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{
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"results": [
{
"id": "jvasp-107886",
"created_at": "2022-09-04T14:37:49.788791Z",
"updated_at": "2022-09-04T14:37:49.788812Z",
"structure_string": "Mg1 Br2 O6\n1.0\n5.177781 0.009094 2.305017\n2.066992 4.747320 2.305017\n0.110506 0.072550 5.956623\nMg Br O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.639650 0.639650 0.094994 Br\n0.360350 0.360349 0.905006 Br\n0.754704 0.754704 0.233718 O\n0.245296 0.245295 0.766283 O\n0.244367 0.714314 0.770737 O\n0.714314 0.244366 0.770737 O\n0.755634 0.285685 0.229264 O\n0.285686 0.755633 0.229264 O\n",
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],
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"volume": 144.5781733150433,
"volume_molar": 9.674112339187406,
"formula_full": "Mg1 Br2 O6",
"formula_reduced": "Mg(BrO3)2",
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"spacegroup": 12
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{
"id": "jvasp-9688",
"created_at": "2022-09-04T14:38:12.689258Z",
"updated_at": "2022-09-04T14:38:12.689279Z",
"structure_string": "Al4 Zn2 S8\n1.0\n6.169262 -0.000000 3.561825\n2.056421 5.816436 3.561825\n-0.000000 -0.000000 7.123650\nAl Zn S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n0.125000 0.125000 0.125000 Zn\n0.874999 0.875001 0.875001 Zn\n0.259548 0.259548 0.721355 S\n0.740452 0.740453 0.740453 S\n0.259548 0.259548 0.259548 S\n0.740452 0.740453 0.278646 S\n0.278645 0.740453 0.740453 S\n0.740452 0.278645 0.740453 S\n0.721355 0.259548 0.259549 S\n0.259548 0.721356 0.259549 S\n",
"nsites": 14,
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"volume": 255.6187706216562,
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"formula_full": "Al4 Zn2 S8",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-81470",
"created_at": "2022-09-04T14:37:18.602835Z",
"updated_at": "2022-09-04T14:37:18.602853Z",
"structure_string": "Ba2 Li1 Mg1\n1.0\n-17.025810 -0.000000 -9.829856\n-9.909393 -0.479336 -2.496139\n-8.752440 2.793022 -4.500041\nBa Li Mg\n2 1 1\ndirect\n0.840792 -0.000001 -0.000000 Ba\n0.159209 -0.000000 -0.000000 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 -0.000000 Mg\n",
"nsites": 4,
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"elements": [
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"Li",
"Mg"
],
"chemical_system": "Ba-Li-Mg",
"density": 3.217435608402705,
"density_atomic": 0.025336188462547513,
"volume": 157.8769437207528,
"volume_molar": 23.768929446124286,
"formula_full": "Ba2 Li1 Mg1",
"formula_reduced": "Ba2LiMg",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-46765",
"created_at": "2022-09-04T14:38:01.939550Z",
"updated_at": "2022-09-04T14:38:01.939558Z",
"structure_string": "Li4 Si2 Ni2 O8\n1.0\n5.145032 -0.005501 0.014010\n-0.311809 5.387909 -0.109227\n-0.007294 -0.149035 6.134405\nLi Si Ni O\n4 2 2 8\ndirect\n0.799584 0.828016 0.241386 Li\n0.312167 0.685130 0.487443 Li\n0.691003 0.319843 0.009995 Li\n0.200107 0.170488 0.756348 Li\n0.820586 0.824815 0.742331 Si\n0.179250 0.174911 0.255981 Si\n0.307023 0.662502 0.990666 Ni\n0.687456 0.332182 0.521320 Ni\n0.210371 0.870617 0.241753 O\n0.141311 0.806416 0.745560 O\n0.695012 0.684538 0.956187 O\n0.693079 0.700138 0.513697 O\n0.312786 0.304180 0.041418 O\n0.303450 0.309833 0.482379 O\n0.860018 0.202495 0.259314 O\n0.784000 0.126703 0.754223 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.2175125519796244,
"density_atomic": 0.09414060490911386,
"volume": 169.9585424955244,
"volume_molar": 6.39696416420306,
"formula_full": "Li4 Si2 Ni2 O8",
"formula_reduced": "Li2SiNiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.944865625,
"spacegroup": 1
},
{
"id": "jvasp-11988",
"created_at": "2022-09-04T14:36:59.646320Z",
"updated_at": "2022-09-04T14:36:59.646347Z",
"structure_string": "Mg3 Co1\n1.0\n0.000000 3.240227 3.240227\n3.240227 0.000000 3.240227\n3.240227 3.240227 -0.000000\nMg Co\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750001 0.750001 0.750001 Co\n",
"nsites": 4,
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"elements": [
"Mg",
"Co"
],
"chemical_system": "Co-Mg",
"density": 3.2178587815194932,
"density_atomic": 0.05879003056449651,
"volume": 68.03874673294715,
"volume_molar": 10.243472748994947,
"formula_full": "Mg3 Co1",
"formula_reduced": "Mg3Co",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-57990",
"created_at": "2022-09-04T14:37:09.127341Z",
"updated_at": "2022-09-04T14:37:09.127360Z",
"structure_string": "Mg2 Mn4 S8\n1.0\n6.430748 -0.000000 -3.376225\n-1.772561 6.181631 -3.376225\n-0.297823 -0.395225 7.245218\nMg Mn S\n2 4 8\ndirect\n0.375001 0.625001 0.750002 Mg\n0.625000 0.375000 0.250001 Mg\n0.000000 0.000000 0.500001 Mn\n0.000000 0.500000 0.000000 Mn\n0.500001 0.000000 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.761505 0.784585 0.523010 S\n0.761578 0.238497 0.976994 S\n0.215417 0.238497 0.976994 S\n0.238497 0.215416 0.476993 S\n0.238497 0.761578 0.476993 S\n0.238423 0.761504 0.023009 S\n0.761505 0.238423 0.523009 S\n0.784585 0.761504 0.023009 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Mg-Mn-S",
"density": 3.2179275246056815,
"density_atomic": 0.05168843324322984,
"volume": 270.8536343928305,
"volume_molar": 11.650847940508587,
"formula_full": "Mg2 Mn4 S8",
"formula_reduced": "Mg(MnS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-3162",
"created_at": "2022-09-04T14:35:55.194614Z",
"updated_at": "2022-09-04T14:35:55.194641Z",
"structure_string": "K2 Sb2 S4\n1.0\n5.821979 0.004472 -2.332188\n-1.068625 5.723066 -2.332188\n0.002246 0.002706 6.965669\nK Sb S\n2 2 4\ndirect\n0.861893 0.138108 0.750000 K\n0.138109 0.861893 0.250000 K\n0.594563 0.405438 0.250000 Sb\n0.405439 0.594563 0.750000 Sb\n0.213063 0.373563 0.276664 S\n0.626439 0.786938 0.223336 S\n0.373563 0.213063 0.776664 S\n0.786939 0.626438 0.723336 S\n",
"nsites": 8,
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"elements": [
"K",
"Sb",
"S"
],
"chemical_system": "K-S-Sb",
"density": 3.2179340512175933,
"density_atomic": 0.0344530836839539,
"volume": 232.19982493833785,
"volume_molar": 17.47925037782536,
"formula_full": "K2 Sb2 S4",
"formula_reduced": "KSbS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.907301025,
"spacegroup": 15
},
{
"id": "jvasp-87095",
"created_at": "2022-09-04T14:36:03.438204Z",
"updated_at": "2022-09-04T14:36:03.438235Z",
"structure_string": "K4 Mn2 Se4\n1.0\n5.960919 0.000000 -2.556911\n-1.321745 6.172864 -3.081379\n-0.035866 0.060221 8.143180\nK Mn Se\n4 2 4\ndirect\n0.145863 0.479975 0.291725 K\n0.854137 0.520024 0.708275 K\n0.354137 0.188249 0.708275 K\n0.645863 0.811750 0.291725 K\n0.250000 -0.000000 0.000000 Mn\n0.750000 -0.000000 0.000000 Mn\n0.893830 0.092212 0.787662 Se\n0.106170 0.907787 0.212337 Se\n0.606169 0.304550 0.212338 Se\n0.393831 0.695449 0.787662 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Mn",
"Se"
],
"chemical_system": "K-Mn-Se",
"density": 3.2179795075325797,
"density_atomic": 0.033291215063504125,
"volume": 300.37954400056174,
"volume_molar": 18.089278953959962,
"formula_full": "K4 Mn2 Se4",
"formula_reduced": "K2MnSe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.9066699949425284,
"spacegroup": 72
},
{
"id": "jvasp-65203",
"created_at": "2022-09-04T14:36:11.119905Z",
"updated_at": "2022-09-04T14:36:11.119930Z",
"structure_string": "Li4 Be1 Ru1\n1.0\n-0.000000 3.288550 3.288550\n3.288550 -0.000000 3.288550\n3.288550 3.288550 0.000000\nLi Be Ru\n4 1 1\ndirect\n0.127589 0.624137 0.624137 Li\n0.624137 0.624137 0.624137 Li\n0.624137 0.127589 0.624137 Li\n0.624137 0.624137 0.127589 Li\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ru\n",
"nsites": 6,
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"elements": [
"Li",
"Be",
"Ru"
],
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"density": 3.2181071139406647,
"density_atomic": 0.08435443222187461,
"volume": 71.12844982725274,
"volume_molar": 7.1390922816718945,
"formula_full": "Li4 Be1 Ru1",
"formula_reduced": "Li4BeRu",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-121177",
"created_at": "2022-09-04T14:38:55.315138Z",
"updated_at": "2022-09-04T14:38:55.315164Z",
"structure_string": "Al2 N3 O1\n1.0\n4.922235 0.000000 0.000000\n-2.461117 4.262780 -0.000000\n0.000000 -0.000000 2.753743\nAl N O\n2 3 1\ndirect\n0.666666 0.333333 0.499999 Al\n0.333333 0.666666 0.499999 Al\n0.500000 0.500000 0.000000 N\n0.500000 -0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"N",
"O"
],
"chemical_system": "Al-N-O",
"density": 3.2182582100789845,
"density_atomic": 0.10384188916390945,
"volume": 57.78015065316548,
"volume_molar": 5.799336672789475,
"formula_full": "Al2 N3 O1",
"formula_reduced": "Al2N3O",
"formula_anonymous": "AB2C3",
"energy_above_hull": null,
"spacegroup": 191
},
{
"id": "jvasp-99674",
"created_at": "2022-09-04T14:36:41.338630Z",
"updated_at": "2022-09-04T14:36:41.338649Z",
"structure_string": "K3 Ga1 Br6\n1.0\n6.810269 -0.000000 3.931911\n2.270090 6.420784 3.931911\n-0.000000 0.000000 7.863822\nK Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.771508 0.228492 0.228492 Br\n0.228492 0.228492 0.771508 Br\n0.228492 0.771508 0.771508 Br\n0.228492 0.771508 0.228492 Br\n0.771508 0.228492 0.771508 Br\n0.771508 0.771508 0.228492 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Ga-K",
"density": 3.2182915880964202,
"density_atomic": 0.02908131219981553,
"volume": 343.86343818637704,
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"formula_full": "K3 Ga1 Br6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-55602",
"created_at": "2022-09-04T14:36:40.311686Z",
"updated_at": "2022-09-04T14:36:40.311727Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n8.829709 0.031132 0.123925\n0.122635 8.828912 0.123925\n0.031456 0.031132 8.830523\nRb Cd Cl\n8 2 12\ndirect\n0.874909 0.250000 0.625091 Rb\n0.625091 0.874909 0.250001 Rb\n0.250000 0.625091 0.874909 Rb\n0.125091 0.750000 0.374909 Rb\n0.374909 0.125091 0.750000 Rb\n0.750000 0.374909 0.125092 Rb\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.289671 0.939231 0.070570 Cl\n0.439231 0.789672 0.570570 Cl\n0.429431 0.560768 0.210329 Cl\n0.210328 0.429431 0.560769 Cl\n0.560769 0.210328 0.429431 Cl\n0.060769 0.929431 0.710328 Cl\n0.710329 0.060768 0.929431 Cl\n0.929431 0.710328 0.060770 Cl\n0.570569 0.439231 0.789672 Cl\n0.789672 0.570569 0.439232 Cl\n0.070569 0.289672 0.939231 Cl\n0.939231 0.070569 0.289672 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cd-Cl-Rb",
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"formula_full": "Rb8 Cd2 Cl12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 167
}
]
}