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{
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"results": [
{
"id": "jvasp-99072",
"created_at": "2022-09-04T14:36:02.790428Z",
"updated_at": "2022-09-04T14:36:02.790449Z",
"structure_string": "Ba1 Mn4 O8\n1.0\n3.015071 0.000050 0.679637\n1.503784 6.843251 0.356964\n0.002117 -0.015593 7.016532\nBa Mn O\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Ba\n0.651087 0.184540 0.513337 Mn\n0.348913 0.815458 0.486662 Mn\n0.164326 0.486746 0.184523 Mn\n0.835679 0.513252 0.815473 Mn\n0.457395 0.375408 0.709887 O\n0.542603 0.624592 0.290111 O\n0.832986 0.709650 0.624356 O\n0.167014 0.290351 0.375644 O\n0.849936 0.955361 0.344755 O\n0.194755 0.655249 0.955191 O\n0.150061 0.044640 0.655242 O\n0.805243 0.344753 0.044809 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.564209766580042,
"density_atomic": 0.08980270361283363,
"volume": 144.761788643323,
"volume_molar": 6.705968214457388,
"formula_full": "Ba1 Mn4 O8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 87
},
{
"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,
"nelements": 3,
"elements": [
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],
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"density": 6.134172644469468,
"density_atomic": 0.07687578498305586,
"volume": 260.15994509074847,
"volume_molar": 7.833599047251791,
"formula_full": "Ba4 Mn4 O12",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.8972207422758625,
"spacegroup": 194
},
{
"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-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": [
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"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-121964",
"created_at": "2022-09-04T14:38:54.089980Z",
"updated_at": "2022-09-04T14:38:54.090006Z",
"structure_string": "Ba1 Mn2 P2 O9\n1.0\n5.088396 0.022610 0.472033\n2.675231 4.328443 0.472033\n-0.168567 -0.094472 8.515679\nBa Mn P O\n1 2 2 9\ndirect\n0.906743 0.093257 -0.000000 Ba\n0.256858 0.450763 0.616998 Mn\n0.549237 0.743141 0.383002 Mn\n0.226794 0.444327 0.254087 P\n0.555673 0.773206 0.745912 P\n0.581875 0.418125 0.500000 O\n0.039404 0.533009 0.417486 O\n0.466991 0.960595 0.582514 O\n0.359777 0.658427 0.215473 O\n0.341573 0.640223 0.784526 O\n0.999680 0.511523 0.128724 O\n0.488476 0.000322 0.871276 O\n0.897357 0.498434 0.741251 O\n0.501567 0.102643 0.258748 O\n",
"nsites": 14,
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"elements": [
"Ba",
"Mn",
"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
"density": 4.013329593707822,
"density_atomic": 0.07467003730311512,
"volume": 187.49153617224644,
"volume_molar": 8.065003015270714,
"formula_full": "Ba1 Mn2 P2 O9",
"formula_reduced": "BaMn2P2O9",
"formula_anonymous": "AB2C2D9",
"energy_above_hull": 2.9996716394827585,
"spacegroup": 5
},
{
"id": "jvasp-107092",
"created_at": "2022-09-04T14:36:57.883023Z",
"updated_at": "2022-09-04T14:36:57.883043Z",
"structure_string": "Ba1 Pr1 Mn2 O5\n1.0\n3.976010 -0.000000 0.000000\n0.000000 3.976010 0.000000\n-0.000000 -0.000000 7.669921\nBa Pr Mn O\n1 1 2 5\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.763145 Mn\n0.500000 0.500000 0.236855 Mn\n0.500000 0.000000 0.202569 O\n-0.000000 0.500000 0.797431 O\n0.500000 0.000000 0.797431 O\n-0.000000 0.500000 0.202569 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Pr",
"density": 6.410753716168203,
"density_atomic": 0.07422610688475183,
"volume": 121.25113895538092,
"volume_molar": 8.113238067773592,
"formula_full": "Ba1 Pr1 Mn2 O5",
"formula_reduced": "BaPrMn2O5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.6025653114176244,
"spacegroup": 123
},
{
"id": "jvasp-59590",
"created_at": "2022-09-04T14:38:33.495752Z",
"updated_at": "2022-09-04T14:38:33.495777Z",
"structure_string": "Ba1 Pr1 Mn2 O6\n1.0\n3.912399 -0.000000 -0.000000\n-0.000000 3.912399 -0.000000\n0.000000 0.000000 7.819459\nBa Pr Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.753020 Mn\n0.500000 0.500000 0.246980 Mn\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.771781 O\n0.500000 0.000000 0.771781 O\n0.000000 0.500000 0.228219 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.228219 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Pr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Pr",
"density": 6.716261545989741,
"density_atomic": 0.08354818403401942,
"volume": 119.69141059880089,
"volume_molar": 7.207985223889348,
"formula_full": "Ba1 Pr1 Mn2 O6",
"formula_reduced": "BaPrMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.6567411302758623,
"spacegroup": 123
},
{
"id": "jvasp-88004",
"created_at": "2022-09-04T14:35:56.166789Z",
"updated_at": "2022-09-04T14:35:56.166821Z",
"structure_string": "Ba2 Mn1 Re1 O6\n1.0\n5.009369 0.000000 2.892160\n1.669789 4.722877 2.892160\n-0.000000 -0.000000 5.784320\nBa Mn Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.750001 Ba\n0.000000 0.000000 0.000000 Mn\n0.500001 0.500000 0.500000 Re\n0.260338 0.739663 0.739660 O\n0.260338 0.739663 0.260337 O\n0.739663 0.260338 0.739661 O\n0.260339 0.260338 0.739662 O\n0.739663 0.260338 0.260337 O\n0.739662 0.739663 0.260338 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Mn",
"Re",
"O"
],
"chemical_system": "Ba-Mn-O-Re",
"density": 7.423579548488399,
"density_atomic": 0.07307318379839157,
"volume": 136.8491077053647,
"volume_molar": 8.24124589482107,
"formula_full": "Ba2 Mn1 Re1 O6",
"formula_reduced": "Ba2MnReO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.773985818137931,
"spacegroup": 225
},
{
"id": "jvasp-66070",
"created_at": "2022-09-04T14:36:03.673181Z",
"updated_at": "2022-09-04T14:36:03.673216Z",
"structure_string": "Ba4 Mn1 Os1\n1.0\n0.000000 4.689614 4.689614\n4.689614 0.000000 4.689614\n4.689614 4.689614 0.000000\nBa Mn Os\n4 1 1\ndirect\n0.123500 0.625499 0.625499 Ba\n0.625499 0.625499 0.625499 Ba\n0.625499 0.123500 0.625499 Ba\n0.625499 0.625499 0.123500 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Os\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.395707828581039,
"density_atomic": 0.02908773881296262,
"volume": 206.27247922503238,
"volume_molar": 20.703365080122012,
"formula_full": "Ba4 Mn1 Os1",
"formula_reduced": "Ba4MnOs",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.9976326868965515,
"spacegroup": 216
},
{
"id": "jvasp-17457",
"created_at": "2022-09-04T14:38:14.093431Z",
"updated_at": "2022-09-04T14:38:14.093458Z",
"structure_string": "Ba2 Mn3 Sb2 O2\n1.0\n4.059979 0.000000 -0.834982\n-0.171724 4.056346 -0.834982\n0.189065 0.197238 11.207326\nBa Mn Sb O\n2 3 2 2\ndirect\n0.585282 0.585282 0.170563 Ba\n0.414718 0.414719 0.829438 Ba\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750001 0.500000 Mn\n0.175874 0.175874 0.351749 Sb\n0.824126 0.824127 0.648252 Sb\n0.000001 0.500001 0.000000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"Sb",
"O"
],
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"density": 6.386326754026635,
"density_atomic": 0.0484112661427215,
"volume": 185.90713933130883,
"volume_molar": 12.439544014911933,
"formula_full": "Ba2 Mn3 Sb2 O2",
"formula_reduced": "Ba2Mn3(SbO)2",
"formula_anonymous": "A2B2C2D3",
"energy_above_hull": 2.539094762681992,
"spacegroup": 139
},
{
"id": "jvasp-11811",
"created_at": "2022-09-04T14:37:37.875556Z",
"updated_at": "2022-09-04T14:37:37.875585Z",
"structure_string": "Ba4 Mn4 Sb4 O2\n1.0\n2.363380 -4.093494 -0.000000\n2.363380 4.093494 0.000000\n0.000000 -0.000000 19.923642\nBa Mn Sb O\n4 4 4 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.149354 Mn\n0.666667 0.333333 0.350646 Mn\n0.333333 0.666667 0.850646 Mn\n0.333333 0.666667 0.649354 Mn\n0.666667 0.333333 0.614038 Sb\n0.666667 0.333333 0.885962 Sb\n0.333333 0.666667 0.385962 Sb\n0.333333 0.666667 0.114038 Sb\n0.666667 0.333333 0.250000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Mn-O-Sb",
"density": 5.548452782021036,
"density_atomic": 0.03631630011160152,
"volume": 385.50182581863817,
"volume_molar": 16.582473273691722,
"formula_full": "Ba4 Mn4 Sb4 O2",
"formula_reduced": "Ba2Mn2Sb2O",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.076113160394089,
"spacegroup": 194
},
{
"id": "jvasp-23239",
"created_at": "2022-09-04T14:37:43.168393Z",
"updated_at": "2022-09-04T14:37:43.168418Z",
"structure_string": "Ba5 Sm8 Mn4 O21\n1.0\n5.517835 -0.000000 1.615078\n2.758918 9.839567 0.807538\n-0.005164 -0.000000 10.250893\nBa Sm Mn O\n5 8 4 21\ndirect\n0.862910 0.675821 0.598361 Ba\n0.461272 0.401639 0.675821 Ba\n0.137092 0.324179 0.401639 Ba\n0.538732 0.598361 0.324179 Ba\n0.000000 0.000000 0.000000 Ba\n0.589912 0.055220 0.764959 Sm\n0.249575 0.914944 0.585911 Sm\n0.645131 0.764960 0.944780 Sm\n0.410091 0.944781 0.235041 Sm\n0.750427 0.085057 0.414089 Sm\n0.164517 0.585910 0.085057 Sm\n0.354870 0.235041 0.055220 Sm\n0.835485 0.414089 0.914943 Sm\n0.041521 0.199159 0.717800 Mn\n0.759322 0.282199 0.199159 Mn\n0.240680 0.717801 0.800842 Mn\n0.958481 0.800841 0.282199 Mn\n0.968992 0.396821 0.665200 O\n0.031010 0.603179 0.334800 O\n0.093137 0.875351 0.407524 O\n0.365813 0.665200 0.603179 O\n0.500662 0.592477 0.875351 O\n0.968489 0.407524 0.124650 O\n0.376014 0.124649 0.592477 O\n0.906864 0.124649 0.592476 O\n0.499339 0.407524 0.124649 O\n0.031513 0.592477 0.875350 O\n0.623990 0.875351 0.407523 O\n0.936486 0.861373 0.772859 O\n0.709345 0.227141 0.861373 O\n0.797859 0.772860 0.138627 O\n0.570717 0.138627 0.227141 O\n0.063517 0.138627 0.227141 O\n0.290658 0.772860 0.138627 O\n0.202144 0.227141 0.861373 O\n0.429285 0.861373 0.772859 O\n0.500001 0.000000 0.000000 O\n0.634190 0.334801 0.396821 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Sm",
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"O"
],
"chemical_system": "Ba-Mn-O-Sm",
"density": 7.294621268937678,
"density_atomic": 0.06826736917222391,
"volume": 556.6348968880602,
"volume_molar": 8.82140447628417,
"formula_full": "Ba5 Sm8 Mn4 O21",
"formula_reduced": "Ba5Sm8Mn4O21",
"formula_anonymous": "A4B5C8D21",
"energy_above_hull": 2.6043816661978223,
"spacegroup": 87
}
]
}