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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=425",
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"results": [
{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
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],
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"formula_full": "Ca2 Mn3 O8",
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{
"id": "jvasp-101754",
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"updated_at": "2022-09-04T14:36:36.162932Z",
"structure_string": "Mg2 In2 S6\n1.0\n6.535558 0.031942 1.661808\n-3.904917 5.240818 1.661808\n-0.009381 -0.018802 6.458848\nMg In S\n2 2 6\ndirect\n0.670589 0.329410 0.000000 Mg\n0.329410 0.670590 0.000000 Mg\n0.835541 0.835541 0.349626 In\n0.164459 0.164459 0.650375 In\n0.514602 0.873059 0.262901 S\n0.485398 0.126942 0.737100 S\n0.126942 0.485398 0.737100 S\n0.873058 0.514602 0.262901 S\n0.751057 0.751058 0.774920 S\n0.248943 0.248943 0.225081 S\n",
"nsites": 10,
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"density": 3.5133595001189044,
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"volume": 222.43936725573013,
"volume_molar": 13.39561180179342,
"formula_full": "Mg2 In2 S6",
"formula_reduced": "MgInS3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-94863",
"created_at": "2022-09-04T14:36:32.752649Z",
"updated_at": "2022-09-04T14:36:32.752681Z",
"structure_string": "Cr3 S4\n1.0\n-0.000000 3.455890 0.000000\n6.041405 -0.000000 -0.167619\n-3.010243 -1.727945 -5.502302\nCr S\n3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.735603 0.718780 0.471207 Cr\n0.264398 0.281220 0.528793 Cr\n0.633107 0.978130 0.266214 S\n0.366894 0.021871 0.733786 S\n0.123185 0.447983 0.246371 S\n0.876816 0.552017 0.753629 S\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Cr-S",
"density": 4.047269035906069,
"density_atomic": 0.06002237017905506,
"volume": 116.62318530771158,
"volume_molar": 10.033160540037187,
"formula_full": "Cr3 S4",
"formula_reduced": "Cr3S4",
"formula_anonymous": "A3B4",
"energy_above_hull": 3.4737688857142865,
"spacegroup": 12
},
{
"id": "jvasp-99668",
"created_at": "2022-09-04T14:36:32.796401Z",
"updated_at": "2022-09-04T14:36:32.796420Z",
"structure_string": "Mg3 Si2\n1.0\n4.833251 0.003889 1.922640\n-1.476369 4.602246 1.922640\n-0.040061 -0.054970 4.338031\nMg Si\n3 2\ndirect\n0.706680 0.293320 0.500000 Mg\n0.293320 0.706681 0.499999 Mg\n0.000000 0.000000 0.000000 Mg\n0.705966 0.705967 0.768443 Si\n0.294034 0.294034 0.231556 Si\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.19757790456115,
"density_atomic": 0.051260878317193656,
"volume": 97.54027172653664,
"volume_molar": 11.748024922117038,
"formula_full": "Mg3 Si2",
"formula_reduced": "Mg3Si2",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.0633907028571428,
"spacegroup": 12
},
{
"id": "jvasp-99869",
"created_at": "2022-09-04T14:36:33.034996Z",
"updated_at": "2022-09-04T14:36:33.035024Z",
"structure_string": "Mo2 S4 I4\n1.0\n6.665812 -0.021589 1.424698\n-3.238662 5.826198 1.424698\n-0.002363 -0.004002 7.294180\nMo S I\n2 4 4\ndirect\n0.878515 0.121484 0.000000 Mo\n0.121485 0.878516 0.000000 Mo\n0.888093 0.888093 0.296510 S\n0.111908 0.111907 0.703490 S\n0.703157 0.703157 0.145531 S\n0.296843 0.296843 0.854470 S\n0.449962 0.052927 0.236378 I\n0.550039 0.947074 0.763623 I\n0.947074 0.550038 0.763623 I\n0.052927 0.449962 0.236378 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"S",
"I"
],
"chemical_system": "I-Mo-S",
"density": 4.859630877771579,
"density_atomic": 0.03535500163126963,
"volume": 282.84541192484426,
"volume_molar": 17.03334883931595,
"formula_full": "Mo2 S4 I4",
"formula_reduced": "Mo(SI)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.89127969,
"spacegroup": 12
},
{
"id": "jvasp-16059",
"created_at": "2022-09-04T14:36:33.713141Z",
"updated_at": "2022-09-04T14:36:33.713171Z",
"structure_string": "Ho2 Cr2 C3\n1.0\n3.367263 0.000000 -0.000000\n-1.683632 4.986603 -1.443447\n-0.000000 0.027120 5.532218\nHo Cr C\n2 2 3\ndirect\n0.605813 0.211626 0.816602 Ho\n0.394187 0.788373 0.183398 Ho\n0.843479 0.686959 0.611740 Cr\n0.156520 0.313041 0.388260 Cr\n0.285487 0.570973 0.731217 C\n0.714512 0.429026 0.268783 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 7,
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"elements": [
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"Cr",
"C"
],
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"density": 8.387715145185027,
"density_atomic": 0.07524906180985658,
"volume": 93.02441560916706,
"volume_molar": 8.002944641644932,
"formula_full": "Ho2 Cr2 C3",
"formula_reduced": "Ho2Cr2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.908517990476191,
"spacegroup": 12
},
{
"id": "jvasp-51363",
"created_at": "2022-09-04T14:36:33.288161Z",
"updated_at": "2022-09-04T14:36:33.288179Z",
"structure_string": "Li1 H1 F2\n1.0\n1.360752 3.700448 11.698500\n-0.999161 1.987191 3.990756\n-1.321616 -3.144804 -5.365164\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000001 H\n0.779131 0.188968 -0.000000 F\n0.220869 0.811033 0.000001 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"H",
"F"
],
"chemical_system": "F-H-Li",
"density": 2.4853041407223198,
"density_atomic": 0.13030021314019077,
"volume": 30.698338119342722,
"volume_molar": 4.621742831318889,
"formula_full": "Li1 H1 F2",
"formula_reduced": "LiHF2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1557926412499999,
"spacegroup": 12
},
{
"id": "jvasp-48134",
"created_at": "2022-09-04T14:36:33.349315Z",
"updated_at": "2022-09-04T14:36:33.349343Z",
"structure_string": "Li1 P2 W1 O8\n1.0\n4.048157 2.665922 0.329224\n-4.048157 2.665922 -0.329224\n0.185479 0.000000 6.849113\nLi P W O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.333478 0.666521 0.733057 P\n0.666521 0.333478 0.266943 P\n0.000000 -0.000000 0.500000 W\n0.231317 0.768682 0.548953 O\n0.227305 0.772695 0.922378 O\n0.686275 0.786514 0.703852 O\n0.213486 0.313724 0.703852 O\n0.786514 0.686275 0.296148 O\n0.313725 0.213486 0.296148 O\n0.772695 0.227305 0.077622 O\n0.768682 0.231317 0.451047 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 4.285953604343655,
"density_atomic": 0.08135226972650574,
"volume": 147.5066404458317,
"volume_molar": 7.402547931662562,
"formula_full": "Li1 P2 W1 O8",
"formula_reduced": "LiP2WO8",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.2543899166666668,
"spacegroup": 12
},
{
"id": "jvasp-101446",
"created_at": "2022-09-04T14:36:33.148244Z",
"updated_at": "2022-09-04T14:36:33.148266Z",
"structure_string": "Y2 Si2 Pd2\n1.0\n4.394152 -0.010421 3.521020\n2.334634 3.722655 3.521020\n0.029419 0.016230 7.019582\nY Si Pd\n2 2 2\ndirect\n0.450744 0.450743 0.788747 Y\n0.549256 0.549256 0.211253 Y\n0.153406 0.153405 0.793681 Si\n0.846594 0.846593 0.206319 Si\n0.818119 0.818118 0.623799 Pd\n0.181881 0.181880 0.376201 Pd\n",
"nsites": 6,
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"elements": [
"Y",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-Y",
"density": 6.480504256993131,
"density_atomic": 0.052405361918557734,
"volume": 114.4921011961428,
"volume_molar": 11.491459155188938,
"formula_full": "Y2 Si2 Pd2",
"formula_reduced": "YSiPd",
"formula_anonymous": "ABC",
"energy_above_hull": 1.9673365833333332,
"spacegroup": 12
},
{
"id": "jvasp-8030",
"created_at": "2022-09-04T14:36:33.354480Z",
"updated_at": "2022-09-04T14:36:33.354491Z",
"structure_string": "Sm4 S3 N2\n1.0\n3.809766 0.000000 0.955811\n1.865134 6.610987 0.636341\n-0.015885 0.030615 8.133891\nSm S N\n4 3 2\ndirect\n0.245116 0.862934 0.646832 Sm\n0.754883 0.137066 0.353168 Sm\n0.564304 0.729011 0.142379 Sm\n0.435695 0.270989 0.857621 Sm\n0.000000 0.000000 0.000000 S\n0.831573 0.557485 0.779366 S\n0.168425 0.442514 0.220634 S\n0.354077 0.932099 0.359744 N\n0.645922 0.067901 0.640256 N\n",
"nsites": 9,
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"elements": [
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"S",
"N"
],
"chemical_system": "N-S-Sm",
"density": 5.879511887616604,
"density_atomic": 0.043914550599988694,
"volume": 204.9434612682184,
"volume_molar": 13.713315239986883,
"formula_full": "Sm4 S3 N2",
"formula_reduced": "Sm4S3N2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.680631333333333,
"spacegroup": 12
},
{
"id": "jvasp-13018",
"created_at": "2022-09-04T14:36:33.510003Z",
"updated_at": "2022-09-04T14:36:33.510029Z",
"structure_string": "Li5 Sb1 O5\n1.0\n4.040813 0.000000 0.000000\n-2.020407 4.590761 -1.587368\n0.000000 0.010778 5.827916\nLi Sb O\n5 1 5\ndirect\n0.712672 0.425346 0.344656 Li\n0.000000 0.000000 0.500000 Li\n0.311199 0.622400 0.141103 Li\n0.688800 0.377600 0.858898 Li\n0.287327 0.574654 0.655345 Li\n0.000000 0.000000 0.000000 Sb\n0.854485 0.708971 0.174884 O\n0.500000 0.000000 0.000000 O\n0.158450 0.316903 0.319418 O\n0.841548 0.683097 0.680582 O\n0.145514 0.291029 0.825116 O\n",
"nsites": 11,
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"elements": [
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"O"
],
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"density": 3.6296613609737167,
"density_atomic": 0.10168299683635312,
"volume": 108.17934504530007,
"volume_molar": 5.922465847158232,
"formula_full": "Li5 Sb1 O5",
"formula_reduced": "Li5SbO5",
"formula_anonymous": "AB5C5",
"energy_above_hull": 1.6985921454545454,
"spacegroup": 12
},
{
"id": "jvasp-34270",
"created_at": "2022-09-04T14:36:33.557237Z",
"updated_at": "2022-09-04T14:36:33.557253Z",
"structure_string": "Pb2 C2 Cl2 O4\n1.0\n4.172651 -0.009439 0.282658\n0.022388 4.172627 0.282582\n0.025049 0.024687 9.445239\nPb C Cl O\n2 2 2 4\ndirect\n0.780772 0.780786 0.777339 Pb\n0.219228 0.219215 0.222661 Pb\n0.631814 0.368185 0.500001 C\n0.368187 0.631814 0.499999 C\n0.729496 0.729490 0.114440 Cl\n0.270505 0.270511 0.885560 Cl\n0.328024 0.789749 0.609491 O\n0.210251 0.671980 0.390510 O\n0.789749 0.328021 0.609490 O\n0.671976 0.210252 0.390510 O\n",
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"elements": [
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],
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"density": 5.791149975490871,
"density_atomic": 0.06082958239520111,
"volume": 164.39369803710682,
"volume_molar": 9.900019896363931,
"formula_full": "Pb2 C2 Cl2 O4",
"formula_reduced": "PbCClO2",
"formula_anonymous": "ABCD2",
"energy_above_hull": 2.1303123775,
"spacegroup": 12
}
]
}