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=-density&page=10372",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10370",
"results": [
{
"id": "mp-1094136",
"created_at": "2022-09-04T14:41:27.079433Z",
"structure_string": "Ni2\n1.0\n1.191025 -2.062916 0.000000\n1.191025 2.062916 0.000000\n0.000000 0.000000 14.912334\nNi\n2\ndirect\n0.000000 0.000000 0.423977 Ni\n0.000000 0.000000 0.576023 Ni\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ni"
],
"chemical_system": "Ni",
"density": 2.6600531942402816,
"density_atomic": 0.02729304277881073,
"volume": 73.2787478555789,
"volume_molar": 22.064746715142213,
"formula_full": "Ni2",
"formula_reduced": "Ni",
"formula_anonymous": "A",
"energy": -10.08057028,
"energy_per_atom": -5.04028514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.08057028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3987403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.253000Z",
"spacegroup": 191
},
{
"id": "mp-1218664",
"created_at": "2022-09-04T14:44:07.201479Z",
"structure_string": "Sr3 Ca1 Al8 H24 C8 O44\n1.0\n5.673172 0.000000 0.000000\n0.000000 9.146146 0.000000\n0.000000 0.030155 16.158001\nSr Ca Al H C O\n3 1 8 24 8 44\ndirect\n0.500000 0.524016 0.585816 Sr\n0.000000 0.023340 0.914906 Sr\n0.000000 0.476155 0.414081 Sr\n0.500000 0.980277 0.088166 Ca\n0.748005 0.171522 0.295495 Al\n0.251922 0.327829 0.796184 Al\n0.248345 0.828195 0.704548 Al\n0.751766 0.673826 0.203186 Al\n0.751655 0.828195 0.704548 Al\n0.248234 0.673826 0.203186 Al\n0.251995 0.171522 0.295495 Al\n0.748078 0.327829 0.796184 Al\n0.500000 0.368744 0.219620 H\n0.500000 0.131512 0.719925 H\n0.000000 0.631362 0.780370 H\n0.000000 0.868733 0.280196 H\n0.000000 0.033920 0.393794 H\n0.000000 0.466339 0.894067 H\n0.500000 0.966154 0.606029 H\n0.500000 0.534342 0.105940 H\n0.000000 0.387441 0.243833 H\n0.000000 0.112823 0.744231 H\n0.500000 0.612602 0.756059 H\n0.500000 0.888231 0.254844 H\n0.500000 0.983982 0.367695 H\n0.500000 0.515901 0.867591 H\n0.000000 0.015940 0.632522 H\n0.000000 0.484202 0.132417 H\n0.637682 0.659199 0.970132 H\n0.362049 0.840986 0.470102 H\n0.137517 0.340798 0.029898 H\n0.862074 0.159001 0.529921 H\n0.862483 0.340798 0.029898 H\n0.137926 0.159001 0.529921 H\n0.362318 0.659199 0.970132 H\n0.637951 0.840986 0.470102 H\n0.500000 0.248529 0.949732 C\n0.500000 0.247914 0.448945 C\n0.000000 0.750118 0.050631 C\n0.000000 0.752086 0.550975 C\n0.000000 0.079127 0.144835 C\n0.000000 0.418355 0.646219 C\n0.500000 0.918091 0.855806 C\n0.500000 0.582185 0.353527 C\n0.500000 0.285479 0.258124 O\n0.500000 0.214278 0.758663 O\n0.000000 0.714433 0.741744 O\n0.000000 0.785652 0.241785 O\n0.000000 0.304479 0.284858 O\n0.000000 0.194664 0.785851 O\n0.500000 0.694811 0.714506 O\n0.500000 0.809395 0.211411 O\n0.799337 0.095360 0.183232 O\n0.199569 0.401781 0.684727 O\n0.300848 0.902122 0.816697 O\n0.699325 0.599316 0.314923 O\n0.699152 0.902122 0.816697 O\n0.300675 0.599316 0.314923 O\n0.200663 0.095360 0.183232 O\n0.800431 0.401781 0.684727 O\n0.500000 0.597002 0.959186 O\n0.500000 0.902906 0.459049 O\n0.000000 0.402863 0.040978 O\n0.000000 0.097047 0.540922 O\n0.700975 0.239860 0.408863 O\n0.299342 0.260122 0.909906 O\n0.200954 0.760167 0.591044 O\n0.798636 0.743572 0.090847 O\n0.799046 0.760167 0.591044 O\n0.201364 0.743572 0.090847 O\n0.299025 0.239860 0.408863 O\n0.700658 0.260122 0.909906 O\n0.500000 0.034006 0.312219 O\n0.500000 0.465807 0.812251 O\n0.000000 0.965910 0.687981 O\n0.000000 0.535099 0.187449 O\n0.000000 0.044493 0.068174 O\n0.000000 0.453819 0.569308 O\n0.500000 0.952360 0.933111 O\n0.500000 0.546065 0.430343 O\n0.500000 0.225528 0.027770 O\n0.500000 0.264390 0.527224 O\n0.000000 0.763664 0.972342 O\n0.000000 0.735545 0.472711 O\n0.000000 0.047681 0.333842 O\n0.000000 0.452007 0.834227 O\n0.500000 0.952392 0.665972 O\n0.500000 0.548491 0.165813 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-Ca-H-O-Sr",
"density": 2.660028906082054,
"density_atomic": 0.10496172534740908,
"volume": 838.4008523938791,
"volume_molar": 5.737463575477184,
"formula_full": "Sr3 Ca1 Al8 H24 C8 O44",
"formula_reduced": "Sr3CaAl8H24(C2O11)4",
"formula_anonymous": "AB3C8D8E24F44",
"energy": -600.7789672499999,
"energy_per_atom": -6.827033718749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.55096725,
"band_gap": 5.0444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0229435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.808000Z",
"spacegroup": 6
},
{
"id": "mp-767649",
"created_at": "2022-09-04T14:45:06.677967Z",
"structure_string": "Li4 V2 F12\n1.0\n8.742522 0.000000 0.000000\n0.000000 5.229152 0.000000\n0.000000 1.874269 4.883456\nLi V F\n4 2 12\ndirect\n0.669144 0.949029 0.121115 Li\n0.339440 0.520080 0.240154 Li\n0.839440 0.479920 0.759846 Li\n0.169144 0.050971 0.878885 Li\n0.997494 0.492693 0.244444 V\n0.497494 0.507307 0.755556 V\n0.156868 0.741643 0.251708 F\n0.510230 0.707329 0.370395 F\n0.843732 0.688554 0.344817 F\n0.354458 0.741366 0.832134 F\n0.980386 0.716675 0.875635 F\n0.653678 0.709671 0.831163 F\n0.343732 0.311446 0.655183 F\n0.010230 0.292671 0.629605 F\n0.656868 0.258357 0.748292 F\n0.153678 0.290329 0.168837 F\n0.480386 0.283325 0.124365 F\n0.854458 0.258634 0.167866 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.660021434767887,
"density_atomic": 0.08062639208286357,
"volume": 223.25195925300173,
"volume_molar": 7.469192908707561,
"formula_full": "Li4 V2 F12",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -104.66175470000002,
"energy_per_atom": -5.814541927777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.7177547,
"band_gap": 1.7970000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.572000Z",
"spacegroup": 4
},
{
"id": "mp-1188363",
"created_at": "2022-09-04T14:46:20.336581Z",
"structure_string": "Na12 Ru4\n1.0\n0.000000 0.000000 4.794969\n9.410105 0.000000 0.000000\n0.000000 9.410105 0.000000\nNa Ru\n12 4\ndirect\n0.500000 0.967735 0.697813 Na\n0.500000 0.032265 0.302187 Na\n0.000000 0.532265 0.197813 Na\n0.000000 0.467735 0.802187 Na\n0.500000 0.697813 0.967735 Na\n0.500000 0.302187 0.032265 Na\n0.000000 0.197813 0.532265 Na\n0.000000 0.802187 0.467735 Na\n0.500000 0.377874 0.377874 Na\n0.500000 0.622126 0.622126 Na\n0.000000 0.122126 0.877874 Na\n0.000000 0.877874 0.122126 Na\n0.500000 0.291117 0.708883 Ru\n0.500000 0.708883 0.291117 Ru\n0.000000 0.208883 0.208883 Ru\n0.000000 0.791117 0.791117 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Na",
"Ru"
],
"chemical_system": "Na-Ru",
"density": 2.6600124828869487,
"density_atomic": 0.03768298002226945,
"volume": 424.59486990000545,
"volume_molar": 15.98106295319825,
"formula_full": "Na12 Ru4",
"formula_reduced": "Na3Ru",
"formula_anonymous": "AB3",
"energy": -38.99497424,
"energy_per_atom": -2.43718589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.99497424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8572709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.405000Z",
"spacegroup": 136
},
{
"id": "mp-555914",
"created_at": "2022-09-04T14:41:33.709614Z",
"structure_string": "K8 Ca4 P8 O28\n1.0\n5.745482 0.000000 0.000000\n0.000000 9.932116 0.000000\n0.000000 6.692812 12.787443\nK Ca P O\n8 4 8 28\ndirect\n0.731083 0.465652 0.177882 K\n0.238001 0.987004 0.140056 K\n0.768917 0.465652 0.677882 K\n0.268917 0.534348 0.822118 K\n0.261999 0.987004 0.640056 K\n0.761999 0.012996 0.859944 K\n0.738001 0.012996 0.359944 K\n0.231083 0.534348 0.322118 K\n0.238423 0.732883 0.518318 Ca\n0.261577 0.732883 0.018318 Ca\n0.761577 0.267117 0.481682 Ca\n0.738423 0.267117 0.981682 Ca\n0.755161 0.828163 0.641448 P\n0.255161 0.171837 0.858552 P\n0.780077 0.678682 0.874136 P\n0.719923 0.678682 0.374136 P\n0.280077 0.321318 0.625864 P\n0.219923 0.321318 0.125864 P\n0.744839 0.828163 0.141448 P\n0.244839 0.171837 0.358552 P\n0.603012 0.696901 0.946332 O\n0.704008 0.817385 0.757683 O\n0.261942 0.470408 0.632406 O\n0.103012 0.303099 0.553668 O\n0.795992 0.817385 0.257683 O\n0.970924 0.281019 0.109279 O\n0.204008 0.182615 0.742317 O\n0.236762 0.000074 0.429631 O\n0.738058 0.529592 0.367594 O\n0.455079 0.249309 0.378775 O\n0.736762 0.999926 0.070369 O\n0.029076 0.718981 0.890721 O\n0.896988 0.696901 0.446332 O\n0.544921 0.750691 0.621225 O\n0.012438 0.251382 0.352438 O\n0.487562 0.251382 0.852438 O\n0.044921 0.249309 0.878775 O\n0.987562 0.748618 0.647562 O\n0.295992 0.182615 0.242317 O\n0.512438 0.748618 0.147562 O\n0.529076 0.281019 0.609279 O\n0.396988 0.303099 0.053668 O\n0.470924 0.718981 0.390721 O\n0.761942 0.529592 0.867594 O\n0.263238 0.000074 0.929631 O\n0.763238 0.999926 0.570369 O\n0.238058 0.470408 0.132406 O\n0.955079 0.750691 0.121225 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-K-O-P",
"density": 2.6598918419830184,
"density_atomic": 0.06577930415110186,
"volume": 729.7127967443838,
"volume_molar": 9.155069117433229,
"formula_full": "K8 Ca4 P8 O28",
"formula_reduced": "K2CaP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.60700528,
"energy_per_atom": -7.075145943333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.37100528,
"band_gap": 4.8824000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.204000Z",
"spacegroup": 14
},
{
"id": "mp-1234266",
"created_at": "2022-09-04T14:47:13.391088Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.413282 0.084396 -4.507041\n0.260616 12.729374 0.079540\n0.237021 0.081995 13.809105\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.281628 0.829821 0.001603 K\n0.710760 0.325723 0.500006 K\n0.733279 0.168874 0.009378 K\n0.074472 0.670705 0.418924 K\n0.712053 0.689239 0.657977 Mg\n0.482761 0.945519 0.749519 Zn\n0.506025 0.420605 0.766826 Zn\n0.524240 0.071073 0.265255 Zn\n0.425871 0.555455 0.208111 Zn\n0.805180 0.265739 0.799256 H\n0.239757 0.780708 0.718132 H\n0.164955 0.725081 0.188186 H\n0.816627 0.222248 0.298378 H\n0.946989 0.335442 0.921566 H\n0.061546 0.858471 0.597272 H\n0.004458 0.657680 0.064032 H\n0.967334 0.148378 0.422856 H\n0.963025 0.172038 0.726900 H\n0.178520 0.650274 0.795152 H\n0.103457 0.870036 0.265544 H\n0.916665 0.346539 0.211641 H\n0.710341 0.133896 0.675908 H\n0.455762 0.667446 0.865785 H\n0.370116 0.826954 0.341978 H\n0.642839 0.349495 0.154322 H\n0.298210 0.416999 0.547016 Br\n0.710208 0.908116 0.970790 Br\n0.639343 0.586447 0.426034 Br\n0.310219 0.095574 0.045779 Br\n0.252133 0.388195 0.821771 Br\n0.763700 0.936154 0.705033 Br\n0.658434 0.590124 0.138239 Br\n0.277395 0.107541 0.325971 Br\n0.252982 0.111242 0.674686 Br\n0.751957 0.575790 0.869338 Br\n0.712871 0.894166 0.339453 Br\n0.254900 0.383600 0.160317 Br\n0.229535 0.829435 0.655738 O\n0.788964 0.305132 0.857203 O\n0.804423 0.178760 0.355658 O\n0.169260 0.682724 0.128486 O\n0.299540 0.705667 0.830884 O\n0.800334 0.198596 0.694820 O\n0.783733 0.301417 0.187734 O\n0.202461 0.804380 0.298708 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
"K",
"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6598841315087256,
"density_atomic": 0.046645750224125086,
"volume": 964.7181100911116,
"volume_molar": 12.910373894866336,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -184.29510521,
"energy_per_atom": -4.095446782444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.39110521,
"band_gap": 1.2519,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.247000Z",
"spacegroup": 1
},
{
"id": "mp-643276",
"created_at": "2022-09-04T14:47:28.386653Z",
"structure_string": "Li2 Mg4 H14 Ru2\n1.0\n2.348151 -4.067116 0.000000\n2.348151 4.067116 0.000000\n0.000000 0.000000 10.699426\nLi Mg H Ru\n2 4 14 2\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.424918 Mg\n0.666667 0.333333 0.575082 Mg\n0.666667 0.333333 0.924918 Mg\n0.333333 0.666667 0.075082 Mg\n0.166075 0.833925 0.904321 H\n0.166075 0.332151 0.904321 H\n0.667849 0.833925 0.904321 H\n0.833925 0.166075 0.095679 H\n0.833925 0.667849 0.095679 H\n0.332151 0.166075 0.095679 H\n0.833925 0.166075 0.404321 H\n0.833925 0.667849 0.404321 H\n0.332151 0.166075 0.404321 H\n0.166075 0.833925 0.595679 H\n0.166075 0.332151 0.595679 H\n0.667849 0.833925 0.595679 H\n0.333333 0.666667 0.250000 H\n0.666667 0.333333 0.750000 H\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mg",
"H",
"Ru"
],
"chemical_system": "H-Li-Mg-Ru",
"density": 2.659883280277225,
"density_atomic": 0.10765138590376874,
"volume": 204.36336992136955,
"volume_molar": 5.594113544792899,
"formula_full": "Li2 Mg4 H14 Ru2",
"formula_reduced": "LiMg2H7Ru",
"formula_anonymous": "ABC2D7",
"energy": -86.3319058,
"energy_per_atom": -3.9241775363636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.8259058,
"band_gap": 3.151,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.523000Z",
"spacegroup": 194
},
{
"id": "mp-770862",
"created_at": "2022-09-04T14:43:15.886298Z",
"structure_string": "Li8 Cr8 O28\n1.0\n7.667007 0.000000 0.000000\n2.808640 8.304055 0.000000\n3.518584 1.199935 9.016226\nLi Cr O\n8 8 28\ndirect\n0.041357 0.266162 0.359029 Li\n0.013792 0.092290 0.723174 Li\n0.530717 0.208786 0.179888 Li\n0.517241 0.601879 0.216074 Li\n0.482759 0.398121 0.783926 Li\n0.469283 0.791214 0.820112 Li\n0.986208 0.907710 0.276826 Li\n0.958643 0.733838 0.640971 Li\n0.173909 0.588484 0.087137 Cr\n0.294380 0.380021 0.536070 Cr\n0.210116 0.146391 0.987792 Cr\n0.318780 0.912455 0.437325 Cr\n0.681220 0.087545 0.562675 Cr\n0.789884 0.853609 0.012208 Cr\n0.705620 0.619979 0.463930 Cr\n0.826091 0.411516 0.912863 Cr\n0.087027 0.108439 0.162895 O\n0.198129 0.405021 0.175680 O\n0.117128 0.303071 0.557104 O\n0.333415 0.086662 0.333295 O\n0.240103 0.698870 0.164213 O\n0.072602 0.327407 0.904902 O\n0.245508 0.995636 0.899824 O\n0.132784 0.864190 0.430313 O\n0.212218 0.549849 0.606962 O\n0.411176 0.411518 0.360110 O\n0.465816 0.245301 0.628494 O\n0.414187 0.181179 0.969832 O\n0.684583 0.415094 0.085917 O\n0.720709 0.065775 0.392140 O\n0.279291 0.934225 0.607860 O\n0.315417 0.584906 0.914083 O\n0.585813 0.818821 0.030168 O\n0.534184 0.754699 0.371506 O\n0.588824 0.588482 0.639890 O\n0.787782 0.450151 0.393038 O\n0.867216 0.135810 0.569687 O\n0.754492 0.004364 0.100176 O\n0.927398 0.672593 0.095098 O\n0.759897 0.301130 0.835787 O\n0.666585 0.913338 0.666705 O\n0.882872 0.696929 0.442896 O\n0.801871 0.594979 0.824320 O\n0.912973 0.891561 0.837105 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.6598094134735626,
"density_atomic": 0.07664993847422824,
"volume": 574.038295083485,
"volume_molar": 7.856680487779915,
"formula_full": "Li8 Cr8 O28",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -312.94036942,
"energy_per_atom": -7.112281123181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.71236942,
"band_gap": 2.2434,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.036000Z",
"spacegroup": 2
},
{
"id": "mp-753236",
"created_at": "2022-09-04T14:45:27.321197Z",
"structure_string": "Li5 V1 F8\n1.0\n-2.893057 2.962797 4.327081\n2.893057 -2.962797 4.327081\n2.893057 2.962797 -4.327081\nLi V F\n5 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.233877 0.233877 0.000000 F\n0.238394 0.770767 0.009162 F\n0.761606 0.229233 0.990838 F\n0.766123 0.766123 0.000000 F\n0.761606 0.770767 0.532373 F\n0.729054 0.229054 0.500000 F\n0.270946 0.770946 0.500000 F\n0.238394 0.229233 0.467627 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.6597650285448062,
"density_atomic": 0.09436569282294062,
"volume": 148.35900189137968,
"volume_molar": 6.38170566002139,
"formula_full": "Li5 V1 F8",
"formula_reduced": "Li5VF8",
"formula_anonymous": "AB5C8",
"energy": -77.93602572,
"energy_per_atom": -5.56685898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.54002572,
"band_gap": 2.5606,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.628000Z",
"spacegroup": 71
},
{
"id": "mp-1193276",
"created_at": "2022-09-04T14:45:56.554035Z",
"structure_string": "Ti2 Zn2 O12 F12\n1.0\n-5.140453 0.000000 -3.055648\n5.056670 0.000000 -5.713906\n0.000000 -9.005114 0.000000\nTi Zn O F\n2 2 12 12\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.176022 0.590931 0.320231 O\n0.176022 0.090931 0.179769 O\n0.823978 0.409069 0.679769 O\n0.823978 0.909069 0.820231 O\n0.913329 0.735249 0.538755 O\n0.913329 0.235249 0.961245 O\n0.086671 0.264751 0.461245 O\n0.086671 0.764751 0.038755 O\n0.259534 0.529371 0.640737 O\n0.259534 0.029371 0.859263 O\n0.740466 0.470629 0.359263 O\n0.740466 0.970629 0.140737 O\n0.550262 0.769673 0.550144 F\n0.550262 0.269673 0.949856 F\n0.449738 0.230327 0.449856 F\n0.449738 0.730327 0.050144 F\n0.324379 0.897339 0.336627 F\n0.324379 0.397339 0.163373 F\n0.675621 0.102661 0.663373 F\n0.675621 0.602661 0.836627 F\n0.231620 0.959279 0.617064 F\n0.231620 0.459278 0.882936 F\n0.768380 0.040722 0.382936 F\n0.768380 0.540721 0.117064 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"O",
"F"
],
"chemical_system": "F-O-Ti-Zn",
"density": 2.6597460422209127,
"density_atomic": 0.06936866768716066,
"volume": 403.6404465237045,
"volume_molar": 8.681355662125004,
"formula_full": "Ti2 Zn2 O12 F12",
"formula_reduced": "TiZn(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -127.81850306,
"energy_per_atom": -4.564946537857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.03050306,
"band_gap": 0.0064999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0077417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.819000Z",
"spacegroup": 14
},
{
"id": "mp-768516",
"created_at": "2022-09-04T14:42:43.478733Z",
"structure_string": "Ti4 S6 O24\n1.0\n7.909070 -4.292457 0.000000\n7.909070 4.292457 0.000000\n5.579443 0.000000 7.060340\nTi S O\n4 6 24\ndirect\n0.855481 0.855481 0.855481 Ti\n0.144519 0.144519 0.144519 Ti\n0.648498 0.648498 0.648498 Ti\n0.351502 0.351502 0.351502 Ti\n0.037112 0.750667 0.461847 S\n0.461847 0.037112 0.750667 S\n0.750667 0.461847 0.037112 S\n0.962888 0.249333 0.538153 S\n0.538153 0.962888 0.249333 S\n0.249333 0.538153 0.962888 S\n0.009888 0.790293 0.616548 O\n0.616548 0.009888 0.790293 O\n0.790293 0.616548 0.009888 O\n0.990112 0.209707 0.383452 O\n0.383452 0.990112 0.209707 O\n0.209707 0.383452 0.990112 O\n0.855730 0.759938 0.485323 O\n0.485323 0.855730 0.759938 O\n0.759938 0.485323 0.855730 O\n0.144270 0.240062 0.514677 O\n0.514677 0.144270 0.240062 O\n0.240062 0.514677 0.144270 O\n0.099194 0.894286 0.277034 O\n0.277034 0.099194 0.894286 O\n0.894286 0.277034 0.099194 O\n0.900806 0.105714 0.722966 O\n0.722966 0.900806 0.105714 O\n0.105714 0.722966 0.900806 O\n0.182851 0.560044 0.467439 O\n0.467439 0.182851 0.560044 O\n0.560044 0.467439 0.182851 O\n0.817149 0.439956 0.532561 O\n0.532561 0.817149 0.439956 O\n0.439956 0.532561 0.817149 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ti",
"S",
"O"
],
"chemical_system": "O-S-Ti",
"density": 2.6597136514185116,
"density_atomic": 0.07092378966925235,
"volume": 479.38780708922053,
"volume_molar": 8.491002508585328,
"formula_full": "Ti4 S6 O24",
"formula_reduced": "Ti2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -252.60993076,
"energy_per_atom": -7.4297038458823526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.12193076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0213958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.107000Z",
"spacegroup": 148
},
{
"id": "mp-672352",
"created_at": "2022-09-04T14:43:38.466412Z",
"structure_string": "Al4 I12 Cl24\n1.0\n3.875217 13.969950 0.000000\n-3.875217 13.969950 0.000000\n0.000000 4.414765 14.309906\nAl I Cl\n4 12 24\ndirect\n0.422844 0.315324 0.460919 Al\n0.684676 0.577156 0.039081 Al\n0.315324 0.422844 0.960919 Al\n0.577156 0.684676 0.539081 Al\n0.230912 0.702507 0.102821 I\n0.067293 0.164207 0.783130 I\n0.164207 0.067293 0.283130 I\n0.835793 0.932707 0.716870 I\n0.769088 0.297493 0.897179 I\n0.297493 0.769088 0.397179 I\n0.932707 0.835793 0.216870 I\n0.949742 0.646331 0.827159 I\n0.353669 0.050258 0.672841 I\n0.702507 0.230912 0.602821 I\n0.646331 0.949742 0.327159 I\n0.050258 0.353669 0.172841 I\n0.022021 0.644312 0.990374 Cl\n0.595111 0.616216 0.916173 Cl\n0.404889 0.383784 0.083827 Cl\n0.602644 0.906838 0.212733 Cl\n0.355688 0.977979 0.509626 Cl\n0.881100 0.048723 0.894332 Cl\n0.906838 0.602644 0.712733 Cl\n0.616216 0.595111 0.416173 Cl\n0.553118 0.817989 0.045531 Cl\n0.182011 0.446882 0.454469 Cl\n0.118900 0.951277 0.105668 Cl\n0.977979 0.355688 0.009626 Cl\n0.446882 0.182011 0.954469 Cl\n0.048723 0.881100 0.394332 Cl\n0.488230 0.649234 0.659669 Cl\n0.397356 0.093162 0.787267 Cl\n0.644312 0.022021 0.490374 Cl\n0.649234 0.488230 0.159669 Cl\n0.817989 0.553118 0.545531 Cl\n0.093162 0.397356 0.287267 Cl\n0.511770 0.350766 0.340331 Cl\n0.383784 0.404889 0.583827 Cl\n0.951277 0.118900 0.605668 Cl\n0.350766 0.511770 0.840331 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"I",
"Cl"
],
"chemical_system": "Al-Cl-I",
"density": 2.6596977578519088,
"density_atomic": 0.025816795601251167,
"volume": 1549.37896312978,
"volume_molar": 23.326445516375966,
"formula_full": "Al4 I12 Cl24",
"formula_reduced": "Al(ICl2)3",
"formula_anonymous": "AB3C6",
"energy": -120.87833599,
"energy_per_atom": -3.02195839975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.14233599,
"band_gap": 1.7106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.139000Z",
"spacegroup": 15
}
]
}