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{
"id": "jvasp-106894",
"created_at": "2022-09-04T14:36:50.799668Z",
"updated_at": "2022-09-04T14:36:50.799690Z",
"structure_string": "Li2 Mn2 O2 F4\n1.0\n4.465087 0.002292 2.773792\n-1.736278 4.567130 -2.189567\n-0.022353 0.029637 5.016583\nLi Mn O F\n2 2 2 4\ndirect\n0.410646 0.342065 0.446314 Li\n0.981141 0.842001 0.946264 Li\n0.733533 0.212785 0.734703 Mn\n0.240598 0.712795 0.234710 Mn\n0.362994 0.998143 0.025049 O\n0.106144 0.498163 0.525076 O\n0.002472 0.014050 0.662332 F\n0.632268 0.960287 0.326487 F\n0.497614 0.460326 0.826507 F\n0.845283 0.514030 0.162360 F\n",
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"formula_full": "Li2 Mn2 O2 F4",
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{
"id": "jvasp-104972",
"created_at": "2022-09-04T14:36:50.917789Z",
"updated_at": "2022-09-04T14:36:50.917812Z",
"structure_string": "Ba2 V2 Se4 S2\n1.0\n6.941744 0.004384 0.000000\n-3.524913 5.980202 0.000000\n-0.000000 -0.000000 5.857392\nBa V Se S\n2 2 4 2\ndirect\n0.334290 0.665709 -0.000000 Ba\n0.666218 0.333781 0.500000 Ba\n0.994795 0.005203 0.255879 V\n0.994795 0.005203 0.744121 V\n0.172952 0.827047 0.500000 Se\n0.335327 0.171943 -0.000000 Se\n0.828056 0.664672 -0.000000 Se\n0.827967 0.172031 -0.000000 Se\n0.681244 0.834733 0.500000 S\n0.165266 0.318756 0.500000 S\n",
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"elements": [
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],
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"density": 5.1643025241812595,
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"volume": 243.24861329759597,
"volume_molar": 14.648773889529306,
"formula_full": "Ba2 V2 Se4 S2",
"formula_reduced": "BaVSe2S",
"formula_anonymous": "ABCD2",
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"spacegroup": 38
},
{
"id": "jvasp-107528",
"created_at": "2022-09-04T14:36:57.156470Z",
"updated_at": "2022-09-04T14:36:57.156492Z",
"structure_string": "Rb1 Mn1 Cu1 S2\n1.0\n3.814921 -0.003908 -6.270920\n-0.303018 3.802870 -6.270920\n0.003612 0.003908 7.340167\nRb Mn Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.499999 Cu\n0.647341 0.647341 -0.000001 S\n0.352658 0.352658 -0.000000 S\n",
"nsites": 5,
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"elements": [
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"Mn",
"Cu",
"S"
],
"chemical_system": "Cu-Mn-Rb-S",
"density": 4.173364923102268,
"density_atomic": 0.04687484715433401,
"volume": 106.66701447660516,
"volume_molar": 12.84727551254148,
"formula_full": "Rb1 Mn1 Cu1 S2",
"formula_reduced": "RbMnCuS2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.260165538275862,
"spacegroup": 119
},
{
"id": "jvasp-107356",
"created_at": "2022-09-04T14:36:57.881132Z",
"updated_at": "2022-09-04T14:36:57.881149Z",
"structure_string": "Ce1 Co1 Si2 Rh1\n1.0\n3.767434 -0.008326 -4.344162\n-0.531009 3.729834 -4.344162\n0.007241 0.008326 5.750239\nCe Co Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.749999 0.499999 Co\n0.625498 0.625497 -0.000001 Si\n0.374501 0.374500 -0.000001 Si\n0.749999 0.249999 0.499999 Rh\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Co",
"Si",
"Rh"
],
"chemical_system": "Ce-Co-Rh-Si",
"density": 7.337270964862016,
"density_atomic": 0.06169074039762749,
"volume": 81.04944060927969,
"volume_molar": 9.76182279736685,
"formula_full": "Ce1 Co1 Si2 Rh1",
"formula_reduced": "CeCoSi2Rh",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.94304932,
"spacegroup": 119
},
{
"id": "jvasp-12029",
"created_at": "2022-09-04T14:37:06.843948Z",
"updated_at": "2022-09-04T14:37:06.843967Z",
"structure_string": "Mn2 Sb2 Se4 I2\n1.0\n4.059568 0.000000 -0.000000\n-2.029784 6.677579 -0.165566\n-0.000000 -0.027821 10.084324\nMn Sb Se I\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.708302 0.416601 0.313777 Sb\n0.291700 0.583400 0.686222 Sb\n0.071708 0.143414 0.257874 Se\n0.363552 0.727102 0.443064 Se\n0.928294 0.856586 0.742126 Se\n0.636450 0.272898 0.556935 Se\n0.635632 0.271263 0.926169 I\n0.364370 0.728738 0.073831 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Se",
"I"
],
"chemical_system": "I-Mn-Sb-Se",
"density": 5.607329126367268,
"density_atomic": 0.036583399726772874,
"volume": 273.3480232752039,
"volume_molar": 16.461402726310343,
"formula_full": "Mn2 Sb2 Se4 I2",
"formula_reduced": "MnSbSe2I",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-104635",
"created_at": "2022-09-04T14:36:51.637964Z",
"updated_at": "2022-09-04T14:36:51.637994Z",
"structure_string": "U2 Mn4 Si2 C2\n1.0\n5.650398 0.006473 0.000000\n-4.406374 3.537076 0.000000\n0.000000 0.000000 6.612596\nU Mn Si C\n2 4 2 2\ndirect\n0.557305 0.442696 0.250000 U\n0.442696 0.557305 0.750000 U\n0.833717 0.166283 0.060657 Mn\n0.166285 0.833718 0.939344 Mn\n0.166285 0.833718 0.560657 Mn\n0.833717 0.166283 0.439343 Mn\n0.275640 0.724362 0.250000 Si\n0.724362 0.275638 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 9.736377140195092,
"density_atomic": 0.07555883029609664,
"volume": 132.34720496350243,
"volume_molar": 7.970134974827823,
"formula_full": "U2 Mn4 Si2 C2",
"formula_reduced": "UMn2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 4.957075816551725,
"spacegroup": 63
},
{
"id": "jvasp-105529",
"created_at": "2022-09-04T14:36:49.796391Z",
"updated_at": "2022-09-04T14:36:49.796402Z",
"structure_string": "Ce1 Zn1 Ag1 As2\n1.0\n4.335312 0.000000 0.000000\n-2.167656 3.754490 0.000000\n-0.000000 0.000000 6.913921\nCe Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.990086 Ce\n0.000000 0.000000 0.373569 Zn\n0.666666 0.333333 0.637708 Ag\n0.666666 0.333333 0.243298 As\n0.000000 0.000000 0.755341 As\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"Ag",
"As"
],
"chemical_system": "Ag-As-Ce-Zn",
"density": 6.835275954625027,
"density_atomic": 0.04442979216056892,
"volume": 112.5371008248258,
"volume_molar": 13.554285237788262,
"formula_full": "Ce1 Zn1 Ag1 As2",
"formula_reduced": "CeZnAgAs2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 0.933005332,
"spacegroup": 156
},
{
"id": "jvasp-101144",
"created_at": "2022-09-04T14:36:51.149738Z",
"updated_at": "2022-09-04T14:36:51.149764Z",
"structure_string": "Na1 Li1 Mn1 S2\n1.0\n3.761231 0.000000 0.000000\n-1.880616 3.257321 0.000000\n-0.000000 -0.000000 6.631902\nNa Li Mn S\n1 1 1 2\ndirect\n0.666666 0.333333 0.983732 Na\n0.000000 0.000000 0.639081 Li\n0.333332 0.666666 0.372197 Mn\n0.000000 0.000000 0.283998 S\n0.333332 0.666666 0.720990 S\n",
"nsites": 5,
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"elements": [
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"Li",
"Mn",
"S"
],
"chemical_system": "Li-Mn-Na-S",
"density": 3.045111810658757,
"density_atomic": 0.0615377110505109,
"volume": 81.25099089070666,
"volume_molar": 9.786098080666267,
"formula_full": "Na1 Li1 Mn1 S2",
"formula_reduced": "NaLiMnS2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 1.5421612482758618,
"spacegroup": 156
},
{
"id": "jvasp-107712",
"created_at": "2022-09-04T14:37:02.616267Z",
"updated_at": "2022-09-04T14:37:02.616300Z",
"structure_string": "Dy2 Mn4 Si2 C2\n1.0\n5.586098 0.004483 0.000000\n-4.360468 3.491536 0.000000\n-0.000000 -0.000000 6.961212\nDy Mn Si C\n2 4 2 2\ndirect\n0.544021 0.455979 0.250000 Dy\n0.455979 0.544021 0.750000 Dy\n0.831597 0.168402 0.061849 Mn\n0.168403 0.831598 0.938151 Mn\n0.168403 0.831598 0.561849 Mn\n0.831597 0.168402 0.438151 Mn\n0.265068 0.734933 0.250000 Si\n0.734933 0.265067 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
"C"
],
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"density": 7.635642983001164,
"density_atomic": 0.0735791913782659,
"volume": 135.9079899178375,
"volume_molar": 8.184570456938784,
"formula_full": "Dy2 Mn4 Si2 C2",
"formula_reduced": "DyMn2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.950965916551724,
"spacegroup": 63
},
{
"id": "jvasp-107272",
"created_at": "2022-09-04T14:36:58.274381Z",
"updated_at": "2022-09-04T14:36:58.274391Z",
"structure_string": "Y1 Cu1 Si2 Ni1\n1.0\n3.708121 -0.015223 -4.212725\n-0.539519 3.668694 -4.212725\n0.013203 0.015223 5.612223\nY Cu Si Ni\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.249999 0.749999 0.499998 Cu\n0.622321 0.622321 -0.000002 Si\n0.377678 0.377678 -0.000001 Si\n0.749999 0.250000 0.499998 Ni\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.7813357210732175,
"density_atomic": 0.06512140115902174,
"volume": 76.77967474610017,
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"formula_full": "Y1 Cu1 Si2 Ni1",
"formula_reduced": "YCuSi2Ni",
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"spacegroup": 119
},
{
"id": "jvasp-107576",
"created_at": "2022-09-04T14:36:51.286861Z",
"updated_at": "2022-09-04T14:36:51.286889Z",
"structure_string": "Bi1 Pb1 Br1 O2\n1.0\n3.826635 -0.016754 -5.994334\n-0.340298 3.811511 -5.994334\n0.015393 0.016754 7.111606\nBi Pb Br O\n1 1 1 2\ndirect\n0.342098 0.342098 0.000001 Bi\n0.653058 0.653058 0.000002 Pb\n0.991244 0.991244 0.000003 Br\n0.756801 0.256801 0.500002 O\n0.256800 0.756800 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.394964596205872,
"density_atomic": 0.04786713390147546,
"volume": 104.45580490136426,
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"formula_full": "Bi1 Pb1 Br1 O2",
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"spacegroup": 107
},
{
"id": "jvasp-106844",
"created_at": "2022-09-04T14:36:50.307645Z",
"updated_at": "2022-09-04T14:36:50.307655Z",
"structure_string": "Ba1 Sc1 O2 F1\n1.0\n4.184601 -0.000000 0.000000\n0.000000 4.184601 0.000000\n-0.000000 -0.000000 4.186347\nBa Sc O F\n1 1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n0.000000 0.000000 0.500000 F\n",
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}
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}