mo\n0.542449 0.232647 0.204471 Mo\n0.773597 0.586145 0.725159 Mo\n0.764381 0.596247 0.225667 Mo\n0.142172 0.707198 0.689350 S\n0.134721 0.716062 0.186463 S\n0.291242 0.616551 0.934267 S\n0.216696 0.210221 0.607262 S\n0.286660 0.618279 0.435165 S\n0.211013 0.215198 0.107964 S\n0.375292 0.126910 0.859472 S\n0.371342 0.134034 0.357674 S\n0.630337 0.869138 0.643198 S\n0.619243 0.874202 0.139872 S\n0.795809 0.778963 0.890308 S\n0.718075 0.378836 0.564333 S\n0.781632 0.794980 0.390376 S\n0.708757 0.380715 0.066389 S\n0.868484 0.286176 0.811185 S\n0.863463 0.293848 0.309377 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Mo",
"S"
],
"chemical_system": "Li-Mo-S",
"density": 4.816313958462763,
"density_atomic": 0.05780617555192321,
"volume": 588.172451738486,
"volume_molar": 10.417815575069028,
"formula_full": "Li6 Mo12 S16",
"formula_reduced": "Li3(Mo3S4)2",
"formula_anonymous": "A3B6C8",
"energy": -245.57684134,
"energy_per_atom": -7.222848274705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.52884134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.027000Z",
"spacegroup": 1
},
{
"id": "mp-768608",
"created_at": "2022-09-04T14:48:06.778630Z",
"structure_string": "Li2 Mn4 S6 O24\n1.0\n7.673351 -4.378843 0.000000\n7.673351 4.378843 0.000000\n5.174539 0.000000 7.160918\nLi Mn S O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.355159 0.355159 0.355159 Mn\n0.144841 0.144841 0.144841 Mn\n0.644841 0.644841 0.644841 Mn\n0.855159 0.855159 0.855159 Mn\n0.750000 0.046458 0.453542 S\n0.953542 0.546458 0.250000 S\n0.546458 0.250000 0.953542 S\n0.453542 0.750000 0.046458 S\n0.046458 0.453542 0.750000 S\n0.250000 0.953542 0.546458 S\n0.906603 0.059383 0.270999 O\n0.729001 0.093397 0.940617 O\n0.897477 0.491068 0.692000 O\n0.008932 0.602523 0.808000 O\n0.593397 0.229001 0.440617 O\n0.770999 0.559383 0.406603 O\n0.940617 0.729001 0.093397 O\n0.192000 0.991068 0.397477 O\n0.508932 0.308000 0.102523 O\n0.308000 0.102523 0.508932 O\n0.397477 0.192000 0.991068 O\n0.559383 0.406603 0.770999 O\n0.440617 0.593397 0.229001 O\n0.692000 0.897477 0.491068 O\n0.602523 0.808000 0.008932 O\n0.808000 0.008932 0.602523 O\n0.491068 0.692000 0.897477 O\n0.059383 0.270999 0.906603 O\n0.229001 0.440617 0.593397 O\n0.406603 0.770999 0.559383 O\n0.102523 0.508932 0.308000 O\n0.991068 0.397477 0.192000 O\n0.270999 0.906603 0.059383 O\n0.093397 0.940617 0.729001 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 2.7950927586818133,
"density_atomic": 0.07480995023181064,
"volume": 481.21940849376614,
"volume_molar": 8.049919484426109,
"formula_full": "Li2 Mn4 S6 O24",
"formula_reduced": "LiMn2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -256.23593456000003,
"energy_per_atom": -7.117664848888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.07593456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0019727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.029000Z",
"spacegroup": 167
},
{
"id": "mp-760025",
"created_at": "2022-09-04T14:48:06.661789Z",
"structure_string": "Li8 Mn4 Cu12 O32\n1.0\n8.307354 0.000000 0.000000\n0.000000 8.307354 0.000000\n0.000000 0.000000 8.307354\nLi Mn Cu O\n8 4 12 32\ndirect\n0.497599 0.497599 0.497599 Li\n0.752401 0.752401 0.752401 Li\n0.747599 0.247599 0.252401 Li\n0.002401 0.502401 0.997599 Li\n0.997599 0.002401 0.502401 Li\n0.252401 0.747599 0.247599 Li\n0.247599 0.252401 0.747599 Li\n0.502401 0.997599 0.002401 Li\n0.625000 0.375000 0.875000 Mn\n0.875000 0.625000 0.375000 Mn\n0.125000 0.125000 0.125000 Mn\n0.375000 0.875000 0.625000 Mn\n0.628380 0.621620 0.125000 Cu\n0.625000 0.871620 0.378380 Cu\n0.621620 0.125000 0.628380 Cu\n0.878380 0.875000 0.128380 Cu\n0.875000 0.128380 0.878380 Cu\n0.871620 0.378380 0.625000 Cu\n0.128380 0.878380 0.875000 Cu\n0.125000 0.628380 0.621620 Cu\n0.121620 0.375000 0.371620 Cu\n0.378380 0.625000 0.871620 Cu\n0.375000 0.371620 0.121620 Cu\n0.371620 0.121620 0.375000 Cu\n0.616795 0.607124 0.885726 O\n0.614274 0.383205 0.107124 O\n0.607359 0.107359 0.392641 O\n0.642876 0.633205 0.364274 O\n0.607124 0.885726 0.616795 O\n0.642641 0.857359 0.142641 O\n0.635726 0.142876 0.866795 O\n0.633205 0.364274 0.642876 O\n0.866795 0.635726 0.142876 O\n0.864274 0.857124 0.366795 O\n0.857359 0.142641 0.642641 O\n0.892876 0.114274 0.116795 O\n0.857124 0.366795 0.864274 O\n0.892641 0.892641 0.892641 O\n0.885726 0.616795 0.607124 O\n0.883205 0.392876 0.385726 O\n0.116795 0.892876 0.114274 O\n0.114274 0.116795 0.892876 O\n0.107359 0.392641 0.607359 O\n0.142876 0.866795 0.635726 O\n0.107124 0.614274 0.383205 O\n0.142641 0.642641 0.857359 O\n0.135726 0.357124 0.133205 O\n0.133205 0.135726 0.357124 O\n0.366795 0.864274 0.857124 O\n0.364274 0.642876 0.633205 O\n0.357359 0.357359 0.357359 O\n0.392876 0.385726 0.883205 O\n0.357124 0.133205 0.135726 O\n0.392641 0.607359 0.107359 O\n0.385726 0.883205 0.392876 O\n0.383205 0.107124 0.614274 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.488903189039764,
"density_atomic": 0.09767870087254844,
"volume": 573.3081982024825,
"volume_molar": 6.165254765066657,
"formula_full": "Li8 Mn4 Cu12 O32",
"formula_reduced": "Li2MnCu3O8",
"formula_anonymous": "AB2C3D8",
"energy": -335.40712414,
"energy_per_atom": -5.989412931071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.75112414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.8528663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.030000Z",
"spacegroup": 212
},
{
"id": "mp-1097455",
"created_at": "2022-09-04T14:48:05.698912Z",
"structure_string": "Ti1 Mn2 Nb1\n1.0\n-4.747861 4.863122 7.293493\n4.747861 -4.863122 7.293493\n4.747861 4.863122 -7.293493\nTi Mn Nb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.257561 0.257561 Mn\n0.000000 0.742439 0.742439 Mn\n0.000000 0.500000 0.500000 Nb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Nb"
],
"chemical_system": "Mn-Nb-Ti",
"density": 0.6178843076692356,
"density_atomic": 0.00593815143589201,
"volume": 673.6103050223294,
"volume_molar": 101.41440185577505,
"formula_full": "Ti1 Mn2 Nb1",
"formula_reduced": "TiMn2Nb",
"formula_anonymous": "ABC2",
"energy": -22.9565632,
"energy_per_atom": -5.7391408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.9565632,
"band_gap": 0.0867999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.033000Z",
"spacegroup": 71
},
{
"id": "mp-1182152",
"created_at": "2022-09-04T14:48:12.408318Z",
"structure_string": "Fe16 H16 O32\n1.0\n6.095049 0.000000 0.000000\n0.046342 10.407260 0.000000\n0.038623 0.331106 10.575913\nFe H O\n16 16 32\ndirect\n0.987838 0.351070 0.866707 Fe\n0.995301 0.143387 0.368822 Fe\n0.247511 0.845336 0.382598 Fe\n0.232658 0.655254 0.906902 Fe\n0.004189 0.659468 0.193952 Fe\n0.000041 0.857397 0.688378 Fe\n0.242417 0.160502 0.657769 Fe\n0.239031 0.353379 0.160019 Fe\n0.493035 0.358652 0.872854 Fe\n0.493626 0.148785 0.358978 Fe\n0.746228 0.851836 0.392330 Fe\n0.760308 0.654626 0.890762 Fe\n0.490165 0.656260 0.188450 Fe\n0.495138 0.867687 0.671940 Fe\n0.742928 0.158845 0.657679 Fe\n0.741634 0.354954 0.172147 Fe\n0.991087 0.370825 0.606705 H\n0.974995 0.411143 0.352856 H\n0.264080 0.906765 0.880789 H\n0.985242 0.642253 0.459708 H\n0.997013 0.582834 0.708189 H\n0.218698 0.152754 0.922311 H\n0.254912 0.072524 0.178727 H\n0.491658 0.364700 0.600556 H\n0.483590 0.406139 0.362097 H\n0.734642 0.860084 0.137523 H\n0.748470 0.913314 0.875750 H\n0.498929 0.649793 0.467284 H\n0.624615 0.574956 0.704433 H\n0.371042 0.581613 0.707161 H\n0.749056 0.157049 0.926132 H\n0.726564 0.093806 0.161009 H\n0.991775 0.304730 0.673589 O\n0.995162 0.042441 0.689615 O\n0.986029 0.337283 0.299135 O\n0.983943 0.340381 0.049170 O\n0.249924 0.789426 0.201128 O\n0.245771 0.534400 0.199847 O\n0.256229 0.840508 0.818006 O\n0.239914 0.841513 0.571196 O\n0.991064 0.700606 0.386451 O\n0.993278 0.960497 0.359266 O\n0.009162 0.665486 0.748388 O\n0.993509 0.691740 0.010550 O\n0.233762 0.221830 0.858853 O\n0.236851 0.474656 0.853774 O\n0.250912 0.150965 0.226820 O\n0.248407 0.173513 0.475873 O\n0.489866 0.305085 0.673216 O\n0.492630 0.049580 0.698595 O\n0.495121 0.336577 0.303075 O\n0.502680 0.339084 0.055142 O\n0.739313 0.793170 0.203634 O\n0.747440 0.535565 0.199963 O\n0.746769 0.845017 0.815103 O\n0.759320 0.839127 0.575725 O\n0.502389 0.702623 0.389359 O\n0.494363 0.966224 0.368548 O\n0.499804 0.629121 0.672675 O\n0.501884 0.670902 0.996130 O\n0.747775 0.220315 0.856448 O\n0.743110 0.473389 0.837722 O\n0.736823 0.158479 0.225140 O\n0.737057 0.170620 0.475822 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.5188725854270095,
"density_atomic": 0.09540002720608413,
"volume": 670.8593474690163,
"volume_molar": 6.312514719719009,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -438.80926023,
"energy_per_atom": -6.85639469109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.72926023,
"band_gap": 0.8840999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0013871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.036000Z",
"spacegroup": 1
},
{
"id": "mp-768905",
"created_at": "2022-09-04T14:48:09.495483Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.027612 0.000000 0.000000\n-0.842021 9.733446 0.000000\n-2.418945 -1.815873 12.923879\nLi Mn Cr O\n24 5 7 36\ndirect\n0.168064 0.999497 0.833096 Li\n0.051410 0.000384 0.613152 Li\n0.000652 0.750366 0.250623 Li\n0.336709 0.750280 0.916795 Li\n0.049531 0.498521 0.112012 Li\n0.386041 0.499582 0.779955 Li\n0.167162 0.499727 0.333421 Li\n0.501244 0.499368 0.000351 Li\n0.282935 0.499862 0.553505 Li\n0.333485 0.249972 0.416607 Li\n0.494792 0.001571 0.499154 Li\n0.286781 0.000388 0.053949 Li\n0.617190 0.999981 0.721301 Li\n0.381341 0.000505 0.280169 Li\n0.712300 0.999341 0.946315 Li\n0.670463 0.749602 0.584042 Li\n0.718384 0.499448 0.446116 Li\n0.830948 0.500403 0.666102 Li\n0.614159 0.499930 0.220647 Li\n0.947003 0.501714 0.887703 Li\n0.664156 0.250283 0.082099 Li\n0.836948 0.999571 0.166384 Li\n0.999569 0.249974 0.749902 Li\n0.951878 0.999888 0.386474 Li\n0.108821 0.748535 0.471959 Mn\n0.222624 0.250843 0.194624 Mn\n0.445591 0.250749 0.639196 Mn\n0.554059 0.248807 0.860546 Mn\n0.777027 0.750700 0.805430 Mn\n0.104821 0.249962 0.971170 Cr\n0.228122 0.749641 0.693806 Cr\n0.443322 0.750738 0.141437 Cr\n0.560208 0.751101 0.364182 Cr\n0.772241 0.248443 0.304002 Cr\n0.895235 0.250915 0.528538 Cr\n0.892650 0.749259 0.025863 Cr\n0.998142 0.861505 0.928535 O\n0.066824 0.636806 0.783716 O\n0.994499 0.361099 0.429771 O\n0.146139 0.361642 0.643526 O\n0.265718 0.363056 0.883245 O\n0.328091 0.860957 0.595914 O\n0.073922 0.134992 0.283963 O\n0.193063 0.138141 0.525141 O\n0.405907 0.135018 0.950921 O\n0.152562 0.862480 0.142458 O\n0.259120 0.864623 0.382579 O\n0.481295 0.862269 0.810733 O\n0.331612 0.138264 0.737969 O\n0.180651 0.637705 0.023895 O\n0.401141 0.636646 0.451073 O\n0.521245 0.638942 0.690864 O\n0.338280 0.638857 0.238537 O\n0.662018 0.637187 0.901814 O\n0.334563 0.362495 0.096220 O\n0.668040 0.361090 0.761906 O\n0.472516 0.362407 0.308964 O\n0.593614 0.364675 0.549277 O\n0.806957 0.361798 0.975099 O\n0.664747 0.862707 0.264412 O\n0.523091 0.139216 0.190755 O\n0.733728 0.136298 0.617003 O\n0.854286 0.138659 0.857041 O\n0.601697 0.864648 0.048836 O\n0.810582 0.861104 0.476124 O\n0.929626 0.864140 0.714958 O\n0.671844 0.137968 0.403574 O\n0.731618 0.636454 0.116775 O\n0.861493 0.637698 0.357292 O\n0.995985 0.636505 0.569278 O\n0.932181 0.363405 0.216393 O\n0.005336 0.138693 0.070816 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6265391386164803,
"density_atomic": 0.11384428535438494,
"volume": 632.4428123543645,
"volume_molar": 5.289805053678125,
"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.10104847,
"energy_per_atom": -6.904181228750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.03604847,
"band_gap": 0.7504,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0930425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.039000Z",
"spacegroup": 1
},
{
"id": "mp-867888",
"created_at": "2022-09-04T14:48:10.403554Z",
"structure_string": "Li1 Tm2 Pt1\n1.0\n0.000000 3.469142 3.469142\n3.469142 0.000000 3.469142\n3.469142 3.469142 0.000000\nLi Tm Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tm",
"Pt"
],
"chemical_system": "Li-Pt-Tm",
"density": 10.736454937726057,
"density_atomic": 0.047903116078523225,
"volume": 83.50187477247124,
"volume_molar": 12.57150109009287,
"formula_full": "Li1 Tm2 Pt1",
"formula_reduced": "LiTm2Pt",
"formula_anonymous": "ABC2",
"energy": -19.79622015,
"energy_per_atom": -4.9490550375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.79622015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.039000Z",
"spacegroup": 225
}
]
}