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{
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"results": [
{
"id": "jvasp-57702",
"created_at": "2022-09-04T14:38:33.292090Z",
"updated_at": "2022-09-04T14:38:33.292117Z",
"structure_string": "Ga1 Mo4 S8\n1.0\n6.018200 0.020007 3.441775\n2.005897 5.674109 3.441775\n0.028194 0.020007 6.932802\nGa Mo S\n1 4 8\ndirect\n0.001164 0.001164 0.001164 Ga\n0.398797 0.398799 0.808278 Mo\n0.398798 0.808278 0.398798 Mo\n0.398804 0.398805 0.398804 Mo\n0.808277 0.398799 0.398798 Mo\n0.594520 0.136722 0.136722 S\n0.136721 0.136722 0.594520 S\n0.136722 0.594520 0.136722 S\n0.136717 0.136718 0.136718 S\n0.099471 0.635070 0.635069 S\n0.635066 0.635067 0.635067 S\n0.635069 0.099471 0.635069 S\n0.635069 0.635070 0.099471 S\n",
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{
"id": "jvasp-47725",
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"updated_at": "2022-09-04T14:38:33.289500Z",
"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n0.000000 4.757690 0.011371\n7.998810 0.000000 0.000000\n0.000000 -1.858020 -7.194030\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.856562 0.625515 0.396615 Li\n0.143438 0.125515 0.603385 Li\n0.252087 0.499274 0.764451 Fe\n0.747913 -0.000726 0.235549 Fe\n0.879446 0.648576 0.011504 P\n0.120554 0.148576 0.988496 P\n0.377080 0.847442 0.501151 P\n0.622920 0.347442 0.498849 P\n0.717134 0.985804 0.736695 H\n0.282866 0.485804 0.263305 H\n0.607330 0.827859 0.385193 O\n0.499652 0.446619 0.316210 O\n0.378887 0.048154 0.113312 O\n0.209759 0.325514 0.948400 O\n0.500348 0.946619 0.683790 O\n0.392670 0.327859 0.614807 O\n0.106333 0.665080 0.890561 O\n0.893667 0.165080 0.109439 O\n0.263891 0.677961 0.542395 O\n0.124676 0.963327 0.396479 O\n0.000278 0.553620 0.190830 O\n0.736109 0.177961 0.457606 O\n0.790241 0.825514 0.051600 O\n0.875324 0.463327 0.603521 O\n0.999722 0.053620 0.809170 O\n0.621113 0.548154 0.886688 O\n",
"nsites": 26,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
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"density_atomic": 0.09502715881851383,
"volume": 273.60599141615614,
"volume_molar": 6.337283819567092,
"formula_full": "Li2 Fe2 P4 H2 O16",
"formula_reduced": "LiFeP2HO8",
"formula_anonymous": "ABCD2E8",
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"spacegroup": 4
},
{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
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"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.225375647643054,
"density_atomic": 0.04920575984804688,
"volume": 284.51953680287903,
"volume_molar": 12.238690711406697,
"formula_full": "Hg6 Cl4 O4",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.229200014285714,
"spacegroup": 14
},
{
"id": "jvasp-10264",
"created_at": "2022-09-04T14:38:33.285090Z",
"updated_at": "2022-09-04T14:38:33.285118Z",
"structure_string": "Sb4 Ir4 S4\n1.0\n6.119374 0.000000 -0.000000\n0.000000 6.119374 0.000000\n-0.000000 -0.000000 6.119374\nSb Ir S\n4 4 4\ndirect\n0.376699 0.376699 0.376699 Sb\n0.123301 0.623301 0.876698 Sb\n0.876698 0.123301 0.623301 Sb\n0.623301 0.876698 0.123301 Sb\n0.987465 0.512533 0.487466 Ir\n0.512533 0.487466 0.987465 Ir\n0.487466 0.987465 0.512533 Ir\n0.012534 0.012534 0.012534 Ir\n0.383312 0.116688 0.883312 S\n0.116688 0.883312 0.383312 S\n0.883312 0.383312 0.116688 S\n0.616687 0.616687 0.616687 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "Ir-S-Sb",
"density": 10.030369026091162,
"density_atomic": 0.05236730874062065,
"volume": 229.15059583139802,
"volume_molar": 11.499809527787901,
"formula_full": "Sb4 Ir4 S4",
"formula_reduced": "SbIrS",
"formula_anonymous": "ABC",
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"spacegroup": 198
},
{
"id": "jvasp-21600",
"created_at": "2022-09-04T14:38:33.283582Z",
"updated_at": "2022-09-04T14:38:33.283613Z",
"structure_string": "Hf4 Si4 Pt4\n1.0\n3.913813 -0.000000 0.000000\n0.000000 6.598828 0.000000\n0.000000 0.000000 7.578291\nHf Si Pt\n4 4 4\ndirect\n0.749999 0.474320 0.322497 Hf\n0.250000 0.025681 0.822497 Hf\n0.749999 0.974320 0.177503 Hf\n0.250000 0.525681 0.677503 Hf\n0.250000 0.259784 0.121876 Si\n0.250000 0.759784 0.378124 Si\n0.749999 0.740216 0.878124 Si\n0.749999 0.240216 0.621876 Si\n0.250000 0.646705 0.066389 Pt\n0.250000 0.146705 0.433611 Pt\n0.749999 0.853296 0.566389 Pt\n0.749999 0.353295 0.933611 Pt\n",
"nsites": 12,
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"elements": [
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"Si",
"Pt"
],
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"density": 13.631039437967528,
"density_atomic": 0.06131166191432267,
"volume": 195.72132976543486,
"volume_molar": 9.822178313181888,
"formula_full": "Hf4 Si4 Pt4",
"formula_reduced": "HfSiPt",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-20880",
"created_at": "2022-09-04T14:38:33.274978Z",
"updated_at": "2022-09-04T14:38:33.275041Z",
"structure_string": "Na6 Al2 F12\n1.0\n0.000000 5.406042 -0.007703\n5.635027 0.000000 0.000000\n0.000000 -5.366661 -7.774794\nNa Al F\n6 2 12\ndirect\n0.729909 0.557438 0.746853 Na\n0.270089 0.057438 0.753146 Na\n0.270090 0.442563 0.253146 Na\n0.729909 0.942563 0.246854 Na\n0.500000 0.500000 -0.000000 Na\n0.499999 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.890065 0.548273 0.279460 F\n0.109934 0.048273 0.220540 F\n0.324976 0.174354 0.049249 F\n0.675023 0.674354 0.450750 F\n0.675023 0.825647 0.950750 F\n0.230429 0.729332 0.066738 F\n0.769570 0.270669 0.933262 F\n0.230428 0.770669 0.566737 F\n0.890064 0.951727 0.779459 F\n0.769570 0.229332 0.433262 F\n0.324976 0.325647 0.549249 F\n0.109934 0.451727 0.720539 F\n",
"nsites": 20,
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"elements": [
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"Al",
"F"
],
"chemical_system": "Al-F-Na",
"density": 2.9409365638491383,
"density_atomic": 0.08436042293000387,
"volume": 237.07799588196164,
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"formula_full": "Na6 Al2 F12",
"formula_reduced": "Na3AlF6",
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"spacegroup": 14
},
{
"id": "jvasp-57669",
"created_at": "2022-09-04T14:38:33.274023Z",
"updated_at": "2022-09-04T14:38:33.274056Z",
"structure_string": "Zr4 Cr8\n1.0\n2.540814 -4.400820 0.000000\n2.540814 4.400820 -0.000000\n-0.000000 -0.000000 8.070107\nZr Cr\n4 8\ndirect\n0.333332 0.666666 0.059983 Zr\n0.666666 0.333332 0.559983 Zr\n0.666666 0.333332 0.940017 Zr\n0.333332 0.666666 0.440017 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.335024 0.167512 0.250000 Cr\n0.167512 0.335024 0.750000 Cr\n0.167512 0.832487 0.750000 Cr\n0.832487 0.167512 0.250000 Cr\n0.832486 0.664974 0.250000 Cr\n0.664974 0.832486 0.750000 Cr\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-Zr",
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"density_atomic": 0.06649140011394536,
"volume": 180.47446706545165,
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"formula_full": "Zr4 Cr8",
"formula_reduced": "ZrCr2",
"formula_anonymous": "AB2",
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"spacegroup": 194
},
{
"id": "jvasp-30988",
"created_at": "2022-09-04T14:38:33.268985Z",
"updated_at": "2022-09-04T14:38:33.269000Z",
"structure_string": "Er4 Pd4 Pb2\n1.0\n7.836469 -0.000000 0.000000\n-0.000000 7.836469 0.000000\n-0.000000 0.000000 3.581748\nEr Pd Pb\n4 4 2\ndirect\n0.670145 0.170145 0.500000 Er\n0.170145 0.329855 0.500000 Er\n0.829855 0.670145 0.500000 Er\n0.329855 0.829855 0.500000 Er\n0.373983 0.126017 0.000000 Pd\n0.126017 0.626017 0.000000 Pd\n0.626017 0.873983 0.000000 Pd\n0.873983 0.373983 0.000000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 10,
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"elements": [
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"Pb"
],
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"density": 11.392941153574784,
"density_atomic": 0.04546363256431861,
"volume": 219.95602717958656,
"volume_molar": 13.246061566858558,
"formula_full": "Er4 Pd4 Pb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-19619",
"created_at": "2022-09-04T14:38:33.267740Z",
"updated_at": "2022-09-04T14:38:33.267767Z",
"structure_string": "Cd2 Pt2\n1.0\n3.905969 -0.000000 0.000000\n0.000000 4.235363 0.000000\n0.000000 0.000000 4.235363\nCd Pt\n2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
"nsites": 4,
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"volume": 70.06644270405774,
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"formula_full": "Cd2 Pt2",
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"spacegroup": 123
},
{
"id": "jvasp-31081",
"created_at": "2022-09-04T14:38:33.262503Z",
"updated_at": "2022-09-04T14:38:33.262528Z",
"structure_string": "Li12 Nb4 O16\n1.0\n6.909948 -0.000000 -2.443036\n-3.454974 5.984191 -2.443036\n0.000000 0.000000 7.329106\nLi Nb O\n12 4 16\ndirect\n0.515191 0.273988 0.999989 Li\n0.274000 0.515203 0.000011 Li\n0.726001 0.726012 0.241203 Li\n0.484797 0.758796 0.484809 Li\n0.484809 0.484796 0.758796 Li\n0.726012 0.241204 0.726000 Li\n0.000012 0.274000 0.515204 Li\n0.273989 0.999988 0.515191 Li\n0.241204 0.726000 0.726012 Li\n0.515204 0.000012 0.274000 Li\n0.999989 0.515191 0.273988 Li\n0.758797 0.484809 0.484796 Li\n0.282093 0.282093 0.282093 Nb\n-0.000000 -0.000000 0.717908 Nb\n0.000000 0.717907 -0.000000 Nb\n0.717908 0.000000 -0.000000 Nb\n-0.000003 0.757671 0.511585 O\n0.488412 0.488415 0.246085 O\n0.488415 0.246086 0.488412 O\n0.242326 0.753914 0.242329 O\n0.511589 0.757674 0.000003 O\n0.511585 -0.000003 0.757671 O\n0.242329 0.242326 0.753915 O\n0.757674 0.000003 0.511588 O\n0.246086 0.488412 0.488415 O\n0.228589 0.000000 -0.000000 O\n-0.000000 -0.000000 0.228589 O\n0.000000 0.228589 -0.000000 O\n0.771412 0.771411 0.771411 O\n0.000003 0.511588 0.757674 O\n0.757671 0.511585 -0.000004 O\n0.753915 0.242329 0.242326 O\n",
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],
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"density_atomic": 0.10558901770025546,
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"formula_full": "Li12 Nb4 O16",
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"spacegroup": 217
},
{
"id": "jvasp-56727",
"created_at": "2022-09-04T14:38:33.261243Z",
"updated_at": "2022-09-04T14:38:33.261265Z",
"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.924524 -0.032399 0.332320\n2.080247 4.463693 0.332320\n0.010071 0.006370 7.829290\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mo\n0.369818 0.369818 0.290115 P\n0.630182 0.630181 0.709886 P\n0.762304 0.285582 0.687424 O\n0.686189 0.686189 0.890076 O\n0.237696 0.714417 0.312576 O\n0.235386 0.235386 0.438280 O\n0.764614 0.764613 0.561720 O\n0.714418 0.237695 0.312576 O\n0.313811 0.313810 0.109925 O\n0.285582 0.762304 0.687424 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 4.071432403284249,
"density_atomic": 0.0695222372609075,
"volume": 172.6066431804493,
"volume_molar": 8.662179177864665,
"formula_full": "Ba1 Mo1 P2 O8",
"formula_reduced": "BaMo(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9423375725,
"spacegroup": 12
},
{
"id": "jvasp-116745",
"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Mo-S-Y",
"density": 3.5969068714912384,
"density_atomic": 0.04493855381874042,
"volume": 311.5365050791126,
"volume_molar": 13.40083346760622,
"formula_full": "Y2 Mg2 Mo2 S8",
"formula_reduced": "YMgMoS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
}
]
}