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=-energy_above_hull&page=12170",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=12168",
"results": [
{
"id": "mp-1222478",
"created_at": "2022-09-04T14:39:33.323535Z",
"structure_string": "Li6 S2 N2 O6\n1.0\n0.000000 0.000000 -4.867943\n0.000000 -5.390641 0.000000\n-6.221858 0.000000 0.000000\nLi S N O\n6 2 2 6\ndirect\n0.515362 0.854668 0.000000 Li\n0.015362 0.145332 0.500000 Li\n0.508360 0.322058 0.257143 Li\n0.508360 0.322058 0.742857 Li\n0.008360 0.677942 0.242857 Li\n0.008360 0.677942 0.757143 Li\n0.502830 0.833749 0.500000 S\n0.002830 0.166251 0.000000 S\n0.596025 0.096447 0.500000 N\n0.096025 0.903553 0.000000 N\n0.687317 0.196977 0.000000 O\n0.187317 0.803023 0.500000 O\n0.597573 0.681312 0.302898 O\n0.597573 0.681312 0.697102 O\n0.097573 0.318688 0.197102 O\n0.097573 0.318688 0.802898 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"S",
"N",
"O"
],
"chemical_system": "Li-N-O-S",
"density": 2.337040804288898,
"density_atomic": 0.09799727356628671,
"volume": 163.26984841243956,
"volume_molar": 6.145212556272336,
"formula_full": "Li6 S2 N2 O6",
"formula_reduced": "Li3SNO3",
"formula_anonymous": "ABC3D3",
"energy": -95.17013626,
"energy_per_atom": -5.94813351625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.32613626,
"band_gap": 4.9652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 31
},
{
"id": "mp-753299",
"created_at": "2022-09-04T14:39:33.462401Z",
"structure_string": "Li4 Ag4 F8\n1.0\n3.187237 0.000000 0.000000\n0.000000 6.140297 0.000000\n0.000000 0.000000 11.487382\nLi Ag F\n4 4 8\ndirect\n0.250000 0.114318 0.571533 Li\n0.250000 0.385682 0.071533 Li\n0.750000 0.614318 0.928467 Li\n0.750000 0.885682 0.428467 Li\n0.250000 0.059705 0.866697 Ag\n0.250000 0.440295 0.366697 Ag\n0.750000 0.559705 0.633303 Ag\n0.750000 0.940295 0.133303 Ag\n0.750000 0.183789 0.481607 F\n0.250000 0.210187 0.200269 F\n0.250000 0.289813 0.700269 F\n0.750000 0.316211 0.981607 F\n0.250000 0.683789 0.018393 F\n0.750000 0.710187 0.299731 F\n0.750000 0.789813 0.799731 F\n0.250000 0.816211 0.518393 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.5146565230796245,
"density_atomic": 0.07116970782748824,
"volume": 224.81474897695503,
"volume_molar": 8.461662895395557,
"formula_full": "Li4 Ag4 F8",
"formula_reduced": "LiAgF2",
"formula_anonymous": "ABC2",
"energy": -67.93625786999999,
"energy_per_atom": -4.2460161168749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.24025787,
"band_gap": 1.2702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.535000Z",
"spacegroup": 62
},
{
"id": "mp-653788",
"created_at": "2022-09-04T14:39:33.480454Z",
"structure_string": "Mn8 C32 I8 O32\n1.0\n12.423827 0.000000 0.000000\n0.000000 9.905784 0.000000\n0.000000 4.205386 12.502542\nMn C I O\n8 32 8 32\ndirect\n0.868295 0.896733 0.312913 Mn\n0.368295 0.103267 0.187087 Mn\n0.632043 0.328630 0.707846 Mn\n0.867957 0.328630 0.207846 Mn\n0.132043 0.671370 0.792154 Mn\n0.631705 0.896733 0.812913 Mn\n0.367957 0.671370 0.292154 Mn\n0.131705 0.103267 0.687087 Mn\n0.215866 0.537263 0.887129 C\n0.213922 0.241584 0.713289 C\n0.955358 0.761067 0.403121 C\n0.042599 0.092524 0.805587 C\n0.222498 0.100871 0.573060 C\n0.542599 0.907476 0.694413 C\n0.459789 0.683315 0.402122 C\n0.957401 0.907476 0.194413 C\n0.044642 0.238933 0.596879 C\n0.544642 0.761067 0.903121 C\n0.953222 0.464673 0.234070 C\n0.786078 0.758416 0.286711 C\n0.784134 0.462737 0.112871 C\n0.455358 0.238933 0.096879 C\n0.286078 0.241584 0.213289 C\n0.715866 0.462737 0.612871 C\n0.546778 0.464673 0.734070 C\n0.722498 0.899129 0.926940 C\n0.046778 0.535327 0.765930 C\n0.777502 0.899129 0.426940 C\n0.040211 0.683315 0.902122 C\n0.284134 0.537263 0.387129 C\n0.457401 0.092524 0.305587 C\n0.713922 0.758416 0.786711 C\n0.959789 0.316685 0.097878 C\n0.224185 0.676073 0.677140 C\n0.724185 0.323927 0.822860 C\n0.275815 0.676073 0.177140 C\n0.775815 0.323927 0.322860 C\n0.540211 0.316685 0.597878 C\n0.277502 0.100871 0.073060 C\n0.453222 0.535327 0.265930 C\n0.985784 0.114489 0.346469 I\n0.747533 0.112183 0.178034 I\n0.252467 0.887817 0.821966 I\n0.247533 0.887817 0.321966 I\n0.752467 0.112183 0.678034 I\n0.485784 0.885511 0.153531 I\n0.514216 0.114489 0.846469 I\n0.014216 0.885511 0.653531 I\n0.511250 0.088767 0.377900 O\n0.719412 0.324980 0.392395 O\n0.780588 0.324980 0.892395 O\n0.732503 0.549216 0.052243 O\n0.988750 0.088767 0.877900 O\n0.982726 0.686511 0.970504 O\n0.219412 0.675020 0.107605 O\n0.508733 0.327383 0.040394 O\n0.267497 0.450784 0.947757 O\n0.721284 0.895034 0.497785 O\n0.778716 0.895034 0.997785 O\n0.764324 0.667750 0.771711 O\n0.991267 0.327383 0.540394 O\n0.493904 0.552050 0.750737 O\n0.993904 0.447950 0.749263 O\n0.767497 0.549216 0.552243 O\n0.735676 0.667750 0.271711 O\n0.232503 0.450784 0.447757 O\n0.221284 0.104966 0.002215 O\n0.280588 0.675020 0.607605 O\n0.017274 0.313489 0.029496 O\n0.006096 0.552050 0.250737 O\n0.235676 0.332250 0.228289 O\n0.482726 0.313489 0.529496 O\n0.517274 0.686511 0.470504 O\n0.008733 0.672617 0.459606 O\n0.506096 0.447950 0.249263 O\n0.488750 0.911233 0.622100 O\n0.491267 0.672617 0.959606 O\n0.278716 0.104966 0.502215 O\n0.011250 0.911233 0.122100 O\n0.264324 0.332250 0.728289 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"C",
"I",
"O"
],
"chemical_system": "C-I-Mn-O",
"density": 2.5372943488174537,
"density_atomic": 0.05199330394355069,
"volume": 1538.6596721542505,
"volume_molar": 11.582531409310436,
"formula_full": "Mn8 C32 I8 O32",
"formula_reduced": "MnC4IO4",
"formula_anonymous": "ABC4D4",
"energy": -600.00399983,
"energy_per_atom": -7.500049997875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.64399983,
"band_gap": 2.353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.210000Z",
"spacegroup": 14
},
{
"id": "mp-1023495",
"created_at": "2022-09-04T14:39:33.552309Z",
"structure_string": "Mg15 Bi1\n1.0\n3.206369 -5.553594 0.000000\n3.206369 5.553594 0.000000\n0.000000 0.000000 10.527830\nMg Bi\n15 1\ndirect\n0.666667 0.333333 0.500000 Mg\n0.165790 0.331580 0.000000 Mg\n0.166744 0.333488 0.500000 Mg\n0.165790 0.834210 0.000000 Mg\n0.166744 0.833256 0.500000 Mg\n0.668420 0.834210 0.000000 Mg\n0.666512 0.833256 0.500000 Mg\n0.003700 0.501850 0.252703 Mg\n0.003700 0.501850 0.747297 Mg\n0.498150 0.501850 0.252703 Mg\n0.498150 0.501850 0.747297 Mg\n0.498150 0.996300 0.252703 Mg\n0.498150 0.996300 0.747297 Mg\n0.000000 0.000000 0.250230 Mg\n0.000000 0.000000 0.749770 Mg\n0.666667 0.333333 0.000000 Bi\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 2.540200418144347,
"density_atomic": 0.042674014003076494,
"volume": 374.9354349193988,
"volume_molar": 14.111962281227743,
"formula_full": "Mg15 Bi1",
"formula_reduced": "Mg15Bi",
"formula_anonymous": "AB15",
"energy": -28.07722242,
"energy_per_atom": -1.75482640125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.07722242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.993000Z",
"spacegroup": 187
},
{
"id": "mp-1218184",
"created_at": "2022-09-04T14:39:33.567161Z",
"structure_string": "Sr1 La1 Al1 O4\n1.0\n-1.900861 1.900861 6.286267\n1.900861 -1.900861 6.286267\n1.900861 1.900861 -6.286267\nSr La Al O\n1 1 1 4\ndirect\n0.642178 0.642178 0.000000 Sr\n0.358092 0.358092 0.000000 La\n0.004376 0.004376 0.000000 Al\n0.839400 0.839400 0.000000 O\n0.164277 0.164277 0.000000 O\n0.995839 0.495839 0.500000 O\n0.495839 0.995839 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"La",
"Al",
"O"
],
"chemical_system": "Al-La-O-Sr",
"density": 5.802906805049528,
"density_atomic": 0.0770450080530664,
"volume": 90.85598375404933,
"volume_molar": 7.816393186502261,
"formula_full": "Sr1 La1 Al1 O4",
"formula_reduced": "SrLaAlO4",
"formula_anonymous": "ABCD4",
"energy": -55.01003264,
"energy_per_atom": -7.858576091428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.26203264,
"band_gap": 2.895900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 107
},
{
"id": "mp-773132",
"created_at": "2022-09-04T14:39:33.580124Z",
"structure_string": "Li32 Mn8 O36\n1.0\n5.741744 0.000000 0.000000\n-2.819509 -8.195981 0.000000\n-2.789407 0.172098 -14.618729\nLi Mn O\n32 8 36\ndirect\n0.902592 0.122120 0.968793 Li\n0.171631 0.622893 0.951054 Li\n0.671647 0.628244 0.959524 Li\n0.436604 0.126704 0.959717 Li\n0.258146 0.408058 0.846964 Li\n0.974639 0.845851 0.848303 Li\n0.592343 0.625848 0.758950 Li\n0.051352 0.625576 0.756407 Li\n0.791900 0.123305 0.741326 Li\n0.329886 0.122639 0.741078 Li\n0.126118 0.341884 0.656167 Li\n0.402863 0.903268 0.647838 Li\n0.482866 0.628812 0.541477 Li\n0.712565 0.127527 0.542164 Li\n0.935951 0.622788 0.529747 Li\n0.791558 0.877959 0.452961 Li\n0.208442 0.122041 0.547039 Li\n0.064049 0.377212 0.470253 Li\n0.287435 0.872473 0.457836 Li\n0.517134 0.371188 0.458523 Li\n0.597137 0.096732 0.352162 Li\n0.873882 0.658116 0.343833 Li\n0.670114 0.877361 0.258922 Li\n0.208100 0.876695 0.258674 Li\n0.948648 0.374424 0.243593 Li\n0.407657 0.374152 0.241050 Li\n0.025361 0.154149 0.151697 Li\n0.741854 0.591942 0.153036 Li\n0.563396 0.873296 0.040283 Li\n0.328353 0.371756 0.040476 Li\n0.828369 0.377107 0.048946 Li\n0.097408 0.877880 0.031207 Li\n0.496190 0.878610 0.848677 Mn\n0.740878 0.370014 0.855510 Mn\n0.890209 0.871624 0.648979 Mn\n0.644263 0.379701 0.647505 Mn\n0.355737 0.620299 0.352495 Mn\n0.109791 0.128376 0.351021 Mn\n0.259122 0.629986 0.144490 Mn\n0.503810 0.121390 0.151323 Mn\n0.774555 0.883349 0.939420 O\n0.298368 0.883776 0.934424 O\n0.019237 0.358797 0.938282 O\n0.538199 0.366602 0.939771 O\n0.377149 0.648955 0.845042 O\n0.857761 0.598890 0.858141 O\n0.609622 0.122284 0.845974 O\n0.693557 0.875769 0.749931 O\n0.192079 0.873129 0.747506 O\n0.921760 0.374492 0.750252 O\n0.464104 0.374053 0.751686 O\n0.007717 0.100515 0.654104 O\n0.768463 0.627345 0.654182 O\n0.526230 0.150861 0.642176 O\n0.607474 0.869080 0.561785 O\n0.359813 0.389425 0.566033 O\n0.074971 0.862921 0.559695 O\n0.840494 0.385992 0.559693 O\n0.159506 0.614008 0.440307 O\n0.925029 0.137079 0.440305 O\n0.640187 0.610575 0.433967 O\n0.392526 0.130920 0.438215 O\n0.473770 0.849139 0.357824 O\n0.231537 0.372655 0.345818 O\n0.992283 0.899485 0.345896 O\n0.535896 0.625947 0.248314 O\n0.078240 0.625508 0.249748 O\n0.807921 0.126871 0.252494 O\n0.306443 0.124231 0.250069 O\n0.390378 0.877716 0.154026 O\n0.142239 0.401110 0.141859 O\n0.622851 0.351045 0.154958 O\n0.461801 0.633398 0.060229 O\n0.980763 0.641203 0.061718 O\n0.701632 0.116224 0.065576 O\n0.225445 0.116651 0.060580 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.987261047242838,
"density_atomic": 0.11047377862911653,
"volume": 687.9460532905987,
"volume_molar": 5.4511946950032195,
"formula_full": "Li32 Mn8 O36",
"formula_reduced": "Li8Mn2O9",
"formula_anonymous": "A2B8C9",
"energy": -463.19021676,
"energy_per_atom": -6.094608115263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.11421676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.715053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.217000Z",
"spacegroup": 2
},
{
"id": "mp-1228007",
"created_at": "2022-09-04T14:39:33.588531Z",
"structure_string": "Ba2 Al4 O8\n1.0\n2.644351 4.555090 0.000000\n-2.644351 4.555090 0.000000\n0.000000 0.101501 8.969915\nBa Al O\n2 4 8\ndirect\n0.999577 0.001256 0.750240 Ba\n0.998744 0.000423 0.249760 Ba\n0.661065 0.674262 0.554340 Al\n0.325738 0.338935 0.445660 Al\n0.323765 0.341321 0.054264 Al\n0.658679 0.676235 0.945736 Al\n0.640723 0.703387 0.749570 O\n0.296613 0.359277 0.250430 O\n0.640548 0.001633 0.487296 O\n0.355348 0.644652 0.500000 O\n0.998367 0.359452 0.512704 O\n0.353205 0.002206 0.008994 O\n0.636996 0.363004 0.000000 O\n0.997794 0.646795 0.991006 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.9235081434053085,
"density_atomic": 0.06478786209321519,
"volume": 216.08985923716918,
"volume_molar": 9.29516820810585,
"formula_full": "Ba2 Al4 O8",
"formula_reduced": "BaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -106.61866629,
"energy_per_atom": -7.615619020714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.12266629,
"band_gap": 3.9754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.550000Z",
"spacegroup": 5
},
{
"id": "mp-867829",
"created_at": "2022-09-04T14:39:33.599682Z",
"structure_string": "Li1 V1 Rh2\n1.0\n0.000000 2.963881 2.963881\n2.963881 0.000000 2.963881\n2.963881 2.963881 0.000000\nLi V Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"V",
"Rh"
],
"chemical_system": "Li-Rh-V",
"density": 8.408842891499939,
"density_atomic": 0.07681529584739537,
"volume": 52.07296223849187,
"volume_molar": 7.839767709759069,
"formula_full": "Li1 V1 Rh2",
"formula_reduced": "LiVRh2",
"formula_anonymous": "ABC2",
"energy": -27.3736532,
"energy_per_atom": -6.8434133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.3736532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.823000Z",
"spacegroup": 225
},
{
"id": "mp-545525",
"created_at": "2022-09-04T14:39:33.628904Z",
"structure_string": "Nb2 Cu2 O6 F2\n1.0\n-3.840272 0.000000 0.000000\n-0.394532 -6.645143 0.000000\n1.134980 2.564462 6.191993\nNb Cu O F\n2 2 6 2\ndirect\n0.268273 0.217246 0.162542 Nb\n0.731727 0.782754 0.837458 Nb\n0.288830 0.804498 0.352782 Cu\n0.711170 0.195502 0.647218 Cu\n0.753284 0.144736 0.082621 O\n0.246716 0.855264 0.917379 O\n0.668214 0.891440 0.606378 O\n0.712545 0.491953 0.691838 O\n0.331786 0.108560 0.393622 O\n0.287455 0.508047 0.308162 O\n0.840105 0.754566 0.146714 F\n0.159895 0.245434 0.853286 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Nb",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Nb-O",
"density": 4.696352666023964,
"density_atomic": 0.0759424269955808,
"volume": 158.01443902626784,
"volume_molar": 7.929876616071852,
"formula_full": "Nb2 Cu2 O6 F2",
"formula_reduced": "NbCuO3F",
"formula_anonymous": "ABCD3",
"energy": -90.66949596,
"energy_per_atom": -7.555791330000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.62349596,
"band_gap": 0.1821999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9864564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.717000Z",
"spacegroup": 2
},
{
"id": "mp-1190708",
"created_at": "2022-09-04T14:39:33.332861Z",
"structure_string": "Al12 Fe8 Si4\n1.0\n0.000000 5.373064 5.373064\n5.373064 0.000000 5.373064\n5.373064 5.373064 0.000000\nAl Fe Si\n12 8 4\ndirect\n0.800233 0.800233 0.199767 Al\n0.199767 0.199767 0.800233 Al\n0.800233 0.199767 0.800233 Al\n0.199767 0.800233 0.199767 Al\n0.199767 0.800233 0.800233 Al\n0.800233 0.199767 0.199767 Al\n0.449767 0.449767 0.050233 Al\n0.050233 0.050233 0.449767 Al\n0.449767 0.050233 0.449767 Al\n0.050233 0.449767 0.050233 Al\n0.050233 0.449767 0.449767 Al\n0.449767 0.050233 0.050233 Al\n0.769814 0.410062 0.410062 Fe\n0.410062 0.769814 0.410062 Fe\n0.410062 0.410062 0.769814 Fe\n0.410062 0.410062 0.410062 Fe\n0.480186 0.839938 0.839938 Fe\n0.839938 0.480186 0.839938 Fe\n0.839938 0.839938 0.480186 Fe\n0.839938 0.839938 0.839938 Fe\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.125000 Si\n0.625000 0.625000 0.625000 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 4.725578344602409,
"density_atomic": 0.07735977630391767,
"volume": 310.2387461115834,
"volume_molar": 7.784589159541074,
"formula_full": "Al12 Fe8 Si4",
"formula_reduced": "Al3Fe2Si",
"formula_anonymous": "AB2C3",
"energy": -143.76572968000002,
"energy_per_atom": -5.990238736666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.04972968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.226000Z",
"spacegroup": 227
},
{
"id": "mp-1224424",
"created_at": "2022-09-04T14:39:33.334815Z",
"structure_string": "Hf4 Si4 W4\n1.0\n-2.577126 -4.554032 0.000000\n-2.655081 4.599041 0.000000\n0.000000 0.000000 -8.543713\nHf Si W\n4 4 4\ndirect\n0.667014 0.333502 0.564584 Hf\n0.334941 0.667454 0.438020 Hf\n0.334941 0.667454 0.061980 Hf\n0.667014 0.333502 0.935416 Hf\n0.985938 0.992979 0.497111 Si\n0.985938 0.992979 0.002889 Si\n0.177916 0.357062 0.750000 Si\n0.177875 0.820831 0.750000 Si\n0.686006 0.843017 0.750000 W\n0.824589 0.657647 0.250000 W\n0.824621 0.166982 0.250000 W\n0.333206 0.166590 0.250000 W\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Si",
"W"
],
"chemical_system": "Hf-Si-W",
"density": 12.676502911886775,
"density_atomic": 0.0586603387209115,
"volume": 204.56751975286818,
"volume_molar": 10.266119990632104,
"formula_full": "Hf4 Si4 W4",
"formula_reduced": "HfSiW",
"formula_anonymous": "ABC",
"energy": -117.53378894,
"energy_per_atom": -9.794482411666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.53378894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.708000Z",
"spacegroup": 38
},
{
"id": "mp-12609",
"created_at": "2022-09-04T14:39:33.339769Z",
"structure_string": "Li1 Ca6 Ge1\n1.0\n0.000000 5.096756 5.096756\n5.096756 0.000000 5.096756\n5.096756 5.096756 0.000000\nLi Ca Ge\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Ge"
],
"chemical_system": "Ca-Ge-Li",
"density": 2.007030848869609,
"density_atomic": 0.030211929512623255,
"volume": 264.7960633119249,
"volume_molar": 19.932989574478544,
"formula_full": "Li1 Ca6 Ge1",
"formula_reduced": "LiCa6Ge",
"formula_anonymous": "ABC6",
"energy": -18.95812738,
"energy_per_atom": -2.3697659225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.95812738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1747093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.195000Z",
"spacegroup": 225
}
]
}