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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=4616",
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"results": [
{
"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",
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],
"chemical_system": "Mn-Ni-Zr",
"density": 8.09492379675532,
"density_atomic": 0.07139000463821799,
"volume": 84.04537904719444,
"volume_molar": 8.43555171416266,
"formula_full": "Zr2 Mn2 Ni2",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7350080471264366,
"spacegroup": 74
},
{
"id": "jvasp-119115",
"created_at": "2022-09-04T14:38:34.930457Z",
"updated_at": "2022-09-04T14:38:34.930483Z",
"structure_string": "Zr4 Mn4 Ni4\n1.0\n4.982618 0.006124 0.000000\n-2.621228 4.237415 0.000000\n0.000000 -0.000000 7.970523\nZr Mn Ni\n4 4 4\ndirect\n0.334638 0.665360 0.189846 Zr\n0.665056 0.334943 0.310583 Zr\n0.665056 0.334943 0.689416 Zr\n0.334638 0.665360 0.810154 Zr\n0.006544 0.993454 0.241172 Mn\n0.006544 0.993454 0.758828 Mn\n0.824347 0.668849 -0.000000 Mn\n0.331149 0.175651 -0.000000 Mn\n0.824033 0.175966 -0.000000 Ni\n0.168657 0.329704 0.500000 Ni\n0.670295 0.831341 0.500000 Ni\n0.167607 0.832391 0.500000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Ni"
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"density": 8.079437453228596,
"density_atomic": 0.07125342890706103,
"volume": 168.41294775655115,
"volume_molar": 8.451720643303977,
"formula_full": "Zr4 Mn4 Ni4",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.7290747137931035,
"spacegroup": 38
},
{
"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,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.241341036655505,
"density_atomic": 0.08128361577008632,
"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,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.236698468312054,
"density_atomic": 0.08121161802394151,
"volume": 123.13509130001522,
"volume_molar": 7.415368523041431,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.814690448275861,
"spacegroup": 161
},
{
"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-23377",
"created_at": "2022-09-04T14:37:35.882156Z",
"updated_at": "2022-09-04T14:37:35.882169Z",
"structure_string": "Zr4 Mn4 P4\n1.0\n3.808388 -0.000000 0.000000\n0.000000 6.279185 0.000000\n0.000000 0.000000 7.222657\nZr Mn P\n4 4 4\ndirect\n0.250000 0.516363 0.684311 Zr\n0.250000 0.016363 0.815690 Zr\n0.750000 0.983638 0.184310 Zr\n0.750000 0.483638 0.315690 Zr\n0.750000 0.348605 0.938242 Mn\n0.250000 0.151395 0.438242 Mn\n0.750000 0.848606 0.561759 Mn\n0.250000 0.651396 0.061758 Mn\n0.250000 0.285805 0.116359 P\n0.250000 0.785805 0.383642 P\n0.750000 0.714196 0.883642 P\n0.750000 0.214196 0.616359 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"P"
],
"chemical_system": "Mn-P-Zr",
"density": 6.811989837967162,
"density_atomic": 0.06947679698792537,
"volume": 172.71953400623124,
"volume_molar": 8.667844548226094,
"formula_full": "Zr4 Mn4 P4",
"formula_reduced": "ZrMnP",
"formula_anonymous": "ABC",
"energy_above_hull": 3.087795747126437,
"spacegroup": 62
},
{
"id": "jvasp-79688",
"created_at": "2022-09-04T14:37:14.243131Z",
"updated_at": "2022-09-04T14:37:14.243141Z",
"structure_string": "Zr1 Mn1 Rh2\n1.0\n-9.010835 0.000000 -5.202407\n-5.793759 0.019320 -0.369729\n-4.943972 2.422881 -1.841604\nZr Mn Rh\n1 1 2\ndirect\n0.500000 -0.000001 -0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.786412 -0.000001 -0.000000 Rh\n0.213589 -0.000000 -0.000000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Rh"
],
"chemical_system": "Mn-Rh-Zr",
"density": 9.022175042938795,
"density_atomic": 0.061746555721291355,
"volume": 64.7809412731458,
"volume_molar": 9.752998672804441,
"formula_full": "Zr1 Mn1 Rh2",
"formula_reduced": "ZrMnRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.612256935344828,
"spacegroup": 71
},
{
"id": "jvasp-111307",
"created_at": "2022-09-04T14:38:46.627968Z",
"updated_at": "2022-09-04T14:38:46.627991Z",
"structure_string": "Zr1 Mn1 Rh2\n1.0\n3.882782 -0.000000 2.241725\n1.294261 3.660722 2.241725\n-0.000000 -0.000000 4.483450\nZr Mn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500001 Mn\n0.250000 0.250000 0.250001 Rh\n0.750000 0.750000 0.750002 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Rh"
],
"chemical_system": "Mn-Rh-Zr",
"density": 9.171416472572039,
"density_atomic": 0.06276794404582697,
"volume": 63.72679654888161,
"volume_molar": 9.594293475031181,
"formula_full": "Zr1 Mn1 Rh2",
"formula_reduced": "ZrMnRh2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.439011935344828,
"spacegroup": 225
},
{
"id": "jvasp-23747",
"created_at": "2022-09-04T14:37:45.903647Z",
"updated_at": "2022-09-04T14:37:45.903664Z",
"structure_string": "Zr4 Mn4 Si4\n1.0\n4.084634 0.000000 0.000000\n0.000000 6.499664 0.000000\n0.000000 0.000000 6.921241\nZr Mn Si\n4 4 4\ndirect\n0.250000 0.486842 0.696260 Zr\n0.250000 -0.013158 0.803740 Zr\n0.749999 0.013158 0.196260 Zr\n0.749999 0.513157 0.303740 Zr\n0.749999 0.340560 0.938785 Mn\n0.250000 0.159440 0.438785 Mn\n0.749999 0.840559 0.561215 Mn\n0.250000 0.659440 0.061215 Mn\n0.250000 0.293891 0.105224 Si\n0.250000 0.793891 0.394776 Si\n0.749999 0.706108 0.894776 Si\n0.749999 0.206109 0.605224 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 6.298653686425236,
"density_atomic": 0.06530602042844383,
"volume": 183.7502870527606,
"volume_molar": 9.221417444351081,
"formula_full": "Zr4 Mn4 Si4",
"formula_reduced": "ZrMnSi",
"formula_anonymous": "ABC",
"energy_above_hull": 3.2607301137931035,
"spacegroup": 62
},
{
"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",
"nsites": 20,
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"elements": [
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"Mn",
"Tl",
"F"
],
"chemical_system": "F-Mn-Tl-Zr",
"density": 5.216963822441584,
"density_atomic": 0.06497429263036607,
"volume": 307.81404753074446,
"volume_molar": 9.268497610677368,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
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"spacegroup": 63
},
{
"id": "jvasp-123411",
"created_at": "2022-09-04T14:38:54.254466Z",
"updated_at": "2022-09-04T14:38:54.254494Z",
"structure_string": "Zr1 Mo1\n1.0\n1.639230 -2.839227 0.000000\n1.639230 2.839227 0.000000\n0.000000 -0.000000 4.180062\nZr Mo\n1 1\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Mo\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Mo-Zr",
"density": 7.987643742648293,
"density_atomic": 0.05140167444122216,
"volume": 38.90923830286893,
"volume_molar": 11.715845496213008,
"formula_full": "Zr1 Mo1",
"formula_reduced": "ZrMo",
"formula_anonymous": "AB",
"energy_above_hull": 3.6086452,
"spacegroup": 187
},
{
"id": "jvasp-106680",
"created_at": "2022-09-04T14:36:52.601257Z",
"updated_at": "2022-09-04T14:36:52.601277Z",
"structure_string": "Zr1 Mo1\n1.0\n2.982181 0.010148 0.000000\n-1.122461 2.762895 0.000000\n-0.000000 0.000000 4.489101\nZr Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
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"elements": [
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],
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"density": 8.390999175725506,
"density_atomic": 0.05399732659135911,
"volume": 37.03887074142757,
"volume_molar": 11.15266465981612,
"formula_full": "Zr1 Mo1",
"formula_reduced": "ZrMo",
"formula_anonymous": "AB",
"energy_above_hull": 3.4617102,
"spacegroup": 65
}
]
}