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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=3791",
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"results": [
{
"id": "jvasp-10903",
"created_at": "2022-09-04T14:37:12.045299Z",
"updated_at": "2022-09-04T14:37:12.045320Z",
"structure_string": "Ca1 Mn4 S8\n1.0\n6.915091 0.071254 0.050383\n3.519253 6.095524 0.000000\n3.519253 2.031841 5.746916\nCa Mn S\n1 4 8\ndirect\n0.500000 -0.000000 -0.000000 Ca\n-0.000000 0.499999 0.500000 Mn\n0.500000 0.499999 -0.000000 Mn\n0.500000 0.499999 0.500000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.251228 0.267195 0.267195 S\n0.251228 0.267195 0.714383 S\n0.251228 0.714382 0.267195 S\n0.723731 0.258755 0.258756 S\n0.276269 0.741243 0.741244 S\n0.748772 0.732804 0.285617 S\n0.748772 0.285617 0.732805 S\n0.748772 0.732804 0.732805 S\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.054149245544789934,
"volume": 240.0772138043356,
"volume_molar": 11.12137519075634,
"formula_full": "Ca1 Mn4 S8",
"formula_reduced": "Ca(MnS2)4",
"formula_anonymous": "AB4C8",
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},
{
"id": "jvasp-59903",
"created_at": "2022-09-04T14:37:17.753048Z",
"updated_at": "2022-09-04T14:37:17.753069Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n7.236290 -0.021433 -0.049386\n-3.544412 -6.431464 0.020542\n-3.562175 1.862870 -6.145669\nCa Mn S\n2 4 8\ndirect\n0.000019 0.000015 -0.000021 Ca\n0.500028 0.499977 0.500024 Ca\n-0.000055 0.499979 -0.000037 Mn\n0.500113 0.000021 0.000107 Mn\n0.499941 0.499955 -0.000019 Mn\n0.000099 0.500094 0.500022 Mn\n0.955185 0.698649 0.223021 S\n0.988553 0.270790 0.239794 S\n0.544664 0.276879 0.801334 S\n0.488527 0.739784 0.770773 S\n0.455219 0.723020 0.198652 S\n0.011485 0.729238 0.760203 S\n0.511495 0.260190 0.229257 S\n0.044684 0.301321 0.776889 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-S",
"density": 3.211933197109293,
"density_atomic": 0.04866719612214964,
"volume": 287.66810327148175,
"volume_molar": 12.374127214736285,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4036692718226598,
"spacegroup": 74
},
{
"id": "jvasp-11095",
"created_at": "2022-09-04T14:38:11.953392Z",
"updated_at": "2022-09-04T14:38:11.953412Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.515463 -0.000125 3.761933\n2.171710 6.142686 3.761922\n-0.000129 -0.000105 7.524090\nCa Mn S\n2 4 8\ndirect\n0.874986 0.874969 0.875011 Ca\n0.125023 0.125032 0.124975 Ca\n0.500004 0.500005 0.499994 Mn\n0.500001 0.499978 0.000022 Mn\n-0.000006 0.500005 0.499996 Mn\n0.499988 0.000004 0.500006 Mn\n0.731923 0.731911 0.731917 S\n0.268066 0.268086 0.695789 S\n0.268070 0.695785 0.268082 S\n0.695797 0.268076 0.268077 S\n0.731926 0.304219 0.731918 S\n0.304216 0.731920 0.731926 S\n0.268072 0.268078 0.268084 S\n0.731931 0.731930 0.304202 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 3.068251210133533,
"density_atomic": 0.0464901273569391,
"volume": 301.1392051587995,
"volume_molar": 12.953590584434348,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.4157292718226597,
"spacegroup": 227
},
{
"id": "jvasp-9290",
"created_at": "2022-09-04T14:37:28.779308Z",
"updated_at": "2022-09-04T14:37:28.779318Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n6.045832 -0.000000 -3.174139\n-1.666463 5.811626 -3.174139\n0.395010 0.524197 8.097248\nCa Mn S\n2 4 8\ndirect\n0.375000 0.625001 0.750001 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.775113 0.793136 0.550226 S\n0.742910 0.224888 0.949774 S\n0.206865 0.224888 0.949775 S\n0.224887 0.206865 0.449774 S\n0.224887 0.742911 0.449775 S\n0.257090 0.775113 0.050226 S\n0.775113 0.257090 0.550226 S\n0.793135 0.775113 0.050226 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 3.033143156404366,
"density_atomic": 0.04595817029823001,
"volume": 304.6248340426029,
"volume_molar": 13.103525925687105,
"formula_full": "Ca2 Mn4 S8",
"formula_reduced": "Ca(MnS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.411039271822659,
"spacegroup": 141
},
{
"id": "jvasp-102346",
"created_at": "2022-09-04T14:36:39.375486Z",
"updated_at": "2022-09-04T14:36:39.375516Z",
"structure_string": "Ca1 Mn1 S2\n1.0\n3.467762 -0.031012 5.044002\n1.543809 3.105316 5.044002\n-0.050555 -0.031012 6.120847\nCa Mn S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500001 0.499999 Mn\n0.231657 0.231657 0.231656 S\n0.768343 0.768345 0.768342 S\n",
"nsites": 4,
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"elements": [
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"Mn",
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],
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"density": 3.926364676668208,
"density_atomic": 0.059429992787213996,
"volume": 67.30608254188743,
"volume_molar": 10.133167576785619,
"formula_full": "Ca1 Mn1 S2",
"formula_reduced": "CaMnS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.6155519153448274,
"spacegroup": 166
},
{
"id": "jvasp-14404",
"created_at": "2022-09-04T14:38:10.049632Z",
"updated_at": "2022-09-04T14:38:10.049662Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.895398 -3.282927 -0.000000\n1.895398 3.282927 0.000000\n-0.000000 -0.000000 6.758522\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.616664 Mn\n0.666668 0.333333 0.383336 Mn\n0.666668 0.333333 0.719283 P\n0.333333 0.666668 0.280716 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"P"
],
"chemical_system": "Ca-Mn-P",
"density": 4.183502095197597,
"density_atomic": 0.0594465469615093,
"volume": 84.10917463780396,
"volume_molar": 10.13034577752555,
"formula_full": "Ca1 Mn2 P2",
"formula_reduced": "Ca(MnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.8367711805517235,
"spacegroup": 164
},
{
"id": "jvasp-15704",
"created_at": "2022-09-04T14:36:17.612058Z",
"updated_at": "2022-09-04T14:36:17.612075Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.895398 -3.282927 -0.000000\n1.895398 3.282927 0.000000\n-0.000000 -0.000000 6.758522\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.616664 Mn\n0.666668 0.333333 0.383336 Mn\n0.666668 0.333333 0.719283 P\n0.333333 0.666668 0.280716 P\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"P"
],
"chemical_system": "Ca-Mn-P",
"density": 4.183502095197597,
"density_atomic": 0.0594465469615093,
"volume": 84.10917463780396,
"volume_molar": 10.13034577752555,
"formula_full": "Ca1 Mn2 P2",
"formula_reduced": "Ca(MnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.8367711805517235,
"spacegroup": 164
},
{
"id": "jvasp-36644",
"created_at": "2022-09-04T14:37:17.448923Z",
"updated_at": "2022-09-04T14:37:17.448944Z",
"structure_string": "Ca1 Mn1 O3\n1.0\n3.758618 -0.000000 0.000000\n-0.000000 3.758618 -0.000000\n0.000000 -0.000000 3.758618\nCa Mn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.472432836578658,
"density_atomic": 0.09416411662639075,
"volume": 53.098783051703194,
"volume_molar": 6.39536691444118,
"formula_full": "Ca1 Mn1 O3",
"formula_reduced": "CaMnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.861191632275862,
"spacegroup": 221
},
{
"id": "jvasp-91864",
"created_at": "2022-09-04T14:36:19.005800Z",
"updated_at": "2022-09-04T14:36:19.005817Z",
"structure_string": "Ca2 Mn2 O4\n1.0\n-3.259403 -0.000875 0.000000\n0.000001 -0.000219 -4.705159\n0.002186 -6.460667 0.000479\nCa Mn O\n2 2 4\ndirect\n0.562425 0.500880 0.886282 Ca\n0.062442 0.000883 0.613726 Ca\n0.562444 0.504001 0.373522 Mn\n0.062402 0.004013 0.126463 Mn\n0.062451 0.494982 0.144568 O\n0.562484 0.000114 0.884615 O\n0.062391 0.500123 0.615407 O\n0.562410 0.995008 0.355436 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.2573936973651785,
"density_atomic": 0.08074213411866968,
"volume": 99.08085892604852,
"volume_molar": 7.458485988429583,
"formula_full": "Ca2 Mn2 O4",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5806936653448271,
"spacegroup": 59
},
{
"id": "jvasp-9451",
"created_at": "2022-09-04T14:37:28.668866Z",
"updated_at": "2022-09-04T14:37:28.668895Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.374689 -0.043237 0.100425\n0.913949 7.473223 0.178126\n0.828360 1.312990 8.639946\nCa Mn O\n4 4 8\ndirect\n0.754167 0.706535 0.974925 Ca\n0.245403 0.269750 0.039790 Ca\n0.711236 0.901663 0.329087 Ca\n0.278033 0.066748 0.700610 Ca\n0.705072 0.427251 0.719318 Mn\n0.081875 0.617387 0.666410 Mn\n0.818511 0.306287 0.362004 Mn\n0.323843 0.581798 0.286491 Mn\n0.664642 0.430522 0.160863 O\n0.777009 0.261993 0.577745 O\n0.188824 0.705098 0.454010 O\n0.323074 0.543604 0.857268 O\n0.804770 0.208586 0.876264 O\n0.840447 0.843399 0.716783 O\n0.181308 0.789489 0.133927 O\n0.172851 0.114263 0.305174 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 3.888832562167963,
"density_atomic": 0.07375231482442877,
"volume": 216.9423432754461,
"volume_molar": 8.165358300056099,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.5993036653448272,
"spacegroup": 1
},
{
"id": "jvasp-9204",
"created_at": "2022-09-04T14:37:28.286596Z",
"updated_at": "2022-09-04T14:37:28.286619Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.302474 0.107329 0.198661\n-0.186024 7.878588 -1.140086\n-0.421452 -1.661486 7.838051\nCa Mn O\n4 4 8\ndirect\n0.237068 0.785288 0.938214 Ca\n0.736997 0.185296 0.080594 Ca\n0.737103 0.919932 0.322493 Ca\n0.236967 0.050654 0.696317 Ca\n0.736863 0.421302 0.820356 Mn\n0.737014 0.667381 0.566615 Mn\n0.236840 0.303206 0.452192 Mn\n0.237017 0.549283 0.198448 Mn\n0.737163 0.434478 0.331910 O\n0.736848 0.185402 0.573957 O\n0.237238 0.785187 0.444854 O\n0.236994 0.536109 0.686897 O\n0.236902 0.312280 0.949096 O\n0.737029 0.916867 0.815722 O\n0.737176 0.658304 0.069713 O\n0.237055 0.053723 0.203088 O\n",
"nsites": 16,
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],
"chemical_system": "Ca-Mn-O",
"density": 4.247776383187741,
"density_atomic": 0.08055974025839395,
"volume": 198.6103722365574,
"volume_molar": 7.475372612528404,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-79151",
"created_at": "2022-09-04T14:38:01.044057Z",
"updated_at": "2022-09-04T14:38:01.044078Z",
"structure_string": "Ca1 Mn1 O2\n1.0\n-1.373899 2.703099 -0.925776\n-1.658202 -2.702165 -0.004339\n0.060750 -0.043424 5.209655\nCa Mn O\n1 1 2\ndirect\n0.000001 0.500002 0.500001 Ca\n0.000000 0.000002 0.000001 Mn\n0.529605 0.264802 0.794403 O\n0.470397 0.735201 0.205598 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.96582549809607,
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"formula_full": "Ca1 Mn1 O2",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
}
]
}