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{
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"results": [
{
"id": "jvasp-85234",
"created_at": "2022-09-04T14:37:19.209742Z",
"updated_at": "2022-09-04T14:37:19.209753Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.242291 0.000000 0.000000\n0.000000 7.153801 -2.328902\n0.000000 -0.013177 9.304047\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.225182 0.054753 Ba\n0.250000 0.224171 0.557403 Ba\n0.750000 0.775828 0.442598 Ba\n0.750000 0.774818 0.945247 Ba\n0.250000 0.783345 0.696350 Ge\n0.750000 0.216654 0.303650 Ge\n0.250000 0.609609 0.900643 Te\n0.250000 0.610495 0.405418 Te\n0.750000 0.389505 0.594583 Te\n0.750000 0.390390 0.099357 Te\n0.505260 -0.004064 0.751273 Se\n0.005260 0.004064 0.248727 Se\n0.494740 0.004064 0.248727 Se\n0.994740 -0.004064 0.751273 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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],
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"density": 5.241369271079173,
"density_atomic": 0.029056519837272487,
"volume": 481.8195736586935,
"volume_molar": 20.725609239256006,
"formula_full": "Ba4 Ge2 Te4 Se4",
"formula_reduced": "Ba2Ge(TeSe)2",
"formula_anonymous": "AB2C2D2",
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},
{
"id": "jvasp-51412",
"created_at": "2022-09-04T14:37:13.219170Z",
"updated_at": "2022-09-04T14:37:13.219199Z",
"structure_string": "Ca1 Zn2 P2 O2\n1.0\n4.491826 0.000313 -0.000003\n-2.245641 3.889566 -0.000000\n0.000381 0.000219 6.974195\nCa Zn P O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333367 0.666684 0.251798 Zn\n0.666634 0.333317 0.748203 Zn\n0.333330 0.666665 0.749102 P\n0.666671 0.333335 0.250899 P\n0.333263 0.666631 0.526388 O\n0.666739 0.333369 0.473613 O\n",
"nsites": 7,
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"elements": [
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"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
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"density_atomic": 0.057446346341301496,
"volume": 121.85283217859403,
"volume_molar": 10.483070105487867,
"formula_full": "Ca1 Zn2 P2 O2",
"formula_reduced": "CaZn2(PO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.0491113171428572,
"spacegroup": 164
},
{
"id": "jvasp-29750",
"created_at": "2022-09-04T14:37:13.087629Z",
"updated_at": "2022-09-04T14:37:13.087655Z",
"structure_string": "Hg1 C2 S2 N2\n1.0\n3.973256 -0.000332 -0.000016\n-1.987033 5.445417 -0.434872\n0.000029 0.074281 6.383516\nHg C S N\n1 2 2 2\ndirect\n0.002176 0.998920 -0.000555 Hg\n0.740306 0.474940 0.773638 C\n0.264436 0.522900 0.225238 C\n0.873898 0.742522 0.668476 S\n0.130876 0.255321 0.330403 S\n0.643251 0.280609 0.843183 N\n0.361456 0.717231 0.155694 N\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Hg-N-S",
"density": 3.8049108659988615,
"density_atomic": 0.050637263193965776,
"volume": 138.2381186990011,
"volume_molar": 11.892705845756753,
"formula_full": "Hg1 C2 S2 N2",
"formula_reduced": "HgC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.036558728571428,
"spacegroup": 12
},
{
"id": "jvasp-60684",
"created_at": "2022-09-04T14:37:05.456345Z",
"updated_at": "2022-09-04T14:37:05.456370Z",
"structure_string": "Ca2 Cu1 Br2 O2\n1.0\n3.783892 -0.000000 -0.828697\n-0.181490 3.779537 -0.828697\n0.001252 0.001314 9.058831\nCa Cu Br O\n2 1 2 2\ndirect\n0.409467 0.409467 0.818935 Ca\n0.590531 0.590532 0.181063 Ca\n0.000001 0.000001 0.000003 Cu\n0.827706 0.827707 0.655413 Br\n0.172293 0.172293 0.344585 Br\n0.499999 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Ca-Cu-O",
"density": 4.300073736182527,
"density_atomic": 0.054028253591659844,
"volume": 129.5618409750073,
"volume_molar": 11.146280621088996,
"formula_full": "Ca2 Cu1 Br2 O2",
"formula_reduced": "Ca2Cu(BrO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.2473580714285715,
"spacegroup": 139
},
{
"id": "jvasp-8110",
"created_at": "2022-09-04T14:37:05.668051Z",
"updated_at": "2022-09-04T14:37:05.668071Z",
"structure_string": "Tb2 Fe2 Si2 C1\n1.0\n3.690766 0.000000 1.362577\n1.495225 5.213617 1.629751\n-0.000166 -0.011800 5.680260\nTb Fe Si C\n2 2 2 1\ndirect\n0.940634 0.324680 0.794051 Tb\n0.059365 0.675320 0.205949 Tb\n0.699894 0.194044 0.406168 Fe\n0.300105 0.805956 0.593833 Fe\n0.664429 0.890439 0.780699 Si\n0.335569 0.109561 0.219301 Si\n0.499999 0.500000 0.500000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Tb",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Tb",
"density": 7.558250710800215,
"density_atomic": 0.06401519157441381,
"volume": 109.34904399782856,
"volume_molar": 9.407361927519382,
"formula_full": "Tb2 Fe2 Si2 C1",
"formula_reduced": "Tb2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.487275,
"spacegroup": 12
},
{
"id": "jvasp-85269",
"created_at": "2022-09-04T14:37:12.513871Z",
"updated_at": "2022-09-04T14:37:12.513892Z",
"structure_string": "Rb4 Cu2 Br4 Cl4\n1.0\n6.493311 -0.000000 -2.893462\n-0.000000 7.109268 0.000000\n0.105199 -0.000000 8.968732\nRb Cu Br Cl\n4 2 4 4\ndirect\n0.134592 0.500000 0.269183 Rb\n0.634592 0.000000 0.269183 Rb\n0.865408 0.500000 0.730817 Rb\n0.365408 0.000000 0.730817 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.156996 0.000000 0.313991 Br\n0.843004 0.000000 0.686009 Br\n0.656996 0.500000 0.313991 Br\n0.343004 0.500000 0.686009 Br\n0.772790 0.227199 0.000000 Cl\n0.227210 0.772801 0.000000 Cl\n0.272790 0.272801 0.000000 Cl\n0.727210 0.727200 0.000000 Cl\n",
"nsites": 14,
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"elements": [
"Rb",
"Cu",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Cu-Rb",
"density": 3.712175628308957,
"density_atomic": 0.03363890569272459,
"volume": 416.1847631989977,
"volume_molar": 17.902308758225942,
"formula_full": "Rb4 Cu2 Br4 Cl4",
"formula_reduced": "Rb2Cu(BrCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0,
"spacegroup": 64
},
{
"id": "jvasp-109714",
"created_at": "2022-09-04T14:38:49.799951Z",
"updated_at": "2022-09-04T14:38:49.799981Z",
"structure_string": "Mn1 In2 Se2 S2\n1.0\n3.841243 -0.105999 12.020174\n1.785767 3.402561 12.020174\n-0.180934 -0.105999 12.617725\nMn In Se S\n1 2 2 2\ndirect\n0.779549 0.779548 0.779547 Mn\n0.003833 0.003833 0.003833 In\n0.223489 0.223489 0.223488 In\n0.293801 0.293800 0.293800 Se\n0.708652 0.708651 0.708651 Se\n0.863563 0.863562 0.863561 S\n0.123117 0.123117 0.123117 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Mn",
"In",
"Se",
"S"
],
"chemical_system": "In-Mn-S-Se",
"density": 4.738144260686888,
"density_atomic": 0.03942497475071927,
"volume": 177.55242823262154,
"volume_molar": 15.274938787094927,
"formula_full": "Mn1 In2 Se2 S2",
"formula_reduced": "MnIn2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.5314119878160917,
"spacegroup": 160
},
{
"id": "jvasp-120749",
"created_at": "2022-09-04T14:38:49.262802Z",
"updated_at": "2022-09-04T14:38:49.262834Z",
"structure_string": "Li8 V4 O8 F8\n1.0\n5.821688 -0.000247 -0.000059\n0.000247 5.914526 0.051551\n0.000085 -0.040706 8.265792\nLi V O F\n8 4 8 8\ndirect\n0.244952 0.258293 0.383741 Li\n0.244954 0.741708 0.116258 Li\n0.259730 0.500000 0.750001 Li\n0.507569 0.256617 0.993937 Li\n0.507574 0.743382 0.506066 Li\n0.745712 0.499999 0.250000 Li\n0.742668 0.249088 0.611900 Li\n0.742670 0.750911 0.888099 Li\n0.031577 0.242992 0.978450 V\n0.031582 0.757007 0.521548 V\n0.226001 0.000001 0.750000 V\n0.740430 -0.000001 0.249999 V\n0.779028 0.025737 0.032545 O\n0.779029 0.974262 0.467455 O\n0.219902 0.537513 0.497202 O\n0.219899 0.462488 0.002797 O\n0.004535 0.762951 0.740716 O\n0.246262 0.012137 0.982160 O\n0.004533 0.237048 0.759283 O\n0.246265 0.987863 0.517840 O\n0.985118 0.248513 0.244291 F\n0.478828 0.242239 0.749844 F\n0.478829 0.757762 0.750156 F\n0.516704 0.244704 0.255680 F\n0.516705 0.755294 0.244320 F\n0.756914 0.527920 0.493315 F\n0.756912 0.472079 0.006685 F\n0.985120 0.751487 0.255708 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.146216083583768,
"density_atomic": 0.09837529442552012,
"volume": 284.624306981859,
"volume_molar": 6.121598715579306,
"formula_full": "Li8 V4 O8 F8",
"formula_reduced": "Li2V(OF)2",
"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-35534",
"created_at": "2022-09-04T14:37:41.406236Z",
"updated_at": "2022-09-04T14:37:41.406264Z",
"structure_string": "Pr2 Re2 Si2 C1\n1.0\n-0.000000 -4.097474 -0.000000\n4.445370 -2.048737 -3.467032\n4.438077 -2.048737 3.776313\nPr Re Si C\n2 2 2 1\ndirect\n0.428633 0.838607 0.304128 Pr\n0.571367 0.161394 0.695872 Pr\n0.797230 0.317782 0.087757 Re\n0.202770 0.682219 0.912243 Re\n0.847457 0.601693 0.703394 Si\n0.152544 0.398307 0.296606 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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"Re",
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"C"
],
"chemical_system": "C-Pr-Re-Si",
"density": 9.099370039852378,
"density_atomic": 0.053097725613782606,
"volume": 131.83238865852675,
"volume_molar": 11.341617160409653,
"formula_full": "Pr2 Re2 Si2 C1",
"formula_reduced": "Pr2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.740078985714287,
"spacegroup": 12
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{
"id": "jvasp-35440",
"created_at": "2022-09-04T14:37:42.729313Z",
"updated_at": "2022-09-04T14:37:42.729339Z",
"structure_string": "Sm2 Fe2 Si2 C1\n1.0\n0.000000 -3.974566 -0.000000\n4.155410 -1.987283 -3.406733\n4.172100 -1.987283 3.486785\nSm Fe Si C\n2 2 2 1\ndirect\n0.440754 0.821759 0.296734 Sm\n0.559246 0.178241 0.703266 Sm\n0.802662 0.304526 0.090151 Fe\n0.197337 0.695475 0.909849 Fe\n0.829025 0.612218 0.729732 Si\n0.170974 0.387783 0.270268 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.995514759785013,
"density_atomic": 0.06136098940254071,
"volume": 114.07899494707559,
"volume_molar": 9.814282361865972,
"formula_full": "Sm2 Fe2 Si2 C1",
"formula_reduced": "Sm2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.525543707142857,
"spacegroup": 12
},
{
"id": "jvasp-35464",
"created_at": "2022-09-04T14:37:34.117148Z",
"updated_at": "2022-09-04T14:37:34.117173Z",
"structure_string": "Ce2 Fe2 Si2 C1\n1.0\n-0.000000 -3.956668 0.000000\n4.119840 -1.978334 -3.509808\n4.078286 -1.978334 3.481096\nCe Fe Si C\n2 2 2 1\ndirect\n0.438703 0.825347 0.297243 Ce\n0.561295 0.174653 0.702758 Ce\n0.804910 0.309961 0.080219 Fe\n0.195088 0.690040 0.919782 Fe\n0.832050 0.614858 0.721041 Si\n0.167948 0.385143 0.278960 Si\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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],
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"density": 6.738547934272815,
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"volume": 113.38053479612962,
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"formula_full": "Ce2 Fe2 Si2 C1",
"formula_reduced": "Ce2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.747008457142857,
"spacegroup": 12
},
{
"id": "jvasp-26343",
"created_at": "2022-09-04T14:37:41.749651Z",
"updated_at": "2022-09-04T14:37:41.749677Z",
"structure_string": "Y2 C1 N2 O2\n1.0\n1.856934 -3.216306 -0.000000\n1.856934 3.216306 0.000000\n-0.000000 -0.000000 8.224487\nY C N O\n2 1 2 2\ndirect\n0.666666 0.333332 0.677693 Y\n0.333332 0.666666 0.322308 Y\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.149992 N\n0.000000 0.000000 0.850009 N\n0.666666 0.333332 0.396797 O\n0.333332 0.666666 0.603204 O\n",
"nsites": 7,
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],
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"volume": 98.24097028534288,
"volume_molar": 8.451727877961602,
"formula_full": "Y2 C1 N2 O2",
"formula_reduced": "Y2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.057977771428572,
"spacegroup": 164
}
]
}