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{
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"results": [
{
"id": "jvasp-34125",
"created_at": "2022-09-04T14:38:36.640666Z",
"updated_at": "2022-09-04T14:38:36.640694Z",
"structure_string": "Te10 Mo8 S6\n1.0\n0.352119 5.898367 -0.000172\n-0.000233 0.000420 -14.042615\n-6.799753 0.392086 -0.000142\nTe Mo S\n10 8 6\ndirect\n0.650502 0.885298 0.980877 Te\n0.849711 0.116879 0.770765 Te\n0.650333 0.616862 0.479258 Te\n0.655335 0.876616 0.487583 Te\n0.844641 0.376643 0.762395 Te\n0.156425 0.608961 0.739013 Te\n0.347291 0.386321 0.018537 Te\n0.343608 0.108978 0.511011 Te\n0.152670 0.886297 0.231437 Te\n0.849464 0.385323 0.269092 Te\n0.306458 0.747924 0.484025 Mo\n0.674960 0.248273 0.025857 Mo\n0.825047 0.748252 0.224141 Mo\n0.675814 0.245531 0.505884 Mo\n0.824182 0.745508 0.744116 Mo\n0.193545 0.247946 0.765971 Mo\n0.321316 0.747574 0.985095 Mo\n0.178687 0.247597 0.264910 Mo\n0.152851 0.644484 0.230753 S\n0.651768 0.642946 0.987282 S\n0.848269 0.142966 0.262734 S\n0.348329 0.349173 0.513027 S\n0.151636 0.849143 0.736959 S\n0.347175 0.144506 0.019266 S\n",
"nsites": 24,
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"elements": [
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"Mo",
"S"
],
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"density": 6.569587536714635,
"density_atomic": 0.04246644728445348,
"volume": 565.1520561454207,
"volume_molar": 14.180938470463111,
"formula_full": "Te10 Mo8 S6",
"formula_reduced": "Te5Mo4S3",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 3.436336036111111,
"spacegroup": 4
},
{
"id": "jvasp-88588",
"created_at": "2022-09-04T14:35:43.890199Z",
"updated_at": "2022-09-04T14:35:43.890219Z",
"structure_string": "K6 Sb2 N6 O18 F6\n1.0\n7.163234 0.000000 -0.000000\n-0.000000 8.805638 -1.694284\n0.000000 -0.029555 8.967105\nK Sb N O F\n6 2 6 18 6\ndirect\n0.777069 0.029561 0.383429 K\n0.277070 0.970439 0.616572 K\n0.277070 0.383429 0.029561 K\n-0.011187 0.398198 0.601802 K\n0.488813 0.601802 0.398199 K\n0.777069 0.616571 0.970440 K\n0.843082 0.129053 0.870947 Sb\n0.343082 0.870947 0.129054 Sb\n0.979203 0.694449 0.305552 N\n0.479204 0.305551 0.694449 N\n0.757460 0.316975 0.207919 N\n0.257460 0.683024 0.792082 N\n0.757460 0.792081 0.683025 N\n0.257460 0.207919 0.316976 N\n0.751545 0.650333 0.639973 O\n0.808160 0.719465 0.280535 O\n0.064068 0.779881 0.412924 O\n0.154402 0.625275 0.879183 O\n0.751545 0.360027 0.349667 O\n0.251545 0.639973 0.650334 O\n0.308160 0.280534 0.719466 O\n0.871913 0.848324 0.790736 O\n0.564068 0.412923 0.779882 O\n0.871913 0.209265 0.151676 O\n0.654402 0.374724 0.120818 O\n0.654402 0.879183 0.625276 O\n0.371914 0.151676 0.209265 O\n0.154402 0.120817 0.374724 O\n0.251545 0.349667 0.360028 O\n0.371914 0.790735 0.848324 O\n0.564068 0.220119 0.587077 O\n0.064068 0.587076 0.220119 O\n0.445787 0.658327 0.110170 F\n0.098647 0.074647 0.925353 F\n0.598646 0.925353 0.074648 F\n0.945787 0.341673 0.889831 F\n0.445787 0.889830 0.341674 F\n0.945787 0.110169 0.658327 F\n",
"nsites": 38,
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"elements": [
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"Sb",
"N",
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],
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"density_atomic": 0.06722593919025222,
"volume": 565.2580009698104,
"volume_molar": 8.958061177780039,
"formula_full": "K6 Sb2 N6 O18 F6",
"formula_reduced": "K3SbN3(O3F)3",
"formula_anonymous": "AB3C3D3E9",
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"spacegroup": 36
},
{
"id": "jvasp-1100",
"created_at": "2022-09-04T14:37:14.535414Z",
"updated_at": "2022-09-04T14:37:14.535434Z",
"structure_string": "Sb8 Se12\n1.0\n4.041452 0.000000 0.000000\n0.000000 11.596570 0.000000\n0.000000 0.000000 12.061102\nSb Se\n8 12\ndirect\n0.750000 0.039756 0.146774 Sb\n0.250000 0.960244 0.853225 Sb\n0.250000 0.539756 0.353226 Sb\n0.750000 0.460244 0.646774 Sb\n0.250000 0.329858 0.026160 Sb\n0.750000 0.670142 0.973840 Sb\n0.750000 0.829858 0.473840 Sb\n0.250000 0.170142 0.526160 Sb\n0.250000 0.947336 0.371883 Se\n0.750000 0.052664 0.628116 Se\n0.250000 0.304277 0.712554 Se\n0.750000 0.695723 0.287445 Se\n0.750000 0.804277 0.787445 Se\n0.250000 0.868416 0.053756 Se\n0.750000 0.368416 0.446244 Se\n0.250000 0.631584 0.553756 Se\n0.250000 0.552664 0.871883 Se\n0.750000 0.131584 0.946244 Se\n0.250000 0.195723 0.212554 Se\n0.750000 0.447336 0.128116 Se\n",
"nsites": 20,
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"elements": [
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"Se"
],
"chemical_system": "Sb-Se",
"density": 5.644924248228103,
"density_atomic": 0.03538148252926166,
"volume": 565.2674385099419,
"volume_molar": 17.020600408757574,
"formula_full": "Sb8 Se12",
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"formula_anonymous": "A2B3",
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"spacegroup": 62
},
{
"id": "jvasp-18993",
"created_at": "2022-09-04T14:37:06.454255Z",
"updated_at": "2022-09-04T14:37:06.454276Z",
"structure_string": "Sb8 Se12\n1.0\n4.041452 -0.000000 0.000000\n0.000000 11.596570 0.000000\n0.000000 0.000000 12.061102\nSb Se\n8 12\ndirect\n0.750000 0.039756 0.146774 Sb\n0.250000 0.960244 0.853225 Sb\n0.250000 0.539756 0.353226 Sb\n0.750000 0.460244 0.646774 Sb\n0.250000 0.329858 0.026160 Sb\n0.750000 0.670142 0.973840 Sb\n0.750000 0.829858 0.473840 Sb\n0.250000 0.170142 0.526160 Sb\n0.250000 0.947336 0.371883 Se\n0.750000 0.052664 0.628116 Se\n0.250000 0.304277 0.712554 Se\n0.750000 0.695723 0.287445 Se\n0.750000 0.804277 0.787445 Se\n0.250000 0.868416 0.053756 Se\n0.750000 0.368416 0.446244 Se\n0.250000 0.631584 0.553756 Se\n0.250000 0.552664 0.871883 Se\n0.750000 0.131584 0.946244 Se\n0.250000 0.195723 0.212554 Se\n0.750000 0.447336 0.128116 Se\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.03538148252926166,
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"formula_full": "Sb8 Se12",
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"formula_anonymous": "A2B3",
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"spacegroup": 62
},
{
"id": "jvasp-32759",
"created_at": "2022-09-04T14:37:30.581750Z",
"updated_at": "2022-09-04T14:37:30.581766Z",
"structure_string": "Bi8 Br8\n1.0\n4.260515 0.000012 0.482609\n2.106291 6.754354 0.453266\n-0.067624 0.079003 19.638013\nBi Br\n8 8\ndirect\n0.831462 0.340808 0.996260 Bi\n0.168538 0.659191 0.003740 Bi\n0.827814 0.839772 0.504600 Bi\n0.794873 0.257677 0.152607 Bi\n0.205128 0.742321 0.847393 Bi\n0.172186 0.160227 0.495400 Bi\n0.930107 0.791982 0.347777 Bi\n0.069893 0.208017 0.652223 Bi\n0.862545 0.460959 0.813918 Br\n0.561626 0.501642 0.375067 Br\n0.548033 0.021031 0.882864 Br\n0.451968 0.978968 0.117136 Br\n0.438374 0.498357 0.624933 Br\n0.304656 0.077781 0.312897 Br\n0.695344 0.922218 0.687104 Br\n0.137455 0.539039 0.186082 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 6.789006715500562,
"density_atomic": 0.028304992637510653,
"volume": 565.2713005406794,
"volume_molar": 21.27589587152647,
"formula_full": "Bi8 Br8",
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"formula_anonymous": "AB",
"energy_above_hull": 0.0457414333333332,
"spacegroup": 12
},
{
"id": "jvasp-33905",
"created_at": "2022-09-04T14:38:32.533182Z",
"updated_at": "2022-09-04T14:38:32.533206Z",
"structure_string": "Te8 Mo8 S8\n1.0\n-1.855841 -2.822378 0.000235\n0.000076 0.001164 14.558487\n-7.749148 9.138150 -0.001826\nTe Mo S\n8 8 8\ndirect\n0.703260 0.106381 0.703304 Te\n0.073343 0.886244 0.573310 Te\n0.926654 0.113759 0.426686 Te\n0.426690 0.386249 0.926722 Te\n0.573315 0.613755 0.073282 Te\n0.296741 0.893622 0.296697 Te\n0.203296 0.393631 0.203340 Te\n0.796703 0.606372 0.796658 Te\n0.357540 0.250846 0.357575 Mo\n0.642454 0.749153 0.642418 Mo\n0.857548 0.249155 0.857583 Mo\n0.892482 0.764213 0.392437 Mo\n0.107516 0.235788 0.607560 Mo\n0.392480 0.735780 0.892435 Mo\n0.607522 0.264220 0.107566 Mo\n0.142459 0.750844 0.142423 Mo\n0.182241 0.160313 0.182286 S\n0.450641 0.153925 0.950677 S\n0.049337 0.653923 0.549301 S\n0.950661 0.346076 0.450696 S\n0.682273 0.339688 0.682318 S\n0.817753 0.839683 0.817707 S\n0.317729 0.660309 0.317683 S\n0.549365 0.846072 0.049328 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.006549140958763,
"density_atomic": 0.04245490239378469,
"volume": 565.3057396620832,
"volume_molar": 14.184794736170748,
"formula_full": "Te8 Mo8 S8",
"formula_reduced": "TeMoS",
"formula_anonymous": "ABC",
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"spacegroup": 55
},
{
"id": "jvasp-34078",
"created_at": "2022-09-04T14:38:30.375660Z",
"updated_at": "2022-09-04T14:38:30.375689Z",
"structure_string": "Te10 Mo8 S6\n1.0\n3.063964 -6.100346 -0.079015\n-5.276298 -2.643935 -0.058624\n1.820604 2.629028 -13.989307\nTe Mo S\n10 8 6\ndirect\n0.903067 0.481696 0.612459 Te\n0.047693 0.399992 0.119684 Te\n0.457446 0.608421 0.889977 Te\n0.097010 0.514933 0.378861 Te\n0.785902 0.890357 0.113184 Te\n0.158926 0.984194 0.617350 Te\n0.205070 0.101086 0.882347 Te\n0.650631 0.984703 0.618251 Te\n0.711400 0.105297 0.882184 Te\n0.594437 0.517748 0.387361 Te\n0.430933 0.221082 0.751509 Mo\n0.809226 0.286173 0.248868 Mo\n0.680377 0.701897 0.750772 Mo\n0.328388 0.274057 0.249581 Mo\n0.181775 0.701714 0.749826 Mo\n0.076450 0.806084 0.249746 Mo\n0.932056 0.218073 0.749340 Mo\n0.560947 0.790486 0.250353 Mo\n0.300931 0.904538 0.140593 S\n0.952247 0.590694 0.852909 S\n0.544509 0.410244 0.146165 S\n0.342798 0.005993 0.359562 S\n0.837062 0.002527 0.351789 S\n0.410706 0.498029 0.647335 S\n",
"nsites": 24,
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"elements": [
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"Mo",
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],
"chemical_system": "Mo-S-Te",
"density": 6.566212404207357,
"density_atomic": 0.0424446301024923,
"volume": 565.442552851715,
"volume_molar": 14.188227687361533,
"formula_full": "Te10 Mo8 S6",
"formula_reduced": "Te5Mo4S3",
"formula_anonymous": "A3B4C5",
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"spacegroup": 1
},
{
"id": "jvasp-23148",
"created_at": "2022-09-04T14:37:41.605584Z",
"updated_at": "2022-09-04T14:37:41.605609Z",
"structure_string": "Ba6 Sn10\n1.0\n7.167747 0.002738 -0.000000\n-1.423495 7.024975 0.000000\n-0.000000 -0.000000 11.229393\nBa Sn\n6 10\ndirect\n0.706351 0.293649 0.500000 Ba\n0.293648 0.706351 0.000000 Ba\n0.293648 0.706351 0.500000 Ba\n0.706351 0.293649 0.000000 Ba\n0.853696 0.853696 0.750000 Ba\n0.146304 0.146304 0.250000 Ba\n0.804785 0.804785 0.440315 Sn\n0.195215 0.195215 0.940315 Sn\n0.804785 0.804785 0.059684 Sn\n0.195215 0.195215 0.559684 Sn\n0.020150 0.407677 0.750000 Sn\n0.979850 0.592323 0.250000 Sn\n0.547251 0.547251 0.250000 Sn\n0.452749 0.452748 0.750000 Sn\n0.592323 0.979850 0.250000 Sn\n0.407677 0.020150 0.750000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.90550729954031,
"density_atomic": 0.028294539883368545,
"volume": 565.4801267648377,
"volume_molar": 21.283755752253096,
"formula_full": "Ba6 Sn10",
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"formula_anonymous": "A3B5",
"energy_above_hull": 0.356886675,
"spacegroup": 63
},
{
"id": "jvasp-34072",
"created_at": "2022-09-04T14:38:35.696197Z",
"updated_at": "2022-09-04T14:38:35.696215Z",
"structure_string": "Te10 Mo8 S6\n1.0\n3.064632 -6.100563 0.046254\n-5.275587 -2.642209 0.062142\n1.965108 3.004454 -14.084240\nTe Mo S\n10 8 6\ndirect\n0.615563 0.531396 0.389992 Te\n0.392784 0.473929 0.612605 Te\n0.783006 0.881911 0.117601 Te\n0.132853 0.969936 0.619749 Te\n0.212713 0.114691 0.878820 Te\n0.864131 0.031103 0.382099 Te\n0.292095 0.882930 0.118001 Te\n0.711034 0.120547 0.887342 Te\n0.357673 0.026710 0.382349 Te\n0.037415 0.379640 0.112541 Te\n0.434193 0.213535 0.747650 Mo\n0.823759 0.297822 0.249711 Mo\n0.683168 0.710423 0.750358 Mo\n0.325831 0.298052 0.250917 Mo\n0.168084 0.694146 0.749698 Mo\n0.073741 0.780781 0.249229 Mo\n0.916102 0.225776 0.750830 Mo\n0.575093 0.779902 0.251582 Mo\n0.102812 0.512045 0.352818 S\n0.891130 0.485220 0.641225 S\n0.545513 0.398482 0.147373 S\n0.651045 0.986239 0.646229 S\n0.455981 0.599717 0.851429 S\n0.954281 0.605072 0.859856 S\n",
"nsites": 24,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.565272886054422,
"density_atomic": 0.04243855696656232,
"volume": 565.5234700583668,
"volume_molar": 14.190258082396378,
"formula_full": "Te10 Mo8 S6",
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"formula_anonymous": "A3B4C5",
"energy_above_hull": 3.436570202777778,
"spacegroup": 1
},
{
"id": "jvasp-54589",
"created_at": "2022-09-04T14:37:08.763276Z",
"updated_at": "2022-09-04T14:37:08.763288Z",
"structure_string": "Mn8 Ge4 S16\n1.0\n6.065813 -0.000648 -0.001852\n0.000803 7.370538 -0.000417\n0.003805 0.000680 12.655859\nMn Ge S\n8 4 16\ndirect\n0.492958 0.749986 0.230987 Mn\n0.007057 0.750026 0.730984 Mn\n0.507093 0.249980 0.769012 Mn\n0.499917 0.000019 0.499996 Mn\n0.992892 0.250020 0.269009 Mn\n0.000100 0.999945 0.000021 Mn\n0.000080 0.499973 -0.000006 Mn\n0.499901 0.500050 0.500016 Mn\n0.417406 0.249983 0.089193 Ge\n0.582696 0.749976 0.910811 Ge\n0.917291 0.750018 0.410809 Ge\n0.082603 0.250027 0.589188 Ge\n0.246282 0.488538 0.167931 S\n0.746340 0.749965 0.072979 S\n0.753777 0.511415 0.832067 S\n0.786832 0.249972 0.092064 S\n0.253730 0.488557 0.667948 S\n0.246227 0.250034 0.427016 S\n0.713179 0.250024 0.592058 S\n0.253762 0.249966 0.927024 S\n0.753779 0.988546 0.832074 S\n0.246288 0.011445 0.167947 S\n0.286716 0.750024 0.407914 S\n0.213272 0.749975 0.907912 S\n0.746202 0.988571 0.332059 S\n0.253734 0.011483 0.667935 S\n0.746199 0.511453 0.332069 S\n0.753667 0.750030 0.572981 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.648184603046436,
"density_atomic": 0.04948552137303058,
"volume": 565.8220672048914,
"volume_molar": 12.169500477935841,
"formula_full": "Mn8 Ge4 S16",
"formula_reduced": "Mn2GeS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-98073",
"created_at": "2022-09-04T14:35:59.025824Z",
"updated_at": "2022-09-04T14:35:59.025838Z",
"structure_string": "Pt4 C4 I8 O4\n1.0\n6.659706 -0.018218 -1.765702\n-1.569213 6.567447 -1.369646\n0.026379 0.151458 12.899424\nPt C I O\n4 4 8 4\ndirect\n0.811098 0.092079 0.080046 Pt\n0.188903 0.907921 0.919954 Pt\n0.512034 0.731052 0.419954 Pt\n0.487967 0.268948 0.580046 Pt\n0.702721 0.571202 0.411985 C\n0.659217 0.290736 0.088015 C\n0.340784 0.709265 0.911985 C\n0.297280 0.428799 0.588015 C\n0.771520 0.050058 0.576207 I\n0.973852 0.195313 0.923793 I\n0.339559 0.048091 0.770699 I\n0.777393 0.568859 0.729301 I\n0.228481 0.949942 0.423793 I\n0.660443 0.951909 0.229301 I\n0.222609 0.431141 0.270699 I\n0.026150 0.804688 0.076207 I\n0.566703 0.414193 0.096220 O\n0.433299 0.585808 0.903779 O\n0.182028 0.529519 0.596220 O\n0.817973 0.470482 0.403780 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "C-I-O-Pt",
"density": 5.597327097787995,
"density_atomic": 0.03534040344373808,
"volume": 565.9244957924716,
"volume_molar": 17.04038486597146,
"formula_full": "Pt4 C4 I8 O4",
"formula_reduced": "PtCI2O",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.14358949,
"spacegroup": 15
},
{
"id": "jvasp-98665",
"created_at": "2022-09-04T14:36:11.402084Z",
"updated_at": "2022-09-04T14:36:11.402108Z",
"structure_string": "Na8 Mg4 In4 F28\n1.0\n7.337701 0.000000 0.000000\n-0.000000 7.505257 0.000000\n0.000000 0.000000 10.276654\nNa Mg In F\n8 4 4 28\ndirect\n0.250000 0.255774 0.277889 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.750000 0.744226 0.722110 Na\n0.750000 0.755775 0.222111 Na\n0.250000 0.244226 0.777889 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.250000 0.716965 0.760405 In\n0.250000 0.783035 0.260405 In\n0.750000 0.216965 0.739595 In\n0.750000 0.283035 0.239595 In\n0.250000 0.470436 0.940921 F\n0.750000 0.529564 0.059079 F\n0.750000 0.970437 0.559079 F\n0.250000 0.029564 0.440921 F\n0.250000 0.483521 0.650827 F\n0.750000 0.516479 0.349172 F\n0.445865 0.706858 0.115358 F\n0.250000 0.962189 0.859692 F\n0.945865 0.293142 0.884642 F\n0.554135 0.206858 0.384642 F\n0.054135 0.793143 0.615358 F\n0.554135 0.293142 0.884642 F\n0.054135 0.706858 0.115358 F\n0.445865 0.793143 0.615358 F\n0.945865 0.206858 0.384642 F\n0.492522 0.324447 0.144644 F\n0.250000 0.016479 0.150827 F\n-0.007478 0.675553 0.855356 F\n0.007478 0.175553 0.644644 F\n0.507478 0.675553 0.855356 F\n0.007478 0.324447 0.144644 F\n0.492522 0.175553 0.644644 F\n-0.007478 0.824447 0.355356 F\n0.250000 0.537811 0.359693 F\n0.750000 0.462189 0.640307 F\n0.750000 0.037811 0.140307 F\n0.507478 0.824447 0.355356 F\n0.750000 -0.016479 0.849172 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Mg",
"In",
"F"
],
"chemical_system": "F-In-Mg-Na",
"density": 3.7332205618016197,
"density_atomic": 0.07774551819431916,
"volume": 565.9490221677507,
"volume_molar": 7.745965169269444,
"formula_full": "Na8 Mg4 In4 F28",
"formula_reduced": "Na2MgInF7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 0.0,
"spacegroup": 62
}
]
}