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{
"id": "jvasp-85423",
"created_at": "2022-09-04T14:36:18.711521Z",
"updated_at": "2022-09-04T14:36:18.711541Z",
"structure_string": "Zr2 In4 Br12\n1.0\n7.252583 -0.000200 0.000044\n-0.000210 7.253122 -0.000115\n0.000076 0.000032 10.991357\nZr In Br\n2 4 12\ndirect\n0.500162 0.499925 0.499998 Zr\n0.000077 0.000243 -0.000006 Zr\n0.499568 0.999098 0.249918 In\n0.499248 0.999258 0.749912 In\n0.999522 0.500161 0.750098 In\n0.000005 0.500142 0.250115 In\n0.694493 0.806134 0.500076 Br\n0.500146 0.499779 0.741425 Br\n0.805767 0.306342 0.000108 Br\n0.194471 0.694117 -0.000079 Br\n0.306266 0.194484 0.000056 Br\n-0.000004 0.000410 0.758554 Br\n0.806359 0.305759 0.499953 Br\n-0.000040 -0.000036 0.241432 Br\n0.693975 0.805774 -0.000107 Br\n0.305798 0.193850 0.499878 Br\n0.500114 0.500171 0.258573 Br\n0.194075 0.694384 0.500096 Br\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Br-In-Zr",
"density": 4.59678533864943,
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"volume": 578.1879067537036,
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"formula_full": "Zr2 In4 Br12",
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{
"id": "jvasp-91765",
"created_at": "2022-09-04T14:36:19.146546Z",
"updated_at": "2022-09-04T14:36:19.146556Z",
"structure_string": "Zr2 In6\n1.0\n4.352559 0.000000 -0.000000\n0.000000 4.352559 0.000000\n-2.176280 -2.176280 9.607399\nZr In\n2 6\ndirect\n0.881640 0.881640 0.763279 Zr\n0.118360 0.118360 0.236721 Zr\n0.500000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.623995 0.623995 0.247990 In\n0.376005 0.376005 0.752010 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "In-Zr",
"density": 7.949678445519714,
"density_atomic": 0.043953637881372916,
"volume": 182.00996289752652,
"volume_molar": 13.701120203641027,
"formula_full": "Zr2 In6",
"formula_reduced": "ZrIn3",
"formula_anonymous": "AB3",
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"spacegroup": 139
},
{
"id": "jvasp-81078",
"created_at": "2022-09-04T14:37:19.287017Z",
"updated_at": "2022-09-04T14:37:19.287036Z",
"structure_string": "Zr2 Ir1 Rh1\n1.0\n-8.792368 0.000000 -5.076276\n-5.851538 0.272835 -0.017390\n-5.009918 2.653297 -1.475120\nZr Ir Rh\n2 1 1\ndirect\n0.752099 -0.000001 -0.000000 Zr\n0.247902 -0.000000 0.000000 Zr\n0.500000 -0.000001 -0.000000 Ir\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ir",
"Rh"
],
"chemical_system": "Ir-Rh-Zr",
"density": 10.572552369684432,
"density_atomic": 0.05332774833011167,
"volume": 75.0078547333188,
"volume_molar": 11.29269648274195,
"formula_full": "Zr2 Ir1 Rh1",
"formula_reduced": "Zr2IrRh",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.050068275,
"spacegroup": 71
},
{
"id": "jvasp-36662",
"created_at": "2022-09-04T14:37:32.256942Z",
"updated_at": "2022-09-04T14:37:32.256952Z",
"structure_string": "Zr2 Ir2\n1.0\n0.000000 3.635256 -0.006582\n4.442463 0.000000 0.000000\n0.000000 -0.008165 -4.442536\nZr Ir\n2 2\ndirect\n0.499994 0.250000 0.249993 Zr\n0.500009 0.749999 0.750007 Zr\n-0.000167 0.749999 0.250001 Ir\n0.000168 0.250000 0.750000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 13.120504797496665,
"density_atomic": 0.05575306801774308,
"volume": 71.74493067766286,
"volume_molar": 10.8014517839332,
"formula_full": "Zr2 Ir2",
"formula_reduced": "ZrIr",
"formula_anonymous": "AB",
"energy_above_hull": 2.5410578000000004,
"spacegroup": 123
},
{
"id": "jvasp-18947",
"created_at": "2022-09-04T14:37:14.702155Z",
"updated_at": "2022-09-04T14:37:14.702176Z",
"structure_string": "Zr2 Ir4\n1.0\n4.553002 0.000000 2.628676\n1.517667 4.292611 2.628676\n-0.000000 0.000000 5.257353\nZr Ir\n2 4\ndirect\n0.125000 0.125000 0.125000 Zr\n0.875000 0.875000 0.875001 Zr\n0.000000 0.500000 0.500000 Ir\n0.500000 -0.000000 0.500000 Ir\n0.500000 0.500000 0.000001 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ir-Zr",
"density": 15.374017995581477,
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"volume": 102.75110794950635,
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"formula_full": "Zr2 Ir4",
"formula_reduced": "ZrIr2",
"formula_anonymous": "AB2",
"energy_above_hull": 3.776675566666666,
"spacegroup": 227
},
{
"id": "jvasp-71055",
"created_at": "2022-09-04T14:35:59.925332Z",
"updated_at": "2022-09-04T14:35:59.925356Z",
"structure_string": "Zr2 Mn1 Be1\n1.0\n3.150840 0.000000 0.000000\n0.000000 3.150840 -0.000000\n0.000000 0.000000 6.497393\nZr Mn Be\n2 1 1\ndirect\n0.000000 0.000000 0.958011 Zr\n0.500000 0.500000 0.309972 Zr\n0.500000 0.500000 0.674385 Mn\n0.000000 0.000000 0.557629 Be\n",
"nsites": 4,
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"elements": [
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"Mn",
"Be"
],
"chemical_system": "Be-Mn-Zr",
"density": 6.343001867995255,
"density_atomic": 0.0620109171535734,
"volume": 64.5047708308165,
"volume_molar": 9.711420240867977,
"formula_full": "Zr2 Mn1 Be1",
"formula_reduced": "Zr2MnBe",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.678300585344827,
"spacegroup": 99
},
{
"id": "jvasp-106683",
"created_at": "2022-09-04T14:36:48.076987Z",
"updated_at": "2022-09-04T14:36:48.077027Z",
"structure_string": "Zr2 Mn2 Ni2\n1.0\n4.226842 -0.074206 2.620808\n-2.793394 4.112903 -0.145975\n0.170120 -0.074206 4.970501\nZr Mn Ni\n2 2 2\ndirect\n0.499999 0.745835 0.754163 Zr\n-0.000001 0.004162 0.995837 Zr\n0.749999 0.374998 0.875000 Mn\n0.250000 0.374999 0.375000 Mn\n0.250000 0.874999 0.374999 Ni\n0.749999 0.374999 0.375000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Ni"
],
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"density": 8.09492379675532,
"density_atomic": 0.07139000463821799,
"volume": 84.04537904719444,
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"formula_full": "Zr2 Mn2 Ni2",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7350080471264366,
"spacegroup": 74
},
{
"id": "jvasp-100064",
"created_at": "2022-09-04T14:36:32.775343Z",
"updated_at": "2022-09-04T14:36:32.775370Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n4.696726 0.000073 -2.711590\n1.565656 4.834157 -2.711375\n-0.000057 -0.000268 5.423273\nZr Mn O\n2 2 6\ndirect\n0.796788 0.609581 0.203154 Zr\n0.296790 0.109577 0.703150 Zr\n0.515935 0.452160 0.484013 Mn\n0.015915 0.952169 0.984007 Mn\n0.188559 0.312968 0.417214 O\n0.915695 0.312947 0.811395 O\n0.415694 0.812955 0.917204 O\n0.582753 0.312944 0.084244 O\n0.082729 0.812964 0.311384 O\n0.688547 0.812936 0.584240 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.236906352255703,
"density_atomic": 0.08121484192379504,
"volume": 123.13020333627112,
"volume_molar": 7.415074162984462,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.8146984482758617,
"spacegroup": 161
},
{
"id": "jvasp-102844",
"created_at": "2022-09-04T14:36:56.026734Z",
"updated_at": "2022-09-04T14:36:56.026744Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n4.806304 0.000101 2.572317\n3.091471 4.490065 -0.000040\n0.028454 -0.019525 5.723271\nZr Mn O\n2 2 6\ndirect\n0.710279 0.144862 0.434580 Zr\n0.289718 0.855137 0.565425 Zr\n0.724316 0.637844 0.913534 Mn\n0.275685 0.362153 0.086465 Mn\n0.505383 0.446924 0.257969 O\n0.789725 0.763355 0.257969 O\n0.188959 0.047682 0.257960 O\n0.811042 0.952315 0.742040 O\n0.210274 0.236642 0.742031 O\n0.494616 0.553074 0.742031 O\n",
"nsites": 10,
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"elements": [
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"O"
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"volume": 123.02602320602182,
"volume_molar": 7.408800288896898,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.8155304482758616,
"spacegroup": 148
},
{
"id": "jvasp-44228",
"created_at": "2022-09-04T14:38:08.855719Z",
"updated_at": "2022-09-04T14:38:08.855743Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n5.423345 0.000042 0.000395\n2.711633 4.696771 0.000115\n2.711257 1.565696 4.834287\nZr Mn O\n2 2 6\ndirect\n0.203152 0.203213 0.390412 Zr\n0.703148 0.703220 0.890415 Zr\n0.983997 0.984083 0.047842 Mn\n0.484002 0.484051 0.547868 Mn\n0.417237 0.811434 0.687021 O\n0.811395 0.084292 0.687052 O\n0.917216 0.584310 0.187034 O\n0.084235 0.417253 0.687061 O\n0.311381 0.917288 0.187022 O\n0.584236 0.311460 0.187062 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mn-O-Zr",
"density": 5.236698468312054,
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"volume_molar": 7.415368523041431,
"formula_full": "Zr2 Mn2 O6",
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"spacegroup": 161
},
{
"id": "jvasp-56705",
"created_at": "2022-09-04T14:38:33.469768Z",
"updated_at": "2022-09-04T14:38:33.469790Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n0.000000 6.452957 -0.019694\n8.322917 0.000000 0.000000\n0.000000 -2.982258 -5.722211\nZr Mn Tl F\n2 2 2 14\ndirect\n0.309964 0.750000 0.190219 Zr\n0.690035 0.250000 0.809781 Zr\n0.691282 0.750000 0.808876 Mn\n0.308718 0.250000 0.191123 Mn\n-0.000000 0.500000 0.500000 Tl\n-0.000000 0.000000 0.500000 Tl\n0.335753 0.750000 0.531374 F\n0.503342 0.250000 0.996300 F\n0.699047 0.004914 0.800890 F\n0.338302 0.250000 0.556133 F\n0.496658 0.750000 0.003699 F\n0.300953 0.995086 0.199109 F\n0.664246 0.250000 0.468625 F\n0.968778 0.750000 0.164336 F\n0.661698 0.750000 0.443866 F\n0.031222 0.250000 0.835663 F\n0.699047 0.495086 0.800890 F\n0.056431 0.750000 0.838471 F\n0.300953 0.504915 0.199109 F\n0.943569 0.250000 0.161529 F\n",
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"elements": [
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"F"
],
"chemical_system": "F-Mn-Tl-Zr",
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"density_atomic": 0.06497429263036607,
"volume": 307.81404753074446,
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"formula_full": "Zr2 Mn2 Tl2 F14",
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{
"id": "jvasp-20585",
"created_at": "2022-09-04T14:37:31.174461Z",
"updated_at": "2022-09-04T14:37:31.174498Z",
"structure_string": "Zr2 Mn4\n1.0\n4.289781 0.000000 2.476706\n1.429927 4.044444 2.476706\n-0.000000 0.000000 4.953412\nZr Mn\n2 4\ndirect\n0.375000 0.375000 0.375000 Zr\n0.625001 0.624999 0.625001 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000001 0.500000 0.000000 Mn\n",
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"spacegroup": 227
}
]
}