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{
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"results": [
{
"id": "jvasp-49213",
"created_at": "2022-09-04T14:38:09.197421Z",
"updated_at": "2022-09-04T14:38:09.197438Z",
"structure_string": "Li16 Ta2 N8 O1\n1.0\n5.619302 -0.002712 7.164945\n2.472608 5.046064 7.164945\n-0.004352 -0.002712 9.105655\nLi Ta N O\n16 2 8 1\ndirect\n0.582498 0.582497 0.582497 Li\n0.825396 0.167276 0.581429 Li\n0.167277 0.581430 0.825396 Li\n0.174604 0.832724 0.418570 Li\n0.832724 0.418570 0.174603 Li\n0.581430 0.825396 0.167275 Li\n0.058867 0.329687 0.682632 Li\n0.682632 0.058867 0.329686 Li\n0.418570 0.174604 0.832724 Li\n0.941134 0.670313 0.317367 Li\n0.317368 0.941133 0.670313 Li\n0.670314 0.317368 0.941133 Li\n0.077676 0.077676 0.077676 Li\n0.329687 0.682632 0.058866 Li\n0.922325 0.922324 0.922323 Li\n0.417503 0.417503 0.417502 Li\n0.249423 0.249422 0.249422 Ta\n0.750578 0.750577 0.750577 Ta\n0.327084 0.327084 0.327083 N\n0.774951 0.089170 0.462527 N\n0.089170 0.462528 0.774951 N\n0.910831 0.537472 0.225048 N\n0.225050 0.910830 0.537472 N\n0.537472 0.225050 0.910830 N\n0.462528 0.774950 0.089169 N\n0.672917 0.672916 0.672916 N\n0.000000 0.000000 0.000000 O\n",
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"volume_molar": 5.765056408133249,
"formula_full": "Li16 Ta2 N8 O1",
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"formula_anonymous": "AB2C8D16",
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"spacegroup": 148
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{
"id": "jvasp-44721",
"created_at": "2022-09-04T14:38:09.969981Z",
"updated_at": "2022-09-04T14:38:09.969991Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n5.766875 0.000000 0.000000\n2.883437 4.952762 0.039649\n2.883437 1.688303 4.656292\nLi Mn Ni O\n2 2 2 8\ndirect\n0.122077 0.127923 0.127923 Li\n0.877923 0.872076 0.872077 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000001 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.265205 0.263033 0.263033 O\n0.266392 0.256306 0.710910 O\n0.266392 0.710910 0.256306 O\n0.708729 0.263033 0.263033 O\n0.291272 0.736966 0.736967 O\n0.733608 0.743693 0.289090 O\n0.733609 0.289089 0.743693 O\n0.734796 0.736966 0.736967 O\n",
"nsites": 14,
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"elements": [
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"density": 4.622474730888727,
"density_atomic": 0.10557528687281016,
"volume": 132.6067909895072,
"volume_molar": 5.704119721933657,
"formula_full": "Li2 Mn2 Ni2 O8",
"formula_reduced": "LiMnNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.3212176630541874,
"spacegroup": 74
},
{
"id": "jvasp-112266",
"created_at": "2022-09-04T14:38:26.451508Z",
"updated_at": "2022-09-04T14:38:26.451527Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n7.958267 0.002552 1.014951\n6.991031 3.802566 1.014951\n0.020107 0.005118 9.735504\nTb Se N O\n6 4 2 2\ndirect\n0.391966 0.391967 0.944939 Tb\n0.608034 0.608034 0.055060 Tb\n0.045930 0.045930 0.739741 Tb\n0.954070 0.954071 0.260258 Tb\n0.196185 0.196186 0.325488 Tb\n0.803814 0.803815 0.674511 Tb\n0.212960 0.212961 0.850523 Se\n0.787039 0.787040 0.149476 Se\n0.371721 0.371721 0.472754 Se\n0.628279 0.628280 0.527245 Se\n0.096563 0.096563 0.188453 N\n0.903437 0.903438 0.811546 N\n0.536737 0.536738 0.861147 O\n0.463263 0.463263 0.138852 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Se",
"N",
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],
"chemical_system": "N-O-Se-Tb",
"density": 7.499467021814257,
"density_atomic": 0.04756114032753698,
"volume": 294.3579549099724,
"volume_molar": 12.66189313066848,
"formula_full": "Tb6 Se4 N2 O2",
"formula_reduced": "Tb3Se2NO",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.037254097619048,
"spacegroup": 12
},
{
"id": "jvasp-112349",
"created_at": "2022-09-04T14:38:27.238197Z",
"updated_at": "2022-09-04T14:38:27.238228Z",
"structure_string": "Sm3 Mg1 Ti4 O14\n1.0\n6.258830 -0.001205 3.446197\n2.035991 5.918420 3.446197\n-0.001690 -0.001205 7.144874\nSm Mg Ti O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000001 Sm\n0.500000 -0.000001 0.500000 Sm\n0.500000 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500000 -0.000000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.677698 0.070556 0.677698 O\n0.080021 0.671917 0.080022 O\n0.080022 0.080021 0.671917 O\n0.677698 0.677697 0.070558 O\n0.671917 0.080021 0.080022 O\n0.070557 0.677697 0.677698 O\n0.322302 0.322301 0.929443 O\n0.919979 0.328081 0.919979 O\n0.919979 0.919977 0.328084 O\n0.385966 0.385966 0.385967 O\n0.328083 0.919977 0.919979 O\n0.929443 0.322301 0.322303 O\n0.322302 0.929442 0.322303 O\n0.614034 0.614033 0.614034 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.58783328051163,
"density_atomic": 0.08310268800486824,
"volume": 264.7327123607749,
"volume_molar": 7.246625716423537,
"formula_full": "Sm3 Mg1 Ti4 O14",
"formula_reduced": "Sm3MgTi4O14",
"formula_anonymous": "AB3C4D14",
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"spacegroup": 166
},
{
"id": "jvasp-22903",
"created_at": "2022-09-04T14:38:29.279037Z",
"updated_at": "2022-09-04T14:38:29.279062Z",
"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"F"
],
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"density": 5.105924148042577,
"density_atomic": 0.06728399902944669,
"volume": 594.494985092876,
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"formula_full": "K4 Hf4 Pd4 F28",
"formula_reduced": "KHfPdF7",
"formula_anonymous": "ABCD7",
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"spacegroup": 52
},
{
"id": "jvasp-108980",
"created_at": "2022-09-04T14:38:27.228665Z",
"updated_at": "2022-09-04T14:38:27.228694Z",
"structure_string": "K2 Hg1 Au1 Br6\n1.0\n6.706395 -0.000000 3.871939\n2.235465 6.322850 3.871939\n-0.000000 -0.000000 7.743878\nK Hg Au Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500001 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n0.755230 0.244770 0.244770 Br\n0.244771 0.244770 0.755230 Br\n0.244771 0.755230 0.755229 Br\n0.244771 0.755230 0.244770 Br\n0.755230 0.244770 0.755229 Br\n0.755231 0.755230 0.244770 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"Au",
"Br"
],
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"density": 4.830282375241014,
"density_atomic": 0.030453659622910162,
"volume": 328.3677601911936,
"volume_molar": 19.77476872917293,
"formula_full": "K2 Hg1 Au1 Br6",
"formula_reduced": "K2HgAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-117397",
"created_at": "2022-09-04T14:38:26.466608Z",
"updated_at": "2022-09-04T14:38:26.466623Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n5.117299 -0.024434 -0.969565\n-2.341510 5.483746 -1.045428\n0.087955 0.004795 10.312150\nLi Mn O F\n8 4 4 12\ndirect\n0.250000 0.375001 0.250000 Li\n0.250002 0.875000 0.250000 Li\n0.750000 0.625003 0.750001 Li\n0.750000 0.125003 0.750000 Li\n0.311639 0.801001 0.862534 Li\n0.311638 0.301000 0.862534 Li\n0.188363 0.449002 0.637466 Li\n0.188362 0.949002 0.637466 Li\n0.856400 0.550809 0.377855 Mn\n0.643603 0.699193 0.122146 Mn\n0.856402 0.050811 0.377855 Mn\n0.643600 0.199190 0.122146 Mn\n0.574652 0.732222 0.299462 O\n0.574651 0.232219 0.299460 O\n0.925352 0.017783 0.200541 O\n0.925351 0.517781 0.200539 O\n0.443619 0.790130 0.699028 F\n0.443619 0.290129 0.699028 F\n0.056384 0.459873 0.800973 F\n0.056383 0.959873 0.800973 F\n0.849780 0.586379 0.560089 F\n0.849781 0.086379 0.560088 F\n0.650223 0.663624 0.939912 F\n0.650222 0.163623 0.939913 F\n0.338110 0.376883 0.068696 F\n0.338111 0.876884 0.068696 F\n0.161891 0.373118 0.431304 F\n0.161892 0.873119 0.431305 F\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09678679350863861,
"volume": 289.29566715629323,
"volume_molar": 6.222068674547525,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 2
},
{
"id": "jvasp-45234",
"created_at": "2022-09-04T14:38:10.075888Z",
"updated_at": "2022-09-04T14:38:10.075914Z",
"structure_string": "Li2 Cr3 Sn1 O8\n1.0\n5.889768 -0.044230 -0.031275\n2.906581 5.122804 -0.031275\n2.906581 1.678115 4.840250\nLi Cr Sn O\n2 3 1 8\ndirect\n0.122261 0.122261 0.122261 Li\n0.497540 0.497540 0.497538 Li\n0.016975 0.497388 0.497388 Cr\n0.497388 0.016976 0.497388 Cr\n0.497389 0.497388 0.016974 Cr\n0.885944 0.885944 0.885941 Sn\n0.261928 0.261928 0.261927 O\n0.246359 0.246360 0.714733 O\n0.246360 0.714734 0.246358 O\n0.714734 0.246360 0.246358 O\n0.292734 0.738620 0.738619 O\n0.738620 0.292734 0.738619 O\n0.738620 0.738620 0.292732 O\n0.743157 0.743157 0.743155 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 147.2891585748299,
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"formula_full": "Li2 Cr3 Sn1 O8",
"formula_reduced": "Li2Cr3SnO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 160
},
{
"id": "jvasp-55279",
"created_at": "2022-09-04T14:38:14.986781Z",
"updated_at": "2022-09-04T14:38:14.986801Z",
"structure_string": "Sr6 Ho2 Rh2 O12\n1.0\n6.806285 -0.000847 -0.244596\n-0.253514 6.801563 -0.244596\n-0.000815 -0.000847 6.810679\nSr Ho Rh O\n6 2 2 12\ndirect\n0.750001 0.380257 0.119742 Sr\n0.119743 0.749999 0.380257 Sr\n0.380258 0.119742 0.750000 Sr\n0.880259 0.249999 0.619742 Sr\n0.250001 0.619742 0.880257 Sr\n0.619743 0.880257 0.249999 Sr\n0.250000 0.250000 0.250000 Ho\n0.750001 0.749999 0.749999 Ho\n0.000000 0.000000 0.000000 Rh\n0.500001 0.499999 0.499999 Rh\n0.090513 0.292211 0.956534 O\n0.792212 0.590511 0.456533 O\n0.543467 0.207788 0.409488 O\n0.409489 0.543466 0.207788 O\n0.207789 0.409487 0.543466 O\n0.707790 0.043465 0.909488 O\n0.909489 0.707788 0.043465 O\n0.043467 0.909487 0.707788 O\n0.456535 0.792210 0.590511 O\n0.590513 0.456533 0.792211 O\n0.956535 0.090511 0.292211 O\n0.292212 0.956533 0.090511 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.6013084547801615,
"density_atomic": 0.06977812745379638,
"volume": 315.2850442220209,
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"formula_full": "Sr6 Ho2 Rh2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-44527",
"created_at": "2022-09-04T14:38:10.113543Z",
"updated_at": "2022-09-04T14:38:10.113572Z",
"structure_string": "Li2 Mn3 V1 O8\n1.0\n5.758471 -0.005239 -0.003705\n2.874698 4.989602 -0.003705\n2.874698 1.659708 4.705477\nLi Mn V O\n2 3 1 8\ndirect\n0.122941 0.122941 0.122942 Li\n0.877058 0.877058 0.877061 Li\n-0.000000 0.500000 0.500001 Mn\n0.500000 -0.000000 0.500001 Mn\n0.500000 0.499999 0.000001 Mn\n0.500000 0.499999 0.500001 V\n0.262445 0.262445 0.262446 O\n0.258021 0.258021 0.715996 O\n0.258021 0.715995 0.258022 O\n0.715995 0.258020 0.258022 O\n0.284005 0.741979 0.741981 O\n0.741979 0.284004 0.741981 O\n0.741979 0.741978 0.284006 O\n0.737554 0.737554 0.737557 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Mn-O-V",
"density": 4.3878774144030555,
"density_atomic": 0.1034417927839553,
"volume": 135.34181517174477,
"volume_molar": 5.821767583415362,
"formula_full": "Li2 Mn3 V1 O8",
"formula_reduced": "Li2Mn3VO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1786667088669955,
"spacegroup": 166
},
{
"id": "jvasp-51711",
"created_at": "2022-09-04T14:38:15.062141Z",
"updated_at": "2022-09-04T14:38:15.062167Z",
"structure_string": "Sr1 Mg2 Fe1 H8\n1.0\n2.241091 -3.881685 0.000000\n2.241091 3.881685 0.000000\n-0.000000 -0.000000 6.547043\nSr Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333332 0.877000 Mg\n0.333332 0.666667 0.123000 Mg\n0.000000 0.000000 0.000000 Fe\n0.838247 0.161753 0.144690 H\n0.323506 0.161753 0.144690 H\n0.838246 0.676494 0.144690 H\n0.161753 0.838247 0.855309 H\n0.676494 0.838246 0.855309 H\n0.161753 0.323506 0.855309 H\n0.666667 0.333332 0.585853 H\n0.333332 0.666667 0.414147 H\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.10534799542437932,
"volume": 113.90819494627988,
"volume_molar": 5.71642653070015,
"formula_full": "Sr1 Mg2 Fe1 H8",
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"formula_anonymous": "ABC2D8",
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"spacegroup": 164
},
{
"id": "jvasp-44914",
"created_at": "2022-09-04T14:38:10.128943Z",
"updated_at": "2022-09-04T14:38:10.128960Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.050100 -0.005592 0.000516\n1.598163 4.756393 -0.000661\n2.523991 -0.001122 7.335378\nLi Ti Co O\n4 2 4 10\ndirect\n0.199538 0.999958 0.600904 Li\n0.002604 0.000072 0.994680 Li\n0.700477 0.499945 0.599099 Li\n0.897336 0.500000 0.205322 Li\n0.098853 0.499949 0.802340 Ti\n0.801160 0.999975 0.397660 Ti\n0.302261 0.499955 0.395462 Co\n0.497565 0.500181 0.004789 Co\n0.597717 0.999882 0.804537 Co\n0.402394 0.000019 0.195211 Co\n0.950030 0.749960 0.599983 O\n0.042444 0.235582 0.398382 O\n0.340807 0.735632 0.801602 O\n0.450012 0.249960 0.600018 O\n0.133846 0.757025 0.207186 O\n0.241097 0.257026 0.992813 O\n0.857524 0.264431 0.801644 O\n0.658946 0.243034 0.207181 O\n0.559187 0.764380 0.398373 O\n0.766189 0.743035 0.992819 O\n",
"nsites": 20,
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"elements": [
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"volume": 176.25705465252668,
"volume_molar": 5.307223965302643,
"formula_full": "Li4 Ti2 Co4 O10",
"formula_reduced": "Li2TiCo2O5",
"formula_anonymous": "AB2C2D5",
"energy_above_hull": 2.6577617633333337,
"spacegroup": 15
}
]
}