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{
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"results": [
{
"id": "jvasp-79151",
"created_at": "2022-09-04T14:38:01.044057Z",
"updated_at": "2022-09-04T14:38:01.044078Z",
"structure_string": "Ca1 Mn1 O2\n1.0\n-1.373899 2.703099 -0.925776\n-1.658202 -2.702165 -0.004339\n0.060750 -0.043424 5.209655\nCa Mn O\n1 1 2\ndirect\n0.000001 0.500002 0.500001 Ca\n0.000000 0.000002 0.000001 Mn\n0.529605 0.264802 0.794403 O\n0.470397 0.735201 0.205598 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.96582549809607,
"density_atomic": 0.0941776534844132,
"volume": 42.47292061340238,
"volume_molar": 6.394447660555367,
"formula_full": "Ca1 Mn1 O2",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-8351",
"created_at": "2022-09-04T14:37:11.227032Z",
"updated_at": "2022-09-04T14:37:11.227055Z",
"structure_string": "Ca1 Mn1 F6\n1.0\n4.655232 0.119871 3.147186\n1.733667 4.322031 3.147186\n0.172414 0.119871 5.616603\nCa Mn F\n1 1 6\ndirect\n0.500000 0.500000 0.500001 Ca\n0.000000 0.000000 0.000000 Mn\n0.368984 0.065375 0.788211 F\n0.065376 0.788211 0.368985 F\n0.211789 0.631015 0.934625 F\n0.934624 0.211789 0.631017 F\n0.631016 0.934624 0.211790 F\n0.788211 0.368984 0.065376 F\n",
"nsites": 8,
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"elements": [
"Ca",
"Mn",
"F"
],
"chemical_system": "Ca-F-Mn",
"density": 3.200015113265568,
"density_atomic": 0.07376208779621936,
"volume": 108.45679994987935,
"volume_molar": 8.16427644596668,
"formula_full": "Ca1 Mn1 F6",
"formula_reduced": "CaMnF6",
"formula_anonymous": "ABC6",
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"spacegroup": 148
},
{
"id": "jvasp-71158",
"created_at": "2022-09-04T14:35:42.940511Z",
"updated_at": "2022-09-04T14:35:42.940536Z",
"structure_string": "Ca1 Mn1 Be2\n1.0\n3.164295 -3.162527 0.000000\n3.164295 3.162527 0.000000\n0.000000 0.000000 2.979574\nCa Mn Be\n1 1 2\ndirect\n0.500000 -0.000001 0.499999 Ca\n-0.000001 0.500000 0.499999 Mn\n0.000000 0.000000 0.000000 Be\n0.499999 0.499999 0.000000 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Be"
],
"chemical_system": "Be-Ca-Mn",
"density": 3.1476572744816935,
"density_atomic": 0.06707560719359172,
"volume": 59.634197398397205,
"volume_molar": 8.978138271069344,
"formula_full": "Ca1 Mn1 Be2",
"formula_reduced": "CaMnBe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.0202274653448278,
"spacegroup": 123
},
{
"id": "jvasp-71399",
"created_at": "2022-09-04T14:35:51.816157Z",
"updated_at": "2022-09-04T14:35:51.816187Z",
"structure_string": "Ca1 Mn1 Be2\n1.0\n2.976944 0.000000 0.000000\n0.000000 2.976944 0.000000\n0.000000 0.000000 6.341878\nCa Mn Be\n1 1 2\ndirect\n0.499999 0.499999 0.000000 Ca\n0.499999 0.499999 0.500000 Mn\n0.000000 0.000000 0.663867 Be\n0.000000 0.000000 0.336133 Be\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Be"
],
"chemical_system": "Be-Ca-Mn",
"density": 3.3398241773197377,
"density_atomic": 0.07117062471499461,
"volume": 56.20296317501986,
"volume_molar": 8.461553884226653,
"formula_full": "Ca1 Mn1 Be2",
"formula_reduced": "CaMnBe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.9179399653448272,
"spacegroup": 123
},
{
"id": "jvasp-91877",
"created_at": "2022-09-04T14:35:57.488990Z",
"updated_at": "2022-09-04T14:35:57.489009Z",
"structure_string": "Ca1 Mg7\n1.0\n6.650862 -0.000000 -0.000000\n-3.325432 5.759815 -0.000000\n-0.000000 0.000000 5.215014\nCa Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Ca\n0.173510 0.836755 0.250000 Mg\n0.663246 0.326491 0.250000 Mg\n0.663246 0.836755 0.250000 Mg\n0.337817 0.162183 0.749999 Mg\n0.337817 0.675635 0.749999 Mg\n0.824365 0.162183 0.749999 Mg\n0.833333 0.666668 0.749999 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.747296945931541,
"density_atomic": 0.04004497594936256,
"volume": 199.77537282369988,
"volume_molar": 15.038442694072494,
"formula_full": "Ca1 Mg7",
"formula_reduced": "CaMg7",
"formula_anonymous": "AB7",
"energy_above_hull": 0.0,
"spacegroup": 187
},
{
"id": "jvasp-94774",
"created_at": "2022-09-04T14:36:04.386294Z",
"updated_at": "2022-09-04T14:36:04.386314Z",
"structure_string": "Ca1 Mg6 Zn1\n1.0\n6.830806 0.358484 0.000000\n-3.104932 5.377674 0.000000\n0.000000 0.000000 5.027737\nCa Mg Zn\n1 6 1\ndirect\n0.125087 0.312537 0.250000 Ca\n0.638521 0.323588 0.250000 Mg\n0.638519 0.814915 0.250000 Mg\n0.341785 0.169431 0.750000 Mg\n0.341780 0.672361 0.750000 Mg\n0.801437 0.150726 0.750000 Mg\n0.883126 0.691567 0.750000 Mg\n0.229747 0.864869 0.250000 Zn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Zn"
],
"chemical_system": "Ca-Mg-Zn",
"density": 2.193147864092784,
"density_atomic": 0.04204234540321365,
"volume": 190.2843412581947,
"volume_molar": 14.323988593509048,
"formula_full": "Ca1 Mg6 Zn1",
"formula_reduced": "CaMg6Zn",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-94732",
"created_at": "2022-09-04T14:35:43.584720Z",
"updated_at": "2022-09-04T14:35:43.584740Z",
"structure_string": "Ca1 Mg6 V1\n1.0\n6.705870 -1.796059 0.000000\n-4.908367 8.501539 0.000000\n0.000000 0.000000 3.862926\nCa Mg V\n1 6 1\ndirect\n0.249970 0.374984 0.250000 Ca\n0.750081 0.375049 0.250000 Mg\n0.750080 0.875032 0.250000 Mg\n0.250056 0.099333 0.750001 Mg\n0.250056 0.650724 0.750001 Mg\n0.698535 0.099267 0.750001 Mg\n0.801336 0.650669 0.750001 Mg\n0.249884 0.874941 0.250000 V\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"V"
],
"chemical_system": "Ca-Mg-V",
"density": 2.1125534922538014,
"density_atomic": 0.042971066429199796,
"volume": 186.17178173087697,
"volume_molar": 14.01440843904172,
"formula_full": "Ca1 Mg6 V1",
"formula_reduced": "CaMg6V",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-94730",
"created_at": "2022-09-04T14:36:21.081782Z",
"updated_at": "2022-09-04T14:36:21.081796Z",
"structure_string": "Ca1 Mg6 V1\n1.0\n6.399337 0.085590 0.000000\n-3.125545 5.584783 0.000000\n0.000000 0.000000 5.058087\nCa Mg V\n1 6 1\ndirect\n0.161972 0.338028 0.250000 Ca\n0.181723 0.862629 0.250000 Mg\n0.637371 0.318277 0.250000 Mg\n0.665832 0.834168 0.250000 Mg\n0.344983 0.677961 0.750001 Mg\n0.822039 0.155017 0.750001 Mg\n0.842284 0.657716 0.750001 Mg\n0.343798 0.156202 0.750001 V\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"V"
],
"chemical_system": "Ca-Mg-V",
"density": 2.1595103248157828,
"density_atomic": 0.04392620682149018,
"volume": 182.12362457133747,
"volume_molar": 13.709676286124862,
"formula_full": "Ca1 Mg6 V1",
"formula_reduced": "CaMg6V",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0148125,
"spacegroup": 38
},
{
"id": "jvasp-94735",
"created_at": "2022-09-04T14:35:48.029015Z",
"updated_at": "2022-09-04T14:35:48.029040Z",
"structure_string": "Ca1 Mg6 Ti1\n1.0\n6.240971 -1.670677 0.000000\n-4.567333 7.910852 0.000000\n0.000000 0.000000 4.484952\nCa Mg Ti\n1 6 1\ndirect\n0.250044 0.375021 0.250000 Ca\n0.749969 0.374961 0.250000 Mg\n0.749969 0.875008 0.250000 Mg\n0.249968 0.107013 0.750000 Mg\n0.249968 0.642955 0.750000 Mg\n0.714084 0.107042 0.750000 Mg\n0.785994 0.642996 0.750000 Mg\n0.250004 0.875001 0.250000 Ti\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Ti"
],
"chemical_system": "Ca-Mg-Ti",
"density": 2.073614274849876,
"density_atomic": 0.042733729609775985,
"volume": 187.20575229572003,
"volume_molar": 14.09224239258149,
"formula_full": "Ca1 Mg6 Ti1",
"formula_reduced": "CaMg6Ti",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 123
},
{
"id": "jvasp-94733",
"created_at": "2022-09-04T14:35:46.498717Z",
"updated_at": "2022-09-04T14:35:46.498738Z",
"structure_string": "Ca1 Mg6 Sn1\n1.0\n6.725296 -0.070992 0.000000\n-3.424129 5.788782 0.000000\n0.000000 0.000000 5.102224\nCa Mg Sn\n1 6 1\ndirect\n0.180054 0.319946 0.250000 Ca\n0.164607 0.815259 0.250000 Mg\n0.684741 0.335394 0.250000 Mg\n0.659833 0.840167 0.250000 Mg\n0.332338 0.681999 0.749999 Mg\n0.818001 0.167662 0.749999 Mg\n0.820587 0.679413 0.749999 Mg\n0.339843 0.160157 0.749999 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 2.5625170518075313,
"density_atomic": 0.04052771245617286,
"volume": 197.39579451101005,
"volume_molar": 14.859315749716725,
"formula_full": "Ca1 Mg6 Sn1",
"formula_reduced": "CaMg6Sn",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94788",
"created_at": "2022-09-04T14:36:09.104885Z",
"updated_at": "2022-09-04T14:36:09.104908Z",
"structure_string": "Ca1 Mg6 Ni1\n1.0\n6.903723 -0.425175 0.000000\n-3.820073 5.766211 0.000000\n0.000000 0.000000 4.762562\nCa Mg Ni\n1 6 1\ndirect\n0.203217 0.296784 0.250000 Ca\n0.177842 0.833782 0.250000 Mg\n0.666218 0.322158 0.250000 Mg\n0.650067 0.849934 0.250000 Mg\n0.309117 0.695477 0.750000 Mg\n0.804523 0.190884 0.750000 Mg\n0.810812 0.689189 0.750000 Mg\n0.378205 0.121795 0.750000 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mg",
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],
"chemical_system": "Ca-Mg-Ni",
"density": 2.233492827458091,
"density_atomic": 0.04399127134366751,
"volume": 181.85425780270364,
"volume_molar": 13.68939922866512,
"formula_full": "Ca1 Mg6 Ni1",
"formula_reduced": "CaMg6Ni",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-94745",
"created_at": "2022-09-04T14:36:06.342049Z",
"updated_at": "2022-09-04T14:36:06.342070Z",
"structure_string": "Ca1 Mg6 Mn1\n1.0\n6.567028 -0.065638 0.000000\n-3.340357 5.654393 0.000000\n0.000000 0.000000 5.060394\nCa Mg Mn\n1 6 1\ndirect\n0.176786 0.323214 0.250000 Ca\n0.177903 0.840501 0.250000 Mg\n0.659498 0.322096 0.250000 Mg\n0.662868 0.837130 0.250000 Mg\n0.330612 0.682386 0.749999 Mg\n0.817613 0.169388 0.749999 Mg\n0.828384 0.671615 0.749999 Mg\n0.346333 0.153667 0.749999 Mn\n",
"nsites": 8,
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"elements": [
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],
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"volume": 186.79585601556795,
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"formula_full": "Ca1 Mg6 Mn1",
"formula_reduced": "CaMg6Mn",
"formula_anonymous": "ABC6",
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"spacegroup": 38
}
]
}