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{
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"results": [
{
"id": "jvasp-9960",
"created_at": "2022-09-04T14:37:18.597217Z",
"updated_at": "2022-09-04T14:37:18.597236Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n3.077340 0.000000 0.000000\n-1.538670 4.933619 0.000000\n0.000000 -0.000000 9.797948\nCa Mn O\n2 4 8\ndirect\n0.391406 0.782812 0.750000 Ca\n0.608594 0.217188 0.250000 Ca\n0.865338 0.730677 0.068276 Mn\n0.134662 0.269323 0.931724 Mn\n0.865338 0.730677 0.431724 Mn\n0.134662 0.269323 0.568277 Mn\n0.228054 0.456108 0.393658 O\n0.771946 0.543892 0.606343 O\n0.771946 0.543892 0.893658 O\n0.228054 0.456108 0.106342 O\n0.936225 0.872449 0.250000 O\n0.063775 0.127551 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.776596920813748,
"density_atomic": 0.09411347633946969,
"volume": 148.75659198372023,
"volume_molar": 6.3988081135989345,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.560985557536945,
"spacegroup": 63
},
{
"id": "jvasp-112742",
"created_at": "2022-09-04T14:38:43.787109Z",
"updated_at": "2022-09-04T14:38:43.787138Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n5.155022 0.009772 0.000000\n-4.244317 2.925769 0.000000\n-0.000000 -0.000000 9.784211\nCa Mn O\n2 4 8\ndirect\n0.608773 0.391226 0.750000 Ca\n0.391226 0.608773 0.250000 Ca\n0.134454 0.865546 0.068112 Mn\n0.865545 0.134454 0.931888 Mn\n0.134454 0.865546 0.431888 Mn\n0.865545 0.134454 0.568112 Mn\n0.771916 0.228083 0.393614 O\n0.228083 0.771916 0.606386 O\n0.228083 0.771916 0.893614 O\n0.771916 0.228083 0.106386 O\n0.063638 0.936361 0.250000 O\n0.936360 0.063638 0.750000 O\n0.499999 0.500000 -0.000000 O\n0.499999 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.801819265402005,
"density_atomic": 0.09461043318342889,
"volume": 147.97522354492415,
"volume_molar": 6.365197322714282,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.559449843251231,
"spacegroup": 63
},
{
"id": "jvasp-10069",
"created_at": "2022-09-04T14:38:12.976862Z",
"updated_at": "2022-09-04T14:38:12.976871Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.224967 -0.020381 -0.091498\n3.094833 5.401169 -0.091498\n3.031892 1.750464 4.951059\nCa Mn O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.987800 0.987800 0.012199 Mn\n0.262200 0.262200 0.237800 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.408596 0.408596 0.331734 O\n0.414604 0.848446 0.368475 O\n0.408596 0.408595 0.851075 O\n0.848446 0.414604 0.368475 O\n0.401554 0.835396 0.881524 O\n0.835397 0.401554 0.881524 O\n0.841404 0.841404 0.398924 O\n0.841404 0.841404 0.918265 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.209854423005591,
"density_atomic": 0.08294692669287461,
"volume": 168.7826247238482,
"volume_molar": 7.260233742351929,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.581729843251231,
"spacegroup": 74
},
{
"id": "jvasp-10652",
"created_at": "2022-09-04T14:37:06.522590Z",
"updated_at": "2022-09-04T14:37:06.522615Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.322379 -0.108415 -0.076662\n3.067300 5.312718 -0.000000\n3.067300 1.770906 5.008878\nCa Mn O\n2 4 8\ndirect\n0.973725 0.008757 0.008758 Ca\n0.128955 0.623682 0.623681 Ca\n0.270571 0.243143 0.243143 Mn\n0.623269 0.120575 0.628079 Mn\n0.623269 0.628078 0.120576 Mn\n0.623269 0.628078 0.628079 Mn\n0.433157 0.366857 0.366858 O\n0.433157 0.366858 0.833128 O\n0.433157 0.833127 0.366858 O\n0.876391 0.374536 0.374537 O\n0.400022 0.866659 0.866659 O\n0.810355 0.439912 0.874867 O\n0.810355 0.874866 0.439913 O\n0.810355 0.874866 0.874867 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.161548815818722,
"density_atomic": 0.08199515942123498,
"volume": 170.74178645202198,
"volume_molar": 7.344507654485267,
"formula_full": "Ca2 Mn4 O8",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.574029843251231,
"spacegroup": 160
},
{
"id": "jvasp-11347",
"created_at": "2022-09-04T14:37:19.638726Z",
"updated_at": "2022-09-04T14:37:19.638750Z",
"structure_string": "Ca2 Mn4 S10\n1.0\n0.000000 6.703719 -0.001073\n4.066428 0.000000 0.000000\n0.000000 -0.001897 -13.467080\nCa Mn S\n2 4 10\ndirect\n0.071335 0.500000 0.249993 Ca\n0.928656 0.000000 0.750004 Ca\n0.504454 0.000000 0.097964 Mn\n0.495553 0.500000 0.902041 Mn\n0.495551 0.500000 0.597959 Mn\n0.504455 0.000000 0.402038 Mn\n0.648930 0.500000 0.750000 S\n0.351073 0.000000 0.250002 S\n0.331596 0.500000 0.053413 S\n0.668403 0.000000 0.946587 S\n0.331599 0.500000 0.446587 S\n0.668402 0.000000 0.553411 S\n0.825961 0.000000 0.330009 S\n0.174037 0.500000 0.669989 S\n0.174035 0.500000 0.830014 S\n0.825955 0.000000 0.169986 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"S"
],
"chemical_system": "Ca-Mn-S",
"density": 2.806915014412037,
"density_atomic": 0.043583052467991316,
"volume": 367.11517651846145,
"volume_molar": 13.817620425790135,
"formula_full": "Ca2 Mn4 S10",
"formula_reduced": "CaMn2S5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.4407118628448274,
"spacegroup": 59
},
{
"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-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-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,
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"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-58197",
"created_at": "2022-09-04T14:37:32.158331Z",
"updated_at": "2022-09-04T14:37:32.158353Z",
"structure_string": "Ca2 Mn8 O12\n1.0\n3.110238 0.000000 0.000000\n-1.555119 5.065912 -0.000000\n0.000000 -0.000000 15.280355\nCa Mn O\n2 8 12\ndirect\n0.663555 0.327111 0.750000 Ca\n0.336445 0.672889 0.250000 Ca\n0.862613 0.725229 0.042722 Mn\n0.409449 0.818897 0.634169 Mn\n0.137385 0.274770 0.957277 Mn\n0.590551 0.181103 0.365832 Mn\n0.862613 0.725229 0.457277 Mn\n0.137385 0.274770 0.542722 Mn\n0.590551 0.181103 0.134168 Mn\n0.409449 0.818897 0.865831 Mn\n0.780306 0.560613 0.577598 O\n0.219693 0.439388 0.422401 O\n0.219693 0.439388 0.077598 O\n0.780306 0.560613 0.922402 O\n0.050381 0.100760 0.653915 O\n0.499999 0.000000 0.500000 O\n0.949620 0.899240 0.153915 O\n0.050381 0.100760 0.846085 O\n0.499999 0.000000 0.000000 O\n0.330680 0.661361 0.750000 O\n0.949620 0.899240 0.346085 O\n0.669318 0.338637 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O",
"density": 4.908318892159862,
"density_atomic": 0.09137722651620245,
"volume": 240.76020731597816,
"volume_molar": 6.590417535743648,
"formula_full": "Ca2 Mn8 O12",
"formula_reduced": "CaMn4O6",
"formula_anonymous": "AB4C6",
"energy_above_hull": 3.2329873077742945,
"spacegroup": 63
},
{
"id": "jvasp-36699",
"created_at": "2022-09-04T14:38:01.883567Z",
"updated_at": "2022-09-04T14:38:01.883602Z",
"structure_string": "Ca2 Mo2 N6\n1.0\n-1.933344 -2.979699 -1.055015\n-5.440247 2.972348 1.574543\n1.929209 2.956030 -5.377334\nCa Mo N\n2 2 6\ndirect\n0.623365 0.330388 0.246730 Ca\n0.376634 0.669612 0.753269 Ca\n0.849322 0.142865 0.698645 Mo\n0.150677 0.857135 0.301354 Mo\n0.321952 0.014314 0.643905 N\n0.156486 0.583389 0.312973 N\n-0.003220 0.891415 -0.006440 N\n0.003220 0.108586 0.006441 N\n0.678047 0.985686 0.356094 N\n0.843512 0.416611 0.687026 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mo",
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],
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"density": 4.192489399245317,
"density_atomic": 0.07090550086129942,
"volume": 141.03278135727902,
"volume_molar": 8.493192611078381,
"formula_full": "Ca2 Mo2 N6",
"formula_reduced": "CaMoN3",
"formula_anonymous": "ABC3",
"energy_above_hull": 4.318741213999999,
"spacegroup": 12
},
{
"id": "jvasp-38037",
"created_at": "2022-09-04T14:36:59.730572Z",
"updated_at": "2022-09-04T14:36:59.730600Z",
"structure_string": "Ca2 Mo2 N6\n1.0\n3.511753 0.000000 0.000000\n0.000000 4.283192 0.000000\n0.000000 0.000000 8.724055\nCa Mo N\n2 2 6\ndirect\n0.500000 0.500000 0.819880 Ca\n0.500000 0.000000 0.183860 Ca\n0.000000 0.000000 0.613267 Mo\n0.000000 0.500000 0.402551 Mo\n0.000000 0.000000 0.390087 N\n0.500000 0.500000 0.312364 N\n0.000000 0.644248 0.026324 N\n0.000000 0.500000 0.624567 N\n0.500000 0.000000 0.705505 N\n0.000000 0.355752 0.026324 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Mo",
"N"
],
"chemical_system": "Ca-Mo-N",
"density": 4.5059061755084775,
"density_atomic": 0.07620616387627892,
"volume": 131.2229810732246,
"volume_molar": 7.902432629697745,
"formula_full": "Ca2 Mo2 N6",
"formula_reduced": "CaMoN3",
"formula_anonymous": "ABC3",
"energy_above_hull": 4.327679214,
"spacegroup": 25
},
{
"id": "jvasp-10357",
"created_at": "2022-09-04T14:37:09.269525Z",
"updated_at": "2022-09-04T14:37:09.269544Z",
"structure_string": "Ca2 Mo4 O10\n1.0\n3.913150 -0.000000 -0.000000\n-1.956575 5.628314 0.000000\n-0.000000 0.000000 11.481405\nCa Mo O\n2 4 10\ndirect\n0.883266 0.766528 0.750000 Ca\n0.116736 0.233472 0.250000 Ca\n0.190029 0.380058 0.596804 Mo\n0.809973 0.619942 0.403195 Mo\n0.809973 0.619942 0.096805 Mo\n0.190029 0.380058 0.903196 Mo\n0.711473 0.422945 0.250000 O\n0.288528 0.577055 0.750000 O\n0.247630 0.495257 0.071897 O\n0.752373 0.504743 0.928103 O\n0.752373 0.504743 0.571897 O\n0.247630 0.495257 0.428102 O\n0.038079 0.076156 0.619111 O\n0.961922 0.923842 0.380888 O\n0.038079 0.076156 0.880888 O\n0.961922 0.923842 0.119112 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-Mo-O",
"density": 4.097049330732841,
"density_atomic": 0.06327324845920324,
"volume": 252.87148027995337,
"volume_molar": 9.51767280272152,
"formula_full": "Ca2 Mo4 O10",
"formula_reduced": "CaMo2O5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 3.1725399649999995,
"spacegroup": 63
}
]
}