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=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=9",
"results": [
{
"id": "mp-530331",
"created_at": "2022-09-04T14:47:25.702097Z",
"structure_string": "Al36 Sn6 Te60\n1.0\n14.709771 -0.000000 0.000000\n-7.354885 12.739035 0.000000\n0.000000 0.000000 18.187054\nAl Sn Te\n36 6 60\ndirect\n0.990600 0.917683 0.919397 Al\n0.072919 0.082317 0.747270 Al\n0.009400 0.927081 0.413937 Al\n0.082317 0.072919 0.252730 Al\n0.141415 0.922588 0.596673 Al\n0.257953 0.810792 0.074113 Al\n0.116841 0.523370 0.933252 Al\n0.255992 0.677971 0.250262 Al\n0.254862 0.658948 0.748137 Al\n0.406529 0.883159 0.599919 Al\n0.189208 0.447161 0.407446 Al\n0.077412 0.218827 0.930006 Al\n0.404086 0.745138 0.414803 Al\n0.322029 0.578021 0.583596 Al\n0.341052 0.595914 0.081470 Al\n0.421979 0.744008 0.916929 Al\n0.218827 0.077412 0.069994 Al\n0.476630 0.593471 0.266585 Al\n0.552839 0.742047 0.740780 Al\n0.447161 0.189208 0.592554 Al\n0.781173 0.858585 0.263339 Al\n0.593471 0.476630 0.733415 Al\n0.578021 0.322029 0.416404 Al\n0.595914 0.341052 0.918530 Al\n0.523370 0.116841 0.066748 Al\n0.742047 0.552839 0.259220 Al\n0.858585 0.781173 0.736661 Al\n0.658948 0.254862 0.251863 Al\n0.744008 0.421979 0.083071 Al\n0.745138 0.404086 0.585197 Al\n0.677971 0.255992 0.749738 Al\n0.883159 0.406529 0.400081 Al\n0.810792 0.257953 0.925887 Al\n0.922588 0.141415 0.403327 Al\n0.927081 0.009400 0.586063 Al\n0.917683 0.990600 0.080603 Al\n0.087875 0.741268 0.842773 Sn\n0.258732 0.346607 0.176106 Sn\n0.653393 0.912125 0.509440 Sn\n0.346607 0.258732 0.823894 Sn\n0.912125 0.653393 0.490560 Sn\n0.741268 0.087875 0.157227 Sn\n0.156610 0.000000 0.833333 Te\n0.033968 0.898871 0.061053 Te\n0.249264 0.249264 -0.000000 Te\n0.000000 0.750736 0.666667 Te\n0.146005 0.872314 0.457875 Te\n0.086314 0.664183 0.003929 Te\n0.063316 0.523397 0.794114 Te\n0.214220 0.822654 0.210758 Te\n0.331301 0.999336 0.005680 Te\n0.000664 0.331965 0.339013 Te\n0.196929 0.632159 0.392834 Te\n0.231914 0.697614 0.606332 Te\n0.172667 0.511826 0.164134 Te\n1.000000 0.156610 0.166667 Te\n0.339159 0.827333 0.830801 Te\n0.177346 0.391565 0.544092 Te\n0.460081 0.936684 0.460781 Te\n0.127686 0.273691 0.791208 Te\n0.435230 0.803071 0.059501 Te\n0.101129 0.135098 0.394385 Te\n0.302386 0.534300 0.939665 Te\n0.465700 0.768086 0.272998 Te\n0.135098 0.101129 0.605614 Te\n0.367841 0.564770 0.726168 Te\n0.577869 0.913686 0.670596 Te\n0.335817 0.422131 0.337262 Te\n0.488174 0.660841 0.497468 Te\n0.476603 0.539919 0.127447 Te\n0.273691 0.127686 0.208792 Te\n0.608435 0.785780 0.877425 Te\n0.422131 0.335817 0.662738 Te\n0.726309 0.853995 0.124541 Te\n0.539919 0.476603 0.872553 Te\n0.391565 0.177346 0.455908 Te\n0.331965 0.000664 0.660987 Te\n0.668035 0.668699 0.672347 Te\n0.668699 0.668035 0.327653 Te\n0.564770 0.367841 0.273832 Te\n0.864902 0.966032 0.727719 Te\n0.534300 0.302386 0.060336 Te\n0.660841 0.488174 0.502532 Te\n0.511826 0.172667 0.835866 Te\n0.785780 0.608435 0.122575 Te\n0.523397 0.063316 0.205886 Te\n0.853995 0.726309 0.875459 Te\n0.632159 0.196929 0.607166 Te\n0.966032 0.864902 0.272280 Te\n0.768086 0.465700 0.727002 Te\n0.697614 0.231914 0.393668 Te\n0.803071 0.435230 0.940499 Te\n0.664183 0.086314 0.996071 Te\n0.913686 0.577869 0.329404 Te\n0.827333 0.339159 0.169199 Te\n0.936684 0.460081 0.539219 Te\n0.822654 0.214220 0.789242 Te\n0.750736 1.000000 0.333333 Te\n0.872314 0.146005 0.542125 Te\n0.999336 0.331301 0.994320 Te\n0.898871 0.033968 0.938948 Te\n0.843390 0.843390 0.500000 Te\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Al",
"Sn",
"Te"
],
"chemical_system": "Al-Sn-Te",
"density": 4.550638750992873,
"density_atomic": 0.029929218228558065,
"volume": 3408.0409057485153,
"volume_molar": 20.121276519858288,
"formula_full": "Al36 Sn6 Te60",
"formula_reduced": "Al6SnTe10",
"formula_anonymous": "AB6C10",
"energy": -418.34869156,
"energy_per_atom": -4.101457760392157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.02869156,
"band_gap": 1.4355999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.238000Z",
"spacegroup": 152
},
{
"id": "mp-624187",
"created_at": "2022-09-04T14:47:25.717652Z",
"structure_string": "Y20 Bi12\n1.0\n8.283596 0.000000 0.000000\n0.000000 9.521442 0.000000\n0.000000 0.000000 12.123732\nY Bi\n20 12\ndirect\n0.026634 0.750000 0.989126 Y\n0.526634 0.750000 0.510874 Y\n0.973366 0.250000 0.010874 Y\n0.473366 0.250000 0.489126 Y\n0.186075 0.750000 0.718988 Y\n0.686075 0.750000 0.781012 Y\n0.813925 0.250000 0.281012 Y\n0.313925 0.250000 0.218988 Y\n0.306280 0.437181 0.939784 Y\n0.806280 0.062819 0.560216 Y\n0.693720 0.937181 0.060216 Y\n0.193720 0.562819 0.439784 Y\n0.693720 0.562819 0.060216 Y\n0.193720 0.937181 0.439784 Y\n0.306280 0.062819 0.939784 Y\n0.806280 0.437181 0.560216 Y\n0.353920 0.750000 0.215027 Y\n0.853920 0.750000 0.284973 Y\n0.646080 0.250000 0.784973 Y\n0.146080 0.250000 0.715027 Y\n0.433785 0.003629 0.673975 Bi\n0.933785 0.496371 0.826025 Bi\n0.566215 0.503629 0.326025 Bi\n0.066215 0.996371 0.173975 Bi\n0.566215 0.996371 0.326025 Bi\n0.066215 0.503629 0.173975 Bi\n0.433785 0.496371 0.673975 Bi\n0.933785 0.003629 0.826025 Bi\n0.410228 0.750000 0.958098 Bi\n0.910228 0.750000 0.541902 Bi\n0.589772 0.250000 0.041902 Bi\n0.089772 0.250000 0.458098 Bi\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Y",
"Bi"
],
"chemical_system": "Bi-Y",
"density": 7.44271387493663,
"density_atomic": 0.03346509134751229,
"volume": 956.2203093277616,
"volume_molar": 17.99529156357038,
"formula_full": "Y20 Bi12",
"formula_reduced": "Y5Bi3",
"formula_anonymous": "A3B5",
"energy": -199.26346783,
"energy_per_atom": -6.2269833696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.26346783,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0137153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.253000Z",
"spacegroup": 62
},
{
"id": "mp-1095847",
"created_at": "2022-09-04T14:47:25.779520Z",
"structure_string": "Be1 Co2 P1\n1.0\n-4.214202 4.286336 5.966350\n4.214202 -4.286336 5.966350\n4.214202 4.286336 -5.966350\nBe Co P\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.740531 0.000000 0.740531 Co\n0.259469 0.000000 0.259469 Co\n0.500000 0.000000 0.500000 P\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Co",
"P"
],
"chemical_system": "Be-Co-P",
"density": 0.6080367467850146,
"density_atomic": 0.00927875511212203,
"volume": 431.0923126718029,
"volume_molar": 64.90246468658822,
"formula_full": "Be1 Co2 P1",
"formula_reduced": "BeCo2P",
"formula_anonymous": "ABC2",
"energy": -14.09931895,
"energy_per_atom": -3.5248297375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.09931895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9914977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.337000Z",
"spacegroup": 71
},
{
"id": "mp-553947",
"created_at": "2022-09-04T14:47:25.785756Z",
"structure_string": "Sr8 Ni4 Se8 Cl8 O24\n1.0\n5.416781 0.004986 -0.264293\n0.011724 13.037212 -0.006260\n-0.056066 -0.006012 12.431769\nSr Ni Se Cl O\n8 4 8 8 24\ndirect\n0.484549 0.398767 0.265649 Sr\n0.484547 0.898866 0.265656 Sr\n0.515415 0.101187 0.734367 Sr\n0.515504 0.601208 0.734349 Sr\n0.014862 0.148808 0.234354 Sr\n0.014967 0.648791 0.234344 Sr\n0.985075 0.351138 0.765674 Sr\n0.985085 0.851225 0.765647 Sr\n0.499986 0.749973 0.999989 Ni\n0.999987 0.499998 0.499985 Ni\n0.500020 0.250012 0.000046 Ni\n0.999794 0.999835 0.499983 Ni\n0.504355 0.130175 0.426383 Se\n0.504391 0.630214 0.426448 Se\n0.005195 0.119651 0.926678 Se\n0.005240 0.619629 0.926668 Se\n0.994806 0.380377 0.073328 Se\n0.994822 0.880375 0.073316 Se\n0.495560 0.369798 0.573576 Se\n0.495726 0.869890 0.573665 Se\n0.449372 0.410533 0.896597 Cl\n0.449351 0.910534 0.896532 Cl\n0.550647 0.089454 0.103377 Cl\n0.550630 0.589438 0.103463 Cl\n0.050852 0.160740 0.603263 Cl\n0.050829 0.660769 0.603351 Cl\n0.949131 0.339249 0.396673 Cl\n0.949205 0.839275 0.396746 Cl\n0.256794 0.185704 0.879008 O\n0.256802 0.685712 0.879025 O\n0.743307 0.314269 0.120978 O\n0.743256 0.814276 0.120976 O\n0.756347 0.063675 0.378828 O\n0.756465 0.563773 0.378885 O\n0.243496 0.436249 0.621101 O\n0.243526 0.936276 0.621103 O\n0.279874 0.036295 0.394726 O\n0.279976 0.536322 0.394727 O\n0.778897 0.212836 0.894948 O\n0.778875 0.712810 0.894932 O\n0.221077 0.287183 0.105049 O\n0.221066 0.787152 0.105023 O\n0.720031 0.463687 0.605279 O\n0.720239 0.963818 0.605252 O\n0.936335 0.035594 0.824465 O\n0.936343 0.535585 0.824456 O\n0.566403 0.285626 0.675592 O\n0.566464 0.785739 0.675702 O\n0.433571 0.214312 0.324321 O\n0.433611 0.714382 0.324420 O\n0.063676 0.464417 0.175552 O\n0.063665 0.964400 0.175546 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Sr",
"Ni",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Ni-O-Se-Sr",
"density": 4.2283236400336754,
"density_atomic": 0.059243462335949695,
"volume": 877.7339802512813,
"volume_molar": 10.1650722671313,
"formula_full": "Sr8 Ni4 Se8 Cl8 O24",
"formula_reduced": "Sr2NiSe2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -305.68719736,
"energy_per_atom": -5.87859994923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.12319736,
"band_gap": 3.3870000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.011000Z",
"spacegroup": 14
},
{
"id": "mp-19862",
"created_at": "2022-09-04T14:47:25.829779Z",
"structure_string": "Eu1 Si2\n1.0\n2.057937 -3.564451 0.000000\n2.057937 3.564451 0.000000\n0.000000 0.000000 4.227193\nEu Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Eu",
"Si"
],
"chemical_system": "Eu-Si",
"density": 5.5729791466311545,
"density_atomic": 0.04837427374322754,
"volume": 62.01643493242116,
"volume_molar": 12.449056686547378,
"formula_full": "Eu1 Si2",
"formula_reduced": "EuSi2",
"formula_anonymous": "AB2",
"energy": -22.48795704,
"energy_per_atom": -7.49598568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.62995704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9662623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.881000Z",
"spacegroup": 191
},
{
"id": "mp-1220564",
"created_at": "2022-09-04T14:47:25.830725Z",
"structure_string": "Nd2 Co19 Si3\n1.0\n4.884777 5.750562 0.000000\n-4.884777 5.750562 0.000000\n0.000000 3.386064 5.284479\nNd Co Si\n2 19 3\ndirect\n0.748074 0.748074 0.126677 Nd\n0.251926 0.251926 0.873323 Nd\n0.252384 0.252384 0.374403 Co\n0.747616 0.747616 0.625597 Co\n0.919808 0.168600 0.769431 Co\n0.168600 0.919808 0.769431 Co\n0.419442 0.832567 0.937342 Co\n0.832567 0.419442 0.937342 Co\n0.329460 0.581506 0.357881 Co\n0.581506 0.329460 0.357881 Co\n0.669805 0.078962 0.689474 Co\n0.078962 0.669805 0.689474 Co\n0.080192 0.831400 0.230569 Co\n0.831400 0.080192 0.230569 Co\n0.580558 0.167433 0.062658 Co\n0.167433 0.580558 0.062658 Co\n0.670540 0.418494 0.642119 Co\n0.418494 0.670540 0.642119 Co\n0.330195 0.921038 0.310526 Co\n0.921038 0.330195 0.310526 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Si"
],
"chemical_system": "Co-Nd-Si",
"density": 8.347719624609063,
"density_atomic": 0.08083957793495831,
"volume": 296.8842813517638,
"volume_molar": 7.449495548882353,
"formula_full": "Nd2 Co19 Si3",
"formula_reduced": "Nd2Co19Si3",
"formula_anonymous": "A2B3C19",
"energy": -165.85951672000002,
"energy_per_atom": -6.910813196666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.07251672,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.2223073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.313000Z",
"spacegroup": 12
},
{
"id": "mp-29066",
"created_at": "2022-09-04T14:47:25.676357Z",
"structure_string": "Al24 Fe16 Si24\n1.0\n8.357585 0.000000 0.000000\n0.000000 7.136225 0.000000\n0.000000 6.168558 14.366804\nAl Fe Si\n24 16 24\ndirect\n0.877848 0.925474 0.277058 Al\n0.377848 0.074526 0.222942 Al\n0.122152 0.074526 0.722942 Al\n0.622152 0.925474 0.777058 Al\n0.376755 0.624027 0.324763 Al\n0.876755 0.375973 0.175237 Al\n0.623245 0.375973 0.675237 Al\n0.123245 0.624027 0.824763 Al\n0.886449 0.102863 0.943941 Al\n0.386449 0.897137 0.556059 Al\n0.113551 0.897137 0.056059 Al\n0.613551 0.102863 0.443941 Al\n0.362835 0.100794 0.949772 Al\n0.862835 0.899206 0.550228 Al\n0.637165 0.899206 0.050228 Al\n0.137165 0.100794 0.449772 Al\n0.794937 0.489710 0.822201 Al\n0.294937 0.510290 0.677799 Al\n0.205063 0.510290 0.177799 Al\n0.705063 0.489710 0.322201 Al\n0.452852 0.492381 0.831209 Al\n0.952852 0.507619 0.668791 Al\n0.547148 0.507619 0.168791 Al\n0.047148 0.492381 0.331209 Al\n0.876585 0.704322 0.030188 Fe\n0.376585 0.295678 0.469812 Fe\n0.123415 0.295678 0.969812 Fe\n0.623415 0.704322 0.530188 Fe\n0.373469 0.702203 0.034643 Fe\n0.873469 0.297797 0.465357 Fe\n0.626531 0.297797 0.965357 Fe\n0.126531 0.702203 0.534643 Fe\n0.863136 0.174876 0.771139 Fe\n0.363136 0.825124 0.728861 Fe\n0.136864 0.825124 0.228861 Fe\n0.636864 0.174876 0.271139 Fe\n0.382849 0.171700 0.772861 Fe\n0.882849 0.828300 0.727139 Fe\n0.617151 0.828300 0.227139 Fe\n0.117151 0.171700 0.272861 Fe\n0.878857 0.639085 0.466411 Si\n0.378857 0.360915 0.033589 Si\n0.121143 0.360915 0.533589 Si\n0.621143 0.639085 0.966411 Si\n0.372386 0.611039 0.489219 Si\n0.872386 0.388961 0.010781 Si\n0.627614 0.388961 0.510781 Si\n0.127614 0.611039 0.989219 Si\n0.889020 0.831318 0.873232 Si\n0.389020 0.168682 0.626768 Si\n0.110980 0.168682 0.126768 Si\n0.610980 0.831318 0.373232 Si\n0.354369 0.830474 0.875782 Si\n0.854369 0.169526 0.624218 Si\n0.645631 0.169526 0.124218 Si\n0.145631 0.830474 0.375782 Si\n0.878215 0.183566 0.348449 Si\n0.378215 0.816434 0.151551 Si\n0.121785 0.816434 0.651551 Si\n0.621785 0.183566 0.848449 Si\n0.375251 0.262809 0.327604 Si\n0.875251 0.737191 0.172396 Si\n0.624749 0.737191 0.672396 Si\n0.124749 0.262809 0.827604 Si\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 4.292779705137738,
"density_atomic": 0.07469137771431394,
"volume": 856.859278252876,
"volume_molar": 8.062698726798168,
"formula_full": "Al24 Fe16 Si24",
"formula_reduced": "Al3Fe2Si3",
"formula_anonymous": "A2B3C3",
"energy": -376.18736802,
"energy_per_atom": -5.8779276253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.89136802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2210066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.506000Z",
"spacegroup": 14
},
{
"id": "mp-24624",
"created_at": "2022-09-04T14:47:25.677764Z",
"structure_string": "Rb4 Co2 H16 C4 O20\n1.0\n6.483626 0.000000 0.000000\n0.000000 7.179164 0.000000\n0.000000 5.305970 11.251613\nRb Co H C O\n4 2 16 4 20\ndirect\n0.654041 0.246338 0.676740 Rb\n0.154041 0.753662 0.823260 Rb\n0.345959 0.753662 0.323260 Rb\n0.845959 0.246338 0.176740 Rb\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.661917 0.800345 0.870065 H\n0.161917 0.199655 0.629935 H\n0.338083 0.199655 0.129935 H\n0.838083 0.800345 0.370065 H\n0.798373 0.800714 0.982995 H\n0.298373 0.199286 0.517005 H\n0.201627 0.199286 0.017005 H\n0.701627 0.800714 0.482995 H\n0.824758 0.289522 0.915850 H\n0.880336 0.424737 0.381377 H\n0.175242 0.710478 0.084150 H\n0.675242 0.289522 0.415850 H\n0.619664 0.424737 0.881377 H\n0.119664 0.575263 0.618623 H\n0.380336 0.575263 0.118623 H\n0.324758 0.710478 0.584150 H\n0.658172 0.751088 0.679846 C\n0.158172 0.248912 0.820154 C\n0.841828 0.751088 0.179846 C\n0.341828 0.248912 0.320154 C\n0.826046 0.285974 0.435703 O\n0.326046 0.714026 0.064297 O\n0.173954 0.714026 0.564297 O\n0.673954 0.285974 0.935703 O\n0.788670 0.887897 0.410360 O\n0.288670 0.112103 0.089640 O\n0.689865 0.881174 0.150673 O\n0.189865 0.118826 0.349327 O\n0.310135 0.118826 0.849327 O\n0.810135 0.881174 0.650673 O\n0.918099 0.681225 0.286660 O\n0.418099 0.318775 0.213340 O\n0.081901 0.318775 0.713340 O\n0.211330 0.112103 0.589640 O\n0.919323 0.690158 0.103171 O\n0.419323 0.309842 0.396829 O\n0.080677 0.309842 0.896829 O\n0.580677 0.690158 0.603171 O\n0.711330 0.887897 0.910360 O\n0.581901 0.681225 0.786660 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Rb",
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O-Rb",
"density": 2.6756611741847447,
"density_atomic": 0.08783168528812704,
"volume": 523.7289919816467,
"volume_molar": 6.856455890883452,
"formula_full": "Rb4 Co2 H16 C4 O20",
"formula_reduced": "Rb2CoH8(CO5)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -280.12524792,
"energy_per_atom": -6.089679302608696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.10924792,
"band_gap": 3.6014,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.649000Z",
"spacegroup": 14
},
{
"id": "mp-1211512",
"created_at": "2022-09-04T14:47:25.679868Z",
"structure_string": "K4 Y2 Sb2 O14\n1.0\n-4.055902 4.214496 5.691369\n4.055902 -4.214496 5.691369\n4.055902 4.214496 -5.691369\nK Y Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.379160 0.083928 0.295233 O\n0.711305 0.416072 0.295233 O\n0.679516 0.287481 0.744040 O\n0.956559 0.212519 0.392036 O\n0.956559 0.564523 0.744040 O\n0.679516 0.935477 0.392036 O\n0.320484 0.064523 0.607964 O\n0.043441 0.435477 0.255960 O\n0.043441 0.787481 0.607964 O\n0.320484 0.712519 0.255960 O\n0.886276 0.750000 0.136276 O\n0.620840 0.916072 0.704767 O\n0.288695 0.583928 0.704767 O\n0.113724 0.250000 0.863724 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Y",
"Sb",
"O"
],
"chemical_system": "K-O-Sb-Y",
"density": 3.4210552263453775,
"density_atomic": 0.056534407713189586,
"volume": 389.14354797189037,
"volume_molar": 10.652169189693348,
"formula_full": "K4 Y2 Sb2 O14",
"formula_reduced": "K2YSbO7",
"formula_anonymous": "ABC2D7",
"energy": -135.69936572,
"energy_per_atom": -6.168152987272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.08136572,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.096000Z",
"spacegroup": 74
},
{
"id": "mp-1211581",
"created_at": "2022-09-04T14:47:25.679890Z",
"structure_string": "La8 Ta12 Se8 O32\n1.0\n7.724123 0.000000 0.000000\n0.000000 10.027647 0.000000\n0.000000 0.000000 12.089962\nLa Ta Se O\n8 12 8 32\ndirect\n0.000000 0.228139 0.348731 La\n0.000000 0.771861 0.651269 La\n0.500000 0.271861 0.848731 La\n0.500000 0.728139 0.151269 La\n0.000000 0.707765 0.156464 La\n0.000000 0.292235 0.843536 La\n0.500000 0.792235 0.656464 La\n0.500000 0.207765 0.343536 La\n0.250152 0.364038 0.082864 Ta\n0.749848 0.635962 0.917136 Ta\n0.250152 0.635962 0.917136 Ta\n0.249848 0.135962 0.582864 Ta\n0.749848 0.364038 0.082864 Ta\n0.750152 0.864038 0.417136 Ta\n0.249848 0.864038 0.417136 Ta\n0.750152 0.135962 0.582864 Ta\n0.215305 0.000000 0.000000 Ta\n0.784695 0.000000 0.000000 Ta\n0.284695 0.500000 0.500000 Ta\n0.715305 0.500000 0.500000 Ta\n0.000000 0.018027 0.161380 Se\n0.000000 0.981973 0.838620 Se\n0.500000 0.481973 0.661380 Se\n0.500000 0.518027 0.338620 Se\n0.000000 0.524000 0.363366 Se\n0.000000 0.476000 0.636634 Se\n0.500000 0.976000 0.863366 Se\n0.500000 0.024000 0.136634 Se\n0.000000 0.366611 0.052184 O\n0.000000 0.633389 0.947816 O\n0.500000 0.133389 0.552184 O\n0.500000 0.866611 0.447816 O\n0.247834 0.288218 0.222753 O\n0.752166 0.711782 0.777247 O\n0.247834 0.711782 0.777247 O\n0.252166 0.211782 0.722753 O\n0.752166 0.288218 0.222753 O\n0.747834 0.788218 0.277247 O\n0.252166 0.788218 0.277247 O\n0.747834 0.211782 0.722753 O\n0.000000 0.147791 0.551762 O\n0.000000 0.852209 0.448238 O\n0.500000 0.352209 0.051762 O\n0.500000 0.647791 0.948238 O\n0.263510 0.302746 0.476848 O\n0.736490 0.697254 0.523152 O\n0.263510 0.697254 0.523152 O\n0.236490 0.197254 0.976848 O\n0.736490 0.302746 0.476848 O\n0.763510 0.802746 0.023152 O\n0.236490 0.802746 0.023152 O\n0.763510 0.197254 0.976848 O\n0.244846 0.056367 0.398135 O\n0.755154 0.943633 0.601865 O\n0.244846 0.943633 0.601865 O\n0.255154 0.443633 0.898135 O\n0.755154 0.056367 0.398135 O\n0.744846 0.556367 0.101865 O\n0.255154 0.556367 0.101865 O\n0.744846 0.443633 0.898135 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"La",
"Ta",
"Se",
"O"
],
"chemical_system": "La-O-Se-Ta",
"density": 7.849007434265373,
"density_atomic": 0.06407344814499716,
"volume": 936.4253327559488,
"volume_molar": 9.398808608476937,
"formula_full": "La8 Ta12 Se8 O32",
"formula_reduced": "La2Ta3(SeO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -560.28492065,
"energy_per_atom": -9.338082010833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.52492065,
"band_gap": 0.8937999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.793000Z",
"spacegroup": 58
},
{
"id": "mp-1203444",
"created_at": "2022-09-04T14:47:25.681559Z",
"structure_string": "K24 Bi24 P32 S128\n1.0\n-0.000000 0.000000 13.756832\n21.091757 0.000000 -0.000000\n0.000000 21.091757 0.000000\nK Bi P S\n24 24 32 128\ndirect\n0.423032 0.742404 0.972450 K\n0.923032 0.757596 0.972450 K\n0.923032 0.742404 0.527550 K\n0.423032 0.757596 0.527550 K\n0.923032 0.972450 0.742404 K\n0.423032 0.527550 0.742404 K\n0.423032 0.972450 0.757596 K\n0.923032 0.527550 0.757596 K\n0.576968 0.257596 0.027550 K\n0.076968 0.242404 0.027550 K\n0.076968 0.257596 0.472450 K\n0.576968 0.242404 0.472450 K\n0.076968 0.027550 0.257596 K\n0.576968 0.472450 0.257596 K\n0.576968 0.027550 0.242404 K\n0.076968 0.472450 0.242404 K\n0.750000 0.250000 0.750000 K\n0.250000 0.250000 0.750000 K\n0.250000 0.750000 0.250000 K\n0.750000 0.750000 0.250000 K\n0.969433 0.750000 0.750000 K\n0.469433 0.750000 0.750000 K\n0.030567 0.250000 0.250000 K\n0.530567 0.250000 0.250000 K\n0.138758 0.601051 0.993972 Bi\n0.638758 0.898949 0.993972 Bi\n0.638758 0.601051 0.506028 Bi\n0.138758 0.898949 0.506028 Bi\n0.638758 0.993972 0.601051 Bi\n0.138758 0.506028 0.601051 Bi\n0.138758 0.993972 0.898949 Bi\n0.638758 0.506028 0.898949 Bi\n0.861242 0.398949 0.006028 Bi\n0.361242 0.101051 0.006028 Bi\n0.361242 0.398949 0.493972 Bi\n0.861242 0.101051 0.493972 Bi\n0.361242 0.006028 0.398949 Bi\n0.861242 0.493972 0.398949 Bi\n0.861242 0.006028 0.101051 Bi\n0.361242 0.493972 0.101051 Bi\n0.250000 0.399965 0.899965 Bi\n0.750000 0.100035 0.899965 Bi\n0.750000 0.399965 0.600035 Bi\n0.250000 0.100035 0.600035 Bi\n0.750000 0.899965 0.399965 Bi\n0.250000 0.600035 0.399965 Bi\n0.250000 0.899965 0.100035 Bi\n0.750000 0.600035 0.100035 Bi\n0.370561 0.564835 0.921650 P\n0.870561 0.935165 0.921650 P\n0.870561 0.564835 0.578350 P\n0.370561 0.935165 0.578350 P\n0.870561 0.921650 0.564835 P\n0.370561 0.578350 0.564835 P\n0.370561 0.921650 0.935165 P\n0.870561 0.578350 0.935165 P\n0.629439 0.435165 0.078350 P\n0.129439 0.064835 0.078350 P\n0.129439 0.435165 0.421650 P\n0.629439 0.064835 0.421650 P\n0.129439 0.078350 0.435165 P\n0.629439 0.421650 0.435165 P\n0.629439 0.078350 0.064835 P\n0.129439 0.421650 0.064835 P\n0.168285 0.747967 0.062926 P\n0.668285 0.752033 0.062926 P\n0.668285 0.747967 0.437074 P\n0.168285 0.752033 0.437074 P\n0.668285 0.062926 0.747967 P\n0.168285 0.437074 0.747967 P\n0.168285 0.062926 0.752033 P\n0.668285 0.437074 0.752033 P\n0.831715 0.252033 0.937074 P\n0.331715 0.247967 0.937074 P\n0.331715 0.252033 0.562926 P\n0.831715 0.247967 0.562926 P\n0.331715 0.937074 0.252033 P\n0.831715 0.562926 0.252033 P\n0.831715 0.937074 0.247967 P\n0.331715 0.562926 0.247967 P\n0.239055 0.558953 0.877166 S\n0.739055 0.941047 0.877166 S\n0.739055 0.558953 0.622834 S\n0.239055 0.941047 0.622834 S\n0.739055 0.877166 0.558953 S\n0.239055 0.622834 0.558953 S\n0.239055 0.877166 0.941047 S\n0.739055 0.622834 0.941047 S\n0.760945 0.441047 0.122834 S\n0.260945 0.058953 0.122834 S\n0.260945 0.441047 0.377166 S\n0.760945 0.058953 0.377166 S\n0.260945 0.122834 0.441047 S\n0.760945 0.377166 0.441047 S\n0.760945 0.122834 0.058953 S\n0.260945 0.377166 0.058953 S\n0.340731 0.603514 0.011607 S\n0.840731 0.896486 0.011607 S\n0.840731 0.603514 0.488393 S\n0.340731 0.896486 0.488393 S\n0.840731 0.011607 0.603514 S\n0.340731 0.488393 0.603514 S\n0.340731 0.011607 0.896486 S\n0.840731 0.488393 0.896486 S\n0.659269 0.396486 0.988393 S\n0.159269 0.103514 0.988393 S\n0.159269 0.396486 0.511607 S\n0.659269 0.103514 0.511607 S\n0.159269 0.988393 0.396486 S\n0.659269 0.511607 0.396486 S\n0.659269 0.988393 0.103514 S\n0.159269 0.511607 0.103514 S\n0.971634 0.625312 0.881599 S\n0.471634 0.874688 0.881599 S\n0.471634 0.625312 0.618401 S\n0.971634 0.874688 0.618401 S\n0.471634 0.881599 0.625312 S\n0.971634 0.618401 0.625312 S\n0.971634 0.881599 0.874688 S\n0.471634 0.618401 0.874688 S\n0.028366 0.374688 0.118401 S\n0.528366 0.125312 0.118401 S\n0.528366 0.374688 0.381599 S\n0.028366 0.125312 0.381599 S\n0.528366 0.118401 0.374688 S\n0.028366 0.381599 0.374688 S\n0.028366 0.118401 0.125312 S\n0.528366 0.381599 0.125312 S\n0.426417 0.475425 0.934782 S\n0.926417 0.024575 0.934782 S\n0.926417 0.475425 0.565218 S\n0.426417 0.024575 0.565218 S\n0.926417 0.934782 0.475425 S\n0.426417 0.565218 0.475425 S\n0.426417 0.934782 0.024575 S\n0.926417 0.565218 0.024575 S\n0.573583 0.524575 0.065218 S\n0.073583 0.975425 0.065218 S\n0.073583 0.524575 0.434782 S\n0.573583 0.975425 0.434782 S\n0.073583 0.065218 0.524575 S\n0.573583 0.434782 0.524575 S\n0.573583 0.065218 0.975425 S\n0.073583 0.434782 0.975425 S\n0.165241 0.726593 0.965711 S\n0.665241 0.773407 0.965711 S\n0.665241 0.726593 0.534289 S\n0.165241 0.773407 0.534289 S\n0.665241 0.965711 0.726593 S\n0.165241 0.534289 0.726593 S\n0.165241 0.965711 0.773407 S\n0.665241 0.534289 0.773407 S\n0.834759 0.273407 0.034289 S\n0.334759 0.226593 0.034289 S\n0.334759 0.273407 0.465711 S\n0.834759 0.226593 0.465711 S\n0.334759 0.034289 0.273407 S\n0.834759 0.465711 0.273407 S\n0.834759 0.034289 0.226593 S\n0.334759 0.465711 0.226593 S\n0.305378 0.403970 0.773922 S\n0.805378 0.096030 0.773922 S\n0.805378 0.403970 0.726078 S\n0.305378 0.096030 0.726078 S\n0.805378 0.773922 0.403970 S\n0.305378 0.726078 0.403970 S\n0.305378 0.773922 0.096030 S\n0.805378 0.726078 0.096030 S\n0.694622 0.596030 0.226078 S\n0.194622 0.903970 0.226078 S\n0.194622 0.596030 0.273922 S\n0.694622 0.903970 0.273922 S\n0.194622 0.226078 0.596030 S\n0.694622 0.273922 0.596030 S\n0.694622 0.226078 0.903970 S\n0.194622 0.273922 0.903970 S\n0.080309 0.415283 0.822046 S\n0.580309 0.084717 0.822046 S\n0.580309 0.415283 0.677954 S\n0.080309 0.084717 0.677954 S\n0.580309 0.822046 0.415283 S\n0.080309 0.677954 0.415283 S\n0.080309 0.822046 0.084717 S\n0.580309 0.677954 0.084717 S\n0.919691 0.584717 0.177954 S\n0.419691 0.915283 0.177954 S\n0.419691 0.584717 0.322046 S\n0.919691 0.915283 0.322046 S\n0.419691 0.177954 0.584717 S\n0.919691 0.322046 0.584717 S\n0.919691 0.177954 0.915283 S\n0.419691 0.322046 0.915283 S\n0.123511 0.666589 0.106520 S\n0.623511 0.833411 0.106520 S\n0.623511 0.666589 0.393480 S\n0.123511 0.833411 0.393480 S\n0.623511 0.106520 0.666589 S\n0.123511 0.393480 0.666589 S\n0.123511 0.106520 0.833411 S\n0.623511 0.393480 0.833411 S\n0.876489 0.333411 0.893480 S\n0.376489 0.166589 0.893480 S\n0.376489 0.333411 0.606520 S\n0.876489 0.166589 0.606520 S\n0.376489 0.893480 0.333411 S\n0.876489 0.606520 0.333411 S\n0.876489 0.893480 0.166589 S\n0.376489 0.606520 0.166589 S\n",
"nsites": 208,
"nelements": 4,
"elements": [
"K",
"Bi",
"P",
"S"
],
"chemical_system": "Bi-K-P-S",
"density": 2.99807594645207,
"density_atomic": 0.033987512711099795,
"volume": 6119.894732163511,
"volume_molar": 17.718686304553447,
"formula_full": "K24 Bi24 P32 S128",
"formula_reduced": "K3Bi3(PS4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -996.48993524,
"energy_per_atom": -4.7908169963461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.10593524,
"band_gap": 2.3213,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.018000Z",
"spacegroup": 130
},
{
"id": "mp-1198271",
"created_at": "2022-09-04T14:47:25.331978Z",
"structure_string": "Li16 P8 H24 O32\n1.0\n5.106660 0.000000 0.000000\n0.000000 9.084033 0.000000\n-0.472014 0.000000 18.211397\nLi P H O\n16 8 24 32\ndirect\n0.319974 0.854456 0.955155 Li\n0.680026 0.354456 0.544845 Li\n0.680026 0.145544 0.044845 Li\n0.319974 0.645544 0.455155 Li\n0.313893 0.179658 0.890335 Li\n0.686107 0.679658 0.609665 Li\n0.686107 0.820342 0.109665 Li\n0.313893 0.320342 0.390335 Li\n0.808071 0.343287 0.944469 Li\n0.191929 0.843287 0.555531 Li\n0.191929 0.656713 0.055531 Li\n0.808071 0.156713 0.444469 Li\n0.807460 0.670018 0.949989 Li\n0.192540 0.170018 0.550011 Li\n0.192540 0.329982 0.050011 Li\n0.807460 0.829982 0.449989 Li\n0.304394 0.511971 0.905889 P\n0.695606 0.011971 0.594111 P\n0.695606 0.488029 0.094111 P\n0.304394 0.988029 0.405889 P\n0.804942 0.002143 0.896881 P\n0.195058 0.502143 0.603119 P\n0.195058 0.997857 0.103119 P\n0.804942 0.497857 0.396881 P\n0.736473 0.012099 0.821269 H\n0.263527 0.512099 0.678731 H\n0.263527 0.987901 0.178731 H\n0.736473 0.487901 0.321269 H\n0.436170 0.256724 0.758016 H\n0.563830 0.756724 0.741984 H\n0.563830 0.743276 0.241984 H\n0.436170 0.243276 0.258016 H\n0.125847 0.256482 0.762957 H\n0.874153 0.756482 0.737043 H\n0.874153 0.743518 0.237043 H\n0.125847 0.243518 0.262957 H\n0.214666 0.911747 0.798131 H\n0.785334 0.411747 0.701869 H\n0.785334 0.088253 0.201869 H\n0.214666 0.588253 0.298131 H\n0.263285 0.934295 0.715140 H\n0.736715 0.434295 0.784860 H\n0.736715 0.065705 0.284860 H\n0.263285 0.565705 0.215140 H\n0.215017 0.527886 0.832317 H\n0.784983 0.027886 0.667683 H\n0.784983 0.472114 0.167683 H\n0.215017 0.972114 0.332317 H\n0.188898 0.366039 0.934897 O\n0.811102 0.866039 0.565103 O\n0.811102 0.633961 0.065103 O\n0.188898 0.133961 0.434897 O\n0.604793 0.507904 0.904726 O\n0.395207 0.007904 0.595274 O\n0.395207 0.492096 0.095274 O\n0.604793 0.992096 0.404726 O\n0.193930 0.646631 0.946642 O\n0.806070 0.146631 0.553358 O\n0.806070 0.353369 0.053358 O\n0.193930 0.853369 0.446642 O\n0.680714 0.861597 0.926097 O\n0.319286 0.361597 0.573903 O\n0.319286 0.138403 0.073903 O\n0.680714 0.638403 0.426097 O\n0.106293 0.999370 0.901108 O\n0.893707 0.499370 0.598892 O\n0.893707 0.000630 0.098892 O\n0.106293 0.500630 0.401108 O\n0.683934 0.142127 0.931334 O\n0.316066 0.642127 0.568666 O\n0.316066 0.857873 0.068666 O\n0.683934 0.357873 0.431334 O\n0.286552 0.205754 0.779893 O\n0.713448 0.705754 0.720107 O\n0.713448 0.794246 0.220107 O\n0.286552 0.294246 0.279893 O\n0.234795 0.857350 0.751684 O\n0.765205 0.357350 0.748316 O\n0.765205 0.142650 0.248316 O\n0.234795 0.642650 0.251684 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P",
"density": 1.759226240879573,
"density_atomic": 0.09469587869064865,
"volume": 844.8097330755337,
"volume_molar": 6.3594539099986145,
"formula_full": "Li16 P8 H24 O32",
"formula_reduced": "Li2PH3O4",
"formula_anonymous": "AB2C3D4",
"energy": -470.94562949,
"energy_per_atom": -5.886820368625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.96162949,
"band_gap": 5.3952,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1012756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.317000Z",
"spacegroup": 14
}
]
}