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{
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{
"id": "jvasp-56706",
"created_at": "2022-09-04T14:38:33.629077Z",
"updated_at": "2022-09-04T14:38:33.629098Z",
"structure_string": "Tb2 Mo2 Cl2 O8\n1.0\n6.114687 0.002204 1.510404\n1.780334 5.849772 1.510404\n0.012631 0.009363 6.866626\nTb Mo Cl O\n2 2 2 8\ndirect\n0.221773 0.221772 0.890793 Tb\n0.778227 0.778227 0.109208 Tb\n0.362515 0.362514 0.269681 Mo\n0.637485 0.637484 0.730318 Mo\n0.009247 0.009247 0.238323 Cl\n0.990753 0.990752 0.761676 Cl\n0.294499 0.294498 0.535222 O\n0.509995 0.888366 0.846687 O\n0.705501 0.705500 0.464778 O\n0.458477 0.458477 0.797477 O\n0.111633 0.490004 0.153312 O\n0.888367 0.509994 0.846687 O\n0.490005 0.111633 0.153312 O\n0.541523 0.541522 0.202523 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:33.444139Z",
"updated_at": "2022-09-04T14:38:33.444161Z",
"structure_string": "V4 Cd4 Ag4 O16\n1.0\n5.496344 0.000000 0.000000\n-0.000000 7.004749 0.000000\n0.000000 0.000000 9.955601\nV Cd Ag O\n4 4 4 16\ndirect\n0.990268 0.750000 0.678530 V\n0.490269 0.250000 0.821470 V\n0.009731 0.250000 0.321470 V\n0.509730 0.750000 0.178530 V\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.505545 0.750000 0.847750 Ag\n0.005545 0.250000 0.652250 Ag\n0.494454 0.250000 0.152250 Ag\n0.994454 0.750000 0.347750 Ag\n0.652645 0.550774 0.116705 O\n0.152646 0.449226 0.383295 O\n0.652645 0.949226 0.116705 O\n0.152646 0.050774 0.383295 O\n0.347354 0.449226 0.883295 O\n0.847354 0.550774 0.616705 O\n0.203277 0.750000 0.126904 O\n0.439481 0.250000 0.643805 O\n0.796722 0.250000 0.873096 O\n0.296722 0.750000 0.626904 O\n0.560518 0.750000 0.356195 O\n0.060518 0.250000 0.143805 O\n0.847354 0.949226 0.616705 O\n0.939481 0.750000 0.856195 O\n0.703277 0.250000 0.373096 O\n0.347354 0.050774 0.883295 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07305064664581304,
"volume": 383.29571722695823,
"volume_molar": 8.243788435163928,
"formula_full": "V4 Cd4 Ag4 O16",
"formula_reduced": "VCdAgO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-56708",
"created_at": "2022-09-04T14:38:33.819219Z",
"updated_at": "2022-09-04T14:38:33.819245Z",
"structure_string": "Lu2 Mo2 Cl2 O8\n1.0\n5.848818 0.024660 -0.002164\n2.098974 6.131654 -0.024067\n1.442069 1.560334 6.503624\nLu Mo Cl O\n2 2 2 8\ndirect\n0.758517 0.801442 0.130263 Lu\n0.241483 0.198557 0.869736 Lu\n0.617454 0.645694 0.731792 Mo\n0.382547 0.354305 0.268207 Mo\n0.009954 0.026249 0.231388 Cl\n0.990046 0.973749 0.768611 Cl\n0.093902 0.522848 0.196547 O\n0.906099 0.477151 0.803453 O\n0.357084 0.243690 0.534562 O\n0.584204 0.521604 0.201715 O\n0.642916 0.756309 0.465437 O\n0.480966 0.133507 0.125244 O\n0.519034 0.866491 0.874755 O\n0.415796 0.478395 0.798285 O\n",
"nsites": 14,
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"elements": [
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"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Lu-Mo-O",
"density": 5.27589607336041,
"density_atomic": 0.06005150740776273,
"volume": 233.13319855465028,
"volume_molar": 10.028292410893803,
"formula_full": "Lu2 Mo2 Cl2 O8",
"formula_reduced": "LuMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-113081",
"created_at": "2022-09-04T14:38:45.018748Z",
"updated_at": "2022-09-04T14:38:45.018771Z",
"structure_string": "Mn2 Cr2 Co2 O8\n1.0\n5.099494 0.029569 -2.864467\n-1.729662 4.783575 -2.887310\n-0.005482 -0.029569 5.848930\nMn Cr Co O\n2 2 2 8\ndirect\n0.123946 0.873946 0.250001 Mn\n0.876054 0.126055 0.750000 Mn\n0.500000 0.500001 0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.737023 0.262141 0.025117 O\n0.737023 0.711907 0.474883 O\n0.728362 0.259779 0.468584 O\n0.291195 0.259779 0.031416 O\n0.262978 0.737860 0.974883 O\n0.262977 0.288094 0.525117 O\n0.271638 0.740222 0.531417 O\n0.708805 0.740222 0.968584 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09836964935691346,
"volume": 142.32032025654541,
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"formula_full": "Mn2 Cr2 Co2 O8",
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},
{
"id": "jvasp-116606",
"created_at": "2022-09-04T14:38:42.550418Z",
"updated_at": "2022-09-04T14:38:42.550442Z",
"structure_string": "Na2 La2 Ag2 Te8\n1.0\n4.471027 -0.000000 0.000000\n0.000000 4.471959 0.000000\n0.000000 -0.000000 20.787280\nNa La Ag Te\n2 2 2 8\ndirect\n-0.000000 0.500000 0.133550 Na\n0.500000 0.000000 0.866450 Na\n-0.000000 0.500000 0.602654 La\n0.500000 0.000000 0.397346 La\n0.500000 0.500000 0.000015 Ag\n0.000000 0.000000 -0.000015 Ag\n0.500000 0.500000 0.272137 Te\n0.000000 0.000000 0.727863 Te\n-0.000000 0.500000 0.441129 Te\n0.500000 0.000000 0.558871 Te\n0.500000 0.500000 0.727887 Te\n0.000000 0.000000 0.272113 Te\n-0.000000 0.500000 0.909986 Te\n0.500000 0.000000 0.090014 Te\n",
"nsites": 14,
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"elements": [
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"Te"
],
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"density_atomic": 0.033684124511297195,
"volume": 415.62606133060075,
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"formula_full": "Na2 La2 Ag2 Te8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-56681",
"created_at": "2022-09-04T14:38:33.417231Z",
"updated_at": "2022-09-04T14:38:33.417248Z",
"structure_string": "K2 Ni2 As2 O8\n1.0\n4.859726 -0.000883 8.767925\n2.266687 4.298728 8.767925\n-0.001464 -0.000883 10.024642\nK Ni As O\n2 2 2 8\ndirect\n0.711246 0.711247 0.711242 K\n0.288755 0.288755 0.288754 K\n0.165391 0.165391 0.165390 Ni\n0.834611 0.834611 0.834606 Ni\n0.560439 0.560439 0.560436 As\n0.439563 0.439563 0.439560 As\n0.876164 0.536779 0.212177 O\n0.212180 0.876165 0.536776 O\n0.380435 0.380435 0.380433 O\n0.463222 0.787821 0.123834 O\n0.123837 0.463223 0.787819 O\n0.536779 0.212181 0.876161 O\n0.787821 0.123837 0.463220 O\n0.619567 0.619567 0.619563 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.752140375404853,
"density_atomic": 0.0668205065750802,
"volume": 209.5165199663588,
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"formula_full": "K2 Ni2 As2 O8",
"formula_reduced": "KNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.48083157040099,
"density_atomic": 0.10619355378864952,
"volume": 131.83474420550363,
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"formula_full": "Li2 Mn2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-112798",
"created_at": "2022-09-04T14:38:42.491641Z",
"updated_at": "2022-09-04T14:38:42.491669Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.590657 -0.000001 -0.000030\n0.000001 6.298502 -0.000008\n-0.000019 0.000013 8.383821\nLi Mn P O\n4 4 4 16\ndirect\n0.000006 0.000001 0.500000 Li\n0.499995 -0.000001 0.000000 Li\n0.000006 0.499999 0.500000 Li\n0.499995 0.500000 0.000000 Li\n0.500013 0.249998 0.680231 Mn\n0.500002 0.750001 0.319769 Mn\n0.000005 0.249999 0.180229 Mn\n0.999984 0.750001 0.819770 Mn\n0.500003 0.250001 0.350896 P\n0.000003 0.250000 0.850893 P\n0.499997 0.749998 0.649104 P\n-0.000004 0.750000 0.149105 P\n0.499998 0.052869 0.240845 O\n0.999999 0.052868 0.740843 O\n0.499999 0.947129 0.759155 O\n1.000000 0.947131 0.259156 O\n0.500000 0.552866 0.759154 O\n1.000000 0.552867 0.259156 O\n0.222388 0.750000 0.035979 O\n0.777609 0.250000 0.964019 O\n0.222399 0.249999 0.964018 O\n0.722400 0.250000 0.464019 O\n0.777599 0.750000 0.035983 O\n0.277603 0.749999 0.535978 O\n1.000000 0.447133 0.740844 O\n0.277610 0.250000 0.464023 O\n0.722393 0.749999 0.535980 O\n0.499998 0.447133 0.240846 O\n",
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],
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"density_atomic": 0.09484532180167816,
"volume": 295.2175127682953,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"spacegroup": 63
},
{
"id": "jvasp-119659",
"created_at": "2022-09-04T14:38:36.677537Z",
"updated_at": "2022-09-04T14:38:36.677558Z",
"structure_string": "Ga2 Fe2 Ni2 O8\n1.0\n5.110179 0.020743 -2.917813\n-1.700861 4.796337 -2.954694\n-0.000065 -0.020743 5.884519\nGa Fe Ni O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000001 Ga\n-0.000000 0.500001 0.500001 Ga\n0.118963 0.868964 0.250001 Fe\n0.881037 0.131037 0.750001 Fe\n0.500000 0.500000 0.500001 Ni\n0.500000 -0.000000 0.000000 Ni\n0.257197 0.738731 0.981534 O\n0.257197 0.275666 0.518468 O\n0.254509 0.741165 0.513346 O\n0.727819 0.741165 0.986656 O\n0.742803 0.261270 0.018468 O\n0.742802 0.724335 0.481534 O\n0.745491 0.258835 0.486655 O\n0.272181 0.258835 0.013345 O\n",
"nsites": 14,
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],
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"volume": 144.0209518204906,
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"formula_full": "Ga2 Fe2 Ni2 O8",
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"spacegroup": 74
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{
"id": "jvasp-119672",
"created_at": "2022-09-04T14:38:36.707029Z",
"updated_at": "2022-09-04T14:38:36.707056Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n7.171213 -0.000000 0.000000\n0.000000 7.277131 0.000000\n-0.000000 -0.000000 10.649043\nTi Cr Ag S\n4 4 4 16\ndirect\n0.750000 -0.000041 0.250014 Ti\n0.250000 0.000041 0.749986 Ti\n0.250000 0.500041 0.750014 Ti\n0.750000 0.499958 0.249986 Ti\n0.250000 0.250016 0.110118 Cr\n0.750000 0.749984 0.889881 Cr\n0.750000 0.249984 0.610118 Cr\n0.250000 0.750016 0.389882 Cr\n0.250000 0.750067 0.112261 Ag\n0.750000 0.249933 0.887739 Ag\n0.750000 0.749933 0.612261 Ag\n0.250000 0.250067 0.387739 Ag\n0.250000 0.973611 0.523769 S\n0.750000 0.026389 0.476231 S\n0.250000 0.026451 0.976205 S\n0.750000 0.973549 0.023794 S\n0.750000 0.473549 0.476206 S\n0.250000 0.526451 0.523794 S\n0.483749 0.250011 0.728470 S\n0.983749 0.749989 0.271530 S\n0.516251 0.249989 0.228470 S\n0.483749 0.750011 0.771530 S\n0.016251 0.750011 0.771530 S\n0.983749 0.249989 0.228470 S\n0.250000 0.473611 0.976231 S\n0.016251 0.250011 0.728470 S\n0.516251 0.749989 0.271530 S\n0.750000 0.526389 0.023769 S\n",
"nsites": 28,
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],
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"density_atomic": 0.05038423112601271,
"volume": 555.7294291138636,
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"formula_full": "Ti4 Cr4 Ag4 S16",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-116883",
"created_at": "2022-09-04T14:38:44.826700Z",
"updated_at": "2022-09-04T14:38:44.826725Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n5.782074 -0.063117 0.247162\n1.020904 6.160308 1.474202\n-0.204495 -0.133242 9.336016\nLi V Si O\n4 4 4 16\ndirect\n0.592886 0.877744 0.751827 Li\n0.440557 0.661782 0.331174 Li\n0.559441 0.338218 0.668826 Li\n0.407112 0.122257 0.248173 Li\n0.986041 0.927642 0.294353 V\n0.813195 0.635550 0.076577 V\n0.186803 0.364450 0.923423 V\n0.013957 0.072358 0.705648 V\n0.847392 0.290712 0.382148 Si\n0.714897 0.167227 0.992662 Si\n0.285101 0.832773 0.007338 Si\n0.152606 0.709288 0.617852 Si\n0.103541 0.182452 0.326833 O\n0.186127 0.059982 0.890183 O\n0.885158 0.347391 0.009774 O\n0.839516 0.302110 0.555883 O\n0.710739 0.138291 0.824207 O\n0.247399 0.464215 0.716575 O\n0.752598 0.535785 0.283425 O\n0.304363 0.892258 0.650090 O\n0.160482 0.697890 0.444117 O\n0.114840 0.652609 0.990226 O\n0.813871 0.940018 0.109817 O\n0.896457 0.817548 0.673167 O\n0.695635 0.107743 0.349910 O\n0.544505 0.733624 0.955785 O\n0.289259 0.861709 0.175793 O\n0.455493 0.266377 0.044216 O\n",
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"elements": [
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],
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"density_atomic": 0.08368776578014697,
"volume": 334.5769807448052,
"volume_molar": 7.195963118217953,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-112639",
"created_at": "2022-09-04T14:38:42.354639Z",
"updated_at": "2022-09-04T14:38:42.354672Z",
"structure_string": "Sr2 Ca2 Pb2 O8\n1.0\n3.472213 -0.000000 0.000000\n0.000000 6.039183 0.047416\n-0.000000 0.008256 10.032165\nSr Ca Pb O\n2 2 2 8\ndirect\n0.500000 0.424422 0.184849 Sr\n0.500000 0.575578 0.815151 Sr\n0.500000 0.927458 0.322776 Ca\n0.500000 0.072542 0.677224 Ca\n-0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n-0.000000 0.121486 0.203637 O\n-0.000000 0.878514 0.796363 O\n-0.000000 0.652053 0.306272 O\n-0.000000 0.347947 0.693728 O\n0.500000 0.262287 0.449254 O\n0.500000 0.737713 0.550745 O\n0.500000 0.766488 0.047000 O\n0.500000 0.233513 0.953000 O\n",
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"elements": [
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],
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"density": 6.2974094292829275,
"density_atomic": 0.06655054659344228,
"volume": 210.366416455241,
"volume_molar": 9.048972650501726,
"formula_full": "Sr2 Ca2 Pb2 O8",
"formula_reduced": "SrCaPbO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.114065935714286,
"spacegroup": 10
}
]
}