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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-id&page=3537",
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"results": [
{
"id": "jvasp-119146",
"created_at": "2022-09-04T14:38:51.257469Z",
"updated_at": "2022-09-04T14:38:51.257493Z",
"structure_string": "Sr1 Ca3 Ru4 O12\n1.0\n7.745808 -0.000000 0.000000\n0.000000 5.417084 0.005988\n-0.000000 -0.001742 5.584058\nSr Ca Ru O\n1 3 4 12\ndirect\n0.500000 0.490796 0.546630 Sr\n0.500000 0.015520 0.054993 Ca\n-0.000000 0.513331 0.440360 Ca\n-0.000000 0.986010 0.945001 Ca\n0.247139 0.000552 0.500322 Ru\n0.752446 0.499273 0.999415 Ru\n0.752862 0.000552 0.500322 Ru\n0.247554 0.499273 0.999415 Ru\n0.500000 0.930506 0.471120 O\n0.500000 0.594629 0.991110 O\n0.285894 0.294866 0.290662 O\n0.704945 0.193702 0.801990 O\n0.798929 0.697581 0.701983 O\n0.714106 0.294866 0.290662 O\n0.201071 0.697581 0.701983 O\n0.801595 0.798851 0.204055 O\n-0.000000 0.404137 0.022123 O\n0.295055 0.193702 0.801990 O\n0.198405 0.798851 0.204055 O\n-0.000000 0.095415 0.531817 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.698903013798354,
"density_atomic": 0.08535866765923492,
"volume": 234.30543784777794,
"volume_molar": 7.055101637763751,
"formula_full": "Sr1 Ca3 Ru4 O12",
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"spacegroup": 6
},
{
"id": "jvasp-119145",
"created_at": "2022-09-04T14:38:51.643218Z",
"updated_at": "2022-09-04T14:38:51.643240Z",
"structure_string": "Sr1 Ca2 Fe3 O6\n1.0\n3.847547 -0.000000 0.000000\n0.000000 3.847547 0.000000\n-0.000000 -0.000000 9.859974\nSr Ca Fe O\n1 2 3 6\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.500000 0.338771 Ca\n0.500000 0.500000 0.661229 Ca\n0.000000 0.000000 0.814153 Fe\n0.000000 0.000000 0.185847 Fe\n0.000000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.181583 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.818417 O\n0.500000 0.000000 0.181583 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.818417 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 4.906732359606142,
"density_atomic": 0.08221245344199511,
"volume": 145.9632877696149,
"volume_molar": 7.325095539508395,
"formula_full": "Sr1 Ca2 Fe3 O6",
"formula_reduced": "SrCa2(FeO2)3",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.185236220833333,
"spacegroup": 123
},
{
"id": "jvasp-119144",
"created_at": "2022-09-04T14:38:35.495055Z",
"updated_at": "2022-09-04T14:38:35.495066Z",
"structure_string": "Sr2 Ca2 Ti4 O12\n1.0\n5.495092 0.000000 0.000000\n0.000000 5.522604 0.000000\n-0.000000 -0.000000 7.752269\nSr Ca Ti O\n2 2 4 12\ndirect\n0.252033 0.984309 0.500000 Sr\n0.747967 0.484310 0.500000 Sr\n0.244287 0.038409 -0.000000 Ca\n0.755713 0.538409 -0.000000 Ca\n0.253904 0.510445 0.755117 Ti\n0.746096 0.010446 0.244883 Ti\n0.253904 0.510445 0.244883 Ti\n0.746096 0.010446 0.755117 Ti\n0.679331 0.976887 -0.000000 O\n0.320669 0.476887 -0.000000 O\n0.968913 0.274443 0.789074 O\n0.031087 0.774443 0.210926 O\n0.528425 0.715742 0.272881 O\n0.968913 0.274443 0.210926 O\n0.528425 0.715742 0.727119 O\n0.471574 0.215742 0.272881 O\n0.202147 0.499128 0.500000 O\n0.031087 0.774443 0.789074 O\n0.471574 0.215742 0.727119 O\n0.797852 -0.000871 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.509256231804023,
"density_atomic": 0.08501240265491525,
"volume": 235.25979004716015,
"volume_molar": 7.083837854160227,
"formula_full": "Sr2 Ca2 Ti4 O12",
"formula_reduced": "SrCaTi2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.1881014396666667,
"spacegroup": 26
},
{
"id": "jvasp-119143",
"created_at": "2022-09-04T14:38:51.324887Z",
"updated_at": "2022-09-04T14:38:51.324914Z",
"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n6.753506 -0.037717 0.000000\n-4.527853 5.010968 0.000000\n-0.000000 -0.000000 5.448675\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643930 0.356070 -0.000000 Sr\n0.358560 0.641440 -0.000000 Sr\n0.855503 0.144497 0.500000 Sr\n0.137552 0.862448 0.500000 Nd\n0.498644 0.501356 0.500000 Mn\n0.998403 0.001596 -0.000000 Mn\n0.843120 0.156880 -0.000000 O\n0.331291 0.668710 0.500000 O\n0.658541 0.341459 0.500000 O\n0.160139 0.839862 -0.000000 O\n0.249565 0.242406 0.255572 O\n0.757595 0.750435 0.744429 O\n0.249565 0.242406 0.744429 O\n0.757595 0.750435 0.255572 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Mn-Nd-O-Sr",
"density": 5.837758974004189,
"density_atomic": 0.0763103364903339,
"volume": 183.46138470734374,
"volume_molar": 7.891644876658111,
"formula_full": "Sr3 Nd1 Mn2 O8",
"formula_reduced": "Sr3NdMn2O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.2428730651970445,
"spacegroup": 38
},
{
"id": "jvasp-119142",
"created_at": "2022-09-04T14:38:35.432877Z",
"updated_at": "2022-09-04T14:38:35.432902Z",
"structure_string": "Sr2 La2 Ga6 O14\n1.0\n8.089927 0.014992 0.000000\n-0.001758 8.089940 0.000000\n-0.000000 -0.000000 5.363498\nSr La Ga O\n2 2 6 14\ndirect\n0.161691 0.838309 0.491631 Sr\n0.838309 0.161691 0.491631 Sr\n0.663457 0.663457 0.506860 La\n0.336543 0.336543 0.506860 La\n0.500000 -0.000000 0.000665 Ga\n-0.000000 0.500000 0.000665 Ga\n0.356301 0.643699 0.032576 Ga\n0.855771 0.855770 0.966317 Ga\n0.643699 0.356301 0.032576 Ga\n0.144229 0.144229 0.966317 Ga\n0.165513 0.580606 0.206714 O\n0.659763 0.908518 0.791362 O\n0.834487 0.419394 0.206714 O\n0.340237 0.091481 0.791362 O\n0.091481 0.340237 0.791362 O\n0.580606 0.165513 0.206714 O\n0.851886 0.851886 0.304888 O\n0.419394 0.834486 0.206714 O\n0.148114 0.148114 0.304888 O\n0.631355 0.368645 0.693219 O\n0.000000 0.000000 0.815079 O\n0.368645 0.631355 0.693219 O\n0.908519 0.659763 0.791362 O\n0.500000 0.500000 0.200312 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ga",
"O"
],
"chemical_system": "Ga-La-O-Sr",
"density": 5.181743572618019,
"density_atomic": 0.06837117450484889,
"volume": 351.02512387435905,
"volume_molar": 8.808011276115945,
"formula_full": "Sr2 La2 Ga6 O14",
"formula_reduced": "SrLaGa3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.4952760654166664,
"spacegroup": 35
},
{
"id": "jvasp-119141",
"created_at": "2022-09-04T14:38:35.423975Z",
"updated_at": "2022-09-04T14:38:35.423993Z",
"structure_string": "Ta6 Mn1 C3 S6\n1.0\n5.683932 -0.001457 0.610632\n-2.939294 4.864940 0.610632\n0.042936 0.076082 8.528844\nTa Mn C S\n6 1 3 6\ndirect\n0.119438 0.119437 0.638487 Ta\n0.454485 0.786258 0.639994 Ta\n0.786259 0.454484 0.639994 Ta\n0.213742 0.545515 0.360006 Ta\n0.545515 0.213741 0.360006 Ta\n0.880563 0.880562 0.361512 Ta\n0.000000 0.000000 0.000000 Mn\n0.168609 0.831392 0.500000 C\n0.500000 0.500000 0.500000 C\n0.831392 0.168607 0.500000 C\n0.279471 0.279471 0.158921 S\n0.614315 0.946388 0.160679 S\n0.946389 0.614314 0.160679 S\n0.053612 0.385685 0.839321 S\n0.385686 0.053611 0.839321 S\n0.720530 0.720528 0.841079 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"C",
"S"
],
"chemical_system": "C-Mn-S-Ta",
"density": 9.662560990777889,
"density_atomic": 0.06800559436708598,
"volume": 235.2747615679077,
"volume_molar": 8.855360821483615,
"formula_full": "Ta6 Mn1 C3 S6",
"formula_reduced": "Ta6Mn(CS2)3",
"formula_anonymous": "AB3C6D6",
"energy_above_hull": 5.713150152586207,
"spacegroup": 12
},
{
"id": "jvasp-119140",
"created_at": "2022-09-04T14:38:44.515288Z",
"updated_at": "2022-09-04T14:38:44.515320Z",
"structure_string": "Ta3 In2 S6\n1.0\n5.512353 0.015841 6.850817\n2.425065 4.950287 6.850817\n0.025319 0.015841 8.793127\nTa In S\n3 2 6\ndirect\n0.333127 0.333127 0.333128 Ta\n0.666872 0.666873 0.666874 Ta\n0.000000 0.000000 0.000000 Ta\n0.156954 0.156954 0.156955 In\n0.843045 0.843046 0.843047 In\n0.398639 0.728300 0.065700 S\n0.065699 0.398640 0.728300 S\n0.728299 0.065699 0.398641 S\n0.271700 0.601360 0.934302 S\n0.934300 0.271700 0.601361 S\n0.601359 0.934301 0.271702 S\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ta",
"In",
"S"
],
"chemical_system": "In-S-Ta",
"density": 6.720209953094228,
"density_atomic": 0.046137896220985075,
"volume": 238.41572548764864,
"volume_molar": 13.052482348037634,
"formula_full": "Ta3 In2 S6",
"formula_reduced": "Ta3(InS3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 3.265198867272727,
"spacegroup": 155
},
{
"id": "jvasp-119139",
"created_at": "2022-09-04T14:38:51.247017Z",
"updated_at": "2022-09-04T14:38:51.247046Z",
"structure_string": "Ta3 Al1 Cr8\n1.0\n4.849407 0.000000 0.000000\n-2.424705 4.199709 0.000000\n-0.000000 -0.000000 7.958034\nTa Al Cr\n3 1 8\ndirect\n0.000000 0.000000 0.441726 Ta\n0.000000 0.000000 0.060806 Ta\n0.333334 0.666667 0.936061 Ta\n0.333334 0.666667 0.564145 Al\n0.666667 0.333333 0.498671 Cr\n0.666667 0.333333 0.999560 Cr\n0.835999 0.671997 0.747974 Cr\n0.835999 0.164002 0.747974 Cr\n0.328003 0.164002 0.747974 Cr\n0.495885 0.991769 0.251702 Cr\n0.495885 0.504116 0.251702 Cr\n0.008231 0.504116 0.251702 Cr\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Ta",
"density": 10.100006058026066,
"density_atomic": 0.07404020657421985,
"volume": 162.07410210249594,
"volume_molar": 8.13360880343202,
"formula_full": "Ta3 Al1 Cr8",
"formula_reduced": "Ta3AlCr8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 6.106972466666666,
"spacegroup": 156
},
{
"id": "jvasp-119138",
"created_at": "2022-09-04T14:38:53.073856Z",
"updated_at": "2022-09-04T14:38:53.073882Z",
"structure_string": "Tb2 Ti2 Fe22 H1\n1.0\n4.692073 -0.000000 -0.000000\n-2.346036 5.929125 -0.007380\n-0.000000 -0.001591 11.856947\nTb Ti Fe H\n2 2 22 1\ndirect\n0.002868 0.005736 0.002763 Tb\n0.502652 0.005306 0.502779 Tb\n0.312908 0.625818 0.313914 Ti\n0.814405 0.628813 0.813427 Ti\n0.175925 0.351852 0.176155 Fe\n0.322756 0.645513 0.679275 Fe\n0.821079 0.642160 0.178888 Fe\n0.179874 0.359750 0.822079 Fe\n0.678230 0.356462 0.321717 Fe\n0.500236 0.501178 0.001180 Fe\n-0.000210 0.500763 0.501432 Fe\n0.000941 0.501178 0.001180 Fe\n0.500973 0.500763 0.501432 Fe\n0.252082 0.003789 0.749564 Fe\n0.751707 0.003789 0.749564 Fe\n0.676720 0.353441 0.676576 Fe\n0.250015 0.001423 0.251407 Fe\n0.116967 0.233934 0.616179 Fe\n0.614560 0.229121 0.115324 Fe\n0.387126 0.774254 0.886222 Fe\n0.885301 0.770603 0.386174 Fe\n0.610278 0.220557 0.888786 Fe\n0.108701 0.217404 0.391178 Fe\n0.890840 0.781683 0.608738 Fe\n0.389109 0.778219 0.110290 Fe\n0.751407 0.001423 0.251407 Fe\n0.502539 0.005078 0.002367 H\n",
"nsites": 27,
"nelements": 4,
"elements": [
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"Fe",
"H"
],
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"density": 8.271928325665284,
"density_atomic": 0.081853186586554,
"volume": 329.8588744794853,
"volume_molar": 7.357246566854194,
"formula_full": "Tb2 Ti2 Fe22 H1",
"formula_reduced": "Tb2Ti2Fe22H",
"formula_anonymous": "AB2C2D22",
"energy_above_hull": 4.203098683950617,
"spacegroup": 8
},
{
"id": "jvasp-119137",
"created_at": "2022-09-04T14:38:50.250468Z",
"updated_at": "2022-09-04T14:38:50.250492Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Y",
"density": 4.934504214511621,
"density_atomic": 0.07164999938223841,
"volume": 334.9616218691755,
"volume_molar": 8.40494181705862,
"formula_full": "Sr2 Y2 Ga6 O14",
"formula_reduced": "SrYGa3O7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.601115269583333,
"spacegroup": 35
},
{
"id": "jvasp-119136",
"created_at": "2022-09-04T14:38:35.359496Z",
"updated_at": "2022-09-04T14:38:35.359528Z",
"structure_string": "Ti2 Al2 Cr1 Cu1 S8\n1.0\n6.061794 0.000416 3.492797\n-4.058256 5.920420 0.000000\n-0.000000 0.000000 6.985593\nTi Al Cr Cu S\n2 2 1 1 8\ndirect\n0.024464 0.006740 0.464397 Ti\n0.024464 0.006740 0.011138 Ti\n0.237243 0.608703 0.631378 Al\n0.494979 0.497241 0.002511 Al\n0.474701 0.002863 0.012650 Cr\n0.749703 0.376445 0.375149 Cu\n0.006648 0.754093 0.246676 S\n0.013373 0.249507 0.243314 S\n0.498071 0.252516 0.768812 S\n0.498071 0.252516 0.233116 S\n0.973972 0.221735 0.763014 S\n0.987270 0.756085 0.756365 S\n0.508518 0.757410 0.229417 S\n0.508518 0.757410 0.762065 S\n",
"nsites": 14,
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"elements": [
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"Cr",
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"S"
],
"chemical_system": "Al-Cr-Cu-S-Ti",
"density": 3.455745851706123,
"density_atomic": 0.05584067212020487,
"volume": 250.71331465823047,
"volume_molar": 10.784506223414537,
"formula_full": "Ti2 Al2 Cr1 Cu1 S8",
"formula_reduced": "Ti2Al2CrCuS8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.613890008333333,
"spacegroup": 8
},
{
"id": "jvasp-119135",
"created_at": "2022-09-04T14:38:35.349421Z",
"updated_at": "2022-09-04T14:38:35.349447Z",
"structure_string": "Ti16 Cu8 O4\n1.0\n7.005890 -0.000000 4.044853\n2.335297 6.605217 4.044853\n-0.000000 -0.000000 8.089705\nTi Cu O\n16 8 4\ndirect\n0.070312 0.070312 0.429688 Ti\n0.833565 0.833566 0.833565 Ti\n0.499304 0.833566 0.833565 Ti\n0.833565 0.833566 0.499303 Ti\n0.816050 0.183950 0.183950 Ti\n0.183951 0.816050 0.183950 Ti\n0.816050 0.816050 0.183950 Ti\n0.183951 0.816050 0.816049 Ti\n0.833565 0.499304 0.833565 Ti\n0.183950 0.183950 0.816050 Ti\n0.429688 0.070312 0.070312 Ti\n0.070312 0.429689 0.070311 Ti\n0.429688 0.429689 0.070311 Ti\n0.070312 0.429689 0.429688 Ti\n0.429688 0.070312 0.429688 Ti\n0.816050 0.183950 0.816050 Ti\n0.413584 0.413584 0.413584 Cu\n0.759249 0.413584 0.413584 Cu\n0.413584 0.759249 0.413584 Cu\n0.413584 0.413584 0.759249 Cu\n0.139080 0.620307 0.620306 Cu\n0.620307 0.139080 0.620307 Cu\n0.620307 0.620307 0.139080 Cu\n0.620307 0.620307 0.620306 Cu\n0.626402 0.124533 0.124533 O\n0.124533 0.124533 0.626403 O\n0.124533 0.626403 0.124532 O\n0.124533 0.124533 0.124533 O\n",
"nsites": 28,
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"elements": [
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"Cu",
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],
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"density": 5.936073044766705,
"density_atomic": 0.07479540917010974,
"volume": 374.3545267105719,
"volume_molar": 8.051484478550872,
"formula_full": "Ti16 Cu8 O4",
"formula_reduced": "Ti4Cu2O",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.632476819047619,
"spacegroup": 216
}
]
}