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{
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"results": [
{
"id": "jvasp-43120",
"created_at": "2022-09-04T14:35:41.405565Z",
"updated_at": "2022-09-04T14:35:41.405594Z",
"structure_string": "Mn2 Nb2 P4 O16\n1.0\n0.000000 4.945833 0.010461\n6.054829 0.000000 0.000000\n0.000000 -0.350583 -9.963006\nMn Nb P O\n2 2 4 16\ndirect\n0.907164 0.250000 0.282026 Mn\n0.092836 0.750000 0.717975 Mn\n0.410457 0.750000 0.218331 Nb\n0.589542 0.250000 0.781669 Nb\n0.384685 0.250000 0.084565 P\n0.850473 0.750000 0.410663 P\n0.149527 0.250000 0.589338 P\n0.615315 0.750000 0.915435 P\n0.748629 0.954248 0.844141 O\n0.748629 0.545753 0.844141 O\n0.303321 0.447496 0.662996 O\n0.303321 0.052504 0.662996 O\n0.850424 0.250000 0.626364 O\n0.824993 0.750000 0.560679 O\n0.175007 0.250000 0.439321 O\n0.251371 0.454247 0.155859 O\n0.696679 0.552505 0.337004 O\n0.696679 0.947496 0.337004 O\n0.311085 0.750000 0.893311 O\n0.251371 0.045753 0.155859 O\n0.688915 0.250000 0.106690 O\n0.694342 0.750000 0.066156 O\n0.149576 0.750000 0.373636 O\n0.305658 0.250000 0.933844 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"P",
"O"
],
"chemical_system": "Mn-Nb-O-P",
"density": 3.7603028046708245,
"density_atomic": 0.08044736881725294,
"volume": 298.33169627361264,
"volume_molar": 7.485814450538595,
"formula_full": "Mn2 Nb2 P4 O16",
"formula_reduced": "MnNb(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 3.3708554701149427,
"spacegroup": 11
},
{
"id": "jvasp-108100",
"created_at": "2022-09-04T14:38:18.607235Z",
"updated_at": "2022-09-04T14:38:18.607259Z",
"structure_string": "Mn2 In1 Sn1 Pd4\n1.0\n4.326555 -0.006089 6.540949\n1.963015 3.855604 6.540949\n-0.009949 -0.006089 7.842384\nMn In Sn Pd\n2 1 1 4\ndirect\n0.251293 0.251294 0.251294 Mn\n0.748705 0.748705 0.748708 Mn\n0.000000 0.000000 0.000000 In\n0.499999 0.499999 0.500001 Sn\n0.624207 0.624207 0.624210 Pd\n0.125803 0.125803 0.125803 Pd\n0.874196 0.874196 0.874199 Pd\n0.375791 0.375791 0.375793 Pd\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"In",
"Sn",
"Pd"
],
"chemical_system": "In-Mn-Pd-Sn",
"density": 9.729368869963572,
"density_atomic": 0.060946915556275016,
"volume": 131.2617698038097,
"volume_molar": 9.880960677065747,
"formula_full": "Mn2 In1 Sn1 Pd4",
"formula_reduced": "Mn2InSnPd4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.1516898690948274,
"spacegroup": 166
},
{
"id": "jvasp-109714",
"created_at": "2022-09-04T14:38:49.799951Z",
"updated_at": "2022-09-04T14:38:49.799981Z",
"structure_string": "Mn1 In2 Se2 S2\n1.0\n3.841243 -0.105999 12.020174\n1.785767 3.402561 12.020174\n-0.180934 -0.105999 12.617725\nMn In Se S\n1 2 2 2\ndirect\n0.779549 0.779548 0.779547 Mn\n0.003833 0.003833 0.003833 In\n0.223489 0.223489 0.223488 In\n0.293801 0.293800 0.293800 Se\n0.708652 0.708651 0.708651 Se\n0.863563 0.863562 0.863561 S\n0.123117 0.123117 0.123117 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Mn",
"In",
"Se",
"S"
],
"chemical_system": "In-Mn-S-Se",
"density": 4.738144260686888,
"density_atomic": 0.03942497475071927,
"volume": 177.55242823262154,
"volume_molar": 15.274938787094927,
"formula_full": "Mn1 In2 Se2 S2",
"formula_reduced": "MnIn2(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.5314119878160917,
"spacegroup": 160
},
{
"id": "jvasp-103457",
"created_at": "2022-09-04T14:36:42.836797Z",
"updated_at": "2022-09-04T14:36:42.836817Z",
"structure_string": "Mn2 In1 Sb1 Pd4\n1.0\n4.356451 0.001097 6.558173\n1.980545 3.880220 6.558173\n0.001792 0.001097 7.873265\nMn In Sb Pd\n2 1 1 4\ndirect\n0.252464 0.252465 0.252465 Mn\n0.747533 0.747536 0.747535 Mn\n0.000000 0.000000 0.000000 In\n0.499999 0.500001 0.500000 Sb\n0.624512 0.624514 0.624513 Pd\n0.125485 0.125486 0.125485 Pd\n0.874512 0.874516 0.874514 Pd\n0.375486 0.375487 0.375486 Pd\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"In",
"Sb",
"Pd"
],
"chemical_system": "In-Mn-Pd-Sb",
"density": 9.639582175557129,
"density_atomic": 0.060145947705899865,
"volume": 133.00979209968057,
"volume_molar": 10.012546131032654,
"formula_full": "Mn2 In1 Sb1 Pd4",
"formula_reduced": "Mn2InSbPd4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.332469169094828,
"spacegroup": 166
},
{
"id": "jvasp-99404",
"created_at": "2022-09-04T14:36:43.687090Z",
"updated_at": "2022-09-04T14:36:43.687122Z",
"structure_string": "Mn2 In1 Cu4 Sn1\n1.0\n4.200168 0.001092 6.341253\n1.910443 3.740537 6.341253\n0.001783 0.001092 7.606109\nMn In Cu Sn\n2 1 4 1\ndirect\n0.250858 0.250858 0.250858 Mn\n0.749141 0.749142 0.749142 Mn\n0.000000 0.000000 0.000000 In\n0.625206 0.625206 0.625207 Cu\n0.124617 0.124617 0.124617 Cu\n0.875382 0.875383 0.875383 Cu\n0.374793 0.374793 0.374794 Cu\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"In",
"Cu",
"Sn"
],
"chemical_system": "Cu-In-Mn-Sn",
"density": 8.309155813009347,
"density_atomic": 0.06698782222384238,
"volume": 119.42469145015184,
"volume_molar": 8.989903776654787,
"formula_full": "Mn2 In1 Cu4 Sn1",
"formula_reduced": "Mn2InCu4Sn",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.9939459940948274,
"spacegroup": 166
},
{
"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-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": [
"Mn",
"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": [
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"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-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": [
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"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-33758",
"created_at": "2022-09-04T14:37:11.041988Z",
"updated_at": "2022-09-04T14:37:11.042011Z",
"structure_string": "Mn2 H8 O4 F8\n1.0\n0.000000 5.037447 -0.000000\n-6.481744 2.518723 -0.323716\n-0.769279 -2.518723 6.677202\nMn H O F\n2 8 4 8\ndirect\n0.497636 0.749998 0.749997 Mn\n0.497636 0.250001 0.250002 Mn\n0.108045 0.899475 0.415531 H\n0.640367 0.826223 0.109966 H\n0.354893 0.673785 0.390030 H\n0.403284 0.399472 0.915530 H\n0.887223 0.600528 0.084470 H\n0.638648 0.326214 0.609969 H\n0.356625 0.173777 0.890033 H\n0.591988 0.100525 0.584468 H\n0.515109 0.246371 0.523732 O\n0.480159 0.253625 0.976262 O\n0.237746 0.753628 0.476267 O\n0.757521 0.746374 0.023738 O\n0.908013 0.121198 0.334574 F\n0.457496 0.999146 0.225480 F\n0.694637 0.878801 0.665425 F\n0.300628 0.621188 0.834546 F\n0.537779 0.500858 0.274537 F\n0.764101 0.499141 0.725462 F\n0.087269 0.378811 0.165453 F\n0.231161 0.000853 0.774520 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O",
"density": 2.5287663135904817,
"density_atomic": 0.10033075497596763,
"volume": 219.27473789337768,
"volume_molar": 6.002287894118301,
"formula_full": "Mn2 H8 O4 F8",
"formula_reduced": "MnH4(OF2)2",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 1.911128670125392,
"spacegroup": 15
},
{
"id": "jvasp-98645",
"created_at": "2022-09-04T14:35:59.933448Z",
"updated_at": "2022-09-04T14:35:59.933467Z",
"structure_string": "Mn4 H24 O12 F12\n1.0\n8.358652 0.000000 -1.462411\n0.000000 9.347799 0.000000\n0.043594 0.000000 6.361139\nMn H O F\n4 24 12 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 0.500000 Mn\n0.328798 0.075917 0.544338 H\n0.171202 0.575917 0.455662 H\n0.828798 0.424083 0.544338 H\n0.262498 0.046063 0.296030 H\n0.237501 0.546063 0.703970 H\n0.737501 0.953938 0.703970 H\n0.762498 0.453937 0.296030 H\n0.015027 0.220205 0.759673 H\n0.484972 0.720205 0.240327 H\n0.984972 0.779795 0.240327 H\n0.515027 0.279795 0.759673 H\n0.671201 0.924083 0.455662 H\n0.368959 0.595831 0.124386 H\n0.038434 0.255549 0.242498 H\n0.461565 0.755549 0.757502 H\n0.538434 0.244451 0.242498 H\n0.214064 0.318181 0.240823 H\n0.961565 0.744451 0.757502 H\n0.785935 0.681819 0.759177 H\n0.714064 0.181819 0.240823 H\n0.631041 0.404169 0.875615 H\n0.868958 0.904169 0.124386 H\n0.285935 0.818181 0.759177 H\n0.131041 0.095831 0.875614 H\n0.467138 0.614565 0.230647 O\n0.231245 0.063100 0.436605 O\n0.268754 0.563100 0.563395 O\n0.768754 0.936900 0.563395 O\n0.731245 0.436900 0.436605 O\n0.032862 0.114565 0.769353 O\n0.967138 0.885435 0.230647 O\n0.603914 0.185354 0.161156 O\n0.896085 0.685354 0.838844 O\n0.396086 0.814646 0.838844 O\n0.103914 0.314646 0.161156 O\n0.532862 0.385435 0.769353 O\n0.091010 0.843001 0.650853 F\n0.408990 0.343001 0.349147 F\n0.520781 0.893835 0.257909 F\n0.979218 0.393835 0.742091 F\n0.479218 0.106165 0.742091 F\n0.295820 0.056459 0.037721 F\n0.204180 0.556459 0.962279 F\n0.704179 0.943541 0.962279 F\n0.795820 0.443541 0.037721 F\n0.591010 0.656999 0.650853 F\n0.020781 0.606165 0.257909 F\n0.908990 0.156999 0.349147 F\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O",
"density": 2.2154480481035104,
"density_atomic": 0.10449666590592653,
"volume": 497.6235322839216,
"volume_molar": 5.762997994042654,
"formula_full": "Mn4 H24 O12 F12",
"formula_reduced": "MnH6(OF)3",
"formula_anonymous": "AB3C3D6",
"energy_above_hull": 2.386405276067639,
"spacegroup": 14
},
{
"id": "jvasp-33316",
"created_at": "2022-09-04T14:37:05.195624Z",
"updated_at": "2022-09-04T14:37:05.195647Z",
"structure_string": "Mn1 H8 N4 Cl2\n1.0\n4.326720 4.001871 -1.247207\n-4.326720 4.001871 1.247207\n-0.038917 0.000000 4.269180\nMn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.011906 0.332797 0.447211 H\n0.667203 0.988094 0.447211 H\n0.988093 0.667203 0.552789 H\n0.332796 0.011906 0.552789 H\n0.260467 0.369431 0.702609 H\n0.630569 0.739533 0.702609 H\n0.739533 0.630569 0.297391 H\n0.369431 0.260467 0.297391 H\n0.146077 0.250180 0.601553 N\n0.749820 0.853923 0.601553 N\n0.853923 0.749821 0.398447 N\n0.250179 0.146077 0.398447 N\n0.712127 0.287873 -0.018573 Cl\n0.287873 0.712127 0.018573 Cl\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Mn",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Mn-N",
"density": 2.138941974562092,
"density_atomic": 0.10172732290496765,
"volume": 147.45301037768198,
"volume_molar": 5.919885226534278,
"formula_full": "Mn1 H8 N4 Cl2",
"formula_reduced": "MnH8(N2Cl)2",
"formula_anonymous": "AB2C4D8",
"energy_above_hull": 3.7565412250919534,
"spacegroup": 12
}
]
}