HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1730",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1728",
"results": [
{
"id": "mp-1227119",
"created_at": "2022-09-04T14:46:53.921417Z",
"structure_string": "Ca2 Y2 Al6 O14\n1.0\n7.744100 0.000000 0.000000\n0.000000 5.105538 0.000000\n0.000000 0.016923 7.786050\nCa Y Al O\n2 2 6 14\ndirect\n0.161191 0.514820 0.418296 Ca\n0.661191 0.485180 0.581704 Ca\n0.839768 0.519789 0.095291 Y\n0.339768 0.480211 0.904709 Y\n0.355426 0.956083 0.610621 Al\n0.855426 0.043917 0.389379 Al\n0.643429 0.958406 0.899080 Al\n0.143429 0.041594 0.100920 Al\n0.500547 0.001594 0.247925 Al\n0.000547 0.998406 0.752075 Al\n0.359071 0.297258 0.628586 O\n0.859071 0.702742 0.371414 O\n0.639785 0.300739 0.908447 O\n0.139785 0.699261 0.091553 O\n0.001222 0.195597 0.245242 O\n0.501222 0.804403 0.754758 O\n0.402142 0.814597 0.410309 O\n0.902142 0.185403 0.589691 O\n0.591690 0.788551 0.092894 O\n0.091690 0.211449 0.907106 O\n0.343885 0.194928 0.141519 O\n0.843885 0.805072 0.858481 O\n0.661844 0.208438 0.331487 O\n0.161844 0.791562 0.668513 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Y",
"density": 3.47298696538265,
"density_atomic": 0.07796175160054905,
"volume": 307.84326297552013,
"volume_molar": 7.724481090234495,
"formula_full": "Ca2 Y2 Al6 O14",
"formula_reduced": "CaYAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -194.02064281,
"energy_per_atom": -8.084193450416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.40264281,
"band_gap": 4.307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.749000Z",
"spacegroup": 4
},
{
"id": "mp-641097",
"created_at": "2022-09-04T14:43:20.709245Z",
"structure_string": "U8 Tl16 Mo16 O80\n1.0\n11.160305 0.000000 0.000000\n0.000000 14.238213 0.000000\n0.000000 0.000000 14.243649\nU Tl Mo O\n8 16 16 80\ndirect\n0.162896 0.130589 0.728388 U\n0.655861 0.983667 0.762123 U\n0.155861 0.983667 0.237877 U\n0.837104 0.630589 0.271612 U\n0.337104 0.630589 0.728388 U\n0.844139 0.483667 0.762123 U\n0.662896 0.130589 0.271612 U\n0.344139 0.483667 0.237877 U\n0.748039 0.245096 0.916214 Tl\n0.275715 0.904968 0.554573 Tl\n0.751961 0.745096 0.916214 Tl\n0.251961 0.745096 0.083786 Tl\n0.008164 0.674264 0.572447 Tl\n0.465414 0.461649 0.948009 Tl\n0.991836 0.174264 0.427553 Tl\n0.534586 0.961649 0.051991 Tl\n0.724285 0.404968 0.445427 Tl\n0.248039 0.245096 0.083786 Tl\n0.224285 0.404968 0.554573 Tl\n0.775715 0.904968 0.445427 Tl\n0.508164 0.674264 0.427553 Tl\n0.491836 0.174264 0.572447 Tl\n0.034586 0.961649 0.948009 Tl\n0.965414 0.461649 0.051991 Tl\n0.335853 0.215478 0.338411 Mo\n0.439443 0.166452 0.884736 Mo\n0.835853 0.215478 0.661589 Mo\n0.948815 0.907490 0.662645 Mo\n0.348503 0.888983 0.817694 Mo\n0.664147 0.715478 0.661589 Mo\n0.448815 0.907490 0.337355 Mo\n0.051185 0.407490 0.337355 Mo\n0.164147 0.715478 0.338411 Mo\n0.651497 0.388983 0.182306 Mo\n0.060557 0.666452 0.884736 Mo\n0.551185 0.407490 0.662645 Mo\n0.560557 0.666452 0.115264 Mo\n0.848503 0.888983 0.182306 Mo\n0.939443 0.166452 0.115264 Mo\n0.151497 0.388983 0.817694 Mo\n0.228750 0.460380 0.149565 O\n0.040696 0.002509 0.327596 O\n0.011840 0.771269 0.940488 O\n0.733409 0.740314 0.552882 O\n0.766591 0.240314 0.552882 O\n0.015034 0.670633 0.361968 O\n0.490233 0.372538 0.551880 O\n0.959304 0.502509 0.672404 O\n0.216849 0.496139 0.774708 O\n0.728750 0.460380 0.850435 O\n0.856260 0.101572 0.032418 O\n0.844822 0.801392 0.276076 O\n0.356260 0.101572 0.967582 O\n0.783151 0.996139 0.225292 O\n0.249571 0.129364 0.274647 O\n0.925271 0.597446 0.859435 O\n0.283151 0.996139 0.774708 O\n0.266591 0.240314 0.447118 O\n0.799471 0.956760 0.640354 O\n0.700529 0.456760 0.640354 O\n0.009767 0.872538 0.551880 O\n0.264698 0.851932 0.915408 O\n0.540696 0.002509 0.672404 O\n0.200529 0.456760 0.359646 O\n0.155178 0.301392 0.723924 O\n0.065838 0.304101 0.270604 O\n0.716849 0.496139 0.225292 O\n0.729294 0.113876 0.387633 O\n0.459304 0.502509 0.327596 O\n0.425271 0.597446 0.140565 O\n0.509767 0.872538 0.448120 O\n0.344822 0.801392 0.723924 O\n0.143740 0.601572 0.967582 O\n0.406431 0.645072 0.843526 O\n0.643740 0.601572 0.032418 O\n0.515034 0.670633 0.638032 O\n0.997753 0.410999 0.855626 O\n0.452176 0.491775 0.719893 O\n0.299471 0.956760 0.359646 O\n0.653964 0.686351 0.219310 O\n0.229294 0.113876 0.612367 O\n0.153424 0.820220 0.267379 O\n0.770706 0.613876 0.387633 O\n0.511840 0.771269 0.059512 O\n0.990233 0.372538 0.448120 O\n0.988160 0.271269 0.059512 O\n0.750429 0.629364 0.725353 O\n0.771250 0.960380 0.850435 O\n0.749571 0.129364 0.725353 O\n0.271250 0.960380 0.149565 O\n0.984966 0.170633 0.638032 O\n0.502247 0.910999 0.855626 O\n0.547824 0.991775 0.280107 O\n0.764698 0.851932 0.084592 O\n0.047824 0.991775 0.719893 O\n0.093569 0.145072 0.843526 O\n0.565838 0.304101 0.729396 O\n0.846036 0.186351 0.219310 O\n0.434162 0.804101 0.270604 O\n0.574729 0.097446 0.859435 O\n0.846576 0.320220 0.732621 O\n0.235302 0.351932 0.915408 O\n0.488160 0.271269 0.940488 O\n0.484966 0.170633 0.361968 O\n0.270706 0.613876 0.612367 O\n0.653424 0.820220 0.732621 O\n0.346576 0.320220 0.267379 O\n0.233409 0.740314 0.447118 O\n0.952176 0.491775 0.280107 O\n0.346036 0.186351 0.780690 O\n0.074729 0.097446 0.140565 O\n0.735302 0.351932 0.084592 O\n0.655178 0.301392 0.276076 O\n0.593569 0.145072 0.156474 O\n0.250429 0.629364 0.274647 O\n0.153964 0.686351 0.780690 O\n0.906431 0.645072 0.156474 O\n0.497753 0.410999 0.144374 O\n0.934162 0.804101 0.729396 O\n0.002247 0.910999 0.144374 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
"U",
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl-U",
"density": 5.861490467978389,
"density_atomic": 0.053018621756705006,
"volume": 2263.3557045421344,
"volume_molar": 11.358538868918089,
"formula_full": "U8 Tl16 Mo16 O80",
"formula_reduced": "UTl2(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -970.09601271,
"energy_per_atom": -8.08413343925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.90401271,
"band_gap": 2.0387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.281000Z",
"spacegroup": 29
},
{
"id": "mp-541256",
"created_at": "2022-09-04T14:39:13.389253Z",
"structure_string": "K4 Th2 Mo6 O24\n1.0\n6.070353 9.341316 0.000000\n-6.070353 9.341316 0.000000\n0.000000 1.184171 5.412002\nK Th Mo O\n4 2 6 24\ndirect\n0.431188 0.198359 0.488874 K\n0.801641 0.568812 0.011126 K\n0.568812 0.801641 0.511126 K\n0.198359 0.431188 0.988874 K\n0.131504 0.868496 0.750000 Th\n0.868496 0.131504 0.250000 Th\n0.402840 0.597160 0.750000 Mo\n0.597160 0.402840 0.250000 Mo\n0.253688 0.041955 0.126830 Mo\n0.958045 0.746312 0.373170 Mo\n0.746312 0.958045 0.873170 Mo\n0.041955 0.253688 0.626830 Mo\n0.114680 0.020589 0.367925 O\n0.979411 0.885320 0.132075 O\n0.885320 0.979411 0.632075 O\n0.020589 0.114680 0.867925 O\n0.545004 0.593042 0.863654 O\n0.406958 0.454996 0.636346 O\n0.454996 0.406958 0.136346 O\n0.593042 0.545004 0.363654 O\n0.225936 0.189624 0.916840 O\n0.810376 0.774064 0.583160 O\n0.774064 0.810376 0.083160 O\n0.189624 0.225936 0.416840 O\n0.401737 0.999420 0.249163 O\n0.000580 0.598263 0.250837 O\n0.598263 0.000580 0.750837 O\n0.999420 0.401737 0.749163 O\n0.338500 0.751233 0.536877 O\n0.248767 0.661500 0.963123 O\n0.661500 0.248767 0.463123 O\n0.751233 0.338500 0.036877 O\n0.716936 0.080978 0.075451 O\n0.919022 0.283064 0.424549 O\n0.283064 0.919022 0.924549 O\n0.080978 0.716936 0.575451 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Th",
"Mo",
"O"
],
"chemical_system": "K-Mo-O-Th",
"density": 4.274864168367939,
"density_atomic": 0.058653312763311025,
"volume": 613.77607340397,
"volume_molar": 10.267349747663333,
"formula_full": "K4 Th2 Mo6 O24",
"formula_reduced": "K2Th(MoO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -291.02831394,
"energy_per_atom": -8.084119831666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.32831394,
"band_gap": 2.84,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007168,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.686000Z",
"spacegroup": 15
},
{
"id": "mp-758385",
"created_at": "2022-09-04T14:39:17.280154Z",
"structure_string": "Li4 P4 W4 O20\n1.0\n2.728825 7.028209 0.000000\n-2.728825 7.028209 0.000000\n0.000000 4.289261 9.981922\nLi P W O\n4 4 4 20\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.881110 0.869068 0.689031 P\n0.118890 0.130932 0.310969 P\n0.869068 0.881110 0.189031 P\n0.130932 0.118890 0.810969 P\n0.505985 0.494015 0.750000 W\n0.000000 0.500000 0.500000 W\n0.494015 0.505985 0.250000 W\n0.500000 0.000000 0.000000 W\n0.206204 0.188614 0.660594 O\n0.828158 0.802079 0.595987 O\n0.342129 0.408630 0.423422 O\n0.183240 0.705165 0.657287 O\n0.705802 0.172302 0.655211 O\n0.657871 0.591370 0.576578 O\n0.793796 0.811386 0.339406 O\n0.171842 0.197921 0.404013 O\n0.172302 0.705802 0.155211 O\n0.294198 0.827698 0.344789 O\n0.705165 0.183240 0.157287 O\n0.816760 0.294835 0.342713 O\n0.188614 0.206204 0.160594 O\n0.802079 0.828158 0.095987 O\n0.294835 0.816760 0.842713 O\n0.827698 0.294198 0.844789 O\n0.591370 0.657871 0.076578 O\n0.408630 0.342129 0.923422 O\n0.197921 0.171842 0.904013 O\n0.811386 0.793796 0.839406 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 5.2347311655506275,
"density_atomic": 0.08357674592295866,
"volume": 382.8816215158426,
"volume_molar": 7.205521934954527,
"formula_full": "Li4 P4 W4 O20",
"formula_reduced": "LiPWO5",
"formula_anonymous": "ABCD5",
"energy": -258.69151882,
"energy_per_atom": -8.084109963125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.19951882,
"band_gap": 2.1698000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.926000Z",
"spacegroup": 15
},
{
"id": "mp-19179",
"created_at": "2022-09-04T14:44:14.396623Z",
"structure_string": "Ba4 V2 Si4 O16\n1.0\n8.604984 0.000000 0.000000\n0.000000 8.604984 0.000000\n0.000000 0.000000 5.332793\nBa V Si O\n4 2 4 16\ndirect\n0.171665 0.671665 0.995654 Ba\n0.671665 0.828335 0.995654 Ba\n0.328335 0.171665 0.995654 Ba\n0.828335 0.328335 0.995654 Ba\n0.500000 0.500000 0.538654 V\n0.000000 0.000000 0.538654 V\n0.370527 0.870527 0.519561 Si\n0.870527 0.629473 0.519561 Si\n0.129473 0.370527 0.519561 Si\n0.629473 0.129473 0.519561 Si\n0.500000 0.500000 0.225592 O\n0.000000 0.000000 0.225592 O\n0.793574 0.077399 0.652851 O\n0.206426 0.922601 0.652851 O\n0.922601 0.793574 0.652851 O\n0.077399 0.206426 0.652851 O\n0.422601 0.706426 0.652851 O\n0.706426 0.577399 0.652851 O\n0.293574 0.422601 0.652851 O\n0.577399 0.293574 0.652851 O\n0.500000 0.000000 0.631208 O\n0.000000 0.500000 0.631208 O\n0.629185 0.129185 0.217706 O\n0.129185 0.370815 0.217706 O\n0.870815 0.629185 0.217706 O\n0.370815 0.870815 0.217706 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"V",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-V",
"density": 4.287374642878408,
"density_atomic": 0.0658443458560115,
"volume": 394.87065536130973,
"volume_molar": 9.146025648381753,
"formula_full": "Ba4 V2 Si4 O16",
"formula_reduced": "Ba2V(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -210.18579384,
"energy_per_atom": -8.084068993846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.79379384,
"band_gap": 2.6343,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0004828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.141000Z",
"spacegroup": 100
},
{
"id": "mp-1184335",
"created_at": "2022-09-04T14:45:06.681398Z",
"structure_string": "Eu3 Mg1\n1.0\n3.969638 0.000000 0.000000\n0.000000 6.044810 0.000000\n0.000000 0.000000 6.209441\nEu Mg\n3 1\ndirect\n0.000000 0.000000 0.988135 Eu\n0.500000 0.000000 0.476060 Eu\n0.500000 0.500000 0.850142 Eu\n0.000000 0.500000 0.352329 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"Mg"
],
"chemical_system": "Eu-Mg",
"density": 5.351585594742853,
"density_atomic": 0.02684565022427636,
"volume": 148.99992984274317,
"volume_molar": 22.4324637685781,
"formula_full": "Eu3 Mg1",
"formula_reduced": "Eu3Mg",
"formula_anonymous": "AB3",
"energy": -32.33625304,
"energy_per_atom": -8.08406326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33625304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.1438507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.203000Z",
"spacegroup": 25
},
{
"id": "mp-1220216",
"created_at": "2022-09-04T14:47:23.814623Z",
"structure_string": "Ni15 Mo17 P12\n1.0\n7.037802 0.000000 0.000000\n-3.497448 6.130539 0.000000\n-0.687116 -2.666577 13.047530\nNi Mo P\n15 17 12\ndirect\n0.781198 0.168647 0.748840 Ni\n0.779924 0.666817 0.249310 Ni\n0.220076 0.333183 0.750690 Ni\n0.218802 0.831353 0.251160 Ni\n0.364978 0.033948 0.749482 Ni\n0.364517 0.533148 0.248916 Ni\n0.635483 0.466852 0.751084 Ni\n0.635022 0.966052 0.250518 Ni\n0.500539 0.748558 0.749005 Ni\n0.499461 0.251442 0.250995 Ni\n0.644301 0.296241 0.915619 Ni\n0.643750 0.795501 0.415342 Ni\n0.356250 0.204499 0.584658 Ni\n0.355699 0.703759 0.084381 Ni\n0.000000 0.500000 0.500000 Ni\n0.941625 0.915033 0.777793 Mo\n0.941742 0.413124 0.285675 Mo\n0.058258 0.586876 0.714325 Mo\n0.058375 0.084967 0.222207 Mo\n0.703286 0.631343 0.578938 Mo\n0.698628 0.133580 0.081495 Mo\n0.301372 0.866420 0.918505 Mo\n0.296714 0.368657 0.421062 Mo\n0.431541 0.851548 0.570553 Mo\n0.441100 0.357843 0.072179 Mo\n0.558900 0.642157 0.927821 Mo\n0.568459 0.148452 0.429447 Mo\n0.075690 0.391281 0.923916 Mo\n0.075211 0.884059 0.424751 Mo\n0.924789 0.115941 0.575249 Mo\n0.924310 0.608719 0.076084 Mo\n0.000000 0.000000 0.000000 Mo\n0.701936 0.015327 0.888745 P\n0.708194 0.517337 0.392906 P\n0.291806 0.482663 0.607094 P\n0.298064 0.984673 0.111255 P\n0.298686 0.215539 0.883557 P\n0.298970 0.716448 0.386136 P\n0.701030 0.283552 0.613864 P\n0.701314 0.784461 0.116443 P\n0.096963 0.881331 0.615073 P\n0.097154 0.382310 0.118358 P\n0.902846 0.617690 0.881642 P\n0.903037 0.118669 0.384927 P\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ni",
"Mo",
"P"
],
"chemical_system": "Mo-Ni-P",
"density": 8.504322001821539,
"density_atomic": 0.07816074107959989,
"volume": 562.9424618068788,
"volume_molar": 7.704815329049882,
"formula_full": "Ni15 Mo17 P12",
"formula_reduced": "Ni15Mo17P12",
"formula_anonymous": "A12B15C17",
"energy": -355.69702891,
"energy_per_atom": -8.084023384318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.69702891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.046000Z",
"spacegroup": 2
},
{
"id": "mp-755317",
"created_at": "2022-09-04T14:46:22.498363Z",
"structure_string": "Y6 Te3 O18\n1.0\n4.605084 -7.976239 0.000000\n4.605084 7.976239 0.000000\n0.000000 0.000000 5.217719\nY Te O\n6 3 18\ndirect\n0.000000 0.621803 0.000000 Y\n0.000000 0.284207 0.500000 Y\n0.378197 0.378197 0.000000 Y\n0.284207 0.000000 0.500000 Y\n0.715793 0.715793 0.500000 Y\n0.621803 0.000000 0.000000 Y\n0.333333 0.666667 0.505491 Te\n0.000000 0.000000 0.000000 Te\n0.666667 0.333333 0.494509 Te\n0.079864 0.879868 0.789703 O\n0.222376 0.757633 0.292803 O\n0.133423 0.542854 0.719072 O\n0.409431 0.866577 0.719072 O\n0.242367 0.464742 0.292803 O\n0.120132 0.199996 0.789703 O\n0.199996 0.120132 0.210297 O\n0.535258 0.777624 0.292803 O\n0.457146 0.590569 0.719072 O\n0.800004 0.920136 0.789703 O\n0.464742 0.242367 0.707197 O\n0.590569 0.457146 0.280928 O\n0.542854 0.133423 0.280928 O\n0.777624 0.535258 0.707197 O\n0.920136 0.800004 0.210297 O\n0.757633 0.222376 0.707197 O\n0.866577 0.409431 0.280928 O\n0.879868 0.079864 0.210297 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Y",
"Te",
"O"
],
"chemical_system": "O-Te-Y",
"density": 5.216870866575472,
"density_atomic": 0.07043967878701467,
"volume": 383.3066882891204,
"volume_molar": 8.549358633801951,
"formula_full": "Y6 Te3 O18",
"formula_reduced": "Y2TeO6",
"formula_anonymous": "AB2C6",
"energy": -218.26852643,
"energy_per_atom": -8.084019497407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.90252643,
"band_gap": 3.0839000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.859000Z",
"spacegroup": 150
},
{
"id": "mp-18862",
"created_at": "2022-09-04T14:40:24.980689Z",
"structure_string": "La4 Co2 Ir2 O12\n1.0\n5.664103 0.000000 0.000000\n0.000000 5.514521 0.000000\n0.000000 5.532339 7.849893\nLa Co Ir O\n4 2 2 12\ndirect\n0.943225 0.238097 0.749365 La\n0.556775 0.238097 0.249365 La\n0.056775 0.761903 0.250635 La\n0.443225 0.761903 0.750635 La\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.802528 0.159282 0.046486 O\n0.697472 0.159282 0.546486 O\n0.197472 0.840718 0.953514 O\n0.518830 0.347027 0.742795 O\n0.790747 0.740817 0.452949 O\n0.209253 0.259183 0.547051 O\n0.981170 0.347027 0.242795 O\n0.481170 0.652973 0.257205 O\n0.302528 0.840718 0.453514 O\n0.018830 0.652973 0.757205 O\n0.709253 0.740817 0.952949 O\n0.290747 0.259183 0.047051 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Co",
"Ir",
"O"
],
"chemical_system": "Co-Ir-La-O",
"density": 8.4649993201701,
"density_atomic": 0.08156941008317528,
"volume": 245.189955151156,
"volume_molar": 7.382842114291742,
"formula_full": "La4 Co2 Ir2 O12",
"formula_reduced": "La2CoIrO6",
"formula_anonymous": "ABC2D6",
"energy": -161.67672670999997,
"energy_per_atom": -8.0838363355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.15672671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.8834963,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.689000Z",
"spacegroup": 14
},
{
"id": "mp-866608",
"created_at": "2022-09-04T14:44:05.169862Z",
"structure_string": "Gd2 Tl1 Cd1\n1.0\n0.000000 4.092260 4.092260\n4.092260 0.000000 4.092260\n4.092260 4.092260 0.000000\nGd Tl Cd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Tl",
"Cd"
],
"chemical_system": "Cd-Gd-Tl",
"density": 7.6482365911389065,
"density_atomic": 0.029183699161255208,
"volume": 137.0628163995903,
"volume_molar": 20.63528933300923,
"formula_full": "Gd2 Tl1 Cd1",
"formula_reduced": "Gd2TlCd",
"formula_anonymous": "ABC2",
"energy": -32.33500655,
"energy_per_atom": -8.0837516375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.33500655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8404279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.391000Z",
"spacegroup": 225
},
{
"id": "mp-767308",
"created_at": "2022-09-04T14:43:09.846176Z",
"structure_string": "Mn21 Sn9 O40\n1.0\n-7.086568 7.086568 4.486403\n7.086568 -7.086568 4.486403\n7.086568 7.086568 -4.486403\nMn Sn O\n21 9 40\ndirect\n0.372767 0.626267 0.747827 Mn\n0.571896 0.725528 0.548511 Mn\n0.670090 0.020579 0.450276 Mn\n0.474865 0.424598 0.649856 Mn\n0.373733 0.121560 0.746500 Mn\n0.375060 0.627233 0.253500 Mn\n0.774742 0.825009 0.350144 Mn\n0.979421 0.429697 0.649510 Mn\n0.177017 0.023385 0.451489 Mn\n0.570303 0.219813 0.549724 Mn\n0.250000 0.750000 0.500000 Mn\n0.780187 0.329910 0.350490 Mn\n0.174991 0.525135 0.949733 Mn\n0.974975 0.925158 0.150373 Mn\n0.074842 0.225215 0.049816 Mn\n0.878440 0.624940 0.252173 Mn\n0.774785 0.824601 0.849627 Mn\n0.175399 0.025025 0.950184 Mn\n0.575402 0.225258 0.050267 Mn\n0.976615 0.428104 0.153632 Mn\n0.274472 0.822983 0.846368 Mn\n0.050106 0.150015 0.700112 Sn\n0.699371 0.100025 0.799117 Sn\n0.099747 0.300629 0.400654 Sn\n0.899975 0.699093 0.599346 Sn\n0.449903 0.349994 0.299888 Sn\n0.650006 0.949894 0.099909 Sn\n0.500000 0.500000 0.000000 Sn\n0.300907 0.900253 0.200883 Sn\n0.849985 0.550097 0.900091 Sn\n0.127137 0.382379 0.752755 O\n0.623402 0.867784 0.748865 O\n0.914513 0.269282 0.451759 O\n0.132216 0.881081 0.755619 O\n0.718396 0.675532 0.649785 O\n0.333010 0.480822 0.555498 O\n0.817818 0.969624 0.545136 O\n0.230768 0.176069 0.648479 O\n0.440574 0.778887 0.446167 O\n0.617621 0.370376 0.744758 O\n0.424488 0.272682 0.454864 O\n0.527590 0.582289 0.351521 O\n0.625618 0.872863 0.255242 O\n0.332720 0.994407 0.553833 O\n0.221113 0.667280 0.661687 O\n0.125462 0.376598 0.244381 O\n0.025747 0.068611 0.350215 O\n0.925323 0.777511 0.444502 O\n0.817523 0.462754 0.548241 O\n0.730718 0.182477 0.645231 O\n0.931389 0.281604 0.957136 O\n0.118919 0.874538 0.251135 O\n0.733843 0.679091 0.155630 O\n0.537246 0.085487 0.354769 O\n0.320909 0.476539 0.054751 O\n0.417711 0.769232 0.945301 O\n0.831549 0.975467 0.048867 O\n0.629624 0.374382 0.247245 O\n0.217317 0.168451 0.143918 O\n0.005593 0.559426 0.338313 O\n0.024533 0.073400 0.856082 O\n0.727318 0.182182 0.151806 O\n0.926600 0.782683 0.951133 O\n0.823931 0.472410 0.054699 O\n0.421787 0.266157 0.945249 O\n0.222489 0.666990 0.147812 O\n0.523461 0.578213 0.844370 O\n0.324468 0.974253 0.042864 O\n0.519178 0.074677 0.852188 O\n0.030376 0.575512 0.848194 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 5.273493202791635,
"density_atomic": 0.0776726010407233,
"volume": 901.218693105171,
"volume_molar": 7.753236893460831,
"formula_full": "Mn21 Sn9 O40",
"formula_reduced": "Mn21Sn9O40",
"formula_anonymous": "A9B21C40",
"energy": -565.85996283,
"energy_per_atom": -8.083713754714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.35196283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 102.999425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.177000Z",
"spacegroup": 82
},
{
"id": "mp-39699",
"created_at": "2022-09-04T14:47:14.197431Z",
"structure_string": "K3 Ba7 Ti10 O27 F3\n1.0\n3.992043 0.000000 0.000000\n0.000000 3.992043 0.000000\n0.000000 0.000000 40.867623\nK Ba Ti O F\n3 7 10 27 3\ndirect\n0.000000 0.000000 0.600068 K\n0.000000 0.000000 0.800754 K\n0.000000 0.000000 0.899151 K\n0.000000 0.000000 0.999287 Ba\n0.000000 0.000000 0.099985 Ba\n0.000000 0.000000 0.200009 Ba\n0.000000 0.000000 0.299984 Ba\n0.000000 0.000000 0.400034 Ba\n0.000000 0.000000 0.500740 Ba\n0.000000 0.000000 0.699970 Ba\n0.500000 0.500000 0.050778 Ti\n0.500000 0.500000 0.249984 Ti\n0.500000 0.500000 0.150208 Ti\n0.500000 0.500000 0.449297 Ti\n0.500000 0.500000 0.349784 Ti\n0.500000 0.500000 0.547369 Ti\n0.500000 0.500000 0.747723 Ti\n0.500000 0.500000 0.651781 Ti\n0.500000 0.500000 0.850094 Ti\n0.500000 0.500000 0.952903 Ti\n0.000000 0.500000 0.050480 O\n0.000000 0.500000 0.150112 O\n0.000000 0.500000 0.250000 O\n0.000000 0.500000 0.349904 O\n0.000000 0.500000 0.449594 O\n0.000000 0.500000 0.548834 O\n0.000000 0.500000 0.650644 O\n0.000000 0.500000 0.749042 O\n0.000000 0.500000 0.850064 O\n0.000000 0.500000 0.951338 O\n0.500000 0.000000 0.050480 O\n0.500000 0.500000 0.000512 O\n0.500000 0.000000 0.150112 O\n0.500000 0.000000 0.250000 O\n0.500000 0.500000 0.200023 O\n0.500000 0.500000 0.100174 O\n0.500000 0.000000 0.349904 O\n0.500000 0.000000 0.449594 O\n0.500000 0.500000 0.399884 O\n0.500000 0.500000 0.300003 O\n0.500000 0.000000 0.548834 O\n0.500000 0.500000 0.499624 O\n0.500000 0.000000 0.749042 O\n0.500000 0.500000 0.699840 O\n0.500000 0.000000 0.650644 O\n0.500000 0.000000 0.850064 O\n0.500000 0.000000 0.951338 O\n0.500000 0.500000 0.599828 F\n0.500000 0.500000 0.799847 F\n0.500000 0.500000 0.900336 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ti",
"O",
"F"
],
"chemical_system": "Ba-F-K-O-Ti",
"density": 5.21716248800692,
"density_atomic": 0.07677153156423616,
"volume": 651.2830860768236,
"volume_molar": 7.844236837923655,
"formula_full": "K3 Ba7 Ti10 O27 F3",
"formula_reduced": "K3Ba7Ti10(O9F)3",
"formula_anonymous": "A3B3C7D10E27",
"energy": -404.18566824,
"energy_per_atom": -8.0837133648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.25066824,
"band_gap": 0.2909999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.341000Z",
"spacegroup": 99
}
]
}