HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4536",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4534",
"results": [
{
"id": "jvasp-24301",
"created_at": "2022-09-04T14:38:28.922773Z",
"updated_at": "2022-09-04T14:38:28.922804Z",
"structure_string": "Sr2 Bi4 B8 O20\n1.0\n6.833038 -0.070467 -0.020554\n-1.482924 6.632921 -0.052633\n-3.213245 -1.697588 9.218609\nSr Bi B O\n2 4 8 20\ndirect\n0.035620 0.842190 0.167529 Sr\n0.964381 0.157810 0.832472 Sr\n0.727121 0.632552 0.666709 Bi\n0.272879 0.367447 0.333292 Bi\n0.701278 0.028985 0.403532 Bi\n0.298722 0.971015 0.596469 Bi\n0.590916 0.264007 0.903575 B\n0.799735 0.287800 0.171277 B\n0.409085 0.735992 0.096426 B\n0.200265 0.712199 0.828724 B\n0.844958 0.595787 0.368950 B\n0.602591 0.791680 0.930299 B\n0.397409 0.208320 0.069702 B\n0.155043 0.404213 0.631051 B\n0.885845 0.506609 0.249741 O\n0.924290 0.808578 0.402571 O\n0.062198 0.829979 0.753160 O\n0.261877 0.516243 0.556200 O\n0.114155 0.493390 0.750259 O\n0.788801 0.818893 0.906443 O\n0.582785 0.246969 0.763782 O\n0.937802 0.170020 0.246841 O\n0.738123 0.483757 0.443801 O\n0.598307 0.752153 0.065747 O\n0.783613 0.288090 0.016291 O\n0.211200 0.181107 0.093558 O\n0.358056 0.100818 0.408899 O\n0.582815 0.198213 0.173264 O\n0.417186 0.801786 0.826737 O\n0.417216 0.753031 0.236219 O\n0.641944 0.899181 0.591101 O\n0.075711 0.191421 0.597430 O\n0.216387 0.711909 0.983710 O\n0.401693 0.247847 0.934254 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O-Sr",
"density": 5.662302708858507,
"density_atomic": 0.08178199099042041,
"volume": 415.7394505592633,
"volume_molar": 7.363651443391013,
"formula_full": "Sr2 Bi4 B8 O20",
"formula_reduced": "SrBi2(B2O5)2",
"formula_anonymous": "AB2C4D10",
"energy_above_hull": 3.045842955490196,
"spacegroup": 2
},
{
"id": "jvasp-112044",
"created_at": "2022-09-04T14:38:43.402018Z",
"updated_at": "2022-09-04T14:38:43.402048Z",
"structure_string": "Ti1 H18 C11 O4\n1.0\n5.850948 -0.058875 -1.646690\n-0.843690 6.638838 0.019932\n-0.307167 -0.105665 7.862661\nTi H C O\n1 18 11 4\ndirect\n-0.045691 0.508259 0.090264 Ti\n0.593274 0.013455 0.260629 H\n0.039491 0.052734 0.533159 H\n0.593279 0.724360 -0.035360 H\n0.822804 0.829965 0.872504 H\n0.298727 0.073360 0.876936 H\n0.202398 0.287083 0.765854 H\n0.109489 0.184861 0.251642 H\n0.461022 0.415965 0.472420 H\n0.305171 0.122381 0.492182 H\n0.330021 0.289837 0.151742 H\n0.166912 0.739189 0.670253 H\n0.456223 0.819568 0.671537 H\n0.710844 0.786053 0.324328 H\n0.650544 -0.063237 0.486889 H\n0.060477 0.140690 0.016321 H\n0.843393 0.897459 0.100553 H\n0.667629 0.254687 0.466643 H\n0.759102 0.515911 0.506415 H\n0.228679 0.049512 0.588763 C\n0.317824 0.171141 0.769240 C\n0.642434 0.390175 0.533471 C\n0.589187 0.883826 0.345785 C\n0.271739 0.825821 0.596504 C\n0.701588 0.375224 0.731337 C\n0.215502 0.730118 0.412316 C\n0.562545 0.283028 0.831682 C\n0.144028 0.245234 0.131799 C\n0.778965 0.781718 0.991964 C\n0.350353 0.768006 0.298112 C\n0.017141 0.604597 0.339311 O\n0.255279 0.681262 0.135388 O\n0.901988 0.476133 0.830618 O\n0.656859 0.324905 0.005927 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.4435323979039851,
"density_atomic": 0.11275804747947489,
"volume": 301.5305848231271,
"volume_molar": 5.340763603676446,
"formula_full": "Ti1 H18 C11 O4",
"formula_reduced": "TiH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.782827421568627,
"spacegroup": 1
},
{
"id": "jvasp-112137",
"created_at": "2022-09-04T14:38:43.468334Z",
"updated_at": "2022-09-04T14:38:43.468359Z",
"structure_string": "Zn1 H18 C11 O4\n1.0\n4.027538 0.146445 0.456503\n1.492012 4.192500 0.182287\n-0.127115 0.584571 16.412735\nZn H C O\n1 18 11 4\ndirect\n0.692445 0.942495 0.159362 Zn\n0.826155 0.803128 0.497310 H\n0.894050 0.314869 0.418273 H\n0.082329 0.161730 0.898651 H\n0.722266 0.295600 0.733407 H\n0.187701 0.150291 0.737689 H\n0.806985 0.301918 0.576002 H\n0.272660 0.157996 0.579636 H\n0.291304 0.661611 0.501428 H\n0.619724 0.313041 0.890344 H\n0.578667 0.836735 0.955720 H\n0.031314 0.656378 0.970639 H\n0.665264 0.794744 0.806690 H\n0.128950 0.642877 0.813008 H\n0.746417 0.792193 0.653171 H\n0.211717 0.647207 0.657039 H\n-0.085775 0.821635 0.340039 H\n0.381172 0.676444 0.346029 H\n0.359731 0.173510 0.422663 H\n0.700806 0.465068 0.047911 C\n0.791880 0.600408 0.964898 C\n0.849835 0.387125 0.891806 C\n0.899270 0.567667 0.811352 C\n0.949423 0.374478 0.734669 C\n0.119133 0.395077 0.421122 C\n0.033261 0.381720 0.577674 C\n0.066392 0.580159 0.499372 C\n0.152462 0.601187 0.343850 C\n0.217362 0.417988 0.266017 C\n0.984979 0.567800 0.655563 C\n0.817971 0.157142 0.058875 O\n0.022737 0.520693 0.207237 O\n0.483151 0.146135 0.263178 O\n0.511857 0.659578 0.102465 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.6963753283509073,
"density_atomic": 0.12419674155237982,
"volume": 273.7591950885486,
"volume_molar": 4.848871785786883,
"formula_full": "Zn1 H18 C11 O4",
"formula_reduced": "ZnH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.575701011764706,
"spacegroup": 1
},
{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0429912142632394,
"density_atomic": 0.12805251217473165,
"volume": 265.51607166914414,
"volume_molar": 4.7028681106877475,
"formula_full": "Cd1 H18 C11 O4",
"formula_reduced": "CdH18C11O4",
"formula_anonymous": "AB4C11D18",
"energy_above_hull": 4.563966580882353,
"spacegroup": 1
},
{
"id": "jvasp-20858",
"created_at": "2022-09-04T14:37:18.082888Z",
"updated_at": "2022-09-04T14:37:18.082913Z",
"structure_string": "Na4 Ta8 O22\n1.0\n6.071851 0.004037 11.316960\n2.847315 5.362852 11.316960\n0.006710 0.004037 12.842932\nNa Ta O\n4 8 22\ndirect\n0.833729 0.833731 0.833730 Na\n0.166270 0.166270 0.166270 Na\n0.333730 0.333730 0.333730 Na\n0.666269 0.666271 0.666270 Na\n0.249999 0.613885 0.886116 Ta\n0.113884 0.750000 0.386116 Ta\n0.499999 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.886115 0.250001 0.613884 Ta\n0.386115 0.113885 0.750000 Ta\n0.613883 0.886116 0.250001 Ta\n0.749999 0.386116 0.113885 Ta\n0.501215 0.750001 0.998784 O\n0.593920 0.593921 0.593921 O\n0.906078 0.906080 0.906079 O\n0.406078 0.406079 0.406079 O\n0.093921 0.093921 0.093921 O\n0.747119 0.438934 0.222140 O\n0.498784 0.250000 0.001216 O\n0.250000 0.001216 0.498784 O\n0.001215 0.498784 0.250000 O\n0.247119 0.722140 0.938934 O\n0.938933 0.247121 0.722140 O\n0.722139 0.938934 0.247121 O\n0.777859 0.252881 0.561066 O\n0.561066 0.777860 0.252881 O\n0.252879 0.561067 0.777860 O\n0.752880 0.277860 0.061067 O\n0.061066 0.752880 0.277861 O\n0.277860 0.061067 0.752880 O\n0.222139 0.747120 0.438934 O\n0.438933 0.222141 0.747120 O\n0.998783 0.501217 0.750000 O\n0.749999 0.998784 0.501216 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Ta",
"O"
],
"chemical_system": "Na-O-Ta",
"density": 7.523336457208086,
"density_atomic": 0.08143804120651481,
"volume": 417.4953068159024,
"volume_molar": 7.394751483190446,
"formula_full": "Na4 Ta8 O22",
"formula_reduced": "Na2Ta4O11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 3.655819605882353,
"spacegroup": 167
},
{
"id": "jvasp-31945",
"created_at": "2022-09-04T14:37:07.125231Z",
"updated_at": "2022-09-04T14:37:07.125257Z",
"structure_string": "H16 Pd2 N4 Cl12\n1.0\n6.852939 0.000000 -0.011520\n0.000000 6.846831 0.000000\n-0.006057 0.000000 10.010517\nH Pd N Cl\n16 2 4 12\ndirect\n0.849205 0.522786 0.245341 H\n0.000000 0.000000 0.000000 H\n0.434272 0.056565 0.334174 H\n0.934273 0.443435 0.834174 H\n0.565727 0.943435 0.665826 H\n0.065728 0.556565 0.165826 H\n0.476654 0.849981 0.244379 H\n0.976654 0.650019 0.744379 H\n0.523345 0.150019 0.755621 H\n0.500000 0.500000 0.500000 H\n0.444067 0.067059 0.165112 H\n0.944066 0.432941 0.665112 H\n0.555933 0.932941 0.834889 H\n0.055933 0.567059 0.334889 H\n0.650795 0.022786 0.254659 H\n0.150794 0.477214 0.754659 H\n0.023346 0.349981 0.255621 Pd\n0.349205 0.977214 0.745341 Pd\n0.001278 0.500670 0.749604 N\n0.501279 -0.000670 0.249604 N\n-0.001279 0.499330 0.250397 N\n0.498721 0.000670 0.750397 N\n0.493219 0.495052 0.734723 Cl\n0.237007 0.719844 0.497531 Cl\n0.737007 0.780156 0.997531 Cl\n0.762993 0.280156 0.502469 Cl\n0.262993 0.219844 0.002469 Cl\n0.280407 0.236796 0.495138 Cl\n0.780407 0.263204 0.995138 Cl\n0.719592 0.763204 0.504863 Cl\n0.219592 0.736796 0.004862 Cl\n0.506781 0.504947 0.265278 Cl\n0.006780 0.995052 0.765278 Cl\n0.993219 0.004947 0.234723 Cl\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"Pd",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pd",
"density": 2.5115842562145945,
"density_atomic": 0.07238629975192731,
"volume": 469.7021413792426,
"volume_molar": 8.319448266644764,
"formula_full": "H16 Pd2 N4 Cl12",
"formula_reduced": "H8Pd(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.4092045061764704,
"spacegroup": 1
},
{
"id": "jvasp-25569",
"created_at": "2022-09-04T14:37:45.522975Z",
"updated_at": "2022-09-04T14:37:45.522988Z",
"structure_string": "K8 Ba2 Ge6 O18\n1.0\n7.514592 0.003284 -0.050505\n-2.794506 6.975660 -0.050505\n-0.008896 -0.013154 11.440485\nK Ba Ge O\n8 2 6 18\ndirect\n0.842277 0.706774 0.749035 K\n0.056490 0.943510 -0.000000 K\n0.293226 0.157722 0.250965 K\n0.565663 0.434336 -0.000000 K\n0.586282 0.413717 0.500000 K\n0.418280 0.686116 0.254840 K\n0.996396 0.003603 0.500000 K\n0.313883 0.581720 0.745159 K\n0.801247 0.183552 0.224699 Ba\n0.816446 0.198752 0.775300 Ba\n0.101337 0.505989 0.032356 Ge\n0.488143 0.911143 0.522401 Ge\n0.494010 0.898663 0.967644 Ge\n0.886845 0.666339 0.259219 Ge\n0.333660 0.113154 0.740780 Ge\n0.088857 0.511856 0.477598 Ge\n0.108988 0.287383 0.075213 O\n0.712616 0.891012 0.924786 O\n0.483745 0.055169 0.078617 O\n0.974374 0.459994 0.612829 O\n0.093042 0.328436 0.384377 O\n0.671563 0.906958 0.615622 O\n0.660093 0.480513 0.246145 O\n0.374120 0.935913 0.834441 O\n0.345384 0.654615 0.500000 O\n0.064087 0.625879 0.165559 O\n0.944830 0.516255 0.921383 O\n0.350805 0.649194 -0.000000 O\n0.335694 0.021651 0.592361 O\n0.099552 0.094500 0.761720 O\n0.905500 0.900447 0.238279 O\n0.540005 0.025625 0.387171 O\n0.978348 0.664306 0.407639 O\n0.519486 0.339907 0.753854 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-K-O",
"density": 3.6302551046522535,
"density_atomic": 0.05668589024288368,
"volume": 599.796525278499,
"volume_molar": 10.623703242900056,
"formula_full": "K8 Ba2 Ge6 O18",
"formula_reduced": "K4Ba(GeO3)3",
"formula_anonymous": "AB3C4D9",
"energy_above_hull": 1.3627863129411764,
"spacegroup": 5
},
{
"id": "jvasp-25148",
"created_at": "2022-09-04T14:37:44.905592Z",
"updated_at": "2022-09-04T14:37:44.905619Z",
"structure_string": "Si34\n1.0\n9.092536 0.000000 5.249579\n3.030846 8.572525 5.249579\n0.000000 0.000000 10.499156\nSi\n34\ndirect\n0.875001 0.875000 0.875000 Si\n0.739186 0.504410 0.128203 Si\n0.871797 0.260814 0.871797 Si\n0.260815 0.871797 0.871797 Si\n0.871798 0.871797 0.260814 Si\n0.871798 0.871797 0.495591 Si\n0.871797 0.495591 0.260814 Si\n0.495591 0.871797 0.260814 Si\n0.128203 0.504410 0.128203 Si\n0.128203 0.739186 0.504409 Si\n0.739186 0.128203 0.504409 Si\n0.504410 0.128203 0.128203 Si\n0.128203 0.504410 0.739186 Si\n0.504410 0.128203 0.739186 Si\n0.128203 0.739186 0.128203 Si\n0.739186 0.128203 0.128203 Si\n0.495591 0.260814 0.871797 Si\n0.260815 0.495591 0.871797 Si\n0.125000 0.125000 0.125000 Si\n0.762719 0.762718 0.762718 Si\n0.237282 0.237282 0.788154 Si\n0.788154 0.237282 0.237282 Si\n0.237282 0.788154 0.237282 Si\n0.211846 0.762718 0.762718 Si\n0.504410 0.739186 0.128203 Si\n0.762718 0.211846 0.762718 Si\n0.237282 0.237282 0.237282 Si\n0.128203 0.128203 0.739186 Si\n0.871797 0.260814 0.495591 Si\n0.495591 0.871797 0.871797 Si\n0.871797 0.495591 0.871797 Si\n0.260815 0.871797 0.495591 Si\n0.762719 0.762718 0.211846 Si\n0.128203 0.128203 0.504409 Si\n",
"nsites": 34,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9375904989619686,
"density_atomic": 0.04154614560545468,
"volume": 818.3671314033057,
"volume_molar": 14.495064878435658,
"formula_full": "Si34",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy_above_hull": 0.3911500000000001,
"spacegroup": 227
},
{
"id": "jvasp-97439",
"created_at": "2022-09-04T14:38:17.650273Z",
"updated_at": "2022-09-04T14:38:17.650283Z",
"structure_string": "Na6 Fe10 O18\n1.0\n5.250132 0.003284 -0.041156\n-0.063562 9.008226 0.926916\n0.005780 0.027811 9.055968\nNa Fe O\n6 10 18\ndirect\n0.725883 0.681529 0.840310 Na\n0.774117 0.159690 0.318471 Na\n0.274117 0.318471 0.159690 Na\n0.225883 0.840310 0.681529 Na\n0.750000 0.407375 0.592624 Na\n0.250000 0.592625 0.407376 Na\n0.250000 0.067066 0.932935 Fe\n0.750000 0.932934 0.067066 Fe\n0.280863 0.979590 0.299280 Fe\n0.219137 0.700721 0.020410 Fe\n0.719137 0.020410 0.700720 Fe\n0.224303 0.202050 0.564780 Fe\n0.275697 0.435221 0.797950 Fe\n0.775697 0.797950 0.435221 Fe\n0.724303 0.564779 0.202050 Fe\n0.780863 0.299279 0.979590 Fe\n0.667344 0.834033 0.624529 O\n0.078682 0.026656 0.134795 O\n0.421318 0.865205 0.973345 O\n0.921318 0.973344 0.865205 O\n0.578682 0.134795 0.026656 O\n0.332656 0.165967 0.375471 O\n0.167344 0.624529 0.834033 O\n0.832656 0.375471 0.165967 O\n0.875964 0.729827 0.085004 O\n0.368692 0.566360 0.165194 O\n0.868692 0.165193 0.566360 O\n0.631308 0.433640 0.834806 O\n0.375964 0.085004 0.729827 O\n0.124036 0.270173 0.914996 O\n0.624036 0.914996 0.270173 O\n0.750000 0.594430 0.405570 O\n0.131308 0.834807 0.433641 O\n0.250000 0.405570 0.594430 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.817680808510634,
"density_atomic": 0.0794086141326346,
"volume": 428.1651351226265,
"volume_molar": 7.583737388920226,
"formula_full": "Na6 Fe10 O18",
"formula_reduced": "Na3Fe5O9",
"formula_anonymous": "A3B5C9",
"energy_above_hull": 2.618509764705882,
"spacegroup": 15
},
{
"id": "jvasp-29479",
"created_at": "2022-09-04T14:38:29.496463Z",
"updated_at": "2022-09-04T14:38:29.496485Z",
"structure_string": "V8 S18 Br8\n1.0\n7.064086 0.000000 -0.000000\n0.000000 10.812747 0.000000\n-0.000000 -0.000000 10.812747\nV S Br\n8 18 8\ndirect\n0.365691 0.887429 0.887429 V\n0.634310 0.387429 0.387429 V\n0.365691 0.612572 0.612572 V\n0.634310 0.112572 0.387429 V\n0.634310 0.387429 0.112572 V\n0.365691 0.612572 0.887429 V\n0.365691 0.887429 0.612572 V\n0.634310 0.112572 0.112572 V\n0.619141 0.560890 0.250000 S\n0.483818 0.250000 0.250000 S\n0.380859 0.439111 0.750000 S\n0.868801 0.467157 0.250000 S\n0.619141 0.939111 0.250000 S\n0.868801 0.250000 0.467157 S\n0.131199 0.532843 0.750000 S\n0.131199 0.967157 0.750000 S\n0.619141 0.250000 0.560890 S\n0.380859 0.060889 0.750000 S\n0.131199 0.750000 0.532843 S\n0.516182 0.750000 0.750000 S\n0.131199 0.750000 0.967157 S\n0.868801 0.250000 0.032843 S\n0.619141 0.250000 0.939111 S\n0.380859 0.750000 0.439111 S\n0.380859 0.750000 0.060889 S\n0.868801 0.032843 0.250000 S\n0.716687 0.555172 0.555172 Br\n0.283313 0.444829 0.055171 Br\n0.716687 0.944829 0.944829 Br\n0.283313 0.055171 0.055171 Br\n0.283313 0.055171 0.444829 Br\n0.716687 0.944829 0.555172 Br\n0.716687 0.555172 0.944829 Br\n0.283313 0.444829 0.444829 Br\n",
"nsites": 34,
"nelements": 3,
"elements": [
"V",
"S",
"Br"
],
"chemical_system": "Br-S-V",
"density": 3.2650468068946545,
"density_atomic": 0.04116715518245851,
"volume": 825.9011303867685,
"volume_molar": 14.628508414800685,
"formula_full": "V8 S18 Br8",
"formula_reduced": "V4S9Br4",
"formula_anonymous": "A4B4C9",
"energy_above_hull": 2.4703384247058824,
"spacegroup": 129
},
{
"id": "jvasp-22980",
"created_at": "2022-09-04T14:37:33.789388Z",
"updated_at": "2022-09-04T14:37:33.789409Z",
"structure_string": "Nb4 Tl8 S22\n1.0\n-7.874972 0.062233 -0.027732\n0.697988 8.886117 0.022183\n-0.230489 -4.017400 -12.713129\nNb Tl S\n4 8 22\ndirect\n0.119176 0.635080 0.304200 Nb\n0.880824 0.364921 0.695801 Nb\n0.333582 0.894892 0.189865 Nb\n0.666418 0.105108 0.810135 Nb\n0.935697 0.761470 0.022654 Tl\n0.778532 0.967993 0.428882 Tl\n0.221468 0.032007 0.571118 Tl\n0.064302 0.238530 0.977346 Tl\n0.497958 0.716878 0.883304 Tl\n0.750737 0.421511 0.418761 Tl\n0.249263 0.578489 0.581239 Tl\n0.502041 0.283122 0.116696 Tl\n0.638573 0.854099 0.664902 S\n0.034030 0.870743 0.253352 S\n0.965970 0.129257 0.746648 S\n0.273865 0.601360 0.109495 S\n0.726135 0.398640 0.890505 S\n0.470678 0.316219 0.882124 S\n0.529322 0.683781 0.117876 S\n0.270604 0.963278 0.042303 S\n0.729396 0.036722 0.957697 S\n0.361427 0.145901 0.335098 S\n0.041510 0.347742 0.243786 S\n0.397762 0.562661 0.348818 S\n0.885210 0.485608 0.185976 S\n0.114790 0.514392 0.814024 S\n0.958489 0.652258 0.756214 S\n0.589877 0.078156 0.255260 S\n0.392648 0.804550 0.370720 S\n0.607351 0.195450 0.629280 S\n0.989290 0.709595 0.467938 S\n0.010710 0.290405 0.532062 S\n0.602238 0.437339 0.651182 S\n0.410123 0.921844 0.744740 S\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"S"
],
"chemical_system": "Nb-S-Tl",
"density": 5.062997916030318,
"density_atomic": 0.038223315873925405,
"volume": 889.5094322047972,
"volume_molar": 15.755150023779311,
"formula_full": "Nb4 Tl8 S22",
"formula_reduced": "Nb2Tl4S11",
"formula_anonymous": "A2B4C11",
"energy_above_hull": 2.119659952941176,
"spacegroup": 2
},
{
"id": "jvasp-23321",
"created_at": "2022-09-04T14:37:33.456231Z",
"updated_at": "2022-09-04T14:37:33.456256Z",
"structure_string": "Yb4 Be4 Si4 Ni2 O20\n1.0\n0.000000 4.581494 -0.050595\n7.460362 0.000000 0.000000\n0.000000 -0.001307 -10.057220\nYb Be Si Ni O\n4 4 4 2 20\ndirect\n0.996866 0.394623 0.170540 Yb\n0.003133 0.894623 0.329460 Yb\n0.003133 0.605377 0.829460 Yb\n0.996865 0.105377 0.670540 Yb\n0.447237 0.911763 0.845669 Be\n0.552761 0.088237 0.154332 Be\n0.447238 0.588237 0.345669 Be\n0.552761 0.411763 0.654332 Be\n0.514829 0.780483 0.580679 Si\n0.485169 0.280483 0.919321 Si\n0.485169 0.219517 0.419321 Si\n0.514830 0.719516 0.080679 Si\n-0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.253890 0.422838 0.975016 O\n0.720240 0.196504 0.030634 O\n0.279759 0.696504 0.469366 O\n0.279758 0.803495 0.969366 O\n0.720240 0.303496 0.530634 O\n0.253891 0.077161 0.475016 O\n0.746108 0.577161 0.024984 O\n0.746108 0.922838 0.524984 O\n0.791497 0.586295 0.349862 O\n0.725065 0.604420 0.627282 O\n0.208502 0.086295 0.150139 O\n0.208501 0.413705 0.650139 O\n0.319964 0.669452 0.211622 O\n0.680034 0.169452 0.288379 O\n0.274933 0.104420 0.872719 O\n0.680034 0.330548 0.788379 O\n0.725065 0.895580 0.127282 O\n0.274934 0.395580 0.372719 O\n0.791497 0.913705 0.849862 O\n0.319964 0.830548 0.711622 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Yb",
"Be",
"Si",
"Ni",
"O"
],
"chemical_system": "Be-Ni-O-Si-Yb",
"density": 6.173181501798684,
"density_atomic": 0.09890843266932835,
"volume": 343.75228767064925,
"volume_molar": 6.088601949778419,
"formula_full": "Yb4 Be4 Si4 Ni2 O20",
"formula_reduced": "Yb2Be2Si2NiO10",
"formula_anonymous": "AB2C2D2E10",
"energy_above_hull": 2.304238717647059,
"spacegroup": 14
}
]
}