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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=925",
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"results": [
{
"id": "jvasp-10014",
"created_at": "2022-09-04T14:37:53.544566Z",
"updated_at": "2022-09-04T14:37:53.544586Z",
"structure_string": "Rb4 Si2 As4\n1.0\n5.972345 -0.000000 -2.450782\n-1.285234 6.415866 -3.132006\n-0.024451 0.015481 8.442852\nRb Si As\n4 2 4\ndirect\n0.644856 0.983801 0.289711 Rb\n0.355144 0.016199 0.710289 Rb\n0.855144 0.694090 0.710289 Rb\n0.144856 0.305911 0.289711 Rb\n0.750000 0.500000 0.000000 Si\n0.250000 0.500000 0.000000 Si\n0.401896 0.564900 0.803792 As\n0.598104 0.435100 0.196208 As\n0.901896 0.238892 0.803792 As\n0.098104 0.761108 0.196208 As\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.581856616617047,
"density_atomic": 0.030915236576026118,
"volume": 323.4650970697961,
"volume_molar": 19.479523455013755,
"formula_full": "Rb4 Si2 As4",
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"spacegroup": 72
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{
"id": "jvasp-7903",
"created_at": "2022-09-04T14:37:03.727605Z",
"updated_at": "2022-09-04T14:37:03.727633Z",
"structure_string": "P3 N5\n1.0\n2.636284 0.000128 0.000046\n-0.000229 4.422769 -0.000130\n-1.318114 -2.211263 6.479117\nP N\n3 5\ndirect\n0.318301 0.865718 0.636593 P\n0.681706 0.229125 0.363408 P\n-0.000005 0.691760 0.000000 P\n0.223679 0.499948 0.447351 N\n0.776330 0.052599 0.552651 N\n0.896054 0.812839 0.792112 N\n0.499988 0.493690 0.000001 N\n0.103945 0.020727 0.207889 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"N"
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"chemical_system": "N-P",
"density": 3.581927227187193,
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"volume": 75.54391004613827,
"volume_molar": 5.686700748232783,
"formula_full": "P3 N5",
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"spacegroup": 44
},
{
"id": "jvasp-8153",
"created_at": "2022-09-04T14:37:00.930395Z",
"updated_at": "2022-09-04T14:37:00.930423Z",
"structure_string": "Mg2 Si1 O4\n1.0\n3.323575 0.000000 -1.058240\n-0.336948 3.306451 -1.058240\n0.048346 0.053522 5.900074\nMg Si O\n2 1 4\ndirect\n0.650356 0.650355 0.300711 Mg\n0.349646 0.349644 0.699289 Mg\n0.000000 0.000000 0.000000 Si\n0.832590 0.832588 0.665176 O\n0.167412 0.167411 0.334824 O\n-0.000000 0.500000 -0.000000 O\n0.500001 -0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.5824680733882377,
"density_atomic": 0.10733922921254757,
"volume": 65.2138090738379,
"volume_molar": 5.610381967691672,
"formula_full": "Mg2 Si1 O4",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.423132957142857,
"spacegroup": 139
},
{
"id": "jvasp-99726",
"created_at": "2022-09-04T14:36:33.331806Z",
"updated_at": "2022-09-04T14:36:33.331829Z",
"structure_string": "Rb3 Ti1 F6\n1.0\n5.626000 0.000000 3.248173\n1.875333 5.304243 3.248173\n0.000000 0.000000 6.496346\nRb Ti F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ti\n0.784212 0.215788 0.215788 F\n0.215788 0.215788 0.784212 F\n0.215788 0.784211 0.784212 F\n0.215788 0.784211 0.215788 F\n0.784212 0.215788 0.784212 F\n0.784211 0.784211 0.215788 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ti",
"F"
],
"chemical_system": "F-Rb-Ti",
"density": 3.582646791621833,
"density_atomic": 0.05158313255645485,
"volume": 193.86182080073482,
"volume_molar": 11.67463172851921,
"formula_full": "Rb3 Ti1 F6",
"formula_reduced": "Rb3TiF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-117752",
"created_at": "2022-09-04T14:38:50.019294Z",
"updated_at": "2022-09-04T14:38:50.019319Z",
"structure_string": "C1 Br2\n1.0\n3.793948 -0.801151 -0.390514\n-2.231849 -3.211179 0.628400\n0.146803 -0.194249 -5.697297\nC Br\n1 2\ndirect\n0.024467 0.028815 0.964635 C\n0.130616 0.439474 0.209933 Br\n0.431524 0.133442 0.716667 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"C",
"Br"
],
"chemical_system": "Br-C",
"density": 3.582819230160758,
"density_atomic": 0.03767268940304964,
"volume": 79.63328468280652,
"volume_molar": 15.985428318033758,
"formula_full": "C1 Br2",
"formula_reduced": "CBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.09520607,
"spacegroup": 5
},
{
"id": "jvasp-43293",
"created_at": "2022-09-04T14:36:31.859689Z",
"updated_at": "2022-09-04T14:36:31.859723Z",
"structure_string": "Li5 Ti6 Fe1 O16\n1.0\n0.000000 5.889091 0.030207\n5.945022 0.000000 0.000000\n0.000000 -0.090859 -8.389446\nLi Ti Fe O\n5 6 1 16\ndirect\n0.507810 0.500000 0.999348 Li\n0.760484 0.000000 0.882129 Li\n0.990366 0.000000 0.500477 Li\n0.264703 0.500000 0.378863 Li\n0.230937 0.000000 0.120214 Li\n0.747976 0.751288 0.241087 Ti\n0.474224 0.000000 0.492716 Ti\n0.747976 0.248712 0.241087 Ti\n0.248691 0.758391 0.753500 Ti\n0.011805 0.500000 0.010092 Ti\n0.248691 0.241609 0.753500 Ti\n0.738093 0.500000 0.616106 Fe\n0.735330 0.238950 0.491031 O\n0.538749 0.500000 0.248184 O\n0.986508 0.500000 0.240405 O\n0.515706 0.000000 0.260370 O\n0.959698 0.000000 0.259549 O\n0.735330 0.761049 0.491031 O\n0.262907 0.230459 0.517837 O\n0.241586 0.272722 0.978919 O\n0.035516 0.000000 0.748199 O\n0.479038 0.000000 0.740843 O\n0.478771 0.500000 0.747398 O\n0.012538 0.500000 0.753681 O\n0.771033 0.269923 0.018340 O\n0.241586 0.727278 0.978919 O\n0.262907 0.769541 0.517837 O\n0.771033 0.730077 0.018340 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.583034366029522,
"density_atomic": 0.09533385246322616,
"volume": 293.7046943613303,
"volume_molar": 6.316896468988249,
"formula_full": "Li5 Ti6 Fe1 O16",
"formula_reduced": "Li5Ti6FeO16",
"formula_anonymous": "AB5C6D16",
"energy_above_hull": 3.0356293392857143,
"spacegroup": 6
},
{
"id": "jvasp-11415",
"created_at": "2022-09-04T14:37:06.316300Z",
"updated_at": "2022-09-04T14:37:06.316319Z",
"structure_string": "Rb2 V2 Cu4 S8\n1.0\n5.195113 -0.000000 -1.546222\n0.000000 7.371460 0.000000\n-0.005198 0.000000 9.483111\nRb V Cu S\n2 2 4 8\ndirect\n0.537933 0.750000 0.364084 Rb\n0.173848 0.250000 0.635916 Rb\n0.494029 0.750000 0.781890 V\n0.712139 0.250000 0.218110 V\n0.623461 0.500000 0.000000 Cu\n0.209461 0.250000 0.214010 Cu\n0.995451 0.750000 0.785990 Cu\n0.623461 0.000000 0.000000 Cu\n0.946569 0.005810 0.218288 S\n0.360263 0.750000 0.984538 S\n0.375726 0.250000 0.015462 S\n0.728281 0.505810 0.781712 S\n0.162659 0.750000 0.588996 S\n0.728281 0.994190 0.781712 S\n0.573663 0.250000 0.411004 S\n0.946569 0.494190 0.218288 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"V",
"Cu",
"S"
],
"chemical_system": "Cu-Rb-S-V",
"density": 3.583208968701277,
"density_atomic": 0.044064768601637015,
"volume": 363.1018727148291,
"volume_molar": 13.6665661731769,
"formula_full": "Rb2 V2 Cu4 S8",
"formula_reduced": "RbV(CuS2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.3645143875,
"spacegroup": 40
},
{
"id": "jvasp-25907",
"created_at": "2022-09-04T14:38:30.538405Z",
"updated_at": "2022-09-04T14:38:30.538434Z",
"structure_string": "Mn6 F18\n1.0\n5.172652 0.000000 0.000000\n-2.586326 4.479155 0.001138\n0.000000 -0.001441 13.433134\nMn F\n6 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666652 0.333330 0.333329 Mn\n0.333322 0.666671 0.166671 Mn\n0.333348 0.666671 0.666671 Mn\n0.666677 0.333330 0.833329 Mn\n0.333376 0.263072 0.416681 F\n0.070304 0.736929 0.083319 F\n0.666624 0.736929 0.583319 F\n0.929696 0.263072 0.916680 F\n0.666732 0.929778 0.083357 F\n0.736956 0.070224 0.416643 F\n0.333268 0.070224 0.916643 F\n0.263044 0.929778 0.583357 F\n-0.000101 0.403535 0.249976 F\n0.403635 0.403535 0.749976 F\n0.403465 0.000000 0.250000 F\n0.596364 0.596466 0.250024 F\n0.263161 0.333377 0.083330 F\n0.929785 0.666624 0.416670 F\n0.736838 0.666624 0.916670 F\n0.070215 0.333377 0.583329 F\n0.000100 0.596466 0.750024 F\n0.596535 0.000000 0.750000 F\n",
"nsites": 24,
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"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.583214178027815,
"density_atomic": 0.07711245505325746,
"volume": 311.23376870084707,
"volume_molar": 7.8095565182574305,
"formula_full": "Mn6 F18",
"formula_reduced": "MnF3",
"formula_anonymous": "AB3",
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"spacegroup": 167
},
{
"id": "jvasp-92356",
"created_at": "2022-09-04T14:35:51.826843Z",
"updated_at": "2022-09-04T14:35:51.826868Z",
"structure_string": "Na2 H2 Pd1\n1.0\n3.411681 0.000000 -1.033912\n-0.313328 3.397263 -1.033912\n0.007018 0.007694 6.169009\nNa H Pd\n2 2 1\ndirect\n0.640302 0.640301 0.280604 Na\n0.359698 0.359697 0.719396 Na\n0.848708 0.848706 0.697416 H\n0.151292 0.151291 0.302584 H\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"H",
"Pd"
],
"chemical_system": "H-Na-Pd",
"density": 3.5834156441178986,
"density_atomic": 0.06987590235212318,
"volume": 71.55542657329383,
"volume_molar": 8.618337019324398,
"formula_full": "Na2 H2 Pd1",
"formula_reduced": "Na2H2Pd",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.0862667399999997,
"spacegroup": 139
},
{
"id": "jvasp-46182",
"created_at": "2022-09-04T14:38:09.032701Z",
"updated_at": "2022-09-04T14:38:09.032725Z",
"structure_string": "Li4 Ti1 Cr1 O6\n1.0\n5.010408 0.020341 -0.014461\n2.493313 4.352642 0.010844\n0.854776 1.447916 4.766019\nLi Ti Cr O\n4 1 1 6\ndirect\n0.486737 0.006604 0.999548 Li\n0.502622 0.498711 0.499516 Li\n0.185962 0.656979 0.999496 Li\n0.825207 0.337389 0.999517 Li\n0.835936 0.832050 0.499521 Ti\n0.166987 0.166517 0.499544 Cr\n0.497251 0.778204 0.731638 O\n0.497261 0.224572 0.267422 O\n0.151558 0.416289 0.726928 O\n0.151566 0.932172 0.272142 O\n0.859834 0.569462 0.271229 O\n0.859838 0.070714 0.727842 O\n",
"nsites": 12,
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"elements": [
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"Cr",
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],
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"density": 3.583587281000543,
"density_atomic": 0.11580643558153146,
"volume": 103.6211842609698,
"volume_molar": 5.200177977812139,
"formula_full": "Li4 Ti1 Cr1 O6",
"formula_reduced": "Li4TiCrO6",
"formula_anonymous": "ABC4D6",
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"spacegroup": 5
},
{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
"nsites": 28,
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],
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"density": 3.5836064570907893,
"density_atomic": 0.09081677024457137,
"volume": 308.31310037337204,
"volume_molar": 6.631088887858769,
"formula_full": "Li4 Mn3 Nb1 P4 O16",
"formula_reduced": "Li4Mn3Nb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
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"spacegroup": 6
},
{
"id": "jvasp-109925",
"created_at": "2022-09-04T14:38:09.458104Z",
"updated_at": "2022-09-04T14:38:09.458123Z",
"structure_string": "Ba6 Sr2\n1.0\n8.665964 0.000000 0.000000\n-4.332982 7.504945 0.000000\n-0.000000 -0.000000 7.118969\nBa Sr\n6 2\ndirect\n0.166978 0.333956 0.250000 Ba\n0.666044 0.833022 0.250000 Ba\n0.166978 0.833022 0.250000 Ba\n0.833022 0.666044 0.750000 Ba\n0.333956 0.166978 0.750000 Ba\n0.833022 0.166978 0.750000 Ba\n0.333333 0.666666 0.750000 Sr\n0.666666 0.333333 0.250000 Sr\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.5836112880527144,
"density_atomic": 0.017278597611482996,
"volume": 463.0005385786267,
"volume_molar": 34.85318019095376,
"formula_full": "Ba6 Sr2",
"formula_reduced": "Ba3Sr",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
}
]
}