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{
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"results": [
{
"id": "jvasp-59257",
"created_at": "2022-09-04T14:38:34.134938Z",
"updated_at": "2022-09-04T14:38:34.134952Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n2.843370 -4.924861 0.000000\n2.843370 4.924861 -0.000000\n-0.000000 -0.000000 9.289302\nBa Mn O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.887329 Mn\n0.666667 0.333333 0.612670 Mn\n0.333333 0.666667 0.387329 Mn\n0.333333 0.666667 0.112671 Mn\n0.500000 0.500000 0.500000 O\n0.625377 0.812689 0.250000 O\n0.812689 0.625377 0.750000 O\n0.374623 0.187311 0.750000 O\n0.000000 0.500000 0.500000 O\n0.187311 0.374623 0.250000 O\n0.812689 0.187311 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.187311 0.812689 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.07687578498305586,
"volume": 260.15994509074847,
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"formula_full": "Ba4 Mn4 O12",
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"spacegroup": 194
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{
"id": "jvasp-11684",
"created_at": "2022-09-04T14:38:09.784670Z",
"updated_at": "2022-09-04T14:38:09.784696Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n5.306586 -0.002821 5.668511\n2.237378 4.811860 5.668511\n-0.004426 -0.002821 7.764783\nBa Mn O\n3 3 9\ndirect\n0.781744 0.781744 0.781743 Ba\n0.218256 0.218256 0.218256 Ba\n0.000000 0.000000 0.000000 Ba\n0.619044 0.619044 0.619043 Mn\n0.380956 0.380956 0.380956 Mn\n0.500000 0.500000 0.499999 Mn\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500001 0.500000 -0.000001 O\n0.294040 0.294041 0.736606 O\n0.294041 0.736606 0.294040 O\n0.736606 0.294041 0.294040 O\n0.705959 0.263394 0.705959 O\n0.705960 0.705960 0.263393 O\n0.263394 0.705960 0.705959 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 6.0300511729873545,
"density_atomic": 0.07557089509525737,
"volume": 198.48911384591185,
"volume_molar": 7.968862552718307,
"formula_full": "Ba3 Mn3 O9",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.8953127422758624,
"spacegroup": 166
},
{
"id": "jvasp-7922",
"created_at": "2022-09-04T14:37:06.141064Z",
"updated_at": "2022-09-04T14:37:06.141083Z",
"structure_string": "Ba1 Mn2 P2\n1.0\n3.659108 -0.000000 -1.081229\n-0.319492 3.645134 -1.081229\n0.070715 0.077184 6.971531\nBa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.749999 0.500000 Mn\n0.750000 0.249999 0.500000 Mn\n0.653010 0.653009 0.306020 P\n0.346989 0.346989 0.693980 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"P"
],
"chemical_system": "Ba-Mn-P",
"density": 5.484779813543436,
"density_atomic": 0.05342075122998077,
"volume": 93.59658718527908,
"volume_molar": 11.273036453707256,
"formula_full": "Ba1 Mn2 P2",
"formula_reduced": "Ba(MnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.862054290551724,
"spacegroup": 139
},
{
"id": "jvasp-91266",
"created_at": "2022-09-04T14:36:06.965651Z",
"updated_at": "2022-09-04T14:36:06.965676Z",
"structure_string": "Ba2 Mn2 P4 O14\n1.0\n5.479572 0.008648 -0.078415\n-0.502172 7.070763 -1.535316\n-0.014652 -0.029784 7.626052\nBa Mn P O\n2 2 4 14\ndirect\n0.780884 0.228618 0.068659 Ba\n0.219116 0.771383 0.931341 Ba\n0.793540 0.381465 0.604525 Mn\n0.206460 0.618536 0.395475 Mn\n0.286655 0.175911 0.402220 P\n0.713346 0.824090 0.597780 P\n0.287424 0.268865 0.793744 P\n0.712577 0.731136 0.206256 P\n0.718174 0.849498 0.064166 O\n0.281827 0.150502 0.935834 O\n0.473206 0.606591 0.197981 O\n0.546355 0.268211 0.394834 O\n0.063743 0.389416 0.805237 O\n0.266413 0.123744 0.599168 O\n0.733587 0.876256 0.400831 O\n0.903405 0.671937 0.598829 O\n0.096595 0.328064 0.401171 O\n0.225868 -0.004712 0.266838 O\n0.774132 0.004713 0.733163 O\n0.453646 0.731790 0.605166 O\n0.936257 0.610585 0.194763 O\n0.526794 0.393409 0.802019 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
"density": 4.11934155430317,
"density_atomic": 0.07451490043859187,
"volume": 295.242963092064,
"volume_molar": 8.081794009726792,
"formula_full": "Ba2 Mn2 P4 O14",
"formula_reduced": "BaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.721837155579937,
"spacegroup": 2
},
{
"id": "jvasp-66498",
"created_at": "2022-09-04T14:36:00.822921Z",
"updated_at": "2022-09-04T14:36:00.822955Z",
"structure_string": "Ba1 Mn1 Pb1\n1.0\n0.000000 3.886339 3.886339\n3.886339 0.000000 3.886339\n3.886339 3.886339 0.000000\nBa Mn Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Pb"
],
"chemical_system": "Ba-Mn-Pb",
"density": 5.650356397463426,
"density_atomic": 0.025554607598857883,
"volume": 117.39565901743995,
"volume_molar": 23.565772773866225,
"formula_full": "Ba1 Mn1 Pb1",
"formula_reduced": "BaMnPb",
"formula_anonymous": "ABC",
"energy_above_hull": 1.5072513437931032,
"spacegroup": 216
},
{
"id": "jvasp-10239",
"created_at": "2022-09-04T14:38:13.111926Z",
"updated_at": "2022-09-04T14:38:13.111944Z",
"structure_string": "Ba4 Mn4 S8\n1.0\n4.151679 0.000000 0.000000\n0.000000 7.065082 0.000000\n0.000000 0.000000 14.010768\nBa Mn S\n4 4 8\ndirect\n0.250000 0.715323 0.627937 Ba\n0.750000 0.284677 0.372063 Ba\n0.250000 0.215323 0.872063 Ba\n0.750000 0.784677 0.127937 Ba\n0.750000 0.230170 0.634773 Mn\n0.750000 0.730170 0.865227 Mn\n0.250000 0.769830 0.365227 Mn\n0.250000 0.269830 0.134773 Mn\n0.250000 0.527833 0.244241 S\n0.750000 0.472167 0.755760 S\n0.250000 0.027833 0.255759 S\n0.750000 0.972167 0.744241 S\n0.250000 0.755223 0.953120 S\n0.750000 0.744777 0.453120 S\n0.250000 0.255223 0.546880 S\n0.750000 0.244777 0.046880 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"S"
],
"chemical_system": "Ba-Mn-S",
"density": 4.143962348481079,
"density_atomic": 0.038932928013982994,
"volume": 410.9631824827946,
"volume_molar": 15.46798832555597,
"formula_full": "Ba4 Mn4 S8",
"formula_reduced": "BaMnS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5864883028448271,
"spacegroup": 62
},
{
"id": "jvasp-66072",
"created_at": "2022-09-04T14:36:05.226945Z",
"updated_at": "2022-09-04T14:36:05.226965Z",
"structure_string": "Ba1 Mn1 Sb1\n1.0\n0.000000 3.874660 3.874660\n3.874660 0.000000 3.874660\n3.874660 3.874660 0.000000\nBa Mn Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Sb"
],
"chemical_system": "Ba-Mn-Sb",
"density": 4.482110820802567,
"density_atomic": 0.02578638491154744,
"volume": 116.34046456262139,
"volume_molar": 23.353955122663262,
"formula_full": "Ba1 Mn1 Sb1",
"formula_reduced": "BaMnSb",
"formula_anonymous": "ABC",
"energy_above_hull": 1.82226977045977,
"spacegroup": 216
},
{
"id": "jvasp-56747",
"created_at": "2022-09-04T14:36:55.681253Z",
"updated_at": "2022-09-04T14:36:55.681261Z",
"structure_string": "Ba1 Mn2 Sb2\n1.0\n4.317847 -0.000000 -1.263777\n-0.369891 4.301975 -1.263777\n-0.218771 -0.238388 7.260653\nBa Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.749999 0.499999 Mn\n0.750001 0.249999 0.499999 Mn\n0.636219 0.636218 0.272436 Sb\n0.363781 0.363780 0.727562 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Sb"
],
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"density": 6.160760987969338,
"density_atomic": 0.037802347828272485,
"volume": 132.2669169310295,
"volume_molar": 15.930599832997737,
"formula_full": "Ba1 Mn2 Sb2",
"formula_reduced": "Ba(MnSb)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.3861345305517245,
"spacegroup": 139
},
{
"id": "jvasp-69052",
"created_at": "2022-09-04T14:36:01.142887Z",
"updated_at": "2022-09-04T14:36:01.142915Z",
"structure_string": "Ba1 Mn1 Se4\n1.0\n-0.000000 4.259732 4.259732\n4.259732 0.000000 4.259732\n4.259732 4.259732 0.000000\nBa Mn Se\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Mn\n0.120980 0.626340 0.626340 Se\n0.626340 0.626340 0.626340 Se\n0.626340 0.120980 0.626340 Se\n0.626340 0.626340 0.120980 Se\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ba-Mn-Se",
"density": 5.457902580521919,
"density_atomic": 0.038812750940855706,
"volume": 154.5883724949829,
"volume_molar": 15.515882317068325,
"formula_full": "Ba1 Mn1 Se4",
"formula_reduced": "BaMnSe4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.7614461130076626,
"spacegroup": 216
},
{
"id": "jvasp-18267",
"created_at": "2022-09-04T14:38:04.838909Z",
"updated_at": "2022-09-04T14:38:04.838924Z",
"structure_string": "Ba1 Mn2 Sn2\n1.0\n4.387596 -0.000000 -1.630699\n-0.606067 4.345536 -1.630699\n0.046107 0.052984 6.842090\nBa Mn Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Mn\n0.750001 0.250000 0.500000 Mn\n0.634760 0.634760 0.269518 Sn\n0.365241 0.365240 0.730482 Sn\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
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"density": 6.133066568794416,
"density_atomic": 0.038106098267515355,
"volume": 131.21259397639236,
"volume_molar": 15.803614208211258,
"formula_full": "Ba1 Mn2 Sn2",
"formula_reduced": "Ba(MnSn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.911042770551724,
"spacegroup": 139
},
{
"id": "jvasp-11800",
"created_at": "2022-09-04T14:37:07.370685Z",
"updated_at": "2022-09-04T14:37:07.370716Z",
"structure_string": "Ba1 Mn1 V2 Ag2 O8\n1.0\n2.775925 -4.808043 -0.000000\n2.775925 4.808043 0.000000\n0.000000 -0.000000 7.326711\nBa Mn V Ag O\n1 1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mn\n0.333332 0.666666 0.251640 V\n0.666666 0.333332 0.748359 V\n0.666666 0.333332 0.312215 Ag\n0.333332 0.666666 0.687785 Ag\n0.333332 0.666666 0.019163 O\n0.666666 0.333332 0.980837 O\n0.079995 0.749359 0.323598 O\n0.669363 0.920003 0.323598 O\n0.250640 0.330635 0.323598 O\n0.920003 0.250640 0.676402 O\n0.749358 0.669363 0.676402 O\n0.330635 0.079995 0.676402 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"V",
"Ag",
"O"
],
"chemical_system": "Ag-Ba-Mn-O-V",
"density": 5.41592589279954,
"density_atomic": 0.07158349647105323,
"volume": 195.5758057398228,
"volume_molar": 8.41275022439735,
"formula_full": "Ba1 Mn1 V2 Ag2 O8",
"formula_reduced": "BaMnV2(AgO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.6271660093842364,
"spacegroup": 147
},
{
"id": "jvasp-65440",
"created_at": "2022-09-04T14:36:01.271954Z",
"updated_at": "2022-09-04T14:36:01.271982Z",
"structure_string": "Ba1 Mo2 Br1\n1.0\n3.317384 0.000000 0.000000\n0.000000 4.800529 0.000000\n0.000000 0.000000 6.383625\nBa Mo Br\n1 2 1\ndirect\n0.499999 0.500000 0.000000 Ba\n0.000000 0.000000 0.665877 Mo\n0.000000 0.000000 0.334123 Mo\n0.499999 0.500000 0.500000 Br\n",
"nsites": 4,
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"elements": [
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"Mo",
"Br"
],
"chemical_system": "Ba-Br-Mo",
"density": 6.682485792236779,
"density_atomic": 0.03934665172186236,
"volume": 101.66049269644618,
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"formula_full": "Ba1 Mo2 Br1",
"formula_reduced": "BaMo2Br",
"formula_anonymous": "ABC2",
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"spacegroup": 47
}
]
}