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{
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"results": [
{
"id": "jvasp-98414",
"created_at": "2022-09-04T14:35:53.155231Z",
"updated_at": "2022-09-04T14:35:53.155250Z",
"structure_string": "Mg7 Ti1 H16\n1.0\n4.674642 4.674642 0.000118\n0.000098 4.674662 4.674662\n4.674650 0.000111 4.674650\nMg Ti H\n7 1 16\ndirect\n0.500004 0.500000 0.499998 Mg\n0.500001 -0.000001 -0.000003 Mg\n0.499999 0.500001 0.000000 Mg\n0.499996 0.000000 0.500006 Mg\n0.000002 0.499999 0.499997 Mg\n-0.000004 0.000004 0.500000 Mg\n-0.000001 0.499999 0.000004 Mg\n0.000009 -0.000007 -0.000003 Ti\n0.373200 0.373202 0.880397 H\n0.880397 0.373201 0.373200 H\n0.626799 0.626796 0.626797 H\n0.626797 0.119605 0.626800 H\n0.626799 0.626800 0.119602 H\n0.119603 0.626798 0.626799 H\n0.120682 0.120679 0.120681 H\n0.879321 0.879318 0.879319 H\n0.120680 0.120685 0.637951 H\n0.637947 0.120682 0.120684 H\n0.373200 0.880396 0.373203 H\n0.879317 0.362049 0.879319 H\n0.879313 0.879318 0.362051 H\n0.362049 0.879316 0.879317 H\n0.120682 0.637952 0.120684 H\n0.373205 0.373202 0.373202 H\n",
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"formula_anonymous": "AB7C16",
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{
"id": "jvasp-118958",
"created_at": "2022-09-04T14:38:30.991368Z",
"updated_at": "2022-09-04T14:38:30.991389Z",
"structure_string": "Mg3 Ti1 H8\n1.0\n4.612997 -0.000000 0.000000\n0.000000 4.612997 0.000000\n-0.000000 -0.000000 4.612997\nMg Ti H\n3 1 8\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.244118 0.244118 0.755883 H\n0.244118 0.755883 0.244118 H\n0.755883 0.244118 0.244118 H\n0.755883 0.755883 0.755883 H\n0.755883 0.755883 0.244118 H\n0.755883 0.244118 0.755883 H\n0.244118 0.755883 0.755883 H\n0.244118 0.244118 0.244118 H\n",
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"elements": [
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"density_atomic": 0.1222451758286161,
"volume": 98.16338287920354,
"volume_molar": 4.926280909802815,
"formula_full": "Mg3 Ti1 H8",
"formula_reduced": "Mg3TiH8",
"formula_anonymous": "AB3C8",
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"spacegroup": 221
},
{
"id": "jvasp-93823",
"created_at": "2022-09-04T14:36:03.094311Z",
"updated_at": "2022-09-04T14:36:03.094332Z",
"structure_string": "Mg1 Ti1 H4\n1.0\n-2.241186 -2.241186 -0.000000\n-2.241186 2.241186 0.000000\n-0.000000 -0.000000 -4.653823\nMg Ti H\n1 1 4\ndirect\n0.500001 0.500001 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500001 0.000000 0.237115 H\n0.000000 0.500001 0.237115 H\n0.500001 0.000000 0.762885 H\n0.000000 0.500001 0.762885 H\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "H-Mg-Ti",
"density": 2.7066359066076515,
"density_atomic": 0.12833809582068653,
"volume": 46.75151179103651,
"volume_molar": 4.692403079140361,
"formula_full": "Mg1 Ti1 H4",
"formula_reduced": "MgTiH4",
"formula_anonymous": "ABC4",
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"spacegroup": 123
},
{
"id": "jvasp-117148",
"created_at": "2022-09-04T14:38:48.420679Z",
"updated_at": "2022-09-04T14:38:48.420705Z",
"structure_string": "Mg6 V1 H16\n1.0\n5.721330 -0.000000 3.303211\n1.907110 5.394121 3.303211\n-0.000000 -0.000000 6.606422\nMg V H\n6 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.357337 0.927992 0.357336 H\n0.357336 0.357336 0.927991 H\n0.642664 0.642663 0.642663 H\n0.072008 0.642663 0.642663 H\n0.642664 0.072008 0.642663 H\n0.642664 0.642663 0.072008 H\n0.110237 0.110237 0.110237 H\n0.110237 0.110237 0.669290 H\n0.110237 0.669290 0.110237 H\n0.927992 0.357336 0.357336 H\n0.889763 0.889763 0.889762 H\n0.330710 0.889763 0.889763 H\n0.889763 0.330710 0.889763 H\n0.889763 0.889763 0.330709 H\n0.669290 0.110237 0.110237 H\n0.357336 0.357336 0.357336 H\n",
"nsites": 23,
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"elements": [
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"V",
"H"
],
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"density": 1.7339548567873326,
"density_atomic": 0.11280902401742787,
"volume": 203.8843984364826,
"volume_molar": 5.338350200662705,
"formula_full": "Mg6 V1 H16",
"formula_reduced": "Mg6VH16",
"formula_anonymous": "AB6C16",
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"spacegroup": 225
},
{
"id": "jvasp-119622",
"created_at": "2022-09-04T14:38:51.622308Z",
"updated_at": "2022-09-04T14:38:51.622326Z",
"structure_string": "Mg7 V1 H16\n1.0\n5.663869 -0.000000 3.270036\n1.887956 5.339947 3.270036\n-0.000000 -0.000000 6.540072\nMg V H\n7 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.372087 0.883739 0.372087 H\n0.372087 0.372087 0.883739 H\n0.627914 0.627914 0.627913 H\n0.116262 0.627914 0.627913 H\n0.627913 0.116261 0.627913 H\n0.627914 0.627914 0.116261 H\n0.116955 0.116955 0.116955 H\n0.883045 0.883045 0.883045 H\n0.116955 0.649135 0.116955 H\n0.116955 0.116955 0.649134 H\n0.883739 0.372087 0.372087 H\n0.350866 0.883045 0.883045 H\n0.883045 0.350866 0.883045 H\n0.883045 0.883045 0.350866 H\n0.649135 0.116955 0.116955 H\n0.372087 0.372087 0.372087 H\n",
"nsites": 24,
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"elements": [
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"V",
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],
"chemical_system": "H-Mg-V",
"density": 1.9913040979150605,
"density_atomic": 0.12133289657737958,
"volume": 197.80290982086703,
"volume_molar": 4.9633206903285325,
"formula_full": "Mg7 V1 H16",
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"formula_anonymous": "AB7C16",
"energy_above_hull": 2.093995314583333,
"spacegroup": 225
},
{
"id": "jvasp-51734",
"created_at": "2022-09-04T14:37:30.328605Z",
"updated_at": "2022-09-04T14:37:30.328626Z",
"structure_string": "Yb4 Mg3 H14\n1.0\n3.080552 -5.335673 0.000000\n3.080552 5.335673 0.000000\n0.000000 -0.000000 6.769413\nYb Mg H\n4 3 14\ndirect\n0.000000 0.000000 0.731118 Yb\n0.000000 0.000000 0.268881 Yb\n0.333333 0.666667 0.500000 Yb\n0.666667 0.333333 0.500000 Yb\n-0.000000 0.437297 0.000000 Mg\n0.562702 0.562702 0.000000 Mg\n0.437297 -0.000000 0.000000 Mg\n0.769988 -0.000000 0.000000 H\n0.230012 0.230012 0.000000 H\n-0.000000 0.769988 0.000000 H\n0.735136 -0.000000 0.500000 H\n0.264863 0.264863 0.500000 H\n-0.000000 0.735136 0.500000 H\n0.999999 0.386751 0.278508 H\n0.613248 0.613248 0.278508 H\n0.333333 0.666667 0.000000 H\n0.386751 0.999999 0.721492 H\n0.613248 0.613248 0.721492 H\n0.999999 0.386751 0.721492 H\n0.386751 0.999999 0.278508 H\n0.666667 0.333333 0.000000 H\n",
"nsites": 21,
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"elements": [
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"Mg",
"H"
],
"chemical_system": "H-Mg-Yb",
"density": 5.814221474262824,
"density_atomic": 0.09436708461793478,
"volume": 222.53522067596947,
"volume_molar": 6.381611537944526,
"formula_full": "Yb4 Mg3 H14",
"formula_reduced": "Yb4Mg3H14",
"formula_anonymous": "A3B4C14",
"energy_above_hull": 1.804629997619048,
"spacegroup": 189
},
{
"id": "jvasp-18401",
"created_at": "2022-09-04T14:35:40.851354Z",
"updated_at": "2022-09-04T14:35:40.851379Z",
"structure_string": "Mn2 H2\n1.0\n1.301862 -2.254892 -0.000000\n1.301862 2.254892 -0.000000\n0.000000 0.000000 5.078336\nMn H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666666 0.333332 0.250000 H\n0.333332 0.666666 0.750001 H\n",
"nsites": 4,
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"elements": [
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],
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"volume": 29.81550186474541,
"volume_molar": 4.488828726488483,
"formula_full": "Mn2 H2",
"formula_reduced": "MnH",
"formula_anonymous": "AB",
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"spacegroup": 194
},
{
"id": "jvasp-5293",
"created_at": "2022-09-04T14:37:15.163650Z",
"updated_at": "2022-09-04T14:37:15.163679Z",
"structure_string": "Mn2 H2\n1.0\n1.301863 -2.254894 0.000000\n1.301863 2.254894 0.000000\n0.000000 0.000000 5.078339\nMn H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666666 0.333332 0.250000 H\n0.333332 0.666666 0.750000 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.23167676294155,
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"volume": 29.81556882551321,
"volume_molar": 4.488838807667711,
"formula_full": "Mn2 H2",
"formula_reduced": "MnH",
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"spacegroup": 194
},
{
"id": "jvasp-52438",
"created_at": "2022-09-04T14:37:27.240536Z",
"updated_at": "2022-09-04T14:37:27.240565Z",
"structure_string": "Mn2 P2 H12 N2 O10\n1.0\n4.848584 0.000000 0.000000\n0.000000 5.746654 0.000000\n0.000000 0.000000 8.901829\nMn P H N O\n2 2 12 2 10\ndirect\n0.530861 0.500000 0.025838 Mn\n0.030861 0.000000 0.974162 Mn\n0.092914 0.500000 0.800716 P\n0.592913 0.000000 0.199285 P\n0.580535 0.137195 0.803483 H\n0.580535 0.862804 0.803483 H\n0.080536 0.637195 0.196517 H\n0.137629 0.149145 0.591914 H\n0.137629 0.850854 0.591914 H\n0.080536 0.362805 0.196517 H\n0.637629 0.649145 0.408086 H\n0.964975 0.000000 0.456590 H\n0.464975 0.500000 0.543410 H\n0.324407 0.000000 0.461458 H\n0.824406 0.500000 0.538542 H\n0.637629 0.350854 0.408086 H\n0.641670 0.500000 0.473817 N\n0.141670 0.000000 0.526183 N\n0.738584 0.216357 0.126118 O\n0.738584 0.783643 0.126118 O\n0.238585 0.283643 0.873882 O\n0.238585 0.716356 0.873882 O\n0.783288 0.500000 0.833953 O\n0.141706 0.500000 0.628662 O\n0.283289 0.000000 0.166047 O\n0.202177 0.500000 0.209135 O\n0.641706 0.000000 0.371338 O\n0.702177 0.000000 0.790865 O\n",
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"volume_molar": 5.334602841891375,
"formula_full": "Mn2 P2 H12 N2 O10",
"formula_reduced": "MnPH6NO5",
"formula_anonymous": "ABCD5E6",
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"spacegroup": 31
},
{
"id": "jvasp-32703",
"created_at": "2022-09-04T14:37:03.408599Z",
"updated_at": "2022-09-04T14:37:03.408609Z",
"structure_string": "Mn1 H10 S2 N4 O8\n1.0\n5.275259 0.012458 -1.356904\n-1.037394 5.705239 -0.268458\n-0.034000 -0.003009 7.386948\nMn H S N O\n1 10 2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.780773 0.451799 0.826810 H\n0.560982 0.216287 0.710435 H\n0.219228 0.548202 0.173191 H\n0.902971 0.711605 0.277199 H\n0.871151 0.066252 0.613479 H\n0.097029 0.288396 0.722802 H\n0.712867 0.407343 0.586725 H\n0.287134 0.592658 0.413276 H\n0.439019 0.783714 0.289566 H\n0.128850 0.933748 0.386522 H\n0.639241 0.252329 0.221438 S\n0.360760 0.747672 0.778563 S\n0.069295 0.819251 0.266403 N\n0.265429 0.673092 0.286685 N\n0.930706 0.180749 0.733598 N\n0.734572 0.326908 0.713315 N\n0.694887 0.467223 0.353249 O\n0.833280 0.275323 0.108763 O\n0.375727 0.232404 0.093581 O\n0.660475 0.044386 0.329889 O\n0.339526 0.955614 0.670112 O\n0.624274 0.767597 0.906420 O\n0.166721 0.724678 0.891238 O\n0.305114 0.532777 0.646752 O\n",
"nsites": 25,
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"elements": [
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],
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"volume": 222.1459929821011,
"volume_molar": 5.351177756032739,
"formula_full": "Mn1 H10 S2 N4 O8",
"formula_reduced": "MnH10S2(NO2)4",
"formula_anonymous": "AB2C4D8E10",
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"spacegroup": 2
},
{
"id": "jvasp-29860",
"created_at": "2022-09-04T14:37:13.781057Z",
"updated_at": "2022-09-04T14:37:13.781085Z",
"structure_string": "Mn1 H2 O2\n1.0\n2.919263 -0.165672 -0.102919\n-1.603108 2.776665 0.000000\n-0.111463 -0.064354 4.583715\nMn H O\n1 2 2\ndirect\n-0.000000 0.067498 -0.000000 Mn\n0.625607 0.380144 0.558149 H\n0.374393 0.754536 0.441849 H\n0.674923 0.404932 0.772223 O\n0.325076 0.730007 0.227776 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.115056074804975,
"density_atomic": 0.13929560295276275,
"volume": 35.89488751985643,
"volume_molar": 4.323281304178855,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.8558908482758616,
"spacegroup": 12
},
{
"id": "jvasp-111143",
"created_at": "2022-09-04T14:38:46.934752Z",
"updated_at": "2022-09-04T14:38:46.934786Z",
"structure_string": "Mn1 H2 O2\n1.0\n3.330078 -0.009640 0.060488\n-1.652964 2.882926 -0.211295\n-0.083577 0.287782 4.612328\nMn H O\n1 2 2\ndirect\n0.087723 0.012407 0.977932 Mn\n0.420960 0.679222 0.534584 H\n0.754547 0.346062 0.421255 H\n0.420868 0.678779 0.746002 O\n0.754542 0.346052 0.209837 O\n",
"nsites": 5,
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],
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"volume": 44.394674827356695,
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"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
}
]
}