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=decomposes_to&page=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12166",
"results": [
{
"id": "mp-1094499",
"created_at": "2022-09-04T14:44:00.017230Z",
"structure_string": "Mg3 Ti3\n1.0\n1.492548 -2.585168 0.000000\n1.492548 2.585168 0.000000\n0.000000 0.000000 15.147670\nMg Ti\n3 3\ndirect\n0.000000 0.000000 0.994296 Mg\n0.666667 0.333333 0.509269 Mg\n0.000000 0.000000 0.332031 Mg\n0.666667 0.333333 0.821253 Ti\n0.000000 0.000000 0.677661 Ti\n0.666667 0.333333 0.165491 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.0757156571880784,
"density_atomic": 0.05132847262573701,
"volume": 116.89418548939041,
"volume_molar": 11.732553984044308,
"formula_full": "Mg3 Ti3",
"formula_reduced": "MgTi",
"formula_anonymous": "AB",
"energy": -27.75174201,
"energy_per_atom": -4.625290335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.75174201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.988000Z",
"spacegroup": 156
},
{
"id": "mp-850203",
"created_at": "2022-09-04T14:43:59.976864Z",
"structure_string": "Li4 Nb4 V4 O16\n1.0\n-3.037396 1.804085 5.037778\n6.069465 -3.543969 5.011816\n3.037406 5.351118 0.021659\nLi Nb V O\n4 4 4 16\ndirect\n0.003350 0.124991 0.253394 Li\n0.503343 0.625004 0.753324 Li\n0.996722 0.875037 0.746670 Li\n0.496672 0.374965 0.246722 Li\n0.250677 0.250770 0.753938 Nb\n0.751014 0.750489 0.253503 Nb\n0.003353 0.499480 0.000914 Nb\n0.504100 0.999212 0.500738 Nb\n0.494405 0.996906 0.001502 V\n0.251520 0.753204 0.244375 V\n0.994398 0.496841 0.501486 V\n0.751455 0.253075 0.744441 V\n0.015347 0.256382 0.527520 O\n0.515141 0.756293 0.027620 O\n0.777628 0.493764 0.765266 O\n0.277484 0.993571 0.265257 O\n0.220080 0.509866 0.240230 O\n0.720041 0.009624 0.740254 O\n0.990351 0.740290 0.469970 O\n0.490149 0.240276 0.970146 O\n0.232170 0.492468 0.747036 O\n0.732095 0.992610 0.247122 O\n0.997205 0.257407 0.982131 O\n0.496962 0.757490 0.482109 O\n0.766732 0.507805 0.250546 O\n0.266890 0.008113 0.750148 O\n0.000599 0.742193 0.016722 O\n0.500117 0.241870 0.516921 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.36594196357444,
"density_atomic": 0.08568799090429478,
"volume": 326.7669098610714,
"volume_molar": 7.027986881762872,
"formula_full": "Li4 Nb4 V4 O16",
"formula_reduced": "LiNbVO4",
"formula_anonymous": "ABCD4",
"energy": -237.87104882000003,
"energy_per_atom": -8.495394600714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.07904882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.407000Z",
"spacegroup": 74
},
{
"id": "mp-1042578",
"created_at": "2022-09-04T14:44:00.097851Z",
"structure_string": "Zn2 W4 O8\n1.0\n3.291812 0.000000 0.000000\n1.391172 7.463085 0.000000\n1.388745 0.936686 7.683931\nZn W O\n2 4 8\ndirect\n0.312675 0.948049 0.875883 Zn\n0.687190 0.066721 0.092096 Zn\n0.356138 0.825134 0.452839 W\n0.853885 0.509574 0.798086 W\n0.164743 0.512875 0.168765 W\n0.657803 0.197426 0.514280 W\n0.161970 0.329632 0.377052 O\n0.581128 0.652802 0.249677 O\n0.435000 0.370540 0.717058 O\n0.852134 0.693109 0.589816 O\n0.828440 0.993453 0.331419 O\n0.251027 0.652510 0.910382 O\n0.185259 0.029285 0.635421 O\n0.767164 0.372091 0.055783 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.745291311563706,
"density_atomic": 0.07416366222414603,
"volume": 188.77169195997328,
"volume_molar": 8.120069289187995,
"formula_full": "Zn2 W4 O8",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -116.2073105,
"energy_per_atom": -8.300522178571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.9593105,
"band_gap": 0.1429999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.845000Z",
"spacegroup": 1
},
{
"id": "mp-1188005",
"created_at": "2022-09-04T14:44:00.106941Z",
"structure_string": "Zr3 S1\n1.0\n4.271621 0.000000 0.000000\n0.000000 4.271621 0.000000\n0.000000 0.000000 4.271621\nZr S\n3 1\ndirect\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.513568106794313,
"density_atomic": 0.05131943337249676,
"volume": 77.9431832570406,
"volume_molar": 11.734620521409346,
"formula_full": "Zr3 S1",
"formula_reduced": "Zr3S",
"formula_anonymous": "AB3",
"energy": -31.13513476,
"energy_per_atom": -7.78378369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.63213476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.595000Z",
"spacegroup": 221
},
{
"id": "mp-561108",
"created_at": "2022-09-04T14:44:00.254228Z",
"structure_string": "Y4 I12 O36\n1.0\n8.630827 0.000000 0.000000\n0.000000 7.217402 0.000000\n0.000000 2.401497 13.353851\nY I O\n4 12 36\ndirect\n0.245442 0.171019 0.853751 Y\n0.745442 0.828981 0.646249 Y\n0.254558 0.171019 0.353751 Y\n0.754558 0.828981 0.146249 Y\n0.543828 0.333082 0.144236 I\n0.521141 0.733229 0.389959 I\n0.978859 0.733229 0.889959 I\n0.043828 0.666918 0.355764 I\n0.021141 0.266771 0.110041 I\n0.794805 0.164399 0.390639 I\n0.294805 0.835601 0.109361 I\n0.456172 0.666918 0.855764 I\n0.478859 0.266771 0.610041 I\n0.956172 0.333082 0.644236 I\n0.705195 0.164399 0.890639 I\n0.205195 0.835601 0.609361 I\n0.533084 0.661854 0.730309 O\n0.580433 0.677682 0.520401 O\n0.691809 0.149321 0.177546 O\n0.834990 0.361960 0.454524 O\n0.808191 0.149321 0.677546 O\n0.673924 0.531544 0.139465 O\n0.026320 0.844302 0.681367 O\n0.466916 0.338146 0.269691 O\n0.419567 0.322318 0.479599 O\n0.526320 0.155698 0.818633 O\n0.919567 0.677682 0.020401 O\n0.832445 0.964733 0.490903 O\n0.291353 0.225281 0.676249 O\n0.970437 0.019979 0.112370 O\n0.966916 0.661854 0.230309 O\n0.029563 0.980021 0.887630 O\n0.080433 0.322318 0.979599 O\n0.826076 0.531544 0.639465 O\n0.791353 0.774719 0.823751 O\n0.529563 0.019979 0.612370 O\n0.191809 0.850679 0.322454 O\n0.973680 0.155698 0.318633 O\n0.308191 0.850679 0.822454 O\n0.332445 0.035267 0.009097 O\n0.470437 0.980021 0.387630 O\n0.708647 0.774719 0.323751 O\n0.033084 0.338146 0.769691 O\n0.473680 0.844302 0.181367 O\n0.667555 0.964733 0.990903 O\n0.326076 0.468456 0.860535 O\n0.665010 0.361960 0.954524 O\n0.173924 0.468456 0.360535 O\n0.167555 0.035267 0.509097 O\n0.334990 0.638040 0.045476 O\n0.208647 0.225281 0.176249 O\n0.165010 0.638040 0.545476 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Y",
"I",
"O"
],
"chemical_system": "I-O-Y",
"density": 4.89964276060446,
"density_atomic": 0.06251201676695071,
"volume": 831.840063549057,
"volume_molar": 9.633572985576475,
"formula_full": "Y4 I12 O36",
"formula_reduced": "Y(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -298.70231318000003,
"energy_per_atom": -5.744275253461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.97031318,
"band_gap": 3.3195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.302000Z",
"spacegroup": 14
},
{
"id": "mp-1031396",
"created_at": "2022-09-04T14:44:00.263276Z",
"structure_string": "Mg6 Ti1 Nb1 O8\n1.0\n8.768882 0.000000 0.000000\n-0.000000 4.289514 0.000000\n0.000000 0.000000 4.289514\nMg Ti Nb O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256111 0.000000 0.500000 Mg\n0.743889 -0.000000 0.500000 Mg\n0.256111 0.500000 -0.000000 Mg\n0.743889 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Nb\n0.255764 -0.000000 -0.000000 O\n0.744236 0.000000 0.000000 O\n0.262844 0.500000 0.500000 O\n0.737156 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O-Ti",
"density": 4.266939671614315,
"density_atomic": 0.09916526516137941,
"volume": 161.34681810170068,
"volume_molar": 6.072832811165983,
"formula_full": "Mg6 Ti1 Nb1 O8",
"formula_reduced": "Mg6TiNbO8",
"formula_anonymous": "ABC6D8",
"energy": -110.50526685,
"energy_per_atom": -6.906579178125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.00926685,
"band_gap": 0.1002000000000009,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.8839039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.264000Z",
"spacegroup": 123
},
{
"id": "mp-1187420",
"created_at": "2022-09-04T14:44:00.270619Z",
"structure_string": "Ti2 Mo1 Os1\n1.0\n0.000000 3.126691 3.126691\n3.126691 0.000000 3.126691\n3.126691 3.126691 0.000000\nTi Mo Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"Os"
],
"chemical_system": "Mo-Os-Ti",
"density": 10.373335355939574,
"density_atomic": 0.06542972651319809,
"volume": 61.134291906189524,
"volume_molar": 9.203982778050051,
"formula_full": "Ti2 Mo1 Os1",
"formula_reduced": "Ti2MoOs",
"formula_anonymous": "ABC2",
"energy": -39.49456436,
"energy_per_atom": -9.87364109,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.49456436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.831000Z",
"spacegroup": 225
},
{
"id": "mp-1033897",
"created_at": "2022-09-04T14:44:00.296427Z",
"structure_string": "Ba1 Hf1 Mg14 O16\n1.0\n8.861360 0.000000 0.000000\n0.000000 8.919970 0.000000\n0.000000 0.000000 4.564007\nBa Hf Mg O\n1 1 14 16\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.253512 0.500000 Mg\n0.000000 0.746488 0.500000 Mg\n0.500000 0.251094 0.500000 Mg\n0.500000 0.748906 0.500000 Mg\n0.266809 0.000000 0.500000 Mg\n0.259254 0.500000 0.500000 Mg\n0.733191 0.000000 0.500000 Mg\n0.740746 0.500000 0.500000 Mg\n0.267165 0.251782 0.000000 Mg\n0.267165 0.748218 0.000000 Mg\n0.732835 0.251782 -0.000000 Mg\n0.732835 0.748218 -0.000000 Mg\n0.281511 0.000000 0.000000 O\n0.255567 0.500000 -0.000000 O\n0.718489 0.000000 -0.000000 O\n0.744433 0.500000 0.000000 O\n0.250350 0.248981 0.500000 O\n0.250350 0.751019 0.500000 O\n0.749650 0.248981 0.500000 O\n0.749650 0.751019 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.274978 0.000000 O\n0.000000 0.725022 0.000000 O\n0.500000 0.258541 0.000000 O\n0.500000 0.741459 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ba-Hf-Mg-O",
"density": 4.198273387936563,
"density_atomic": 0.08870332557251195,
"volume": 360.75310360084626,
"volume_molar": 6.789081154659872,
"formula_full": "Ba1 Hf1 Mg14 O16",
"formula_reduced": "BaHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -201.85221241,
"energy_per_atom": -6.3078816378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.86021241,
"band_gap": 0.0998000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.1169811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.484000Z",
"spacegroup": 47
},
{
"id": "mp-884044",
"created_at": "2022-09-04T14:44:00.298939Z",
"structure_string": "Li11 Mn12 B12 O36\n1.0\n10.435948 0.000000 0.000000\n-1.348674 8.787048 0.000000\n-1.295487 -2.948506 8.245219\nLi Mn B O\n11 12 12 36\ndirect\n0.278820 0.978345 0.260921 Li\n0.028954 0.729178 0.011670 Li\n0.937144 0.954240 0.654682 Li\n0.436675 0.454523 0.154285 Li\n0.659103 0.938821 0.959036 Li\n0.408768 0.690916 0.708902 Li\n0.159697 0.443502 0.458857 Li\n0.529636 0.229282 0.512181 Li\n0.778685 0.480721 0.762396 Li\n0.186903 0.203816 0.904145 Li\n0.908603 0.191531 0.208721 Li\n0.063119 0.433259 0.071440 Mn\n0.566142 0.929330 0.569985 Mn\n0.319120 0.682509 0.321552 Mn\n0.015120 0.664817 0.647255 Mn\n0.271701 0.912946 0.898922 Mn\n0.913498 0.901581 0.280170 Mn\n0.665013 0.651399 0.035774 Mn\n0.523084 0.164422 0.150914 Mn\n0.768828 0.419405 0.402242 Mn\n0.165595 0.154993 0.525320 Mn\n0.415085 0.403440 0.776849 Mn\n0.811084 0.181685 0.821801 Mn\n0.209102 0.874692 0.540526 B\n0.540844 0.876462 0.202906 B\n0.708808 0.375638 0.042544 B\n0.963063 0.623537 0.291714 B\n0.000927 0.000079 0.001497 B\n0.494316 0.495846 0.499301 B\n0.751925 0.751862 0.758603 B\n0.249888 0.249670 0.249033 B\n0.040818 0.375317 0.708471 B\n0.290926 0.626566 0.956765 B\n0.458725 0.124266 0.791156 B\n0.790571 0.126480 0.457221 B\n0.117370 0.922236 0.036707 O\n0.169323 0.950071 0.421797 O\n0.502836 0.955056 0.088939 O\n0.453777 0.867786 0.307942 O\n0.200912 0.620407 0.058687 O\n0.121596 0.869120 0.646468 O\n0.090945 0.557297 0.300128 O\n0.334566 0.806738 0.552000 O\n0.665680 0.810327 0.205448 O\n0.921261 0.700358 0.173300 O\n0.008677 0.450165 0.591138 O\n0.257676 0.700987 0.838324 O\n0.237283 0.315192 0.121671 O\n0.748805 0.831177 0.648798 O\n0.470750 0.552197 0.367375 O\n0.642365 0.752500 0.844383 O\n0.144776 0.259570 0.337925 O\n0.393953 0.508156 0.593999 O\n0.617201 0.366170 0.143952 O\n0.878263 0.613706 0.395327 O\n0.833060 0.306642 0.053284 O\n0.416543 0.556863 0.973754 O\n0.164965 0.304567 0.724693 O\n0.615695 0.421773 0.540613 O\n0.367146 0.172838 0.287750 O\n0.867113 0.671626 0.790445 O\n0.674252 0.456096 0.929133 O\n0.422379 0.201352 0.674488 O\n0.758447 0.202343 0.340213 O\n0.895840 0.007895 0.090389 O\n0.700392 0.119765 0.559525 O\n0.950191 0.369527 0.811106 O\n0.369055 0.117488 0.895295 O\n0.583477 0.055596 0.803672 O\n0.915005 0.055798 0.472297 O\n0.991349 0.070392 0.878344 O\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.165423259202272,
"density_atomic": 0.0939033850596628,
"volume": 756.0962786899448,
"volume_molar": 6.413124251243713,
"formula_full": "Li11 Mn12 B12 O36",
"formula_reduced": "Li11Mn12(BO3)12",
"formula_anonymous": "A11B12C12D36",
"energy": -545.36719172,
"energy_per_atom": -7.681228052394367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -500.61919172,
"band_gap": 0.0823999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.994871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.843000Z",
"spacegroup": 1
},
{
"id": "mp-567219",
"created_at": "2022-09-04T14:44:00.427334Z",
"structure_string": "Li4 Ca3 Si2 N6\n1.0\n4.877430 2.909600 0.000000\n-4.877430 2.909600 0.000000\n0.000000 0.051202 5.998556\nLi Ca Si N\n4 3 2 6\ndirect\n0.314933 0.963972 0.126292 Li\n0.963972 0.314933 0.126292 Li\n0.685067 0.036028 0.873708 Li\n0.036028 0.685067 0.873708 Li\n0.315217 0.684783 0.500000 Ca\n0.684783 0.315217 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.118962 0.118962 0.669235 Si\n0.881038 0.881038 0.330765 Si\n0.933752 0.635137 0.209244 N\n0.192506 0.192506 0.367069 N\n0.807494 0.807494 0.632931 N\n0.066248 0.364863 0.790756 N\n0.364863 0.066248 0.790756 N\n0.635137 0.933752 0.209244 N\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Si",
"N"
],
"chemical_system": "Ca-Li-N-Si",
"density": 2.810967930414013,
"density_atomic": 0.08810290175321801,
"volume": 170.25545925849275,
"volume_molar": 6.835348938753924,
"formula_full": "Li4 Ca3 Si2 N6",
"formula_reduced": "Li4Ca3(SiN3)2",
"formula_anonymous": "A2B3C4D6",
"energy": -91.47338306,
"energy_per_atom": -6.098225537333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.30738306,
"band_gap": 2.1849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.431000Z",
"spacegroup": 12
},
{
"id": "mp-560815",
"created_at": "2022-09-04T14:43:59.988859Z",
"structure_string": "Al18 P18 O72\n1.0\n9.453869 -16.374582 0.000000\n9.453869 16.374582 0.000000\n0.000000 0.000000 8.694641\nAl P O\n18 18 72\ndirect\n0.587270 0.000000 0.685280 Al\n0.338678 0.508969 0.171609 Al\n0.000000 0.412730 0.185280 Al\n0.508969 0.338678 0.171609 Al\n0.412730 0.412730 0.685280 Al\n0.170291 0.508969 0.671609 Al\n0.661322 0.491031 0.671609 Al\n0.508969 0.170291 0.671609 Al\n0.000000 0.587270 0.685280 Al\n0.829709 0.491031 0.171609 Al\n0.587270 0.587270 0.185280 Al\n0.338678 0.829709 0.671609 Al\n0.170291 0.661322 0.171609 Al\n0.491031 0.661322 0.671609 Al\n0.412730 0.000000 0.185280 Al\n0.829709 0.338678 0.671609 Al\n0.491031 0.829709 0.171609 Al\n0.661322 0.170291 0.171609 Al\n0.500475 0.173943 0.297031 P\n0.173943 0.500475 0.297031 P\n0.000000 0.574736 0.310827 P\n0.826057 0.326532 0.297031 P\n0.000000 0.425264 0.810827 P\n0.326532 0.826057 0.297031 P\n0.499525 0.673468 0.297031 P\n0.574736 0.000000 0.310827 P\n0.500475 0.326532 0.797031 P\n0.173943 0.673468 0.797031 P\n0.425264 0.000000 0.810827 P\n0.673468 0.499525 0.297031 P\n0.673468 0.173943 0.797031 P\n0.425264 0.425264 0.310827 P\n0.826057 0.499525 0.797031 P\n0.326532 0.500475 0.797031 P\n0.574736 0.574736 0.810827 P\n0.499525 0.826057 0.797031 P\n0.570574 0.647171 0.740565 O\n0.504844 0.504844 0.276270 O\n0.244474 0.753360 0.249682 O\n0.508886 0.755526 0.249682 O\n0.923403 0.352829 0.740565 O\n0.578445 0.182902 0.222306 O\n0.329398 0.423750 0.743854 O\n0.504844 0.000000 0.776270 O\n0.423750 0.094352 0.243854 O\n0.352829 0.923403 0.740565 O\n0.905648 0.576250 0.743854 O\n0.492069 0.826889 0.972073 O\n0.182902 0.604457 0.722306 O\n0.429426 0.352829 0.240565 O\n0.570574 0.923403 0.240565 O\n0.414914 0.414914 0.485386 O\n0.246640 0.755526 0.749682 O\n0.755526 0.246640 0.749682 O\n0.352829 0.429426 0.240565 O\n0.421555 0.817098 0.722306 O\n0.094352 0.423750 0.243854 O\n0.507931 0.173111 0.472073 O\n0.905648 0.329398 0.243854 O\n0.076597 0.429426 0.740565 O\n0.423750 0.329398 0.743854 O\n0.665180 0.173111 0.972073 O\n0.826889 0.492069 0.972073 O\n0.585086 0.000000 0.485386 O\n0.578445 0.395543 0.722306 O\n0.414914 0.000000 0.985386 O\n0.923403 0.570574 0.240565 O\n0.604457 0.421555 0.222306 O\n0.817098 0.395543 0.222306 O\n0.491114 0.244474 0.749682 O\n0.334820 0.507931 0.972073 O\n0.000000 0.414914 0.985386 O\n0.395543 0.817098 0.222306 O\n0.334820 0.826889 0.472073 O\n0.604457 0.182902 0.722306 O\n0.508886 0.753360 0.749682 O\n0.817098 0.421555 0.722306 O\n0.495156 0.495156 0.776270 O\n0.670602 0.094352 0.743854 O\n0.507931 0.334820 0.972073 O\n0.244474 0.491114 0.749682 O\n0.173111 0.507931 0.472073 O\n0.753360 0.244474 0.249682 O\n0.094352 0.670602 0.743854 O\n0.576250 0.670602 0.243854 O\n0.495156 0.000000 0.276270 O\n0.076597 0.647171 0.240565 O\n0.429426 0.076597 0.740565 O\n0.491114 0.246640 0.249682 O\n0.000000 0.504844 0.776270 O\n0.647171 0.570574 0.740565 O\n0.492069 0.665180 0.472073 O\n0.182902 0.578445 0.222306 O\n0.665180 0.492069 0.472073 O\n0.826889 0.334820 0.472073 O\n0.329398 0.905648 0.243854 O\n0.173111 0.665180 0.972073 O\n0.246640 0.491114 0.249682 O\n0.421555 0.604457 0.222306 O\n0.000000 0.495156 0.276270 O\n0.576250 0.905648 0.743854 O\n0.000000 0.585086 0.485386 O\n0.647171 0.076597 0.240565 O\n0.395543 0.578445 0.722306 O\n0.585086 0.585086 0.985386 O\n0.755526 0.508886 0.249682 O\n0.670602 0.576250 0.243854 O\n0.753360 0.508886 0.749682 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.3541048197822871,
"density_atomic": 0.040120127317454346,
"volume": 2691.915684749444,
"volume_molar": 15.010273303345313,
"formula_full": "Al18 P18 O72",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -854.94905743,
"energy_per_atom": -7.9161949762037045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -805.48505743,
"band_gap": 5.4968,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0355837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.110000Z",
"spacegroup": 185
},
{
"id": "mp-557104",
"created_at": "2022-09-04T14:43:59.996883Z",
"structure_string": "Li4 Al4 B8 O20\n1.0\n5.097417 5.034720 0.000000\n-5.097417 5.034720 0.000000\n0.000000 4.774726 8.177109\nLi Al B O\n4 4 8 20\ndirect\n0.376701 0.623299 0.750000 Li\n0.623299 0.376701 0.250000 Li\n0.160283 0.839717 0.250000 Li\n0.839717 0.160283 0.750000 Li\n0.043849 0.346474 0.347892 Al\n0.956151 0.653526 0.652108 Al\n0.653526 0.956151 0.152108 Al\n0.346474 0.043849 0.847892 Al\n0.237910 0.227964 0.091669 B\n0.772036 0.762090 0.408331 B\n0.739993 0.396309 0.971395 B\n0.603691 0.260007 0.528605 B\n0.396309 0.739993 0.471395 B\n0.260007 0.603691 0.028605 B\n0.762090 0.772036 0.908331 B\n0.227964 0.237910 0.591669 B\n0.331565 0.781047 0.894326 O\n0.917196 0.706796 0.470518 O\n0.293204 0.082804 0.029482 O\n0.714086 0.566338 0.017668 O\n0.827802 0.415065 0.813063 O\n0.415065 0.827802 0.313063 O\n0.172198 0.584935 0.186937 O\n0.706796 0.917196 0.970518 O\n0.140330 0.175188 0.254999 O\n0.584935 0.172198 0.686937 O\n0.781047 0.331565 0.394326 O\n0.824812 0.859670 0.245001 O\n0.175188 0.140330 0.754999 O\n0.433662 0.285914 0.482332 O\n0.082804 0.293204 0.529482 O\n0.218953 0.668435 0.605674 O\n0.566338 0.714086 0.517668 O\n0.859670 0.824812 0.745001 O\n0.285914 0.433662 0.982332 O\n0.668435 0.218953 0.105674 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O",
"density": 2.1449947407173107,
"density_atomic": 0.08577233486023754,
"volume": 419.71575168917235,
"volume_molar": 7.021075932948343,
"formula_full": "Li4 Al4 B8 O20",
"formula_reduced": "LiAlB2O5",
"formula_anonymous": "ABC2D5",
"energy": -282.61021364,
"energy_per_atom": -7.850283712222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.87021364,
"band_gap": 5.1361,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.354000Z",
"spacegroup": 15
}
]
}