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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=density&page=1153",
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"results": [
{
"id": "jvasp-50452",
"created_at": "2022-09-04T14:37:16.136776Z",
"updated_at": "2022-09-04T14:37:16.136802Z",
"structure_string": "Rb8 Mg4 O8\n1.0\n5.533071 0.000000 0.000000\n-0.000000 6.289143 0.000000\n0.000000 0.000000 10.985222\nRb Mg O\n8 4 8\ndirect\n0.499850 0.637175 0.155026 Rb\n0.999849 0.362824 0.155026 Rb\n0.999849 0.862824 0.344974 Rb\n0.499850 0.137175 0.344974 Rb\n0.500150 0.862824 0.655026 Rb\n0.000150 0.137175 0.655026 Rb\n0.000150 0.637175 0.844974 Rb\n0.500150 0.362824 0.844974 Rb\n0.750000 0.499964 0.500000 Mg\n0.250000 0.500035 0.500000 Mg\n0.250000 0.000035 0.000000 Mg\n0.750000 0.999964 0.000000 Mg\n0.000030 0.829299 0.091178 O\n0.500030 0.170700 0.091178 O\n0.500030 0.670700 0.408822 O\n0.000030 0.329299 0.408822 O\n-0.000030 0.670700 0.591178 O\n0.499970 0.329299 0.591178 O\n0.499970 0.829299 0.908822 O\n-0.000030 0.170700 0.908822 O\n",
"nsites": 20,
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"elements": [
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"density": 3.948445719078847,
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"volume": 382.2667733254548,
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"formula_full": "Rb8 Mg4 O8",
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"spacegroup": 72
},
{
"id": "jvasp-117034",
"created_at": "2022-09-04T14:38:47.867978Z",
"updated_at": "2022-09-04T14:38:47.868003Z",
"structure_string": "Ca1 Co3 Si4 O12\n1.0\n5.082729 -0.031816 1.117593\n1.318214 6.479087 0.599072\n-0.049940 0.041874 6.638609\nCa Co Si O\n1 3 4 12\ndirect\n0.750002 0.700396 0.299605 Ca\n0.749998 0.092791 0.907207 Co\n0.250003 0.903204 0.096796 Co\n0.250001 0.242615 0.757388 Co\n0.741538 0.613653 0.795646 Si\n0.758458 0.204349 0.386347 Si\n0.266286 0.384404 0.201343 Si\n0.233712 0.798660 0.615595 Si\n0.006030 0.331444 0.380064 O\n0.493964 0.619940 0.668558 O\n0.329726 0.892672 0.387370 O\n0.170277 0.612628 0.107329 O\n0.632567 0.134373 0.621467 O\n0.852311 0.030041 0.215307 O\n0.143501 0.962079 0.799507 O\n0.356498 0.200493 0.037921 O\n0.521257 0.389635 0.311908 O\n0.647693 0.784685 0.969960 O\n0.867433 0.378534 0.865617 O\n0.978740 0.688097 0.610362 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Si",
"O"
],
"chemical_system": "Ca-Co-O-Si",
"density": 3.948524662550863,
"density_atomic": 0.0912433088881039,
"volume": 219.19415509719153,
"volume_molar": 6.600090278822794,
"formula_full": "Ca1 Co3 Si4 O12",
"formula_reduced": "CaCo3(SiO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.1004454759999995,
"spacegroup": 5
},
{
"id": "jvasp-85665",
"created_at": "2022-09-04T14:35:45.848452Z",
"updated_at": "2022-09-04T14:35:45.848488Z",
"structure_string": "Ba2 Mg1 H6\n1.0\n5.717813 0.000016 0.000046\n-2.858894 4.951832 0.000009\n0.000035 0.000029 4.529616\nBa Mg H\n2 1 6\ndirect\n0.666667 0.333333 0.267215 Ba\n0.333335 0.666668 0.732787 Ba\n0.000000 0.000000 0.000000 Mg\n0.829307 0.658612 0.773261 H\n0.829307 0.170695 0.773260 H\n0.341389 0.170694 0.773258 H\n0.170695 0.341389 0.226741 H\n0.170695 0.829306 0.226742 H\n0.658613 0.829306 0.226744 H\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"H"
],
"chemical_system": "Ba-H-Mg",
"density": 3.9491211225874094,
"density_atomic": 0.0701753475204877,
"volume": 128.25016644730474,
"volume_molar": 8.581561720434426,
"formula_full": "Ba2 Mg1 H6",
"formula_reduced": "Ba2MgH6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.7910056655555555,
"spacegroup": 164
},
{
"id": "jvasp-120494",
"created_at": "2022-09-04T14:38:52.403834Z",
"updated_at": "2022-09-04T14:38:52.403858Z",
"structure_string": "Ti2 Cr2 Cu2 S8\n1.0\n6.132203 -0.005760 -3.417736\n-2.030634 5.691327 -3.573539\n0.008518 0.005760 7.020310\nTi Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Cr\n0.000001 0.500000 0.500000 Cr\n0.624446 0.874446 0.750000 Cu\n0.375555 0.125555 0.250000 Cu\n0.233482 0.743309 0.490173 S\n0.753137 0.743309 0.009827 S\n0.754404 0.737343 0.482939 S\n0.754404 0.271464 0.017061 S\n0.766519 0.256691 0.509827 S\n0.246864 0.256691 0.990172 S\n0.245596 0.262657 0.517061 S\n0.245597 0.728536 0.982939 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 3.949483857252343,
"density_atomic": 0.057081958315634077,
"volume": 245.26138228452413,
"volume_molar": 10.549989765068391,
"formula_full": "Ti2 Cr2 Cu2 S8",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.427052311904763,
"spacegroup": 74
},
{
"id": "jvasp-48217",
"created_at": "2022-09-04T14:38:05.812691Z",
"updated_at": "2022-09-04T14:38:05.812707Z",
"structure_string": "Li3 Fe2 O6\n1.0\n4.889665 -0.004816 0.002812\n-2.431027 4.242491 0.000433\n-0.844005 -1.452056 4.632800\nLi Fe O\n3 2 6\ndirect\n0.999382 0.495198 0.000558 Li\n0.650689 0.844373 0.001068 Li\n0.348545 0.146506 0.001071 Li\n0.832238 0.663256 0.500896 Fe\n0.167428 0.328063 0.500897 Fe\n0.791370 0.287192 0.270817 O\n0.208276 0.704098 0.731013 O\n0.422647 0.548054 0.274288 O\n0.947451 0.072864 0.727505 O\n0.577041 0.443273 0.727501 O\n0.052230 0.918461 0.274278 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.949575805391718,
"density_atomic": 0.1144959095583671,
"volume": 96.07330115485462,
"volume_molar": 5.259699480294591,
"formula_full": "Li3 Fe2 O6",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 2.414482909090909,
"spacegroup": 12
},
{
"id": "jvasp-117810",
"created_at": "2022-09-04T14:38:53.799047Z",
"updated_at": "2022-09-04T14:38:53.799074Z",
"structure_string": "Rb1 In1 Br1\n1.0\n6.025895 0.000000 0.000000\n-3.012948 5.218578 -0.000000\n0.000000 -0.000000 3.746064\nRb In Br\n1 1 1\ndirect\n0.666668 0.333334 0.000000 Rb\n0.333334 0.666668 0.000000 In\n0.000000 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Rb",
"In",
"Br"
],
"chemical_system": "Br-In-Rb",
"density": 3.9495942946372584,
"density_atomic": 0.025466679510194247,
"volume": 117.80098771020022,
"volume_molar": 23.64713765526186,
"formula_full": "Rb1 In1 Br1",
"formula_reduced": "RbInBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0107333299999999,
"spacegroup": 187
},
{
"id": "jvasp-117993",
"created_at": "2022-09-04T14:38:52.425152Z",
"updated_at": "2022-09-04T14:38:52.425180Z",
"structure_string": "Ca2 Ti1 O3\n1.0\n0.000000 6.943894 2.308555\n2.308253 0.000000 2.308555\n2.308253 6.943894 0.000000\nCa Ti O\n2 1 3\ndirect\n0.897742 0.571896 0.428103 Ca\n0.571895 0.897742 0.102257 Ca\n0.234857 0.234858 0.765141 Ti\n0.392785 0.076873 0.923126 O\n0.076873 0.392785 0.607214 O\n0.734929 0.734929 0.265070 O\n",
"nsites": 6,
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"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.94963863153854,
"density_atomic": 0.08107641510844789,
"volume": 74.0042587227666,
"volume_molar": 7.427734381132637,
"formula_full": "Ca2 Ti1 O3",
"formula_reduced": "Ca2TiO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4004749455555556,
"spacegroup": 139
},
{
"id": "jvasp-57797",
"created_at": "2022-09-04T14:37:33.425679Z",
"updated_at": "2022-09-04T14:37:33.425691Z",
"structure_string": "Sr2 B8 O14\n1.0\n4.259757 0.000000 0.000000\n0.000000 4.449962 0.000000\n0.000000 0.000000 10.772780\nSr B O\n2 8 14\ndirect\n0.500593 0.288914 0.500000 Sr\n0.000593 0.711086 0.000000 Sr\n0.006390 0.321623 0.750974 B\n0.506390 0.678377 0.749026 B\n0.030320 0.826042 0.621511 B\n0.530320 0.173957 0.878489 B\n0.530320 0.173957 0.121511 B\n0.030320 0.826042 0.378489 B\n0.506390 0.678377 0.250974 B\n0.006390 0.321623 0.249026 B\n0.425142 0.273338 0.000000 O\n0.925142 0.726662 0.500000 O\n0.959102 0.143242 0.358840 O\n0.459101 0.856757 0.141160 O\n0.363392 0.367654 0.777498 O\n0.863392 0.632345 0.722502 O\n0.866930 0.225846 0.135650 O\n0.363392 0.367654 0.222502 O\n0.366930 0.774154 0.635650 O\n0.366930 0.774154 0.364350 O\n0.866930 0.225846 0.864350 O\n0.959102 0.143242 0.641160 O\n0.863392 0.632345 0.277498 O\n0.459101 0.856757 0.858840 O\n",
"nsites": 24,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 3.949715439705762,
"density_atomic": 0.11752826452829114,
"volume": 204.2061975161964,
"volume_molar": 5.123993606278739,
"formula_full": "Sr2 B8 O14",
"formula_reduced": "SrB4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 3.244640095277778,
"spacegroup": 31
},
{
"id": "jvasp-64108",
"created_at": "2022-09-04T14:36:00.334946Z",
"updated_at": "2022-09-04T14:36:00.334977Z",
"structure_string": "Ba4 Ca1 Fe1\n1.0\n-0.000000 5.137907 5.137907\n5.137907 0.000000 5.137907\n5.137907 5.137907 0.000000\nBa Ca Fe\n4 1 1\ndirect\n0.119830 0.626724 0.626724 Ba\n0.626724 0.626724 0.626724 Ba\n0.626724 0.119830 0.626724 Ba\n0.626724 0.626724 0.119830 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.9498045865699347,
"density_atomic": 0.0221188497171132,
"volume": 271.2618457440778,
"volume_molar": 27.226283631470725,
"formula_full": "Ba4 Ca1 Fe1",
"formula_reduced": "Ba4CaFe",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.5415249666666666,
"spacegroup": 216
},
{
"id": "jvasp-46714",
"created_at": "2022-09-04T14:38:34.670242Z",
"updated_at": "2022-09-04T14:38:34.670272Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.794883 -0.008704 0.018534\n1.859508 4.419678 0.011949\n0.079770 0.062071 6.116698\nLi Fe P O\n1 2 2 8\ndirect\n0.676887 0.170599 0.264174 Li\n0.005483 0.499237 0.002888 Fe\n0.007014 0.500800 0.524701 Fe\n0.652637 0.146400 0.771468 P\n0.349205 0.842967 0.237768 P\n0.763283 0.257040 0.973379 O\n0.297494 0.269909 0.774732 O\n0.776143 0.791259 0.774732 O\n0.755623 0.249391 0.556456 O\n0.245984 0.739753 0.449563 O\n0.236669 0.202214 0.239302 O\n0.708459 0.730416 0.239305 O\n0.243167 0.736928 0.035201 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.950185057370561,
"density_atomic": 0.10021962073245588,
"volume": 129.71511870619145,
"volume_molar": 6.008943873452261,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 8
},
{
"id": "jvasp-16852",
"created_at": "2022-09-04T14:38:32.423487Z",
"updated_at": "2022-09-04T14:38:32.423512Z",
"structure_string": "Al2 Cu1\n1.0\n4.120239 0.000000 0.000000\n0.000000 4.120239 -0.000000\n0.000000 0.000000 2.909718\nAl Cu\n2 1\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 3,
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"volume": 49.39644766764648,
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"formula_full": "Al2 Cu1",
"formula_reduced": "Al2Cu",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8539920166666666,
"spacegroup": 123
},
{
"id": "jvasp-13988",
"created_at": "2022-09-04T14:37:17.608967Z",
"updated_at": "2022-09-04T14:37:17.608994Z",
"structure_string": "Al2 Cu1\n1.0\n4.120229 0.000000 0.000000\n0.000000 4.120229 0.000000\n0.000000 0.000000 2.909730\nAl Cu\n2 1\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 3,
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"elements": [
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"density": 3.9502548265329613,
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"volume": 49.39641160870996,
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"formula_full": "Al2 Cu1",
"formula_reduced": "Al2Cu",
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"spacegroup": 123
}
]
}