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"results": [
{
"id": "jvasp-10083",
"created_at": "2022-09-04T14:38:09.046361Z",
"updated_at": "2022-09-04T14:38:09.046370Z",
"structure_string": "Li4 Al4 Se8\n1.0\n6.573855 0.000000 0.000000\n0.000000 6.871569 0.000000\n0.000000 0.000000 8.242735\nLi Al Se\n4 4 8\ndirect\n0.002291 0.586778 0.877690 Li\n0.502292 0.413222 0.122309 Li\n0.502292 0.913222 0.377690 Li\n0.002291 0.086778 0.622309 Li\n0.999595 0.574798 0.374075 Al\n0.499595 0.425202 0.625924 Al\n0.499595 0.925202 0.874075 Al\n0.999595 0.074798 0.125925 Al\n0.115871 0.907987 0.365985 Se\n0.615872 0.092013 0.634015 Se\n0.615872 0.592013 0.865984 Se\n0.115871 0.407987 0.134015 Se\n0.632043 0.567233 0.381529 Se\n0.132043 0.432767 0.618470 Se\n0.132043 0.932767 0.881529 Se\n0.632043 0.067233 0.118470 Se\n",
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"formula_full": "Li4 Al4 Se8",
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{
"id": "jvasp-35206",
"created_at": "2022-09-04T14:38:07.909873Z",
"updated_at": "2022-09-04T14:38:07.909894Z",
"structure_string": "Zn4 Si4 N8\n1.0\n5.074498 0.000000 0.000000\n0.000000 5.283628 0.000000\n0.000000 0.000000 6.305187\nZn Si N\n4 4 8\ndirect\n0.994226 0.916332 0.375303 Zn\n0.494226 0.083668 0.624697 Zn\n0.494226 0.583669 0.875303 Zn\n0.994226 0.416332 0.124697 Zn\n0.493921 0.572705 0.374913 Si\n0.993921 0.427295 0.625087 Si\n0.993921 0.927295 0.874914 Si\n0.493921 0.072705 0.125087 Si\n0.148580 0.555503 0.401427 N\n0.648580 0.444498 0.598573 N\n0.648580 0.944498 0.901428 N\n0.148580 0.055503 0.098573 N\n0.089274 0.607922 0.847943 N\n0.589274 0.392079 0.152057 N\n0.589274 0.892079 0.347943 N\n0.089274 0.107921 0.652058 N\n",
"nsites": 16,
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"elements": [
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"Si",
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],
"chemical_system": "N-Si-Zn",
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"density_atomic": 0.09464478576523974,
"volume": 169.05315882574834,
"volume_molar": 6.362886989820581,
"formula_full": "Zn4 Si4 N8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-44364",
"created_at": "2022-09-04T14:38:08.664517Z",
"updated_at": "2022-09-04T14:38:08.664540Z",
"structure_string": "Li3 Mn4 Ni1 O8\n1.0\n0.061187 3.149165 -5.002554\n1.781251 -2.597717 -5.002554\n-5.138691 1.592822 -2.428324\nLi Mn Ni O\n3 4 1 8\ndirect\n-0.000000 -0.000000 0.500000 Li\n0.500000 -0.000001 0.499999 Li\n0.500000 0.499999 0.499999 Li\n-0.000001 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000001 -0.000000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.499999 -0.000000 Ni\n0.456974 0.250131 0.793157 O\n0.994553 0.264349 0.763408 O\n0.500941 0.757960 0.763408 O\n0.025641 0.750505 0.724862 O\n0.974358 0.249494 0.275136 O\n0.499059 0.242039 0.236591 O\n0.005446 0.735650 0.236591 O\n0.543025 0.749867 0.206842 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.792723741551113,
"density_atomic": 0.10808295336576915,
"volume": 148.03444485693842,
"volume_molar": 5.571776651605884,
"formula_full": "Li3 Mn4 Ni1 O8",
"formula_reduced": "Li3Mn4NiO8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.959268710344827,
"spacegroup": 12
},
{
"id": "jvasp-43525",
"created_at": "2022-09-04T14:38:08.626217Z",
"updated_at": "2022-09-04T14:38:08.626244Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n-5.026554 0.000112 -0.000841\n-0.000277 -5.807134 -0.000717\n1.681202 2.902745 4.818282\nLi V Cr O\n4 1 3 8\ndirect\n0.005295 0.752205 0.004395 Li\n0.994705 0.247793 0.995604 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.499999 0.500000 V\n-0.000006 0.252994 0.500003 Cr\n0.000006 0.747004 0.499996 Cr\n0.500000 -0.000000 0.500000 Cr\n0.758984 0.382578 0.265139 O\n0.758231 0.888382 0.276745 O\n0.255583 0.132759 0.268234 O\n0.744417 0.867239 0.731765 O\n0.744414 0.364505 0.731772 O\n0.241016 0.617420 0.734860 O\n0.255586 0.635493 0.268228 O\n0.241769 0.111617 0.723254 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.282690858193234,
"density_atomic": 0.11377667230500035,
"volume": 140.62636633552535,
"volume_molar": 5.292948578999119,
"formula_full": "Li4 V1 Cr3 O8",
"formula_reduced": "Li4VCr3O8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-30191",
"created_at": "2022-09-04T14:38:09.114291Z",
"updated_at": "2022-09-04T14:38:09.114310Z",
"structure_string": "Mg4 Cl8 O4\n1.0\n7.501112 0.000000 -0.773037\n0.000000 5.527039 0.000000\n-1.270631 0.000000 7.697483\nMg Cl O\n4 8 4\ndirect\n0.163552 0.741652 0.830138 Mg\n0.163552 0.758349 0.330138 Mg\n0.836448 0.241652 0.669861 Mg\n0.836448 0.258349 0.169862 Mg\n0.192153 0.284377 0.959047 Cl\n0.192153 0.215623 0.459048 Cl\n0.357898 0.768377 0.630914 Cl\n0.357898 0.731623 0.130914 Cl\n0.642102 0.268377 0.869085 Cl\n0.642102 0.231623 0.369085 Cl\n0.807847 0.784377 0.540952 Cl\n0.807847 0.715623 0.040953 Cl\n0.940894 0.576551 0.679466 O\n0.940894 0.923449 0.179466 O\n0.059105 0.076551 0.820533 O\n0.059105 0.423449 0.320533 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O",
"density": 2.3547195215833083,
"density_atomic": 0.05100405147070778,
"volume": 313.7005696339434,
"volume_molar": 11.807181167673681,
"formula_full": "Mg4 Cl8 O4",
"formula_reduced": "MgCl2O",
"formula_anonymous": "ABC2",
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"spacegroup": 14
},
{
"id": "jvasp-11287",
"created_at": "2022-09-04T14:38:16.812358Z",
"updated_at": "2022-09-04T14:38:16.812368Z",
"structure_string": "Mg2 Cr4 S10\n1.0\n0.000000 6.058066 -0.004345\n3.749369 0.000000 0.000000\n0.000000 -0.011273 -14.218649\nMg Cr S\n2 4 10\ndirect\n0.081296 0.500000 0.250017 Mg\n0.918705 0.000000 0.749983 Mg\n0.543686 0.000000 0.099867 Cr\n0.456320 0.500000 0.900131 Cr\n0.456308 0.500000 0.599869 Cr\n0.543700 0.000000 0.400135 Cr\n0.622758 0.500000 0.750005 S\n0.377239 0.000000 0.249998 S\n0.345199 0.500000 0.060254 S\n0.654797 0.000000 0.939747 S\n0.345204 0.500000 0.439732 S\n0.654794 0.000000 0.560264 S\n0.876498 0.000000 0.349747 S\n0.123505 0.500000 0.650253 S\n0.123509 0.500000 0.849730 S\n0.876493 0.000000 0.150270 S\n",
"nsites": 16,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-Mg-S",
"density": 2.9679601175445947,
"density_atomic": 0.049541507490681966,
"volume": 322.96150865028415,
"volume_molar": 12.155747907212305,
"formula_full": "Mg2 Cr4 S10",
"formula_reduced": "MgCr2S5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.56525548125,
"spacegroup": 59
},
{
"id": "jvasp-9218",
"created_at": "2022-09-04T14:38:17.238995Z",
"updated_at": "2022-09-04T14:38:17.239014Z",
"structure_string": "Mg4 Sn4 O8\n1.0\n3.326649 -0.245740 -0.456612\n1.027042 10.311013 1.648507\n-0.368088 2.765683 8.070204\nMg Sn O\n4 4 8\ndirect\n0.821031 0.860949 0.115438 Mg\n0.195216 0.111563 0.865370 Mg\n0.125327 0.902492 0.723972 Mg\n0.890870 0.070025 0.256843 Mg\n0.314913 0.609104 0.099214 Sn\n0.531944 0.719668 0.533097 Sn\n0.484278 0.252850 0.447713 Sn\n0.701343 0.363399 0.881600 Sn\n0.138869 0.330281 0.753825 O\n0.410265 0.143962 0.297879 O\n0.605927 0.828562 0.682926 O\n0.877385 0.642237 0.226977 O\n0.763501 0.096384 0.003134 O\n-0.052503 0.853500 0.365487 O\n0.252748 0.876147 0.977672 O\n0.068718 0.119018 0.615319 O\n",
"nsites": 16,
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"elements": [
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"Sn",
"O"
],
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"density": 4.4572182744148,
"density_atomic": 0.061348295633478635,
"volume": 260.80594146561054,
"volume_molar": 9.816313065938923,
"formula_full": "Mg4 Sn4 O8",
"formula_reduced": "MgSnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-47021",
"created_at": "2022-09-04T14:38:07.854899Z",
"updated_at": "2022-09-04T14:38:07.854929Z",
"structure_string": "Li2 V2 Si1 Ge1 O10\n1.0\n6.396969 0.041316 0.000000\n0.041316 6.396969 0.000000\n0.000000 0.000000 4.543102\nLi V Si Ge O\n2 2 1 1 10\ndirect\n0.011056 0.511056 0.000000 Li\n0.488945 0.988944 0.000000 Li\n0.250000 0.250000 0.612969 V\n0.750001 0.750001 0.387031 V\n0.250001 0.750000 0.500000 Si\n0.750000 0.250001 0.500000 Ge\n0.040262 0.745191 0.289734 O\n0.245191 0.540262 0.710266 O\n0.250000 0.250000 0.254796 O\n0.254810 0.959738 0.710266 O\n0.459739 0.754809 0.289734 O\n0.529637 0.241872 0.735856 O\n0.741871 0.029638 0.264143 O\n0.758129 0.470363 0.264143 O\n0.750001 0.750001 0.745203 O\n0.970363 0.258129 0.735856 O\n",
"nsites": 16,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Si-V",
"density": 3.3628952155672978,
"density_atomic": 0.08606709006623288,
"volume": 185.9014867086503,
"volume_molar": 6.997030752829758,
"formula_full": "Li2 V2 Si1 Ge1 O10",
"formula_reduced": "Li2V2SiGeO10",
"formula_anonymous": "ABC2D2E10",
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},
{
"id": "jvasp-46252",
"created_at": "2022-09-04T14:38:05.876551Z",
"updated_at": "2022-09-04T14:38:05.876578Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n3.729439 3.749539 0.000000\n-3.729439 3.749539 0.000000\n0.000000 0.000000 6.303716\nLi Al Co O\n4 2 2 8\ndirect\n0.314312 0.685689 0.500000 Li\n0.182148 0.182148 0.750000 Li\n0.817852 0.817852 0.250000 Li\n0.685689 0.314312 0.000000 Li\n0.323905 0.676095 0.000000 Al\n0.676095 0.323905 0.500000 Al\n0.825906 0.825906 0.750000 Co\n0.174094 0.174094 0.250000 Co\n0.197901 0.817923 0.232576 O\n0.182078 0.802099 0.767425 O\n0.295849 0.339392 0.009827 O\n0.660608 0.704151 0.990174 O\n0.339392 0.295849 0.490174 O\n0.704151 0.660608 0.509827 O\n0.802099 0.182078 0.732576 O\n0.817923 0.197901 0.267424 O\n",
"nsites": 16,
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"elements": [
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"Co",
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],
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"density_atomic": 0.09075529337011484,
"volume": 176.2982566179297,
"volume_molar": 6.635580731848588,
"formula_full": "Li4 Al2 Co2 O8",
"formula_reduced": "Li2AlCoO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 20
},
{
"id": "jvasp-13058",
"created_at": "2022-09-04T14:38:16.214328Z",
"updated_at": "2022-09-04T14:38:16.214346Z",
"structure_string": "Zn4 C4 N8\n1.0\n5.034718 0.000000 2.196733\n2.517359 6.217700 1.098366\n0.030848 0.000000 6.797231\nZn C N\n4 4 8\ndirect\n0.170667 0.704334 0.204334 Zn\n0.625000 0.204334 0.295666 Zn\n0.125001 0.795666 0.704334 Zn\n0.079334 0.295666 0.795666 Zn\n0.691617 0.183383 0.683383 C\n0.625001 0.683384 0.816616 C\n0.558384 0.816617 0.316616 C\n0.125000 0.316617 0.183383 C\n0.271048 0.379012 0.236482 N\n0.349941 0.763518 0.379012 N\n0.886543 0.620988 0.763517 N\n0.492470 0.236482 0.620988 N\n0.978953 0.263518 0.120987 N\n0.900061 0.120988 0.736482 N\n0.757531 0.879012 0.263518 N\n0.363459 0.736482 0.879012 N\n",
"nsites": 16,
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],
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"volume": 212.36166642999783,
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"formula_full": "Zn4 C4 N8",
"formula_reduced": "ZnCN2",
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"spacegroup": 122
},
{
"id": "jvasp-11729",
"created_at": "2022-09-04T14:38:09.754028Z",
"updated_at": "2022-09-04T14:38:09.754048Z",
"structure_string": "Li4 Fe2 Si2 O8\n1.0\n4.965074 0.000000 0.000000\n0.000000 5.326696 0.000000\n0.000000 0.000000 6.267331\nLi Fe Si O\n4 2 2 8\ndirect\n0.057009 0.667303 0.250371 Li\n0.557009 0.332697 0.249629 Li\n0.557009 0.332697 0.750371 Li\n0.057009 0.667303 0.749629 Li\n0.059266 0.174921 0.500000 Fe\n0.559266 0.825080 0.000000 Fe\n0.050574 0.168838 0.000000 Si\n0.550573 0.831163 0.500000 Si\n0.717616 0.174931 0.000000 O\n0.161042 0.315671 0.216028 O\n0.217616 0.825070 0.500000 O\n0.651441 0.128155 0.500000 O\n0.661041 0.684330 0.716027 O\n0.661041 0.684330 0.283972 O\n0.161042 0.315671 0.783972 O\n0.151442 0.871846 0.000000 O\n",
"nsites": 16,
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"Fe",
"Si",
"O"
],
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"density": 3.242040605631269,
"density_atomic": 0.0965280900685148,
"volume": 165.7548594263425,
"volume_molar": 6.238744344496546,
"formula_full": "Li4 Fe2 Si2 O8",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.2770735124999995,
"spacegroup": 31
},
{
"id": "jvasp-10775",
"created_at": "2022-09-04T14:38:15.180558Z",
"updated_at": "2022-09-04T14:38:15.180584Z",
"structure_string": "Ba2 Zn2 C2 O6 F4\n1.0\n2.448658 -4.241199 -0.000000\n2.448657 4.241199 0.000000\n0.000000 -0.000000 9.826677\nBa Zn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666668 0.750000 Zn\n0.666668 0.333333 0.250000 Zn\n0.666668 0.333333 0.750000 C\n0.333333 0.666668 0.250000 C\n0.275167 0.896811 0.250000 O\n0.378356 0.275167 0.750000 O\n0.621645 0.724834 0.250000 O\n0.724834 0.103190 0.750000 O\n0.103190 0.378356 0.250000 O\n0.896811 0.621645 0.750000 O\n0.666668 0.333333 0.457387 F\n0.333333 0.666668 0.957387 F\n0.666668 0.333333 0.042613 F\n0.333333 0.666668 0.542613 F\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.0783910735405965,
"volume": 204.10487160523522,
"volume_molar": 7.682176666302835,
"formula_full": "Ba2 Zn2 C2 O6 F4",
"formula_reduced": "BaZnCO3F2",
"formula_anonymous": "ABCD2E3",
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"spacegroup": 176
}
]
}