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{
"id": "jvasp-10224",
"created_at": "2022-09-04T14:38:16.464113Z",
"updated_at": "2022-09-04T14:38:16.464138Z",
"structure_string": "Zn2 P4 O12\n1.0\n4.868210 0.009051 1.182342\n1.466216 6.449459 0.618833\n0.015121 0.014340 6.642878\nZn P O\n2 4 12\ndirect\n0.750000 0.118041 0.881959 Zn\n0.250001 0.881959 0.118041 Zn\n0.763208 0.622123 0.802793 P\n0.736793 0.197206 0.377876 P\n0.236793 0.377877 0.197206 P\n0.263208 0.802794 0.622123 P\n0.840050 0.051668 0.199876 O\n0.659950 0.800123 0.948331 O\n0.454225 0.358890 0.346185 O\n0.313793 0.892262 0.405722 O\n0.954225 0.346185 0.358890 O\n0.340051 0.199877 0.051668 O\n0.159950 0.948332 0.800123 O\n0.813793 0.405723 0.892262 O\n0.686207 0.107738 0.594277 O\n0.186208 0.594277 0.107737 O\n0.545776 0.641110 0.653815 O\n0.045776 0.653815 0.641110 O\n",
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"updated_at": "2022-09-04T14:36:42.342755Z",
"structure_string": "Ba1 Fe2 N2\n1.0\n3.346586 0.000138 -0.000011\n-1.673388 2.898150 0.000036\n-0.000023 -0.000079 6.739398\nBa Fe N\n1 2 2\ndirect\n0.000001 -0.000008 0.500003 Ba\n0.666663 0.333322 0.105396 Fe\n0.333339 0.666659 0.894602 Fe\n0.666670 0.333325 0.826820 N\n0.333332 0.666655 0.173181 N\n",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
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{
"id": "jvasp-102236",
"created_at": "2022-09-04T14:36:41.452666Z",
"updated_at": "2022-09-04T14:36:41.452676Z",
"structure_string": "Na2 Fe2 N2\n1.0\n3.009076 0.000000 0.000000\n-1.504538 2.605930 0.000000\n0.000000 0.000000 9.706416\nNa Fe N\n2 2 2\ndirect\n0.666667 0.333332 0.761682 Na\n0.333333 0.666668 0.261682 Na\n-0.000001 -0.000003 0.517901 Fe\n0.000001 0.000003 0.017901 Fe\n0.333332 0.666665 0.565057 N\n0.666669 0.333335 0.065056 N\n",
"nsites": 6,
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"elements": [
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"density": 4.051037795327976,
"density_atomic": 0.07883089321561797,
"volume": 76.11229246875108,
"volume_molar": 7.639315646885116,
"formula_full": "Na2 Fe2 N2",
"formula_reduced": "NaFeN",
"formula_anonymous": "ABC",
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"spacegroup": 186
},
{
"id": "jvasp-102235",
"created_at": "2022-09-04T14:36:41.813051Z",
"updated_at": "2022-09-04T14:36:41.813060Z",
"structure_string": "Ca2 Cr2 N4\n1.0\n3.675740 -0.000000 -0.000000\n-0.000000 3.675740 -0.000000\n-0.000000 0.000000 7.335755\nCa Cr N\n2 2 4\ndirect\n0.750000 0.750000 0.160056 Ca\n0.250000 0.250000 0.839945 Ca\n0.750000 0.750000 0.593892 Cr\n0.250000 0.250000 0.406109 Cr\n0.750000 0.250000 0.500000 N\n0.250000 0.750000 0.500000 N\n0.750000 0.750000 0.835179 N\n0.250000 0.250000 0.164821 N\n",
"nsites": 8,
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"elements": [
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"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 4.0238567350276675,
"density_atomic": 0.08071525067899583,
"volume": 99.11385931037942,
"volume_molar": 7.460970150424267,
"formula_full": "Ca2 Cr2 N4",
"formula_reduced": "CaCrN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.4171435800000003,
"spacegroup": 129
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{
"id": "jvasp-102233",
"created_at": "2022-09-04T14:36:40.765446Z",
"updated_at": "2022-09-04T14:36:40.765475Z",
"structure_string": "Zn1 Cu2 Si1 Se4\n1.0\n5.105543 -0.011998 -4.490789\n-1.051789 4.996043 -4.490789\n0.009759 0.011998 6.799533\nZn Cu Si Se\n1 2 1 4\ndirect\n0.750000 0.250000 0.499999 Zn\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.499999 Cu\n0.500000 0.499999 -0.000001 Si\n0.141965 0.134012 0.517879 Se\n0.616132 0.624084 0.482119 Se\n0.865987 0.383867 0.007951 Se\n0.375915 0.858035 0.992046 Se\n",
"nsites": 8,
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"elements": [
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"Cu",
"Si",
"Se"
],
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"density": 5.122102145767087,
"density_atomic": 0.04600223161170026,
"volume": 173.90460679227726,
"volume_molar": 13.090975261444322,
"formula_full": "Zn1 Cu2 Si1 Se4",
"formula_reduced": "ZnCu2SiSe4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 82
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{
"id": "jvasp-102230",
"created_at": "2022-09-04T14:36:40.397270Z",
"updated_at": "2022-09-04T14:36:40.397298Z",
"structure_string": "Al1 Ni6 Pd1\n1.0\n3.611630 0.000000 0.000000\n0.000000 3.611630 -0.000000\n0.000000 0.000000 7.176370\nAl Ni Pd\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.242492 Ni\n0.500000 0.000000 0.757508 Ni\n0.000000 0.500000 0.242492 Ni\n0.000000 0.500000 0.757508 Ni\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 8,
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"elements": [
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"Ni",
"Pd"
],
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"density": 8.613554549765375,
"density_atomic": 0.08546310381758801,
"volume": 93.60764637187945,
"volume_molar": 7.046480283297017,
"formula_full": "Al1 Ni6 Pd1",
"formula_reduced": "AlNi6Pd",
"formula_anonymous": "ABC6",
"energy_above_hull": 1.3700816125,
"spacegroup": 123
},
{
"id": "jvasp-10223",
"created_at": "2022-09-04T14:37:35.529575Z",
"updated_at": "2022-09-04T14:37:35.529594Z",
"structure_string": "Pr2 Al2 O6\n1.0\n4.642591 -0.015607 2.662708\n1.572472 4.368257 2.662673\n0.015407 0.010833 5.352015\nPr Al O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.749999 0.749999 Pr\n0.000000 -0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.250000 O\n0.750001 0.249999 0.750000 O\n0.250000 0.750000 0.749999 O\n0.750000 0.249999 0.250000 O\n0.250000 0.750000 0.250000 O\n0.250001 0.249999 0.749999 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Al",
"O"
],
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"density": 6.614075934577125,
"density_atomic": 0.09224924287475658,
"volume": 108.40197370049566,
"volume_molar": 6.528119442862029,
"formula_full": "Pr2 Al2 O6",
"formula_reduced": "PrAlO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.5532966300000002,
"spacegroup": 221
},
{
"id": "jvasp-102227",
"created_at": "2022-09-04T14:36:59.287164Z",
"updated_at": "2022-09-04T14:36:59.287176Z",
"structure_string": "Ca1 Ho2 Te4\n1.0\n4.370223 0.000000 0.000000\n0.000000 7.114678 2.294269\n0.000000 0.026603 7.656011\nCa Ho Te\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 -0.000000 Ho\n0.500000 0.760576 0.246516 Te\n0.000000 0.252277 0.240549 Te\n0.500000 0.239424 0.753484 Te\n0.000000 0.747723 0.759451 Te\n",
"nsites": 7,
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"elements": [
"Ca",
"Ho",
"Te"
],
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"density": 6.1478656917635055,
"density_atomic": 0.029439033605884152,
"volume": 237.77954445491272,
"volume_molar": 20.456312665088028,
"formula_full": "Ca1 Ho2 Te4",
"formula_reduced": "Ca(HoTe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.7634660885714287,
"spacegroup": 10
},
{
"id": "jvasp-102226",
"created_at": "2022-09-04T14:36:58.281838Z",
"updated_at": "2022-09-04T14:36:58.281858Z",
"structure_string": "Ca1 B2 C6\n1.0\n5.027229 0.020972 3.814228\n3.059792 4.002019 1.292462\n-0.010478 0.021202 5.106690\nCa B C\n1 2 6\ndirect\n-0.002294 -0.002294 0.002294 Ca\n0.092337 0.575818 0.424182 B\n0.575819 0.092337 0.907662 B\n0.082483 0.082482 0.417517 C\n0.582482 0.582482 0.917518 C\n0.921643 0.921643 0.578357 C\n0.421643 0.421643 0.078357 C\n0.914483 0.411456 0.588544 C\n0.411456 0.914483 0.085517 C\n",
"nsites": 9,
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"elements": [
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"B",
"C"
],
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"density": 2.163158891735459,
"density_atomic": 0.08764798505953386,
"volume": 102.68347862060783,
"volume_molar": 6.8708262442194545,
"formula_full": "Ca1 B2 C6",
"formula_reduced": "Ca(BC3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 42
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{
"id": "jvasp-102225",
"created_at": "2022-09-04T14:38:39.911057Z",
"updated_at": "2022-09-04T14:38:39.911073Z",
"structure_string": "Ce3 Th3 Si4\n1.0\n7.766653 0.004074 0.000000\n-0.013984 7.766641 0.000000\n0.000000 0.000000 4.168427\nCe Th Si\n3 3 4\ndirect\n0.501915 0.996507 0.000000 Ce\n0.996508 0.501914 0.000000 Ce\n0.681505 0.681505 0.500000 Ce\n0.319197 0.319197 0.500000 Th\n0.180716 0.818494 0.500000 Th\n0.818494 0.180715 0.500000 Th\n0.113739 0.113739 0.000000 Si\n0.884333 0.884332 0.000000 Si\n0.614601 0.388993 0.000000 Si\n0.388993 0.614600 0.000000 Si\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.115065580625473,
"density_atomic": 0.039770427229541314,
"volume": 251.44311229757272,
"volume_molar": 15.142258153884699,
"formula_full": "Ce3 Th3 Si4",
"formula_reduced": "Ce3Th3Si4",
"formula_anonymous": "A3B3C4",
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"spacegroup": 38
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{
"id": "jvasp-102224",
"created_at": "2022-09-04T14:36:57.701945Z",
"updated_at": "2022-09-04T14:36:57.701966Z",
"structure_string": "Cd1 Pb3 Se4\n1.0\n4.280142 0.020231 13.573881\n2.106206 3.726114 13.573881\n0.034488 0.020231 14.232662\nCd Pb Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.253270 0.253269 0.253270 Pb\n0.500001 0.499999 0.500000 Pb\n0.746732 0.746729 0.746730 Pb\n0.123294 0.123294 0.123294 Se\n0.369403 0.369401 0.369402 Se\n0.630599 0.630597 0.630598 Se\n0.876708 0.876704 0.876706 Se\n",
"nsites": 8,
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],
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"volume": 224.0484092820164,
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"formula_full": "Cd1 Pb3 Se4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 166
},
{
"id": "jvasp-102223",
"created_at": "2022-09-04T14:36:38.501331Z",
"updated_at": "2022-09-04T14:36:38.501357Z",
"structure_string": "Cd1 Sn1 As2\n1.0\n3.880134 0.002892 5.897172\n1.768219 3.453816 5.897172\n0.004726 0.002892 7.059182\nCd Sn As\n1 1 2\ndirect\n0.500000 0.500000 0.499999 Cd\n0.000000 0.000000 0.000000 Sn\n0.250054 0.250054 0.250054 As\n0.749946 0.749946 0.749945 As\n",
"nsites": 4,
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"volume": 94.43370238811124,
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"formula_full": "Cd1 Sn1 As2",
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}
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}