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"results": [
{
"id": "jvasp-26175",
"created_at": "2022-09-04T14:38:01.623842Z",
"updated_at": "2022-09-04T14:38:01.623860Z",
"structure_string": "Tl2 Cr6 S10\n1.0\n3.501307 -0.000037 -0.000038\n-1.750592 9.683380 0.028923\n-1.750492 -3.261591 10.180538\nTl Cr S\n2 6 10\ndirect\n0.913998 0.654624 0.173398 Tl\n0.086004 0.345376 0.826601 Tl\n0.500000 -0.000000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.224323 0.060204 0.388447 Cr\n0.775678 0.939796 0.611552 Cr\n0.244688 0.263494 0.225878 Cr\n0.755314 0.736506 0.774121 Cr\n0.363062 0.107517 0.618618 S\n0.636939 0.892483 0.381382 S\n0.183175 0.758407 0.607932 S\n0.816827 0.241593 0.392068 S\n0.076348 0.000863 0.151824 S\n0.672297 0.264818 0.079780 S\n0.923653 -0.000863 0.848176 S\n0.429573 0.511292 0.347863 S\n0.327705 0.735182 0.920219 S\n0.570429 0.488708 0.652137 S\n",
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"volume": 345.4946870511843,
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"formula_full": "Tl2 Cr6 S10",
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{
"id": "jvasp-57074",
"created_at": "2022-09-04T14:37:48.542861Z",
"updated_at": "2022-09-04T14:37:48.542880Z",
"structure_string": "Na2 Pr2 Se4 O16\n1.0\n-6.663530 -0.042739 -0.033413\n-0.073578 -7.176486 0.049755\n0.941813 1.133498 7.219169\nNa Pr Se O\n2 2 4 16\ndirect\n0.075977 0.686634 0.278959 Na\n0.924024 0.313366 0.721042 Na\n0.643190 0.806869 0.801602 Pr\n0.356811 0.193132 0.198399 Pr\n0.133292 0.815280 0.783536 Se\n0.422988 0.288697 0.711371 Se\n0.577013 0.711304 0.288630 Se\n0.866709 0.184720 0.216465 Se\n0.257787 0.743594 0.604797 O\n0.267407 0.305990 0.517045 O\n0.278575 0.287123 0.879667 O\n0.558855 0.094180 0.678146 O\n0.994811 0.647064 0.843638 O\n0.324504 0.887922 0.953334 O\n0.589344 0.466234 0.764831 O\n0.410657 0.533767 0.235170 O\n0.037448 0.013766 0.240715 O\n0.675497 0.112079 0.046667 O\n0.721426 0.712878 0.120334 O\n0.962553 0.986234 0.759286 O\n0.742214 0.256407 0.395204 O\n0.441146 0.905821 0.321855 O\n0.005190 0.352937 0.156363 O\n0.732594 0.694011 0.482956 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"density_atomic": 0.06949391442645737,
"volume": 345.35398096473955,
"volume_molar": 8.665709522483425,
"formula_full": "Na2 Pr2 Se4 O16",
"formula_reduced": "NaPr(SeO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 2
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{
"id": "jvasp-34895",
"created_at": "2022-09-04T14:38:34.810805Z",
"updated_at": "2022-09-04T14:38:34.810821Z",
"structure_string": "Li2 Dy4 Cl10\n1.0\n5.816225 -0.000000 -2.480626\n-0.236888 7.276995 -0.555422\n0.033158 0.095719 8.136593\nLi Dy Cl\n2 4 10\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.889395 0.571748 0.157519 Dy\n0.268124 0.071749 0.157519 Dy\n0.110605 0.428251 0.842481 Dy\n0.731877 0.928251 0.842481 Dy\n0.493371 0.407221 0.181852 Cl\n0.876570 0.250000 -0.000000 Cl\n0.123430 0.750000 0.000000 Cl\n0.148474 0.325561 0.416823 Cl\n0.851527 0.674438 0.583177 Cl\n0.268350 0.825561 0.416823 Cl\n0.731651 0.174439 0.583177 Cl\n0.506629 0.592779 0.818147 Cl\n0.688481 0.907220 0.181852 Cl\n0.311520 0.092779 0.818147 Cl\n",
"nsites": 16,
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"elements": [
"Li",
"Dy",
"Cl"
],
"chemical_system": "Cl-Dy-Li",
"density": 4.896916728095836,
"density_atomic": 0.04633083166621423,
"volume": 345.34238701498765,
"volume_molar": 12.998127906241574,
"formula_full": "Li2 Dy4 Cl10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 15
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{
"id": "jvasp-51465",
"created_at": "2022-09-04T14:37:28.092570Z",
"updated_at": "2022-09-04T14:37:28.092602Z",
"structure_string": "In12 Ir4\n1.0\n5.458344 0.000000 0.000000\n-0.000000 7.516119 0.000000\n0.000000 0.000000 8.414564\nIn Ir\n12 4\ndirect\n0.637408 0.329077 0.553322 In\n0.086807 0.489070 0.750000 In\n0.862591 0.829077 0.946678 In\n0.913192 0.510930 0.250000 In\n0.137408 0.170923 0.053322 In\n0.413192 0.989070 0.750000 In\n0.362591 0.670923 0.446678 In\n0.586807 0.010930 0.250000 In\n0.862591 0.829077 0.553322 In\n0.637408 0.329077 0.946678 In\n0.137408 0.170923 0.446678 In\n0.362591 0.670923 0.053322 In\n0.438065 0.372838 0.250000 Ir\n0.561934 0.627162 0.750000 Ir\n0.938064 0.127162 0.750000 Ir\n0.061935 0.872838 0.250000 Ir\n",
"nsites": 16,
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"elements": [
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"density": 10.325974511501723,
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"volume": 345.21222589447797,
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"formula_full": "In12 Ir4",
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},
{
"id": "jvasp-48244",
"created_at": "2022-09-04T14:35:43.757659Z",
"updated_at": "2022-09-04T14:35:43.757685Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.040844 0.000000 0.000000\n0.000000 6.631014 0.000000\n0.000000 0.000000 10.326990\nLi Fe Si O\n4 4 4 16\ndirect\n0.754779 0.496613 0.154305 Li\n0.254780 0.996613 0.345695 Li\n0.754779 0.003386 0.654305 Li\n0.254780 0.503386 0.845695 Li\n0.752602 0.995839 0.169371 Fe\n0.252602 0.495839 0.330629 Fe\n0.752602 0.504160 0.669371 Fe\n0.252602 0.004160 0.830629 Fe\n0.750715 0.760180 0.910320 Si\n0.250715 0.260180 0.589680 Si\n0.750715 0.739819 0.410320 Si\n0.250715 0.239819 0.089680 Si\n0.868714 0.554451 0.841336 O\n0.884558 0.954880 0.834686 O\n0.384558 0.454881 0.665314 O\n0.368714 0.054452 0.658664 O\n0.927417 0.267391 0.616293 O\n0.815360 0.737889 0.566070 O\n0.315360 0.262111 0.433930 O\n0.927417 0.232608 0.116293 O\n0.868714 0.945548 0.341336 O\n0.884558 0.545119 0.334686 O\n0.384558 0.045119 0.165314 O\n0.368714 0.445548 0.158664 O\n0.427417 0.767391 0.883707 O\n0.815360 0.762110 0.066070 O\n0.427417 0.732608 0.383707 O\n0.315360 0.237889 0.933930 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.98000439473401,
"density_atomic": 0.08111498133388775,
"volume": 345.18900873250055,
"volume_molar": 7.424202854971384,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-25440",
"created_at": "2022-09-04T14:37:30.556875Z",
"updated_at": "2022-09-04T14:37:30.556903Z",
"structure_string": "Nb6 Te6 As2\n1.0\n5.250471 -9.094083 0.000000\n5.250471 9.094083 0.000000\n0.000000 0.000000 3.614554\nNb Te As\n6 6 2\ndirect\n0.495993 0.874631 0.250000 Nb\n0.125368 0.621360 0.250000 Nb\n0.504007 0.125368 0.749999 Nb\n0.378640 0.504007 0.250000 Nb\n0.874631 0.378640 0.749999 Nb\n0.621360 0.495993 0.749999 Nb\n0.051462 0.328190 0.250000 Te\n0.948538 0.671810 0.749999 Te\n0.723272 0.051462 0.749999 Te\n0.671810 0.723272 0.250000 Te\n0.328190 0.276728 0.749999 Te\n0.276728 0.948538 0.250000 Te\n0.666667 0.333333 0.250000 As\n0.333333 0.666667 0.749999 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nb",
"Te",
"As"
],
"chemical_system": "As-Nb-Te",
"density": 7.085573512529729,
"density_atomic": 0.04055889785615246,
"volume": 345.1770324147581,
"volume_molar": 14.847890545148259,
"formula_full": "Nb6 Te6 As2",
"formula_reduced": "Nb3Te3As",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.437004749999999,
"spacegroup": 176
},
{
"id": "jvasp-28814",
"created_at": "2022-09-04T14:37:54.374402Z",
"updated_at": "2022-09-04T14:37:54.374414Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.386680 -0.000020 -0.000054\n-1.693358 2.932761 -0.000002\n-0.000564 -0.000369 34.752675\nTe Mo W Se\n2 2 2 6\ndirect\n0.333511 0.666874 0.721316 Te\n0.333440 0.666803 0.612467 Te\n0.333026 0.666306 0.090575 Mo\n0.666788 0.333558 0.278691 Mo\n0.333398 0.666670 0.466716 W\n0.666754 0.333402 0.666939 W\n0.333528 0.666989 0.326252 Se\n0.666187 0.332670 0.043065 Se\n0.666889 0.333691 0.418922 Se\n0.666417 0.333066 0.138159 Se\n0.666657 0.333163 0.514527 Se\n0.333404 0.666805 0.231120 Se\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.198729257250915,
"density_atomic": 0.03476511358755371,
"volume": 345.17361693005176,
"volume_molar": 17.322367564925756,
"formula_full": "Te2 Mo2 W2 Se6",
"formula_reduced": "TeMoWSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 3.4479872944444447,
"spacegroup": 156
},
{
"id": "jvasp-33182",
"created_at": "2022-09-04T14:38:10.787709Z",
"updated_at": "2022-09-04T14:38:10.787733Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256743 -0.000251 1.001800\n1.174942 8.644123 4.554686\n0.030786 0.049527 9.411794\nPb Se Br\n4 1 6\ndirect\n-0.008620 0.008964 0.005333 Pb\n0.230513 0.547126 0.988879 Pb\n0.500421 0.530607 0.465712 Pb\n0.738583 0.019597 0.500097 Pb\n0.027093 0.690449 0.252465 Se\n0.363555 0.090385 0.179614 Br\n0.636301 0.844047 0.880365 Br\n0.107772 0.183822 0.597559 Br\n0.875114 0.423724 0.823059 Br\n0.313817 0.770854 0.598406 Br\n0.694063 0.372107 0.236807 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Pb-Se",
"density": 6.673855749369482,
"density_atomic": 0.03187031325576143,
"volume": 345.14878820688875,
"volume_molar": 18.8957689611392,
"formula_full": "Pb4 Se1 Br6",
"formula_reduced": "Pb4SeBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1276228433333333,
"spacegroup": 8
},
{
"id": "jvasp-85534",
"created_at": "2022-09-04T14:35:46.694978Z",
"updated_at": "2022-09-04T14:35:46.695005Z",
"structure_string": "Pb4 Se1 Br6\n1.0\n4.256782 0.000057 1.001664\n1.175193 8.154535 4.553146\n-0.068603 -0.168781 9.838541\nPb Se Br\n4 1 6\ndirect\n0.004763 -0.005843 -0.008378 Pb\n0.257282 0.499335 0.981038 Pb\n0.495642 0.533861 0.470032 Pb\n0.765441 0.010708 0.453529 Pb\n0.968955 0.747067 0.310186 Se\n0.359720 0.119184 0.156534 Br\n0.632567 0.819819 0.910330 Br\n0.120845 0.176384 0.576974 Br\n0.888207 0.401980 0.816746 Br\n0.301946 0.762737 0.628534 Br\n0.682066 0.401050 0.229834 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-Pb-Se",
"density": 6.67386188053753,
"density_atomic": 0.03187034253452526,
"volume": 345.14847112432693,
"volume_molar": 18.895751601904475,
"formula_full": "Pb4 Se1 Br6",
"formula_reduced": "Pb4SeBr6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.1276228433333333,
"spacegroup": 8
},
{
"id": "jvasp-112192",
"created_at": "2022-09-04T14:38:44.727054Z",
"updated_at": "2022-09-04T14:38:44.727078Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.177594 -0.006561 -0.646738\n-0.536071 7.620613 -0.907912\n-0.186629 0.055463 10.859189\nH Pb C O\n16 2 12 8\ndirect\n0.238114 0.833347 0.680568 H\n0.579802 0.132656 0.284461 H\n0.545926 0.631142 0.302259 H\n0.526361 0.348949 0.339924 H\n0.533794 0.858980 0.337149 H\n0.098023 0.883333 0.455448 H\n0.135648 0.156289 0.413352 H\n0.131861 0.657802 0.411628 H\n0.107387 0.381608 0.459014 H\n0.652183 0.806704 0.571203 H\n0.676678 0.082884 0.523828 H\n0.685998 0.581172 0.527374 H\n0.257718 0.115525 0.642910 H\n0.250246 0.605511 0.645657 H\n0.204308 0.331821 0.698372 H\n0.648448 0.308205 0.569497 H\n0.149884 0.489056 0.015275 Pb\n0.634025 0.975463 0.967563 Pb\n0.711514 0.260852 0.317838 C\n0.833216 0.330007 0.208420 C\n0.809042 0.787740 0.198156 C\n0.966431 0.254263 0.434985 C\n0.961680 0.754468 0.433944 C\n0.695847 0.754880 0.319062 C\n0.975022 0.676721 0.784661 C\n0.822351 0.710034 0.548879 C\n0.072578 0.203628 0.665001 C\n0.088194 0.709607 0.663757 C\n0.950903 0.134489 0.774430 C\n0.817648 0.210225 0.547858 C\n0.675286 0.687343 0.094802 O\n0.774474 0.550900 0.787887 O\n0.696454 0.032523 0.754026 O\n0.108771 0.777106 0.888018 O\n0.115539 0.173531 0.887314 O\n0.009624 0.913542 0.194925 O\n0.087642 0.431995 0.228840 O\n0.668626 0.290967 0.095528 O\n",
"nsites": 38,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.382146615316522,
"density_atomic": 0.11015075626009942,
"volume": 344.98174402244183,
"volume_molar": 5.467180584561667,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.3949981484210525,
"spacegroup": 2
},
{
"id": "jvasp-35954",
"created_at": "2022-09-04T14:38:18.561356Z",
"updated_at": "2022-09-04T14:38:18.561407Z",
"structure_string": "Y4 Mg2 S8\n1.0\n0.000000 5.566515 5.566515\n5.566523 -0.000000 5.566515\n5.566523 5.566515 -0.000000\nY Mg S\n4 2 8\ndirect\n0.624999 0.125000 0.625000 Y\n0.624999 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.624999 0.625000 0.625000 Y\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379312 0.379317 0.379317 S\n0.862051 0.379317 0.379317 S\n0.379317 0.862052 0.379312 S\n0.379317 0.379312 0.862052 S\n0.870682 0.870687 0.387948 S\n0.870682 0.387948 0.870687 S\n0.387947 0.870682 0.870682 S\n0.870687 0.870682 0.870682 S\n",
"nsites": 14,
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"elements": [
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"Mg",
"S"
],
"chemical_system": "Mg-S-Y",
"density": 3.180590321830453,
"density_atomic": 0.04058329124663791,
"volume": 344.9695569271952,
"volume_molar": 14.83896592664573,
"formula_full": "Y4 Mg2 S8",
"formula_reduced": "Y2MgS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7481899928571425,
"spacegroup": 227
},
{
"id": "jvasp-100472",
"created_at": "2022-09-04T14:36:33.721191Z",
"updated_at": "2022-09-04T14:36:33.721212Z",
"structure_string": "K2 Na1 Y1 Br6\n1.0\n6.817440 0.000000 3.936051\n2.272480 6.427544 3.936051\n-0.000000 0.000000 7.872102\nK Na Y Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.752202 0.247798 0.247798 Br\n0.247798 0.247798 0.752201 Br\n0.247799 0.752201 0.752202 Br\n0.247799 0.752201 0.247798 Br\n0.752202 0.247798 0.752201 Br\n0.752202 0.752201 0.247798 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Y",
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],
"chemical_system": "Br-K-Na-Y",
"density": 3.222946559913167,
"density_atomic": 0.028989645498558283,
"volume": 344.9507514846058,
"volume_molar": 20.77341980708075,
"formula_full": "K2 Na1 Y1 Br6",
"formula_reduced": "K2NaYBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}