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{
"id": "jvasp-10713",
"created_at": "2022-09-04T14:37:19.897757Z",
"updated_at": "2022-09-04T14:37:19.897783Z",
"structure_string": "Ba2 C4 S4 N4\n1.0\n6.179946 0.027562 0.240697\n2.335749 5.721606 0.240697\n0.067762 0.045748 8.377307\nBa C S N\n2 4 4 4\ndirect\n0.900875 0.099125 0.750001 Ba\n0.099125 0.900875 0.250000 Ba\n0.753830 0.492835 0.100701 C\n0.492835 0.753830 0.600701 C\n0.246170 0.507166 0.899300 C\n0.507166 0.246170 0.399300 C\n0.345381 0.239439 0.838998 S\n0.760562 0.654619 0.661004 S\n0.654619 0.760562 0.161003 S\n0.239438 0.345382 0.338997 S\n0.827874 0.297250 0.057032 N\n0.297250 0.827874 0.557032 N\n0.702750 0.172127 0.442969 N\n0.172127 0.702751 0.942969 N\n",
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"formula_full": "Ba2 C4 S4 N4",
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{
"id": "jvasp-35403",
"created_at": "2022-09-04T14:37:30.148698Z",
"updated_at": "2022-09-04T14:37:30.148712Z",
"structure_string": "Y2 Re2 Si2 C1\n1.0\n0.000000 -3.995269 0.000000\n4.366733 -1.997635 -3.329377\n4.355413 -1.997635 3.624104\nY Re Si C\n2 2 2 1\ndirect\n0.427940 0.845087 0.299031 Y\n0.572058 0.154914 0.700967 Y\n0.793231 0.321134 0.092403 Re\n0.206767 0.678866 0.907596 Re\n0.857432 0.603464 0.681669 Si\n0.142566 0.396536 0.318329 Si\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density_atomic": 0.0577740078321404,
"volume": 121.16175184415391,
"volume_molar": 10.423616061909776,
"formula_full": "Y2 Re2 Si2 C1",
"formula_reduced": "Y2Re2Si2C",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 12
},
{
"id": "jvasp-56203",
"created_at": "2022-09-04T14:37:29.349225Z",
"updated_at": "2022-09-04T14:37:29.349247Z",
"structure_string": "Ba1 Li2 Mg2 Ge2\n1.0\n4.456258 0.012031 7.984281\n2.086598 3.937573 7.984281\n0.019931 0.012031 9.143663\nBa Li Mg Ge\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.570368 0.570366 0.570367 Li\n0.429633 0.429632 0.429633 Li\n0.136093 0.136093 0.136093 Mg\n0.863908 0.863906 0.863907 Mg\n0.756968 0.756966 0.756967 Ge\n0.243033 0.243033 0.243033 Ge\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Ba-Ge-Li-Mg",
"density": 3.595936331571272,
"density_atomic": 0.043925552760635846,
"volume": 159.360544377101,
"volume_molar": 13.709880426130411,
"formula_full": "Ba1 Li2 Mg2 Ge2",
"formula_reduced": "BaLi2(MgGe)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0999351385714285,
"spacegroup": 166
},
{
"id": "jvasp-35258",
"created_at": "2022-09-04T14:38:00.666812Z",
"updated_at": "2022-09-04T14:38:00.666848Z",
"structure_string": "K4 Cu2 Cl4 F4\n1.0\n5.647291 -0.000000 -2.516470\n0.000000 6.182812 -0.000000\n0.147831 -0.000000 7.926619\nK Cu Cl F\n4 2 4 4\ndirect\n0.122267 0.500000 0.244535 K\n0.622267 0.000000 0.244535 K\n0.877732 0.500000 0.755465 K\n0.377732 0.000000 0.755465 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.160030 0.000000 0.320060 Cl\n0.839969 0.000000 0.679941 Cl\n0.660030 0.500000 0.320060 Cl\n0.339970 0.500000 0.679941 Cl\n0.778319 0.221691 0.000000 F\n0.221681 0.778309 0.000000 F\n0.278319 0.278309 0.000000 F\n0.721681 0.721690 0.000000 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"Cl",
"F"
],
"chemical_system": "Cl-Cu-F-K",
"density": 2.9828426529650813,
"density_atomic": 0.050167162485474745,
"volume": 279.06700930222075,
"volume_molar": 12.00414865350145,
"formula_full": "K4 Cu2 Cl4 F4",
"formula_reduced": "K2Cu(ClF)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0,
"spacegroup": 64
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{
"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",
"nsites": 7,
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"elements": [
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"C"
],
"chemical_system": "C-Ce-Fe-Si",
"density": 6.738547934272815,
"density_atomic": 0.06173899261091643,
"volume": 113.38053479612962,
"volume_molar": 9.754193428376723,
"formula_full": "Ce2 Fe2 Si2 C1",
"formula_reduced": "Ce2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 3.747008457142857,
"spacegroup": 12
},
{
"id": "jvasp-35246",
"created_at": "2022-09-04T14:37:55.263512Z",
"updated_at": "2022-09-04T14:37:55.263532Z",
"structure_string": "Ce2 Cu1 N2 O2\n1.0\n3.785625 0.000000 -1.070235\n-0.302566 3.773515 -1.070235\n-0.175774 -0.190432 6.608612\nCe Cu N O\n2 1 2 2\ndirect\n0.650797 0.650796 0.301593 Ce\n0.349204 0.349203 0.698405 Ce\n0.000000 0.000000 0.000000 Cu\n0.750001 0.250000 0.499999 N\n0.250000 0.749999 0.499999 N\n0.500001 -0.000000 -0.000000 O\n-0.000001 0.499999 -0.000001 O\n",
"nsites": 7,
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"elements": [
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"O"
],
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"density": 7.220516606983884,
"density_atomic": 0.07538092100189883,
"volume": 92.86169374109492,
"volume_molar": 7.988945584584066,
"formula_full": "Ce2 Cu1 N2 O2",
"formula_reduced": "Ce2Cu(NO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
},
{
"id": "jvasp-10723",
"created_at": "2022-09-04T14:38:03.810526Z",
"updated_at": "2022-09-04T14:38:03.810550Z",
"structure_string": "Ca2 C4 S4 N4\n1.0\n5.802483 0.029833 0.076542\n2.249011 5.348986 0.076542\n0.006243 0.004171 7.705466\nCa C S N\n2 4 4 4\ndirect\n0.413714 0.586285 0.750000 Ca\n0.586285 0.413715 0.250000 Ca\n0.747539 0.017607 0.899365 C\n0.017607 0.747540 0.399364 C\n0.252460 0.982393 0.100635 C\n0.982392 0.252460 0.600635 C\n0.860228 0.734331 0.826936 S\n0.265669 0.139771 0.673064 S\n0.139770 0.265669 0.173064 S\n0.734330 0.860230 0.326936 S\n0.659222 0.226972 0.950639 N\n0.226972 0.659223 0.450638 N\n0.773027 0.340777 0.549362 N\n0.340777 0.773028 0.049361 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"C",
"S",
"N"
],
"chemical_system": "C-Ca-N-S",
"density": 2.174409804405528,
"density_atomic": 0.0586665199395144,
"volume": 238.63696047480062,
"volume_molar": 10.26503833227004,
"formula_full": "Ca2 C4 S4 N4",
"formula_reduced": "CaC2(SN)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 15
},
{
"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,
"nelements": 4,
"elements": [
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"Si",
"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",
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"spacegroup": 12
},
{
"id": "jvasp-107150",
"created_at": "2022-09-04T14:36:57.966995Z",
"updated_at": "2022-09-04T14:36:57.967014Z",
"structure_string": "La2 Cu1 N2 F2\n1.0\n3.854941 -0.006910 -5.937360\n-0.343894 3.839578 -5.937360\n0.006330 0.006910 7.079037\nLa Cu N F\n2 1 2 2\ndirect\n0.376367 0.376367 0.000000 La\n0.623634 0.623634 0.000001 La\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 N\n0.000001 0.500000 0.500001 N\n0.750000 0.250000 0.500000 F\n0.250001 0.750001 0.500001 F\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.437510809218932,
"density_atomic": 0.06661636220592043,
"volume": 105.07928935479886,
"volume_molar": 9.040032449362405,
"formula_full": "La2 Cu1 N2 F2",
"formula_reduced": "La2Cu(NF)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.8611925021428568,
"spacegroup": 139
},
{
"id": "jvasp-57430",
"created_at": "2022-09-04T14:37:02.534880Z",
"updated_at": "2022-09-04T14:37:02.534911Z",
"structure_string": "Ba4 Mn4 Bi4 O2\n1.0\n2.410161 -4.174522 0.000000\n2.410161 4.174522 -0.000000\n-0.000000 0.000000 20.151322\nBa Mn Bi O\n4 4 4 2\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.848644 Mn\n0.333333 0.666667 0.151356 Mn\n0.666667 0.333333 0.651356 Mn\n0.333333 0.666667 0.348644 Mn\n0.666667 0.333333 0.113102 Bi\n0.666667 0.333333 0.386898 Bi\n0.333333 0.666667 0.613102 Bi\n0.333333 0.666667 0.886898 Bi\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Bi-Mn-O",
"density": 6.703571988757607,
"density_atomic": 0.0345256360799707,
"volume": 405.4957877552847,
"volume_molar": 17.44251936749578,
"formula_full": "Ba4 Mn4 Bi4 O2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 194
},
{
"id": "jvasp-7722",
"created_at": "2022-09-04T14:37:03.252319Z",
"updated_at": "2022-09-04T14:37:03.252346Z",
"structure_string": "Dy2 Fe2 Si2 C1\n1.0\n3.681250 0.000000 1.352328\n1.490231 5.194727 1.629991\n0.011509 -0.012779 5.655304\nDy Fe Si C\n2 2 2 1\ndirect\n0.059410 0.674702 0.206478 Dy\n0.940590 0.325298 0.793521 Dy\n0.299512 0.806230 0.594746 Fe\n0.700487 0.193770 0.405254 Fe\n0.662963 0.890890 0.783183 Si\n0.337036 0.109111 0.216816 Si\n0.500000 0.500000 0.500000 C\n",
"nsites": 7,
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],
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"density": 7.754187812528224,
"density_atomic": 0.06474470118222356,
"volume": 108.11695586173984,
"volume_molar": 9.301364667744348,
"formula_full": "Dy2 Fe2 Si2 C1",
"formula_reduced": "Dy2Fe2Si2C",
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"spacegroup": 12
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{
"id": "jvasp-106928",
"created_at": "2022-09-04T14:36:52.427901Z",
"updated_at": "2022-09-04T14:36:52.427925Z",
"structure_string": "Ca2 Cu1 S2 O2\n1.0\n3.848878 -0.000000 0.000000\n0.000000 3.848878 0.000000\n0.000000 0.000000 7.717241\nCa Cu S O\n2 1 2 2\ndirect\n0.500000 0.500000 0.705507 Ca\n0.500000 0.500000 0.294492 Ca\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.860279 S\n0.000000 0.000000 0.139721 S\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"volume": 114.32214210571581,
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"formula_full": "Ca2 Cu1 S2 O2",
"formula_reduced": "Ca2Cu(SO)2",
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"energy_above_hull": 0.93284547,
"spacegroup": 123
}
]
}