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{
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"results": [
{
"id": "jvasp-114389",
"created_at": "2022-09-04T14:38:40.477074Z",
"updated_at": "2022-09-04T14:38:40.477106Z",
"structure_string": "Zr2 S1 O2\n1.0\n3.651997 -0.000000 -0.000000\n-1.825998 3.162722 0.000000\n-0.000000 0.000000 6.139950\nZr S O\n2 1 2\ndirect\n0.666668 0.333333 0.270281 Zr\n0.333334 0.666667 0.729718 Zr\n0.000000 0.000000 0.000000 S\n0.333334 0.666667 0.369063 O\n0.666668 0.333333 0.630936 O\n",
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"elements": [
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"density": 5.772056109245797,
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"volume": 70.91796519825797,
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"formula_full": "Zr2 S1 O2",
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},
{
"id": "jvasp-118526",
"created_at": "2022-09-04T14:38:45.253631Z",
"updated_at": "2022-09-04T14:38:45.253646Z",
"structure_string": "Li2 Hf1 O2\n1.0\n3.030107 0.000000 -0.000000\n-1.515054 2.624150 -0.000000\n-0.000000 -0.000000 5.880622\nLi Hf O\n2 1 2\ndirect\n0.666668 0.333333 0.376962 Li\n0.333334 0.666666 0.623039 Li\n0.000000 0.000000 0.000000 Hf\n0.666668 0.333333 0.728635 O\n0.333334 0.666666 0.271366 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 46.75950287540068,
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"formula_full": "Li2 Hf1 O2",
"formula_reduced": "Li2HfO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
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{
"id": "jvasp-103533",
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"updated_at": "2022-09-04T14:38:40.318666Z",
"structure_string": "Mn1 Fe2 N2\n1.0\n2.895591 -0.000042 0.000142\n-1.447501 2.507760 -0.000065\n0.000020 0.000024 6.237555\nMn Fe N\n1 2 2\ndirect\n0.000002 0.000001 0.499999 Mn\n0.666797 0.333370 0.166332 Fe\n0.333201 0.666648 0.833668 Fe\n0.666577 0.333309 0.705144 N\n0.333422 0.666706 0.294856 N\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.11039160900529785,
"volume": 45.29329760706761,
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"formula_full": "Mn1 Fe2 N2",
"formula_reduced": "Mn(FeN)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-114335",
"created_at": "2022-09-04T14:38:40.294081Z",
"updated_at": "2022-09-04T14:38:40.294106Z",
"structure_string": "Li1 Y2 P2\n1.0\n-2.438532 2.438532 5.675553\n2.438532 -2.438532 5.675553\n2.438532 2.438532 -5.675553\nLi Y P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Y\n0.750000 0.250000 0.500000 Y\n0.639828 0.639828 0.000000 P\n0.360171 0.360171 0.000000 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Y",
"P"
],
"chemical_system": "Li-P-Y",
"density": 3.0345447631924998,
"density_atomic": 0.037037776894725,
"volume": 134.99730327259763,
"volume_molar": 16.25945525055983,
"formula_full": "Li1 Y2 P2",
"formula_reduced": "Li(YP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.51585838,
"spacegroup": 139
},
{
"id": "jvasp-103535",
"created_at": "2022-09-04T14:38:40.142404Z",
"updated_at": "2022-09-04T14:38:40.142435Z",
"structure_string": "Ba2 Co1 N2\n1.0\n3.924702 0.000000 -1.196724\n-0.365095 3.907473 -1.197343\n-0.001637 -0.000663 7.028601\nBa Co N\n2 1 2\ndirect\n0.857993 0.857992 0.215986 Ba\n0.142007 0.142007 0.784015 Ba\n0.500000 0.500000 0.500000 Co\n0.365384 0.365383 0.230767 N\n0.634617 0.634617 0.769234 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Co",
"N"
],
"chemical_system": "Ba-Co-N",
"density": 5.571231906597837,
"density_atomic": 0.04639199053271713,
"volume": 107.77722496028358,
"volume_molar": 12.98099238866026,
"formula_full": "Ba2 Co1 N2",
"formula_reduced": "Ba2CoN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.678727868,
"spacegroup": 139
},
{
"id": "jvasp-113649",
"created_at": "2022-09-04T14:38:45.530436Z",
"updated_at": "2022-09-04T14:38:45.530463Z",
"structure_string": "Al1 H2 O2\n1.0\n2.911883 0.000000 -0.000000\n-1.455942 2.521765 0.000000\n-0.000000 -0.000000 5.721107\nAl H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666665 0.333333 0.357368 H\n0.333332 0.666666 0.642632 H\n0.333332 0.666666 0.835522 O\n0.666665 0.333333 0.164479 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"H",
"O"
],
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"density": 2.410978877755766,
"density_atomic": 0.1190176580573275,
"volume": 42.01057289828068,
"volume_molar": 5.0598716680337485,
"formula_full": "Al1 H2 O2",
"formula_reduced": "Al(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-112937",
"created_at": "2022-09-04T14:38:45.412728Z",
"updated_at": "2022-09-04T14:38:45.412744Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n10.069004 0.000000 0.000000\n-0.000000 6.830863 3.239340\n0.000000 0.036258 7.721458\nBa Ga As\n4 8 8\ndirect\n0.603880 0.585141 0.718713 Ba\n0.103880 0.414859 0.781287 Ba\n0.396120 0.414859 0.281287 Ba\n0.896120 0.585141 0.218713 Ba\n0.211094 0.946296 0.132866 Ga\n0.711094 0.053704 0.367135 Ga\n0.288906 0.946296 0.632866 Ga\n0.788906 0.053704 0.867135 Ga\n0.014702 0.063945 0.258396 Ga\n0.485298 0.063945 0.758396 Ga\n0.985297 0.936055 0.741604 Ga\n0.514702 0.936054 0.241604 Ga\n0.108237 0.215639 0.470232 As\n0.679561 0.266664 0.544942 As\n0.179561 0.733336 0.955059 As\n0.320438 0.733336 0.455058 As\n0.820438 0.266664 0.044942 As\n0.891762 0.784361 0.529768 As\n0.391763 0.215639 0.970232 As\n0.608237 0.784361 0.029768 As\n",
"nsites": 20,
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"elements": [
"Ba",
"Ga",
"As"
],
"chemical_system": "As-Ba-Ga",
"density": 5.347529690888102,
"density_atomic": 0.037743030536506,
"volume": 529.8991553064479,
"volume_molar": 15.95563650930265,
"formula_full": "Ba4 Ga8 As8",
"formula_reduced": "Ba(GaAs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.6063928240000002,
"spacegroup": 14
},
{
"id": "jvasp-112400",
"created_at": "2022-09-04T14:38:39.663345Z",
"updated_at": "2022-09-04T14:38:39.663362Z",
"structure_string": "Fe4 H8 O8\n1.0\n3.128321 0.000204 -0.526812\n1.543744 5.385102 -0.381308\n0.006766 0.124008 9.600389\nFe H O\n4 8 8\ndirect\n0.435188 0.491504 0.505152 Fe\n0.171296 0.258497 0.744851 Fe\n0.935333 -0.008673 0.005144 Fe\n0.671151 0.758674 0.244858 Fe\n0.238480 0.406896 0.027084 H\n0.479400 0.676589 0.778991 H\n0.979081 0.176871 0.278854 H\n0.738291 0.907065 0.527098 H\n0.868173 0.842928 0.722901 H\n0.127065 0.073407 0.471009 H\n0.367979 0.343105 0.222915 H\n0.627374 0.573131 0.971143 H\n0.533368 0.517830 0.728239 O\n0.317132 0.498574 0.276606 O\n0.073114 0.232167 0.521762 O\n0.817256 -0.001595 0.776588 O\n0.573255 0.732014 0.021771 O\n0.033224 0.017989 0.228228 O\n0.789226 0.751592 0.473413 O\n0.289351 0.251428 0.973395 O\n",
"nsites": 20,
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"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.689012183184555,
"density_atomic": 0.12361356417121441,
"volume": 161.79454199943982,
"volume_molar": 4.871747530601793,
"formula_full": "Fe4 H8 O8",
"formula_reduced": "Fe(HO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.6622064999999995,
"spacegroup": 12
},
{
"id": "jvasp-115241",
"created_at": "2022-09-04T14:38:45.463036Z",
"updated_at": "2022-09-04T14:38:45.463065Z",
"structure_string": "Rb2 Mn1 Se2\n1.0\n-1.894133 3.899563 5.133597\n1.894133 -3.899563 5.133597\n1.894133 3.899563 -5.133597\nRb Mn Se\n2 1 2\ndirect\n0.311115 0.811116 0.500000 Rb\n0.688885 0.188886 0.499999 Rb\n0.000000 0.000000 0.000000 Mn\n0.783126 0.500001 0.283125 Se\n0.216875 0.500000 0.716875 Se\n",
"nsites": 5,
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"elements": [
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"Mn",
"Se"
],
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"density": 4.201832165651857,
"density_atomic": 0.032965664087788185,
"volume": 151.67296453318536,
"volume_molar": 18.2679188381066,
"formula_full": "Rb2 Mn1 Se2",
"formula_reduced": "Rb2MnSe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-110507",
"created_at": "2022-09-04T14:38:39.466112Z",
"updated_at": "2022-09-04T14:38:39.466139Z",
"structure_string": "Pr4 Ge4 Ru2\n1.0\n5.370464 0.014499 2.817722\n3.588989 3.995153 2.817722\n-0.007876 -0.003525 10.730630\nPr Ge Ru\n4 4 2\ndirect\n0.004478 0.004478 0.326120 Pr\n0.995521 0.995522 0.673880 Pr\n0.815028 0.815029 0.107625 Pr\n0.184970 0.184972 0.892375 Pr\n0.657453 0.657454 0.430282 Ge\n0.342546 0.342547 0.569718 Ge\n0.504083 0.504083 0.128973 Ge\n0.495915 0.495918 0.871027 Ge\n0.722539 0.722541 0.623251 Ru\n0.277459 0.277460 0.376749 Ru\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ge-Pr-Ru",
"density": 7.633656791062762,
"density_atomic": 0.04351947744881806,
"volume": 229.7821707937715,
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"formula_full": "Pr4 Ge4 Ru2",
"formula_reduced": "Pr2Ge2Ru",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.87832442,
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},
{
"id": "jvasp-115306",
"created_at": "2022-09-04T14:38:45.727779Z",
"updated_at": "2022-09-04T14:38:45.727798Z",
"structure_string": "Sb2 S1 O2\n1.0\n-0.376818 2.942714 5.656081\n2.942711 -0.376795 5.656081\n2.565893 2.565919 0.000000\nSb S O\n2 1 2\ndirect\n0.679825 0.679822 0.320176 Sb\n0.420803 0.420802 0.079197 Sb\n0.062075 0.062074 0.437926 S\n0.326891 0.326888 0.673110 O\n0.010410 0.010410 -0.010410 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.3009174180609895,
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"volume": 96.35217376016188,
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"formula_full": "Sb2 S1 O2",
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"spacegroup": 44
},
{
"id": "jvasp-114159",
"created_at": "2022-09-04T14:38:39.578947Z",
"updated_at": "2022-09-04T14:38:39.578970Z",
"structure_string": "Li2 Ag1 O2\n1.0\n-1.573685 1.820707 4.907841\n1.573685 -1.820707 4.907841\n1.573685 1.820707 -4.907841\nLi Ag O\n2 1 2\ndirect\n0.213838 0.713839 0.500001 Li\n0.786162 0.286162 0.500000 Li\n0.500000 -0.000000 0.500000 Ag\n0.654254 0.654254 0.000000 O\n0.345746 0.345746 0.000000 O\n",
"nsites": 5,
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],
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"volume": 56.24816292575964,
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}
]
}