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=12159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12157",
"results": [
{
"id": "mp-1228162",
"created_at": "2022-09-04T14:42:04.587955Z",
"structure_string": "Ba2 Co4 Sn8 O22\n1.0\n5.370174 3.074822 0.000000\n-5.370174 3.074822 0.000000\n0.000000 0.051863 14.289719\nBa Co Sn O\n2 4 8 22\ndirect\n0.668061 0.331939 0.250000 Ba\n0.331939 0.668061 0.750000 Ba\n0.332759 0.667241 0.250000 Co\n0.667241 0.332759 0.750000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.004636 0.009312 0.145947 Sn\n0.995364 0.990688 0.854053 Sn\n0.009312 0.004636 0.645947 Sn\n0.990688 0.995364 0.354053 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.826616 0.653001 0.083543 O\n0.348541 0.176358 0.081160 O\n0.827969 0.176158 0.081385 O\n0.173384 0.346999 0.916457 O\n0.651459 0.823642 0.918840 O\n0.172031 0.823842 0.918615 O\n0.176358 0.348541 0.581160 O\n0.653001 0.826616 0.583543 O\n0.176158 0.827969 0.581385 O\n0.823642 0.651459 0.418840 O\n0.346999 0.173384 0.416457 O\n0.823842 0.172031 0.418615 O\n0.146805 0.853195 0.250000 O\n0.148400 0.296079 0.252041 O\n0.703921 0.851600 0.247959 O\n0.853195 0.146805 0.750000 O\n0.851600 0.703921 0.747959 O\n0.296079 0.148400 0.752041 O\n0.328676 0.657151 0.076899 O\n0.671324 0.342849 0.923101 O\n0.657151 0.328676 0.576899 O\n0.342849 0.671324 0.423101 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Co",
"Sn",
"O"
],
"chemical_system": "Ba-Co-O-Sn",
"density": 6.376143913936804,
"density_atomic": 0.07628523335852548,
"volume": 471.9130874360328,
"volume_molar": 7.894241775072158,
"formula_full": "Ba2 Co4 Sn8 O22",
"formula_reduced": "BaCo2Sn4O11",
"formula_anonymous": "AB2C4D11",
"energy": -246.17566451,
"energy_per_atom": -6.838212903055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.50966451,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.999408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.927000Z",
"spacegroup": 15
},
{
"id": "mp-1272521",
"created_at": "2022-09-04T14:42:04.603120Z",
"structure_string": "Sr1 Mn2 Bi1 O6\n1.0\n-4.032938 3.814798 0.000012\n4.143007 3.922808 0.000032\n0.055026 3.868782 -3.869255\nSr Mn Bi O\n1 2 1 6\ndirect\n0.026408 0.026422 0.947177 Sr\n0.787512 0.287496 0.424999 Mn\n0.284899 0.784906 0.430197 Mn\n0.481665 0.481699 0.036603 Bi\n0.040717 0.540691 0.918615 O\n0.542782 0.042772 0.914449 O\n0.552679 0.521156 0.396791 O\n0.050517 0.082051 0.396791 O\n0.065547 0.538392 0.392781 O\n0.541704 0.068844 0.392736 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.818658749663496,
"density_atomic": 0.08172166820595961,
"volume": 122.36656714835323,
"volume_molar": 7.3690869168537505,
"formula_full": "Sr1 Mn2 Bi1 O6",
"formula_reduced": "SrMn2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -74.7717881,
"energy_per_atom": -7.47717881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.3137881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.220000Z",
"spacegroup": 5
},
{
"id": "mp-17979",
"created_at": "2022-09-04T14:42:04.654655Z",
"structure_string": "Ba4 Al8 Si8 O32\n1.0\n6.608239 6.733191 0.000000\n-6.608239 6.733191 0.000000\n0.000000 1.664299 8.589552\nBa Al Si O\n4 8 8 32\ndirect\n0.435137 0.935924 0.282994 Ba\n0.064076 0.564863 0.217006 Ba\n0.564863 0.064076 0.717006 Ba\n0.935924 0.435137 0.782994 Ba\n0.933808 0.800115 0.891438 Al\n0.199885 0.066192 0.608562 Al\n0.800115 0.933808 0.391438 Al\n0.066192 0.199885 0.108562 Al\n0.448780 0.704011 0.964843 Al\n0.295989 0.551220 0.535157 Al\n0.551220 0.295989 0.035157 Al\n0.704011 0.448780 0.464843 Al\n0.940665 0.211249 0.473790 Si\n0.059335 0.788751 0.526210 Si\n0.427786 0.289732 0.402414 Si\n0.788751 0.059335 0.026210 Si\n0.572214 0.710268 0.597586 Si\n0.289732 0.427786 0.902414 Si\n0.710268 0.572214 0.097586 Si\n0.211249 0.940665 0.973790 Si\n0.917667 0.176281 0.010912 O\n0.823719 0.082333 0.489088 O\n0.082333 0.823719 0.989088 O\n0.176281 0.917667 0.510912 O\n0.434992 0.676775 0.510853 O\n0.323225 0.565008 0.989147 O\n0.565008 0.323225 0.489147 O\n0.676775 0.434992 0.010853 O\n0.181434 0.053011 0.101536 O\n0.946989 0.818566 0.398464 O\n0.818566 0.946989 0.898464 O\n0.053011 0.181434 0.601536 O\n0.683011 0.575869 0.596500 O\n0.424131 0.316989 0.903500 O\n0.316989 0.424131 0.403500 O\n0.575869 0.683011 0.096500 O\n0.020851 0.248711 0.295533 O\n0.751289 0.979149 0.204467 O\n0.979149 0.751289 0.704467 O\n0.248711 0.020851 0.795533 O\n0.861585 0.637456 0.996824 O\n0.362544 0.138415 0.503176 O\n0.138415 0.362544 0.003176 O\n0.637456 0.861585 0.496824 O\n0.857048 0.356868 0.523179 O\n0.643132 0.142952 0.976821 O\n0.142952 0.643132 0.476821 O\n0.356868 0.857048 0.023179 O\n0.753201 0.526374 0.271945 O\n0.473626 0.246799 0.228055 O\n0.246799 0.473626 0.728055 O\n0.526374 0.753201 0.771945 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ba-O-Si",
"density": 3.2625807814978467,
"density_atomic": 0.06802932452874402,
"volume": 764.3762503922666,
"volume_molar": 8.852271872044682,
"formula_full": "Ba4 Al8 Si8 O32",
"formula_reduced": "BaAl2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -418.89527891,
"energy_per_atom": -8.055678440576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.91127891,
"band_gap": 4.7683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.592000Z",
"spacegroup": 15
},
{
"id": "mp-1203539",
"created_at": "2022-09-04T14:42:04.667197Z",
"structure_string": "Gd4 Sb4 Mo8 O36\n1.0\n7.227852 6.579748 0.000000\n-7.227852 6.579748 0.000000\n0.000000 6.047834 9.099185\nGd Sb Mo O\n4 4 8 36\ndirect\n0.672710 0.327290 0.750000 Gd\n0.327290 0.672710 0.250000 Gd\n0.125333 0.874667 0.750000 Gd\n0.874667 0.125333 0.250000 Gd\n0.650155 0.618724 0.964160 Sb\n0.381276 0.349845 0.535840 Sb\n0.349845 0.381276 0.035840 Sb\n0.618724 0.650155 0.464160 Sb\n0.047278 0.259660 0.473232 Mo\n0.740340 0.952722 0.026768 Mo\n0.952722 0.740340 0.526768 Mo\n0.259660 0.047278 0.973232 Mo\n0.060091 0.434044 0.804815 Mo\n0.565956 0.939909 0.695185 Mo\n0.939909 0.565956 0.195185 Mo\n0.434044 0.060091 0.304815 Mo\n0.064306 0.094991 0.601049 O\n0.905009 0.935694 0.898951 O\n0.935694 0.905009 0.398951 O\n0.094991 0.064306 0.101049 O\n0.871095 0.297905 0.564044 O\n0.702095 0.128905 0.935956 O\n0.128905 0.702095 0.435956 O\n0.297905 0.871095 0.064044 O\n0.047405 0.223805 0.323138 O\n0.776195 0.952595 0.176862 O\n0.952595 0.776195 0.676862 O\n0.223805 0.047405 0.823138 O\n0.779389 0.595831 0.577490 O\n0.404169 0.220611 0.922510 O\n0.220611 0.404169 0.422510 O\n0.595831 0.779389 0.077490 O\n0.980730 0.305349 0.994507 O\n0.694651 0.019270 0.505493 O\n0.019270 0.694651 0.005493 O\n0.305349 0.980730 0.494507 O\n0.144631 0.619093 0.774146 O\n0.380907 0.855369 0.725854 O\n0.855369 0.380907 0.225854 O\n0.619093 0.144631 0.274146 O\n0.910534 0.444411 0.748150 O\n0.555589 0.089466 0.751850 O\n0.089466 0.555589 0.251850 O\n0.444411 0.910534 0.248150 O\n0.211389 0.366675 0.699933 O\n0.633325 0.788611 0.800067 O\n0.788611 0.633325 0.300067 O\n0.366675 0.211389 0.199933 O\n0.575876 0.459670 0.899415 O\n0.540330 0.424124 0.600585 O\n0.424124 0.540330 0.100585 O\n0.459670 0.575876 0.399415 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Gd",
"Sb",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O-Sb",
"density": 4.719018743476986,
"density_atomic": 0.060083101238432184,
"volume": 865.467975656659,
"volume_molar": 10.023019178224335,
"formula_full": "Gd4 Sb4 Mo8 O36",
"formula_reduced": "GdSbMo2O9",
"formula_anonymous": "ABC2D9",
"energy": -460.73006894,
"energy_per_atom": -8.860193633461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.38206894,
"band_gap": 2.7112,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.919000Z",
"spacegroup": 15
},
{
"id": "mp-1080853",
"created_at": "2022-09-04T14:42:04.825988Z",
"structure_string": "Ce8 Se16\n1.0\n7.116451 0.000000 0.000000\n0.000000 7.199596 0.000000\n0.000000 0.000000 13.429544\nCe Se\n8 16\ndirect\n0.852739 0.056353 0.645701 Ce\n0.147261 0.443647 0.145701 Ce\n0.647261 0.556353 0.354299 Ce\n0.352739 0.943647 0.854299 Ce\n0.147261 0.943647 0.354299 Ce\n0.852739 0.556353 0.854299 Ce\n0.352739 0.443647 0.645701 Ce\n0.647261 0.056353 0.145701 Ce\n0.683035 0.343740 0.532983 Se\n0.316965 0.156260 0.032983 Se\n0.816965 0.843740 0.467017 Se\n0.183035 0.656260 0.967017 Se\n0.316965 0.656260 0.467017 Se\n0.683035 0.843740 0.967017 Se\n0.183035 0.156260 0.532983 Se\n0.816965 0.343740 0.032983 Se\n0.591891 0.752503 0.710114 Se\n0.408109 0.747497 0.210114 Se\n0.908109 0.252503 0.289886 Se\n0.091891 0.247497 0.789886 Se\n0.408109 0.247497 0.289886 Se\n0.591891 0.252503 0.789886 Se\n0.091891 0.747497 0.710114 Se\n0.908109 0.752503 0.210114 Se\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 5.754067518627197,
"density_atomic": 0.03488015328855423,
"volume": 688.070370604578,
"volume_molar": 17.26523593569223,
"formula_full": "Ce8 Se16",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -148.78615009,
"energy_per_atom": -6.199422920416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.23415009,
"band_gap": 0.5249999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.383000Z",
"spacegroup": 61
},
{
"id": "mp-863250",
"created_at": "2022-09-04T14:42:04.828479Z",
"structure_string": "Ta1 Mn2 Ge1\n1.0\n0.000000 2.983062 2.983062\n2.983062 0.000000 2.983062\n2.983062 2.983062 0.000000\nTa Mn Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Ta",
"density": 11.368250329739114,
"density_atomic": 0.07534304289282272,
"volume": 53.09050240630838,
"volume_molar": 7.992961962747694,
"formula_full": "Ta1 Mn2 Ge1",
"formula_reduced": "TaMn2Ge",
"formula_anonymous": "ABC2",
"energy": -35.63111166,
"energy_per_atom": -8.907777915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.63111166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9671909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.309000Z",
"spacegroup": 225
},
{
"id": "mp-30613",
"created_at": "2022-09-04T14:42:04.828232Z",
"structure_string": "Er2 Sn4\n1.0\n2.201514 -8.135973 0.000000\n2.201514 8.135973 0.000000\n0.000000 0.000000 4.354744\nEr Sn\n2 4\ndirect\n0.098631 0.901369 0.250000 Er\n0.901369 0.098631 0.750000 Er\n0.749954 0.250046 0.250000 Sn\n0.250046 0.749954 0.750000 Sn\n0.564122 0.435878 0.750000 Sn\n0.435878 0.564122 0.250000 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Er",
"Sn"
],
"chemical_system": "Er-Sn",
"density": 8.615216304819274,
"density_atomic": 0.03846162905665829,
"volume": 155.9996325470595,
"volume_molar": 15.657529095111162,
"formula_full": "Er2 Sn4",
"formula_reduced": "ErSn2",
"formula_anonymous": "AB2",
"energy": -28.53194087,
"energy_per_atom": -4.755323478333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.53194087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.075000Z",
"spacegroup": 63
},
{
"id": "mp-1218372",
"created_at": "2022-09-04T14:42:04.843634Z",
"structure_string": "Sr2 Zn1 As2\n1.0\n2.190140 -3.793434 0.000000\n2.190140 3.793434 0.000000\n0.000000 0.000000 8.565526\nSr Zn As\n2 1 2\ndirect\n0.000000 0.000000 0.705534 Sr\n0.000000 0.000000 0.294466 Sr\n0.666667 0.333333 0.000000 Zn\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"As"
],
"chemical_system": "As-Sr-Zn",
"density": 4.555887779381711,
"density_atomic": 0.03513027597437523,
"volume": 142.32737606863967,
"volume_molar": 17.14230985373607,
"formula_full": "Sr2 Zn1 As2",
"formula_reduced": "Sr2ZnAs2",
"formula_anonymous": "AB2C2",
"energy": -18.1066927,
"energy_per_atom": -3.62133854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.1066927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.729000Z",
"spacegroup": 187
},
{
"id": "mp-695087",
"created_at": "2022-09-04T14:42:04.862034Z",
"structure_string": "K3 Nb4 Mo4 P12 O48\n1.0\n9.060521 0.000000 0.000000\n-0.159539 10.394482 0.000000\n-0.072901 -0.070646 12.150685\nK Nb Mo P O\n3 4 4 12 48\ndirect\n0.133973 0.161537 0.246664 K\n0.829196 0.838553 0.745194 K\n0.804869 0.666376 0.247342 K\n0.215371 0.010092 0.902335 Nb\n0.224498 0.991051 0.555978 Nb\n0.219851 0.516833 0.438480 Nb\n0.769862 0.502226 0.903686 Nb\n0.244110 0.504780 0.104339 Mo\n0.774060 0.479006 0.582863 Mo\n0.773107 0.015738 0.401030 Mo\n0.757984 0.996944 0.089661 Mo\n0.002319 0.260875 0.009655 P\n0.022828 0.246620 0.502697 P\n0.545080 0.653091 0.990523 P\n0.537485 0.856302 0.985638 P\n0.555225 0.664966 0.456069 P\n0.546255 0.869954 0.512086 P\n0.440122 0.356464 0.590914 P\n0.472660 0.127055 0.407118 P\n0.450368 0.354091 0.003681 P\n0.439134 0.150392 0.001730 P\n0.996754 0.746282 0.007873 P\n0.977311 0.749803 0.493440 P\n0.092578 0.854630 0.950722 O\n0.072165 0.843758 0.568457 O\n0.089980 0.643935 0.067455 O\n0.069862 0.662795 0.413818 O\n0.091564 0.177567 0.926713 O\n0.125851 0.161843 0.577172 O\n0.115233 0.339083 0.425385 O\n0.102260 0.344466 0.088699 O\n0.229007 0.968518 0.737060 O\n0.229723 0.514036 0.249592 O\n0.301387 0.085440 0.056972 O\n0.210446 0.967564 0.406826 O\n0.192238 0.530933 0.586654 O\n0.317683 0.422043 0.949711 O\n0.192094 0.925257 0.305177 O\n0.167970 0.543960 0.691125 O\n0.384498 0.877375 0.933455 O\n0.403013 0.872770 0.580179 O\n0.395061 0.634217 0.050193 O\n0.386600 0.648357 0.426095 O\n0.406992 0.116348 0.876730 O\n0.411325 0.116134 0.528434 O\n0.407354 0.397344 0.468795 O\n0.433771 0.391017 0.127814 O\n0.535871 0.941712 0.395212 O\n0.572303 0.604728 0.870445 O\n0.591664 0.599481 0.568628 O\n0.561554 0.882325 0.110433 O\n0.606412 0.340792 0.608404 O\n0.640267 0.168142 0.420661 O\n0.602890 0.372718 0.949528 O\n0.586914 0.129841 0.055848 O\n0.819860 0.419307 0.331774 O\n0.081611 0.013736 0.772802 O\n0.678158 0.597470 0.054277 O\n0.760248 0.479933 0.414184 O\n0.684211 0.929856 0.566915 O\n0.669655 0.919942 0.925646 O\n0.789707 0.487987 0.757484 O\n0.819928 0.023737 0.252002 O\n0.908412 0.665905 0.917005 O\n0.877427 0.831918 0.418601 O\n0.892796 0.662111 0.573653 O\n0.897255 0.818914 0.087463 O\n0.927886 0.327659 0.578467 O\n0.946811 0.149142 0.425078 O\n0.909133 0.365338 0.947220 O\n0.907529 0.168057 0.076042 O\n",
"nsites": 71,
"nelements": 5,
"elements": [
"K",
"Nb",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-Nb-O-P",
"density": 2.920068060438889,
"density_atomic": 0.062044253519995526,
"volume": 1144.344495612607,
"volume_molar": 9.706202296493412,
"formula_full": "K3 Nb4 Mo4 P12 O48",
"formula_reduced": "K3Nb4Mo4(PO4)12",
"formula_anonymous": "A3B4C4D12E48",
"energy": -522.5049467900001,
"energy_per_atom": -7.359224602676058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -501.96894679,
"band_gap": 0.6223000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9953066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.728000Z",
"spacegroup": 1
},
{
"id": "mp-721943",
"created_at": "2022-09-04T14:42:04.868969Z",
"structure_string": "Cu4 Si4 H48 O24 F24\n1.0\n6.231121 -9.137633 0.000000\n6.231121 9.137633 0.000000\n-7.168768 0.000000 8.422112\nCu Si H O F\n4 4 48 24 24\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.134157 0.309035 0.207764 H\n0.309035 0.207764 0.134157 H\n0.207764 0.134157 0.309035 H\n0.865843 0.690965 0.792236 H\n0.690965 0.792236 0.865843 H\n0.792236 0.865843 0.690965 H\n0.995064 0.248532 0.041030 H\n0.248532 0.041030 0.995064 H\n0.041030 0.995064 0.248532 H\n0.004936 0.751468 0.958970 H\n0.751468 0.958970 0.004936 H\n0.958970 0.004936 0.751468 H\n0.115930 0.772213 0.728086 H\n0.772213 0.728086 0.115930 H\n0.728086 0.115930 0.772213 H\n0.884070 0.227787 0.271914 H\n0.227787 0.271914 0.884070 H\n0.271914 0.884070 0.227787 H\n0.017194 0.756473 0.569488 H\n0.756473 0.569488 0.017194 H\n0.569488 0.017194 0.756473 H\n0.982806 0.243527 0.430512 H\n0.243527 0.430512 0.982806 H\n0.430512 0.982806 0.243527 H\n0.047613 0.493190 0.744276 H\n0.493190 0.744276 0.047613 H\n0.744276 0.047613 0.493190 H\n0.952387 0.506810 0.255724 H\n0.506810 0.255724 0.952387 H\n0.255724 0.952387 0.506810 H\n0.182632 0.489553 0.722853 H\n0.489553 0.722853 0.182632 H\n0.722853 0.182632 0.489553 H\n0.817368 0.510447 0.277147 H\n0.510447 0.277147 0.817368 H\n0.277147 0.817368 0.510447 H\n0.326115 0.720529 0.665162 H\n0.720529 0.665162 0.326115 H\n0.665162 0.326115 0.720529 H\n0.673885 0.279471 0.334838 H\n0.279471 0.334838 0.673885 H\n0.334838 0.673885 0.279471 H\n0.279267 0.600702 0.497883 H\n0.600702 0.497883 0.279267 H\n0.497883 0.279267 0.600702 H\n0.720733 0.399298 0.502117 H\n0.399298 0.502117 0.720733 H\n0.502117 0.720733 0.399298 H\n0.028815 0.215988 0.111990 O\n0.215988 0.111990 0.028815 O\n0.111990 0.028815 0.215988 O\n0.971185 0.784012 0.888010 O\n0.784012 0.888010 0.971185 O\n0.888010 0.971185 0.784012 O\n0.017616 0.697672 0.619449 O\n0.697672 0.619449 0.017616 O\n0.619449 0.017616 0.697672 O\n0.982384 0.302328 0.380551 O\n0.302328 0.380551 0.982384 O\n0.380551 0.982384 0.302328 O\n0.113719 0.528780 0.708384 O\n0.528780 0.708384 0.113719 O\n0.708384 0.113719 0.528780 O\n0.886281 0.471220 0.291616 O\n0.471220 0.291616 0.886281 O\n0.291616 0.886281 0.471220 O\n0.256138 0.672964 0.551588 O\n0.672964 0.551588 0.256138 O\n0.551588 0.256138 0.672964 O\n0.743862 0.327036 0.448412 O\n0.327036 0.448412 0.743862 O\n0.448412 0.743862 0.327036 O\n0.327893 0.481074 0.392149 F\n0.481074 0.392149 0.327893 F\n0.392149 0.327893 0.481074 F\n0.672107 0.518926 0.607851 F\n0.518926 0.607851 0.672107 F\n0.607851 0.672107 0.518926 F\n0.079304 0.699276 0.081533 F\n0.699276 0.081533 0.079304 F\n0.081533 0.079304 0.699276 F\n0.920696 0.300724 0.918467 F\n0.300724 0.918467 0.920696 F\n0.918467 0.920696 0.300724 F\n0.101164 0.542680 0.185508 F\n0.542680 0.185508 0.101164 F\n0.185508 0.101164 0.542680 F\n0.898836 0.457320 0.814492 F\n0.457320 0.814492 0.898836 F\n0.814492 0.898836 0.457320 F\n0.157860 0.525046 0.989933 F\n0.525046 0.989933 0.157860 F\n0.989933 0.157860 0.525046 F\n0.842140 0.474954 0.010067 F\n0.474954 0.010067 0.842140 F\n0.010067 0.842140 0.474954 F\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cu",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Cu-F-H-O-Si",
"density": 2.1726588052638336,
"density_atomic": 0.10843823374333304,
"volume": 959.0713202334327,
"volume_molar": 5.553521624350738,
"formula_full": "Cu4 Si4 H48 O24 F24",
"formula_reduced": "CuSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -550.36986726,
"energy_per_atom": -5.292017954423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.79386726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.177227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.839000Z",
"spacegroup": 148
},
{
"id": "mp-674017",
"created_at": "2022-09-04T14:42:04.873134Z",
"structure_string": "Nb17 Ir3 Se40\n1.0\n1.766561 19.977454 0.000000\n-1.766561 19.977454 0.000000\n0.000000 17.625197 20.347218\nNb Ir Se\n17 3 40\ndirect\n0.911028 0.911028 0.092043 Nb\n0.500000 0.500000 0.000000 Nb\n0.088972 0.088972 0.907957 Nb\n0.704753 0.704753 0.544578 Nb\n0.295247 0.295247 0.455422 Nb\n0.289326 0.289326 0.710511 Nb\n0.892279 0.892279 0.358567 Nb\n0.912952 0.912952 0.586849 Nb\n0.507672 0.507672 0.241507 Nb\n0.100189 0.100189 0.150286 Nb\n0.087048 0.087048 0.413151 Nb\n0.692422 0.692422 0.057783 Nb\n0.710674 0.710674 0.289489 Nb\n0.307578 0.307578 0.942217 Nb\n0.899811 0.899811 0.849714 Nb\n0.492328 0.492328 0.758493 Nb\n0.107721 0.107721 0.641433 Nb\n0.708850 0.708850 0.793964 Ir\n0.500000 0.500000 0.500000 Ir\n0.291150 0.291150 0.206036 Ir\n0.168497 0.168497 0.517180 Se\n0.831130 0.831130 0.217116 Se\n0.767413 0.767413 0.418073 Se\n0.435477 0.435477 0.132407 Se\n0.364166 0.364166 0.322996 Se\n0.033451 0.033451 0.031677 Se\n0.966549 0.966549 0.968323 Se\n0.965390 0.965390 0.227608 Se\n0.636278 0.636278 0.915172 Se\n0.564523 0.564523 0.867593 Se\n0.635834 0.635834 0.677004 Se\n0.568415 0.568415 0.117126 Se\n0.232618 0.232618 0.832826 Se\n0.168870 0.168870 0.782884 Se\n0.232587 0.232587 0.581927 Se\n0.165239 0.165239 0.020327 Se\n0.836337 0.836337 0.717526 Se\n0.831503 0.831503 0.482820 Se\n0.764860 0.764860 0.669924 Se\n0.765538 0.765538 0.927490 Se\n0.434176 0.434176 0.373295 Se\n0.437319 0.437319 0.627721 Se\n0.367862 0.367862 0.816872 Se\n0.367920 0.367920 0.578229 Se\n0.027161 0.027161 0.535623 Se\n0.034296 0.034296 0.279683 Se\n0.972839 0.972839 0.464377 Se\n0.965704 0.965704 0.720317 Se\n0.632080 0.632080 0.421771 Se\n0.632138 0.632138 0.183128 Se\n0.562681 0.562681 0.372279 Se\n0.565824 0.565824 0.626705 Se\n0.234462 0.234462 0.072510 Se\n0.235140 0.235140 0.330076 Se\n0.163663 0.163663 0.282474 Se\n0.834761 0.834761 0.979673 Se\n0.767382 0.767382 0.167174 Se\n0.431585 0.431585 0.882874 Se\n0.363722 0.363722 0.084828 Se\n0.034610 0.034610 0.772392 Se\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Nb",
"Ir",
"Se"
],
"chemical_system": "Ir-Nb-Se",
"density": 6.144752351455509,
"density_atomic": 0.041777980116827214,
"volume": 1436.1632571085784,
"volume_molar": 14.414628814413216,
"formula_full": "Nb17 Ir3 Se40",
"formula_reduced": "Nb17Ir3Se40",
"formula_anonymous": "A3B17C40",
"energy": -396.84540993,
"energy_per_atom": -6.6140901655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.96540993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0197887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.863000Z",
"spacegroup": 12
},
{
"id": "mp-3727",
"created_at": "2022-09-04T14:42:04.864593Z",
"structure_string": "Nd6 Nb2 O14\n1.0\n3.782409 -5.508205 0.000000\n3.782409 5.508205 0.000000\n0.000000 0.000000 7.746111\nNd Nb O\n6 2 14\ndirect\n0.931186 0.478947 0.750000 Nd\n0.068814 0.521053 0.250000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.521053 0.068814 0.250000 Nd\n0.478947 0.931186 0.750000 Nd\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.571262 0.571262 0.750000 O\n0.428738 0.428738 0.250000 O\n0.846201 0.108797 0.750000 O\n0.153799 0.891203 0.250000 O\n0.108797 0.846201 0.750000 O\n0.891203 0.153799 0.250000 O\n0.438307 0.184306 0.965179 O\n0.561693 0.815694 0.465179 O\n0.184306 0.438307 0.965179 O\n0.815694 0.561693 0.465179 O\n0.438307 0.184306 0.534821 O\n0.561693 0.815694 0.034821 O\n0.815694 0.561693 0.034821 O\n0.184306 0.438307 0.534821 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 6.560762258160826,
"density_atomic": 0.0681601261846882,
"volume": 322.7693555083556,
"volume_molar": 8.835284054026358,
"formula_full": "Nd6 Nb2 O14",
"formula_reduced": "Nd3NbO7",
"formula_anonymous": "AB3C7",
"energy": -197.94716301,
"energy_per_atom": -8.997598318636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.32916301,
"band_gap": 2.6460000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.141000Z",
"spacegroup": 63
}
]
}