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{
"id": "jvasp-29141",
"created_at": "2022-09-04T14:37:36.187991Z",
"updated_at": "2022-09-04T14:37:36.188015Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n3.407850 0.000000 0.000000\n-1.703924 2.951152 0.005223\n-0.000000 -0.050083 27.130330\nTe Mo Se S\n4 4 2 2\ndirect\n0.332878 0.665756 0.812388 Te\n0.666909 0.333815 -0.056389 Te\n0.666959 0.333914 0.081919 Te\n0.332844 0.665685 0.674126 Te\n0.333588 0.667176 0.012734 Mo\n0.333715 0.667428 0.489118 Mo\n0.666492 0.332982 0.257802 Mo\n0.666205 0.332409 0.743259 Mo\n0.667043 0.334083 0.428407 Se\n0.667070 0.334138 0.549821 Se\n0.333164 0.666328 0.313089 S\n0.333142 0.666285 0.202475 S\n",
"nsites": 12,
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{
"id": "jvasp-28739",
"created_at": "2022-09-04T14:37:53.801139Z",
"updated_at": "2022-09-04T14:37:53.801173Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349620 -0.000010 -0.001784\n-1.674820 2.900864 0.002466\n0.012656 -0.015812 26.560376\nTe Mo Se S\n2 4 4 2\ndirect\n0.332527 0.666185 0.827015 Te\n0.332393 0.666099 0.683835 Te\n0.333967 0.667296 0.007974 Mo\n0.332759 0.665948 0.493302 Mo\n0.667483 0.333947 0.246239 Mo\n0.665801 0.332808 0.755399 Mo\n0.334187 0.667302 0.308941 Se\n0.666055 0.332592 0.430561 Se\n0.666139 0.332644 0.556038 Se\n0.334098 0.667254 0.183514 Se\n0.667250 0.333926 0.950846 S\n0.667346 0.333995 0.065086 S\n",
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"formula_full": "Te2 Mo4 Se4 S2",
"formula_reduced": "TeMo2Se2S",
"formula_anonymous": "ABC2D2",
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"spacegroup": 156
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{
"id": "jvasp-28563",
"created_at": "2022-09-04T14:38:06.182350Z",
"updated_at": "2022-09-04T14:38:06.182376Z",
"structure_string": "Te2 Mo3 Se2 S2\n1.0\n3.358007 -0.000003 -0.000001\n-1.679006 2.896094 0.265089\n-0.000003 2.039330 20.427738\nTe Mo Se S\n2 3 2 2\ndirect\n0.726616 0.453230 0.592017 Te\n0.600607 0.201214 0.780268 Te\n0.439592 0.879186 0.020606 Mo\n0.330309 0.660617 0.686129 Mo\n0.563397 0.126793 0.334248 Mo\n0.174876 0.349754 0.416697 Se\n0.285338 0.570677 0.251693 Se\n0.823228 0.646455 -0.054544 S\n0.722638 0.445274 0.095727 S\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Mo",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te",
"density": 6.453907568975825,
"density_atomic": 0.045720922087194485,
"volume": 196.8464236752723,
"volume_molar": 13.171520794167625,
"formula_full": "Te2 Mo3 Se2 S2",
"formula_reduced": "Te2Mo3(SeS)2",
"formula_anonymous": "A2B2C2D3",
"energy_above_hull": 3.402795551851852,
"spacegroup": 160
},
{
"id": "jvasp-28797",
"created_at": "2022-09-04T14:38:00.020076Z",
"updated_at": "2022-09-04T14:38:00.020100Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349605 0.000003 -0.000045\n-1.674808 2.900823 -0.003707\n-0.000284 0.035929 26.563125\nTe Mo Se S\n2 4 4 2\ndirect\n0.333977 0.667949 0.817669 Te\n0.334035 0.668080 0.674500 Te\n0.333035 0.666072 0.008171 Mo\n0.333300 0.666585 0.493450 Mo\n0.666319 0.332652 0.255187 Mo\n0.667338 0.334676 0.746109 Mo\n0.332971 0.665943 0.317906 Se\n0.666409 0.332832 -0.054559 Se\n0.666337 0.332676 0.070905 Se\n0.332994 0.666000 0.192490 Se\n0.666638 0.333266 0.436344 S\n0.666633 0.333258 0.550574 S\n",
"nsites": 12,
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"elements": [
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"density": 6.555389099253762,
"density_atomic": 0.04649286122412924,
"volume": 258.10414080887205,
"volume_molar": 12.952828889082399,
"formula_full": "Te2 Mo4 Se4 S2",
"formula_reduced": "TeMo2Se2S",
"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-28600",
"created_at": "2022-09-04T14:37:55.553200Z",
"updated_at": "2022-09-04T14:37:55.553216Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349530 -0.000000 0.000000\n-1.674766 2.900760 0.001164\n0.000000 -0.007920 26.574710\nTe Mo Se S\n2 4 4 2\ndirect\n0.333917 0.667834 0.822263 Te\n0.333988 0.667977 0.679190 Te\n0.332750 0.665503 0.012668 Mo\n0.334082 0.668163 0.488833 Mo\n0.665876 0.331754 0.250688 Mo\n0.667286 0.334572 0.750726 Mo\n0.666129 0.332255 0.949977 Se\n0.667449 0.334897 0.426131 Se\n0.666045 0.332089 0.075368 Se\n0.667383 0.334766 0.551524 Se\n0.332537 0.665077 0.307781 S\n0.332553 0.665107 0.193597 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 6.55283436988489,
"density_atomic": 0.0464747422877528,
"volume": 258.2047669183587,
"volume_molar": 12.95787876071123,
"formula_full": "Te2 Mo4 Se4 S2",
"formula_reduced": "TeMo2Se2S",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 3.1486027166666664,
"spacegroup": 187
},
{
"id": "jvasp-28792",
"created_at": "2022-09-04T14:37:39.971864Z",
"updated_at": "2022-09-04T14:37:39.971892Z",
"structure_string": "Te2 Mo4 Se2 S4\n1.0\n3.312547 0.000004 0.000013\n-1.656270 2.868749 -0.000013\n0.000212 -0.000062 35.388472\nTe Mo Se S\n2 4 2 4\ndirect\n0.666657 0.333315 0.410701 Te\n0.666635 0.333302 0.519051 Te\n0.333390 0.666727 0.101015 Mo\n0.333312 0.666643 0.464904 Mo\n0.666693 0.333354 0.274336 Mo\n0.666602 0.333270 0.662695 Mo\n0.333273 0.666621 0.710076 Se\n0.333273 0.666600 0.615230 Se\n0.333356 0.666688 0.317523 S\n0.666725 0.333389 0.057843 S\n0.666715 0.333387 0.144217 S\n0.333372 0.666702 0.231158 S\n",
"nsites": 12,
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"elements": [
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"density": 4.568144593037584,
"density_atomic": 0.035683260601611144,
"volume": 336.29213804128045,
"volume_molar": 16.87665493138285,
"formula_full": "Te2 Mo4 Se2 S4",
"formula_reduced": "TeMo2SeS2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "jvasp-28541",
"created_at": "2022-09-04T14:37:39.682171Z",
"updated_at": "2022-09-04T14:37:39.682200Z",
"structure_string": "Mo3 Se4 S2\n1.0\n3.282026 0.000000 0.000000\n-1.641013 2.838952 -0.137413\n0.000000 -0.964125 19.441648\nMo Se S\n3 4 2\ndirect\n0.221243 0.442484 0.012831 Mo\n0.446499 0.892996 0.685227 Mo\n0.665577 0.331153 0.342874 Mo\n0.361454 0.722906 0.430091 Se\n0.750616 0.501226 0.598011 Se\n0.809014 0.618025 0.772389 Se\n0.303028 0.606055 0.255677 Se\n0.527986 0.055970 0.933453 S\n0.581196 0.162391 0.092289 S\n",
"nsites": 9,
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"elements": [
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"density": 6.136200859026367,
"density_atomic": 0.04980272059436933,
"volume": 180.7130191401137,
"volume_molar": 12.09199153807043,
"formula_full": "Mo3 Se4 S2",
"formula_reduced": "Mo3(Se2S)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 3.5073812407407408,
"spacegroup": 160
},
{
"id": "jvasp-28582",
"created_at": "2022-09-04T14:37:28.960078Z",
"updated_at": "2022-09-04T14:37:28.960098Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.257884 0.000000 0.000000\n-1.628942 2.821338 0.000781\n0.000000 -0.000944 25.664819\nMo Se S\n4 4 4\ndirect\n0.333879 0.667758 0.005446 Mo\n0.332911 0.665822 0.496145 Mo\n0.667089 0.334180 0.255313 Mo\n0.666121 0.332244 0.746012 Mo\n0.332711 0.665425 0.812190 Se\n0.667290 0.334578 0.939268 Se\n0.667145 0.334293 0.071602 Se\n0.332855 0.665709 0.679856 Se\n0.333679 0.667360 0.315533 S\n0.666321 0.332642 0.435925 S\n0.666175 0.332349 0.556394 S\n0.333825 0.667652 0.195064 S\n",
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"density": 5.827429810802457,
"density_atomic": 0.05086889464663132,
"volume": 235.90054557622815,
"volume_molar": 11.838552423507009,
"formula_full": "Mo4 Se4 S4",
"formula_reduced": "MoSeS",
"formula_anonymous": "ABC",
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"spacegroup": 164
},
{
"id": "jvasp-28725",
"created_at": "2022-09-04T14:37:29.680612Z",
"updated_at": "2022-09-04T14:37:29.680667Z",
"structure_string": "Mo4 Se6 S2\n1.0\n3.291683 0.000000 -0.000004\n-1.645841 2.850675 -0.000016\n-0.000045 -0.000051 34.925621\nMo Se S\n4 6 2\ndirect\n0.333324 0.666644 0.096624 Mo\n0.333333 0.666663 0.468767 Mo\n0.666668 0.333337 0.279275 Mo\n0.666677 0.333359 0.658249 Mo\n0.333344 0.666686 0.327549 Se\n0.333354 0.666709 0.706470 Se\n0.666668 0.333336 0.420493 Se\n0.666664 0.333323 0.517041 Se\n0.333329 0.666661 0.231014 Se\n0.333337 0.666680 0.609966 Se\n0.666655 0.333310 0.052696 S\n0.666656 0.333305 0.140607 S\n",
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"volume": 327.725208539587,
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"formula_full": "Mo4 Se6 S2",
"formula_reduced": "Mo2Se3S",
"formula_anonymous": "AB2C3",
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"spacegroup": 156
},
{
"id": "jvasp-28727",
"created_at": "2022-09-04T14:37:30.038220Z",
"updated_at": "2022-09-04T14:37:30.038243Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.256783 0.000005 -0.000085\n-1.628388 2.820503 -0.000052\n-0.000901 -0.001368 34.673401\nMo Se S\n4 4 4\ndirect\n0.333309 0.666656 0.094797 Mo\n0.333351 0.666698 0.471703 Mo\n0.666647 0.333302 0.279756 Mo\n0.666690 0.333344 0.656662 Mo\n0.333366 0.666689 0.328749 Se\n0.666632 0.333311 0.422709 Se\n0.666725 0.333394 0.520681 Se\n0.333274 0.666606 0.230777 Se\n0.333390 0.666688 0.701214 S\n0.666609 0.333312 0.050244 S\n0.666673 0.333332 0.139406 S\n0.333325 0.666668 0.612052 S\n",
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"volume": 318.50203737414444,
"volume_molar": 15.983867511782323,
"formula_full": "Mo4 Se4 S4",
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"spacegroup": 164
},
{
"id": "jvasp-28801",
"created_at": "2022-09-04T14:37:27.899650Z",
"updated_at": "2022-09-04T14:37:27.899659Z",
"structure_string": "Mo4 Se2 S6\n1.0\n3.224122 0.000019 -0.000029\n-1.612044 2.792171 -0.003124\n-0.000341 0.025027 25.311361\nMo Se S\n4 2 6\ndirect\n0.333591 0.667176 0.005375 Mo\n0.332887 0.665788 0.496087 Mo\n0.667382 0.334739 0.250708 Mo\n0.666144 0.332303 0.750746 Mo\n0.332866 0.665713 0.818328 Se\n0.332762 0.665565 0.683164 Se\n0.334105 0.668149 0.312189 S\n0.666853 0.333736 -0.056130 S\n0.666169 0.332387 0.434609 S\n0.666985 0.333935 0.066852 S\n0.666263 0.332512 0.557594 S\n0.334001 0.668004 0.189227 S\n",
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"volume": 227.86149231173172,
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"formula_full": "Mo4 Se2 S6",
"formula_reduced": "Mo2SeS3",
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"spacegroup": 187
},
{
"id": "jvasp-28753",
"created_at": "2022-09-04T14:37:58.143951Z",
"updated_at": "2022-09-04T14:37:58.143975Z",
"structure_string": "Mo4 Se2 S6\n1.0\n3.223175 0.000000 0.000000\n-1.611587 2.791353 -0.000020\n0.000000 -0.000236 34.019578\nMo Se S\n4 2 6\ndirect\n0.333307 0.666617 0.096709 Mo\n0.333320 0.666642 0.468734 Mo\n0.666677 0.333355 0.279351 Mo\n0.666691 0.333383 0.658123 Mo\n0.666635 0.333273 0.418443 Se\n0.666675 0.333350 0.519025 Se\n0.333333 0.666671 0.325121 S\n0.333363 0.666730 0.703836 S\n0.666641 0.333285 0.050993 S\n0.666643 0.333288 0.142466 S\n0.333348 0.666699 0.233601 S\n0.333345 0.666693 0.612349 S\n",
"nsites": 12,
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],
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"density": 3.9825295191485135,
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"volume": 306.0747966231473,
"volume_molar": 15.360212569608048,
"formula_full": "Mo4 Se2 S6",
"formula_reduced": "Mo2SeS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 156
}
]
}