HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10198",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10196",
"results": [
{
"id": "mp-753994",
"created_at": "2022-09-04T14:41:03.094704Z",
"structure_string": "Li4 Mn2 Si6 O16\n1.0\n-2.185410 4.519086 3.989209\n2.189078 -4.424012 3.919382\n7.915919 5.277978 -3.861335\nLi Mn Si O\n4 2 6 16\ndirect\n0.854567 0.785163 0.141193 Li\n0.854586 0.285165 0.641176 Li\n0.108857 0.689374 0.388696 Li\n0.108888 0.189393 0.888703 Li\n0.613983 0.085833 0.810805 Mn\n0.614007 0.585980 0.310874 Mn\n0.823147 0.259938 0.147260 Si\n0.823144 0.759927 0.647257 Si\n0.405148 0.931500 0.167672 Si\n0.405135 0.431473 0.667664 Si\n0.193163 0.250753 0.361740 Si\n0.193173 0.750768 0.861738 Si\n0.858637 0.648274 0.490148 O\n0.858634 0.148272 0.990151 O\n0.186445 0.796283 0.030073 O\n0.186440 0.296279 0.530074 O\n0.887558 0.543430 0.210972 O\n0.887562 0.043418 0.710968 O\n0.553335 0.763676 0.179325 O\n0.553334 0.263670 0.679323 O\n0.313460 0.494471 0.351930 O\n0.313483 0.994474 0.851924 O\n0.557362 0.174679 0.156474 O\n0.557356 0.674660 0.656452 O\n0.944656 0.148945 0.256124 O\n0.944658 0.648947 0.756121 O\n0.298238 0.026230 0.307581 O\n0.298239 0.526228 0.807580 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.508798141720446,
"density_atomic": 0.07525363239312191,
"volume": 372.0750628186177,
"volume_molar": 8.00245857706985,
"formula_full": "Li4 Mn2 Si6 O16",
"formula_reduced": "Li2MnSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -217.80877201,
"energy_per_atom": -7.7788847146428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.48077201,
"band_gap": 2.3135000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.448000Z",
"spacegroup": 1
},
{
"id": "mp-1223836",
"created_at": "2022-09-04T14:41:03.095829Z",
"structure_string": "In1 Ag1 Se2\n1.0\n4.043576 0.000000 0.000000\n0.000000 4.043576 0.000000\n0.000000 0.000000 5.647235\nIn Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-In-Se",
"density": 6.844754486803495,
"density_atomic": 0.04332044512298223,
"volume": 92.335154651445,
"volume_molar": 13.901382460184262,
"formula_full": "In1 Ag1 Se2",
"formula_reduced": "InAgSe2",
"formula_anonymous": "ABC2",
"energy": -14.63434762,
"energy_per_atom": -3.658586905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.69034762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.890000Z",
"spacegroup": 123
},
{
"id": "mp-1112513",
"created_at": "2022-09-04T14:41:03.112595Z",
"structure_string": "Cs2 Rb1 Sb1 F6\n1.0\n0.000000 4.927301 4.927301\n4.927301 0.000000 4.927301\n4.927301 4.927301 0.000000\nCs Rb Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.775367 0.224633 0.224633 F\n0.224633 0.224633 0.775367 F\n0.224633 0.775367 0.775367 F\n0.224633 0.775367 0.224633 F\n0.775367 0.224633 0.775367 F\n0.775367 0.775367 0.224633 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Sb",
"F"
],
"chemical_system": "Cs-F-Rb-Sb",
"density": 4.074285602193875,
"density_atomic": 0.041796770279371585,
"volume": 239.2529358885753,
"volume_molar": 14.408148571642561,
"formula_full": "Cs2 Rb1 Sb1 F6",
"formula_reduced": "Cs2RbSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.12998196,
"energy_per_atom": -4.712998196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.35798196,
"band_gap": 4.0614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.347000Z",
"spacegroup": 225
},
{
"id": "mp-972448",
"created_at": "2022-09-04T14:41:03.242589Z",
"structure_string": "Sm4 B4 S12\n1.0\n6.048584 0.000000 0.000000\n0.000000 7.445420 0.000000\n0.000000 0.000000 8.879778\nSm B S\n4 4 12\ndirect\n0.936125 0.883236 0.758166 Sm\n0.563875 0.383236 0.758166 Sm\n0.436125 0.616764 0.258166 Sm\n0.063875 0.116764 0.258166 Sm\n0.400842 0.854939 0.928004 B\n0.599158 0.145061 0.428004 B\n0.099158 0.354939 0.928004 B\n0.900842 0.645061 0.428004 B\n0.666651 0.674589 0.555060 S\n0.635151 0.704338 0.957864 S\n0.864849 0.204338 0.957864 S\n0.135151 0.795662 0.457864 S\n0.833349 0.174589 0.555060 S\n0.891453 0.497508 0.267006 S\n0.108547 0.502492 0.767006 S\n0.391453 0.002492 0.767006 S\n0.608547 0.997508 0.267006 S\n0.333349 0.325411 0.055060 S\n0.364849 0.295662 0.457864 S\n0.166651 0.825411 0.055060 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"B",
"S"
],
"chemical_system": "B-S-Sm",
"density": 4.274794435605385,
"density_atomic": 0.05001323760748653,
"volume": 399.89412717016705,
"volume_molar": 12.041093614580433,
"formula_full": "Sm4 B4 S12",
"formula_reduced": "SmBS3",
"formula_anonymous": "ABC3",
"energy": -125.94596055,
"energy_per_atom": -6.2972980275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.90996055,
"band_gap": 2.1425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.082000Z",
"spacegroup": 33
},
{
"id": "mp-1247231",
"created_at": "2022-09-04T14:41:03.965716Z",
"structure_string": "Lu3 Mg2 Ti1 S8\n1.0\n6.680947 -0.000503 3.856938\n2.226525 6.189171 3.856933\n0.000056 0.000027 7.713779\nLu Mg Ti S\n3 2 1 8\ndirect\n0.500008 0.500011 0.499975 Lu\n0.499999 0.499989 0.000003 Lu\n0.999995 0.499995 0.500013 Lu\n0.875167 0.874442 0.875236 Mg\n0.124822 0.125572 0.124776 Mg\n0.500008 0.000005 0.499990 Ti\n0.735268 0.758280 0.735431 S\n0.264731 0.241736 0.728964 S\n0.255709 0.732506 0.255885 S\n0.729033 0.241637 0.264662 S\n0.744275 0.267495 0.744105 S\n0.270975 0.758354 0.735339 S\n0.264739 0.241699 0.264585 S\n0.735277 0.758275 0.271038 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Lu",
"Mg",
"Ti",
"S"
],
"chemical_system": "Lu-Mg-S-Ti",
"density": 4.5703151235688155,
"density_atomic": 0.04389156075270638,
"volume": 318.9679236716765,
"volume_molar": 13.720498101969799,
"formula_full": "Lu3 Mg2 Ti1 S8",
"formula_reduced": "Lu3Mg2TiS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.01880591,
"energy_per_atom": -6.144200422142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.99480591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9997493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.980000Z",
"spacegroup": 166
},
{
"id": "mp-760683",
"created_at": "2022-09-04T14:41:02.781335Z",
"structure_string": "Li4 Cu1 P6 O18\n1.0\n7.253590 0.000000 0.000000\n-3.005249 6.863088 0.000000\n-1.236528 -3.084332 6.898075\nLi Cu P O\n4 1 6 18\ndirect\n0.215908 0.062954 0.887175 Li\n0.628268 0.445649 0.839067 Li\n0.487194 0.998306 0.528157 Li\n0.363797 0.543016 0.150473 Li\n0.795699 0.943210 0.132679 Cu\n0.986935 0.315050 0.779496 P\n0.340297 0.686334 0.782710 P\n0.207328 0.262865 0.497722 P\n0.774942 0.722936 0.498939 P\n0.672945 0.319338 0.206848 P\n0.021657 0.700889 0.235347 P\n0.111466 0.282822 0.931823 O\n0.510255 0.691229 0.934693 O\n0.113988 0.564923 0.811602 O\n0.757888 0.256179 0.747871 O\n0.370710 0.220766 0.597974 O\n0.003564 0.200144 0.571136 O\n0.361453 0.885497 0.765454 O\n0.837326 0.813496 0.712760 O\n0.306726 0.520038 0.569875 O\n0.695598 0.465191 0.421944 O\n0.112021 0.161593 0.279090 O\n0.660962 0.115852 0.212002 O\n0.994260 0.800048 0.440345 O\n0.620876 0.758772 0.375295 O\n0.250938 0.769065 0.261868 O\n0.902786 0.449058 0.187409 O\n0.502721 0.314534 0.061622 O\n0.891492 0.730247 0.078623 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.732788509691701,
"density_atomic": 0.08444958396607043,
"volume": 343.40015235186263,
"volume_molar": 7.131048463684007,
"formula_full": "Li4 Cu1 P6 O18",
"formula_reduced": "Li4Cu(PO3)6",
"formula_anonymous": "AB4C6D18",
"energy": -206.13014303000003,
"energy_per_atom": -7.107935966551725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.76414303,
"band_gap": 0.8013000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.857000Z",
"spacegroup": 1
},
{
"id": "mp-1246419",
"created_at": "2022-09-04T14:41:02.783372Z",
"structure_string": "Mn4 V4 N8\n1.0\n5.263798 0.000000 0.000000\n0.000000 6.046420 0.000000\n0.000000 0.000000 5.358848\nMn V N\n4 4 8\ndirect\n0.590839 0.871569 0.002954 Mn\n0.409161 0.128431 0.502954 Mn\n0.909161 0.371569 0.502954 Mn\n0.090839 0.628431 0.002954 Mn\n0.581920 0.372919 0.005064 V\n0.418080 0.627081 0.505064 V\n0.918080 0.872919 0.505064 V\n0.081920 0.127081 0.005064 V\n0.585440 0.876426 0.359765 N\n0.414560 0.123574 0.859765 N\n0.914560 0.376426 0.859765 N\n0.085440 0.623574 0.359765 N\n0.579061 0.377810 0.354219 N\n0.420939 0.622190 0.854219 N\n0.920939 0.877810 0.854219 N\n0.079061 0.122190 0.354219 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"V",
"N"
],
"chemical_system": "Mn-N-V",
"density": 5.214321659050315,
"density_atomic": 0.09381040654403222,
"volume": 170.55677071914198,
"volume_molar": 6.419480505260746,
"formula_full": "Mn4 V4 N8",
"formula_reduced": "MnVN2",
"formula_anonymous": "ABC2",
"energy": -150.82542946,
"energy_per_atom": -9.42658934125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.93742946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8229022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08Z",
"spacegroup": 33
},
{
"id": "mp-555861",
"created_at": "2022-09-04T14:41:02.785241Z",
"structure_string": "Na8 Th4 P8 O32\n1.0\n10.968098 3.560291 0.000000\n-10.968098 3.560291 0.000000\n0.000000 3.348671 8.641467\nNa Th P O\n8 4 8 32\ndirect\n0.708519 0.088296 0.454888 Na\n0.312175 0.438265 0.992968 Na\n0.911704 0.291481 0.045112 Na\n0.561735 0.687825 0.507032 Na\n0.687825 0.561735 0.007032 Na\n0.088296 0.708519 0.954888 Na\n0.291481 0.911704 0.545112 Na\n0.438265 0.312175 0.492968 Na\n0.928201 0.071799 0.750000 Th\n0.071799 0.928201 0.250000 Th\n0.296234 0.703766 0.250000 Th\n0.703766 0.296234 0.750000 Th\n0.117439 0.249679 0.380336 P\n0.750321 0.882561 0.119664 P\n0.882561 0.750321 0.619664 P\n0.128546 0.507007 0.647628 P\n0.871454 0.492993 0.352372 P\n0.507007 0.128546 0.147628 P\n0.249679 0.117439 0.880336 P\n0.492993 0.871454 0.852372 P\n0.759512 0.658608 0.505094 O\n0.207219 0.183883 0.771518 O\n0.118106 0.953224 0.514185 O\n0.450271 0.944318 0.750252 O\n0.421730 0.160806 0.243803 O\n0.046776 0.881894 0.985815 O\n0.330424 0.707859 0.506147 O\n0.401590 0.157314 0.776552 O\n0.160806 0.421730 0.743803 O\n0.058116 0.667067 0.410271 O\n0.341392 0.240488 0.994906 O\n0.240488 0.341392 0.494906 O\n0.598410 0.842686 0.223448 O\n0.549729 0.055682 0.249748 O\n0.881894 0.046776 0.485815 O\n0.332933 0.941884 0.089729 O\n0.669576 0.292141 0.493853 O\n0.667067 0.058116 0.910271 O\n0.839194 0.578270 0.256197 O\n0.578270 0.839194 0.756197 O\n0.292141 0.669576 0.993853 O\n0.944318 0.450271 0.250252 O\n0.941884 0.332933 0.589729 O\n0.157314 0.401590 0.276552 O\n0.707859 0.330424 0.006147 O\n0.953224 0.118106 0.014185 O\n0.183883 0.207219 0.271518 O\n0.055682 0.549729 0.749748 O\n0.816117 0.792781 0.728482 O\n0.658608 0.759512 0.005094 O\n0.842686 0.598410 0.723448 O\n0.792781 0.816117 0.228482 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Th",
"P",
"O"
],
"chemical_system": "Na-O-P-Th",
"density": 4.605574695738947,
"density_atomic": 0.0770493631664714,
"volume": 674.8920154946612,
"volume_molar": 7.815951375209521,
"formula_full": "Na8 Th4 P8 O32",
"formula_reduced": "Na2Th(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -403.06468277,
"energy_per_atom": -7.751243899423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.08068277,
"band_gap": 4.8598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.577000Z",
"spacegroup": 15
},
{
"id": "mp-755260",
"created_at": "2022-09-04T14:41:02.788856Z",
"structure_string": "Cd4 B6 O13\n1.0\n-3.945832 3.945832 3.945832\n3.945832 -3.945832 3.945832\n3.945832 3.945832 -3.945832\nCd B O\n4 6 13\ndirect\n0.682373 0.000000 0.000000 Cd\n0.317627 0.317627 0.317627 Cd\n0.000000 0.682373 0.000000 Cd\n0.000000 0.000000 0.682373 Cd\n0.750000 0.500000 0.250000 B\n0.750000 0.250000 0.500000 B\n0.500000 0.250000 0.750000 B\n0.500000 0.750000 0.250000 B\n0.250000 0.750000 0.500000 B\n0.250000 0.500000 0.750000 B\n0.706792 0.000000 0.413996 O\n0.706792 0.413996 0.000000 O\n0.707204 0.293208 0.293208 O\n0.000000 0.000000 0.000000 O\n0.413996 0.706792 0.000000 O\n0.413996 0.000000 0.706792 O\n0.586004 0.292796 0.586004 O\n0.586004 0.586004 0.292796 O\n0.293208 0.293208 0.707204 O\n0.293208 0.707204 0.293208 O\n0.292796 0.586004 0.586004 O\n0.000000 0.706792 0.413996 O\n0.000000 0.413996 0.706792 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Cd",
"B",
"O"
],
"chemical_system": "B-Cd-O",
"density": 4.882165622888669,
"density_atomic": 0.09359487596177114,
"volume": 245.73994851378785,
"volume_molar": 6.434263305674709,
"formula_full": "Cd4 B6 O13",
"formula_reduced": "Cd4B6O13",
"formula_anonymous": "A4B6C13",
"energy": -162.32160041,
"energy_per_atom": -7.057460887391304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.39060041,
"band_gap": 2.4314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.265000Z",
"spacegroup": 217
},
{
"id": "mp-540782",
"created_at": "2022-09-04T14:41:02.793160Z",
"structure_string": "V16 As12\n1.0\n1.697123 -6.847411 0.000000\n1.697123 6.847411 0.000000\n0.000000 0.000000 18.020252\nV As\n16 12\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.058413 0.941587 0.750000 V\n0.941587 0.058413 0.250000 V\n0.733490 0.266510 0.163224 V\n0.266510 0.733490 0.836776 V\n0.266510 0.733490 0.663224 V\n0.733490 0.266510 0.336776 V\n0.534769 0.465231 0.116572 V\n0.465231 0.534769 0.883428 V\n0.465231 0.534769 0.616572 V\n0.534769 0.465231 0.383428 V\n0.663526 0.336474 0.972041 V\n0.336474 0.663526 0.027959 V\n0.336474 0.663526 0.472041 V\n0.663526 0.336474 0.527959 V\n0.418619 0.581381 0.750000 As\n0.581381 0.418619 0.250000 As\n0.697040 0.302960 0.750000 As\n0.302960 0.697040 0.250000 As\n0.901938 0.098062 0.117632 As\n0.098062 0.901938 0.882368 As\n0.098062 0.901938 0.617632 As\n0.901938 0.098062 0.382368 As\n0.839965 0.160035 0.924327 As\n0.160035 0.839965 0.075673 As\n0.160035 0.839965 0.424327 As\n0.839965 0.160035 0.575673 As\n",
"nsites": 28,
"nelements": 2,
"elements": [
"V",
"As"
],
"chemical_system": "As-V",
"density": 6.796112500384511,
"density_atomic": 0.0668540097434729,
"volume": 418.8230460287941,
"volume_molar": 9.00789763113342,
"formula_full": "V16 As12",
"formula_reduced": "V4As3",
"formula_anonymous": "A3B4",
"energy": -214.5874798,
"energy_per_atom": -7.663838564285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.5874798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.133362,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.842000Z",
"spacegroup": 63
},
{
"id": "mp-1096992",
"created_at": "2022-09-04T14:41:02.796536Z",
"structure_string": "Hg4\n1.0\n-3.227143 3.227143 3.344697\n3.227143 -3.227143 3.344697\n3.227143 3.227143 -3.344697\nHg\n4\ndirect\n0.875000 0.329267 0.954267 Hg\n0.375000 0.920733 0.045733 Hg\n0.670733 0.625000 0.545733 Hg\n0.079267 0.125000 0.454267 Hg\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 9.562361874033742,
"density_atomic": 0.02870825525868141,
"volume": 139.33274467421336,
"volume_molar": 20.97703502263133,
"formula_full": "Hg4",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -1.10181619,
"energy_per_atom": -0.2754540475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.10181619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.390000Z",
"spacegroup": 122
},
{
"id": "mp-1205124",
"created_at": "2022-09-04T14:41:02.836185Z",
"structure_string": "Ho10 Si20 Ir8\n1.0\n12.617723 0.000000 0.000000\n0.000000 12.617723 0.000000\n0.000000 0.000000 4.260128\nHo Si Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.675522 0.175522 0.500000 Ho\n0.324478 0.824478 0.500000 Ho\n0.175522 0.324478 0.500000 Ho\n0.824478 0.675522 0.500000 Ho\n0.883902 0.383902 0.500000 Ho\n0.116098 0.616098 0.500000 Ho\n0.383902 0.116098 0.500000 Ho\n0.616098 0.883902 0.500000 Ho\n0.565683 0.065683 0.000000 Si\n0.434317 0.934317 0.000000 Si\n0.065683 0.434317 0.000000 Si\n0.934317 0.565683 0.000000 Si\n0.663803 0.700702 0.000000 Si\n0.336197 0.299298 0.000000 Si\n0.163803 0.799298 0.000000 Si\n0.836197 0.200702 0.000000 Si\n0.299298 0.663803 0.000000 Si\n0.700702 0.336197 0.000000 Si\n0.200702 0.163803 0.000000 Si\n0.799298 0.836197 0.000000 Si\n0.656512 0.503493 0.500000 Si\n0.343488 0.496507 0.500000 Si\n0.156512 0.996507 0.500000 Si\n0.843488 0.003493 0.500000 Si\n0.496507 0.656512 0.500000 Si\n0.503493 0.343488 0.500000 Si\n0.003493 0.156512 0.500000 Si\n0.996507 0.843488 0.500000 Si\n0.745702 0.520449 0.000000 Ir\n0.254298 0.479551 0.000000 Ir\n0.245702 0.979551 0.000000 Ir\n0.754298 0.020449 0.000000 Ir\n0.479551 0.745702 0.000000 Ir\n0.520449 0.254298 0.000000 Ir\n0.020449 0.245702 0.000000 Ir\n0.979551 0.754298 0.000000 Ir\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Ir"
],
"chemical_system": "Ho-Ir-Si",
"density": 9.178059258794256,
"density_atomic": 0.056027206664262204,
"volume": 678.2419160696596,
"volume_molar": 10.748600757641043,
"formula_full": "Ho10 Si20 Ir8",
"formula_reduced": "Ho5(Si5Ir2)2",
"formula_anonymous": "A4B5C10",
"energy": -257.61457087,
"energy_per_atom": -6.779330812368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.03457087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006632,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.186000Z",
"spacegroup": 127
}
]
}