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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-chemical_system&page=1273",
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"results": [
{
"id": "jvasp-38428",
"created_at": "2022-09-04T14:37:46.367677Z",
"updated_at": "2022-09-04T14:37:46.367692Z",
"structure_string": "Mo3 H1\n1.0\n-0.000000 3.031531 3.031532\n3.031533 -0.000000 3.031532\n3.031533 3.031532 0.000000\nMo H\n3 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.499999 0.500000 Mo\n0.250001 0.250001 0.250001 Mo\n0.750001 0.750000 0.750000 H\n",
"nsites": 4,
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"elements": [
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"H"
],
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"density": 8.607395569474251,
"density_atomic": 0.07178661138432431,
"volume": 55.720696699070835,
"volume_molar": 8.3889469691768,
"formula_full": "Mo3 H1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-18402",
"created_at": "2022-09-04T14:35:59.818270Z",
"updated_at": "2022-09-04T14:35:59.818290Z",
"structure_string": "Mo2 H2\n1.0\n1.463076 -2.534122 -0.000000\n1.463076 2.534122 0.000000\n0.000000 -0.000000 5.116431\nMo H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.666668 0.333334 0.750000 H\n0.333334 0.666668 0.250000 H\n",
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"elements": [
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],
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"density": 8.486451932322034,
"density_atomic": 0.10543103465030537,
"volume": 37.93949298958544,
"volume_molar": 5.7119241786579185,
"formula_full": "Mo2 H2",
"formula_reduced": "MoH",
"formula_anonymous": "AB",
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"spacegroup": 194
},
{
"id": "jvasp-107261",
"created_at": "2022-09-04T14:36:57.699626Z",
"updated_at": "2022-09-04T14:36:57.699650Z",
"structure_string": "Mn3 Sn1 H1\n1.0\n3.846709 -0.000000 0.000000\n0.000000 3.846709 0.000000\n0.000000 0.000000 3.846709\nMn Sn H\n3 1 1\ndirect\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 H\n",
"nsites": 5,
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"elements": [
"Mn",
"Sn",
"H"
],
"chemical_system": "H-Mn-Sn",
"density": 8.300654314599026,
"density_atomic": 0.08784195718512813,
"volume": 56.920407516221786,
"volume_molar": 6.8556541235849915,
"formula_full": "Mn3 Sn1 H1",
"formula_reduced": "Mn3SnH",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.3590866848275858,
"spacegroup": 221
},
{
"id": "jvasp-85676",
"created_at": "2022-09-04T14:35:49.599601Z",
"updated_at": "2022-09-04T14:35:49.599619Z",
"structure_string": "Rb6 Mn2 H10\n1.0\n-3.926057 3.926057 5.991838\n3.926057 -3.926057 5.991838\n3.926057 3.926057 -5.991838\nRb Mn H\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.181146 0.681146 0.862291 Rb\n0.818855 0.318854 0.137710 Rb\n0.681146 0.818855 0.500000 Rb\n0.318855 0.181146 0.500000 Rb\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.286898 0.534630 0.500000 H\n0.034630 0.786898 0.500000 H\n0.786898 0.286898 0.752269 H\n0.534630 0.034630 0.247732 H\n0.465370 0.965371 0.752269 H\n0.965371 0.213102 0.500000 H\n0.213102 0.713102 0.247732 H\n0.500000 0.500000 0.000000 H\n0.713102 0.465370 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"H"
],
"chemical_system": "H-Mn-Rb",
"density": 2.844175762951209,
"density_atomic": 0.0487235865997403,
"volume": 369.4309318373525,
"volume_molar": 12.3598059590139,
"formula_full": "Rb6 Mn2 H10",
"formula_reduced": "Rb3MnH5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.8628430268199232,
"spacegroup": 140
},
{
"id": "jvasp-85668",
"created_at": "2022-09-04T14:38:17.851618Z",
"updated_at": "2022-09-04T14:38:17.851653Z",
"structure_string": "Mn2 H4 Se2 O10\n1.0\n3.154400 4.132691 -1.635269\n-3.154400 4.132691 1.635269\n0.068154 0.000000 7.882406\nMn H Se O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.417713 0.160290 0.794193 H\n0.160289 0.417714 0.705808 H\n0.582286 0.839710 0.205807 H\n0.839710 0.582286 0.294193 H\n0.838070 0.838071 0.750000 Se\n0.161929 0.161929 0.250000 Se\n0.405155 0.159928 0.157535 O\n0.159928 0.405155 0.342465 O\n0.594844 0.840073 0.842465 O\n0.840072 0.594845 0.657536 O\n0.132801 0.768568 0.922049 O\n0.867198 0.231432 0.077952 O\n0.768567 0.132802 0.577952 O\n0.359639 0.359640 0.750000 O\n0.231432 0.867199 0.422049 O\n0.640360 0.640360 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-O-Se",
"density": 3.4735448436357785,
"density_atomic": 0.08719502448798341,
"volume": 206.43379717704684,
"volume_molar": 6.90651880123037,
"formula_full": "Mn2 H4 Se2 O10",
"formula_reduced": "MnH2SeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.890672012005108,
"spacegroup": 15
},
{
"id": "jvasp-51386",
"created_at": "2022-09-04T14:37:03.679531Z",
"updated_at": "2022-09-04T14:37:03.679554Z",
"structure_string": "Mn4 H4 S2 O12\n1.0\n5.735393 0.010132 2.175567\n1.556721 6.035322 2.633641\n-0.000306 0.027817 6.766371\nMn H S O\n4 4 2 12\ndirect\n0.820661 0.344666 0.150589 Mn\n0.179338 0.655334 0.849412 Mn\n0.320661 0.150589 0.344666 Mn\n0.679338 0.849411 0.655334 Mn\n0.189490 0.052149 0.769662 H\n0.310508 0.230339 0.947851 H\n0.810508 0.947850 0.230339 H\n0.689490 0.769661 0.052150 H\n0.749999 0.315547 0.684453 S\n0.250000 0.684453 0.315547 S\n0.414785 0.459124 0.321310 O\n0.914785 0.321309 0.459124 O\n0.585213 0.540876 0.678691 O\n0.395164 0.844874 0.250370 O\n0.104835 0.749630 0.155126 O\n0.604835 0.155126 0.749631 O\n0.295595 0.950954 0.682021 O\n0.204404 0.317980 0.049046 O\n0.704404 0.049045 0.317980 O\n0.795594 0.682020 0.950955 O\n0.085214 0.678691 0.540876 O\n0.895163 0.250370 0.844875 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 3.4086476775923247,
"density_atomic": 0.09410199879702494,
"volume": 233.78887038790015,
"volume_molar": 6.399588570896957,
"formula_full": "Mn4 H4 S2 O12",
"formula_reduced": "Mn2H2SO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.1745532257053286,
"spacegroup": 15
},
{
"id": "jvasp-51767",
"created_at": "2022-09-04T14:36:40.338208Z",
"updated_at": "2022-09-04T14:36:40.338232Z",
"structure_string": "Mn2 H4 S2 O10\n1.0\n3.069704 3.946828 -1.607439\n-3.069704 3.946828 1.607439\n0.115112 0.000000 7.809456\nMn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.414052 0.149789 0.790717 H\n0.149789 0.414052 0.709283 H\n0.585948 0.850211 0.209283 H\n0.850211 0.585948 0.290717 H\n0.841488 0.841489 0.750000 S\n0.158512 0.158512 0.250000 S\n0.377316 0.162601 0.163127 O\n0.162601 0.377316 0.336873 O\n0.622684 0.837399 0.836873 O\n0.837399 0.622685 0.663127 O\n0.113176 0.782077 0.899446 O\n0.886824 0.217924 0.100554 O\n0.782076 0.113177 0.600554 O\n0.354442 0.354442 0.750000 O\n0.217924 0.886824 0.399446 O\n0.645558 0.645558 0.250000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.943553759077863,
"density_atomic": 0.09439255839429289,
"volume": 190.69299853926097,
"volume_molar": 6.3798893286105764,
"formula_full": "Mn2 H4 S2 O10",
"formula_reduced": "MnH2SO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.918173860153256,
"spacegroup": 15
},
{
"id": "jvasp-29891",
"created_at": "2022-09-04T14:37:35.095744Z",
"updated_at": "2022-09-04T14:37:35.095762Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n4.851728 -0.164297 0.000000\n-0.234196 5.954803 0.000000\n0.000000 0.000000 11.850946\nMn H S O\n4 8 4 16\ndirect\n0.631665 0.795715 0.721239 Mn\n0.368335 0.204284 0.278762 Mn\n0.131665 0.295716 0.778762 Mn\n0.868335 0.704283 0.221239 Mn\n0.972453 0.743183 0.516892 H\n0.527546 0.756816 0.016892 H\n0.609680 0.414838 0.893352 H\n0.472453 0.243183 0.983109 H\n0.890320 0.085160 0.393351 H\n0.390320 0.585161 0.106649 H\n0.109679 0.914839 0.606649 H\n0.027547 0.256816 0.483109 H\n0.568516 0.288522 0.599071 S\n0.931484 0.211477 0.099071 S\n0.431484 0.711477 0.400929 S\n0.068515 0.788522 0.900929 S\n0.449057 0.305597 0.906670 O\n0.050943 0.194403 0.406670 O\n0.550943 0.694402 0.093330 O\n0.949057 0.805596 0.593330 O\n0.874167 0.289152 0.627675 O\n0.125832 0.710847 0.372325 O\n0.374167 0.789152 0.872325 O\n0.075078 0.426761 0.156872 O\n0.575077 0.926761 0.343128 O\n0.924922 0.573238 0.843129 O\n0.951164 0.973804 0.823753 O\n0.548835 0.526194 0.323753 O\n0.048836 0.026195 0.176247 O\n0.451164 0.473805 0.676247 O\n0.625833 0.210847 0.127675 O\n0.424922 0.073238 0.656872 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.9724143410552637,
"density_atomic": 0.09358621921423667,
"volume": 341.93068454604315,
"volume_molar": 6.434858476560715,
"formula_full": "Mn4 H8 S4 O16",
"formula_reduced": "MnH2SO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.8943914051724136,
"spacegroup": 14
},
{
"id": "jvasp-30159",
"created_at": "2022-09-04T14:36:50.405576Z",
"updated_at": "2022-09-04T14:36:50.405608Z",
"structure_string": "Mn2 P4 H16 O20\n1.0\n5.273410 0.000000 -0.341566\n0.000000 10.255596 0.000000\n0.132836 0.000000 7.174987\nMn P H O\n2 4 16 20\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255999 0.716237 0.161253 P\n0.755999 0.783763 0.661253 P\n0.744002 0.283763 0.838746 P\n0.244002 0.216237 0.338747 P\n0.152562 0.106234 0.599202 H\n0.847439 0.893766 0.400798 H\n0.347439 0.606235 0.900799 H\n0.173836 0.450529 0.779606 H\n0.673836 0.049471 0.279606 H\n0.826164 0.549471 0.220394 H\n0.326165 0.950529 0.720394 H\n0.652561 0.393766 0.099201 H\n0.116518 0.274090 0.989663 H\n0.383483 0.774090 0.510338 H\n0.883483 0.725910 0.010337 H\n0.059113 0.576314 0.677099 H\n0.559113 0.923687 0.177099 H\n0.940887 0.423687 0.322900 H\n0.440888 0.076313 0.822901 H\n0.616517 0.225910 0.489662 H\n0.529976 0.172962 0.382964 O\n0.426914 0.643022 0.021672 O\n0.926914 0.856979 0.521672 O\n0.274389 0.034113 0.780458 O\n0.073086 0.143022 0.478327 O\n0.029977 0.327038 0.882964 O\n0.774388 0.465887 0.280457 O\n0.573087 0.356979 0.978327 O\n0.470024 0.827039 0.617036 O\n0.834568 0.831362 0.856730 O\n0.165432 0.168638 0.143270 O\n0.665433 0.331362 0.643270 O\n0.334568 0.668639 0.356730 O\n0.226197 0.363863 0.363335 O\n0.726197 0.136138 0.863335 O\n0.773804 0.636138 0.636665 O\n0.273804 0.863863 0.136665 O\n0.725612 0.965887 0.219541 O\n0.970024 0.672962 0.117036 O\n0.225612 0.534114 0.719542 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"H",
"O"
],
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"density": 2.435808729898229,
"density_atomic": 0.1081073574871004,
"volume": 388.502697469148,
"volume_molar": 5.570518880473584,
"formula_full": "Mn2 P4 H16 O20",
"formula_reduced": "MnP2(H4O5)2",
"formula_anonymous": "AB2C8D10",
"energy_above_hull": 3.240698249589491,
"spacegroup": 14
},
{
"id": "jvasp-12652",
"created_at": "2022-09-04T14:37:28.008154Z",
"updated_at": "2022-09-04T14:37:28.008165Z",
"structure_string": "Mn2 P2 H4 O10\n1.0\n4.958484 -0.062332 -1.310580\n-0.825851 4.889623 -1.310580\n0.012123 0.014160 7.405058\nMn P H O\n2 2 4 10\ndirect\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.577711 0.422288 0.750000 P\n0.422288 0.577712 0.250000 P\n0.887234 0.933090 0.297714 H\n0.933089 0.887234 0.797714 H\n0.112765 0.066910 0.702286 H\n0.066910 0.112766 0.202286 H\n0.270159 0.658143 0.404774 O\n0.658143 0.270159 0.904775 O\n0.729840 0.341856 0.595225 O\n0.340633 0.262445 0.154418 O\n0.262444 0.340633 0.654418 O\n0.659366 0.737555 0.845582 O\n0.098817 0.901183 0.750000 O\n0.901182 0.098817 0.250000 O\n0.341856 0.729841 0.095225 O\n0.737555 0.659367 0.345582 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "H-Mn-O-P",
"density": 3.109662434364359,
"density_atomic": 0.10036727007309065,
"volume": 179.34133295537305,
"volume_molar": 6.00010417301824,
"formula_full": "Mn2 P2 H4 O10",
"formula_reduced": "MnPH2O5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 3.014058915708812,
"spacegroup": 15
},
{
"id": "jvasp-29807",
"created_at": "2022-09-04T14:37:30.091048Z",
"updated_at": "2022-09-04T14:37:30.091068Z",
"structure_string": "Mn1 H2 O2\n1.0\n3.307536 0.000027 0.000331\n-1.653745 2.864370 0.000000\n0.000394 0.000227 4.069971\nMn H O\n1 2 2\ndirect\n0.000017 0.000010 0.968181 Mn\n0.666663 0.333331 0.035973 H\n0.333285 0.666644 0.436814 H\n0.666736 0.333369 0.786098 O\n0.333305 0.666653 0.195409 O\n",
"nsites": 5,
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"elements": [
"Mn",
"H",
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],
"chemical_system": "H-Mn-O",
"density": 3.830727876370277,
"density_atomic": 0.12967102746278936,
"volume": 38.559114536474304,
"volume_molar": 4.644168306392208,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.910976848275862,
"spacegroup": 156
},
{
"id": "jvasp-29808",
"created_at": "2022-09-04T14:37:32.319526Z",
"updated_at": "2022-09-04T14:37:32.319544Z",
"structure_string": "Mn1 H2 O2\n1.0\n2.993012 -0.133559 -0.070526\n-1.591811 2.773065 -0.001559\n-0.080288 -0.037791 4.490585\nMn H O\n1 2 2\ndirect\n0.012513 0.924770 0.977926 Mn\n0.649510 0.243544 0.533534 H\n0.375461 0.606023 0.422308 H\n0.685141 0.260856 0.751820 O\n0.339899 0.588694 0.204018 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.0695582652644955,
"density_atomic": 0.13775549154291486,
"volume": 36.29619366892792,
"volume_molar": 4.371615746530095,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.849408848275861,
"spacegroup": 12
}
]
}