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{
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{
"id": "jvasp-55806",
"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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"volume_molar": 6.9445366010157095,
"formula_full": "K2 Mn2 P2 H4 O10",
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"spacegroup": 31
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{
"id": "jvasp-54857",
"created_at": "2022-09-04T14:37:55.055105Z",
"updated_at": "2022-09-04T14:37:55.055130Z",
"structure_string": "Al10 Mo2\n1.0\n4.788703 -0.004126 7.886826\n2.203749 4.251493 7.886826\n-0.006793 -0.004126 9.226791\nAl Mo\n10 2\ndirect\n0.330519 0.330517 0.330519 Al\n0.750000 0.402674 0.097326 Al\n0.250001 0.597323 0.902676 Al\n0.169482 0.169481 0.169482 Al\n0.597325 0.902674 0.250001 Al\n0.669482 0.669480 0.669483 Al\n0.402676 0.097323 0.750001 Al\n0.830519 0.830516 0.830520 Al\n0.902676 0.249998 0.597326 Al\n0.097325 0.749999 0.402676 Al\n0.500001 0.499999 0.500001 Mo\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 12,
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"elements": [
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"Mo"
],
"chemical_system": "Al-Mo",
"density": 4.072677275102077,
"density_atomic": 0.06374653914135592,
"volume": 188.24551358608477,
"volume_molar": 9.447008168782459,
"formula_full": "Al10 Mo2",
"formula_reduced": "Al5Mo",
"formula_anonymous": "AB5",
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"spacegroup": 167
},
{
"id": "jvasp-52578",
"created_at": "2022-09-04T14:36:06.713266Z",
"updated_at": "2022-09-04T14:36:06.713298Z",
"structure_string": "Ce1 Th2 O6\n1.0\n3.939858 0.000676 -0.000448\n-0.001029 5.565656 -0.000159\n-1.968911 -2.782624 5.900567\nCe Th O\n1 2 6\ndirect\n0.670658 0.667104 0.333522 Ce\n0.336285 0.332737 0.664773 Th\n0.005035 0.001480 0.002275 Th\n0.835179 0.584131 0.662551 O\n0.170680 0.912088 0.333544 O\n0.835190 0.079222 0.662588 O\n0.506131 0.750071 0.004474 O\n0.170647 0.422140 0.333501 O\n0.506138 0.255001 0.004474 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 8.986606544659843,
"density_atomic": 0.06956233533626477,
"volume": 129.38036016896132,
"volume_molar": 8.657186005744249,
"formula_full": "Ce1 Th2 O6",
"formula_reduced": "CeTh2O6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.630364188888889,
"spacegroup": 71
},
{
"id": "jvasp-66699",
"created_at": "2022-09-04T14:35:43.004886Z",
"updated_at": "2022-09-04T14:35:43.004912Z",
"structure_string": "Li1 Be2 Mo1\n1.0\n2.613269 0.000000 0.000000\n0.000000 2.613269 0.000000\n-0.000000 0.000000 6.695580\nLi Be Mo\n1 2 1\ndirect\n0.000000 0.000000 0.459214 Li\n0.000000 0.000000 0.046167 Be\n0.500000 0.500000 0.210047 Be\n0.500000 0.500000 0.784572 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Be",
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"chemical_system": "Be-Li-Mo",
"density": 4.390745143114106,
"density_atomic": 0.08747894858414115,
"volume": 45.725286651709375,
"volume_molar": 6.884102812698574,
"formula_full": "Li1 Be2 Mo1",
"formula_reduced": "LiBe2Mo",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.630404525,
"spacegroup": 99
},
{
"id": "jvasp-75685",
"created_at": "2022-09-04T14:35:45.420783Z",
"updated_at": "2022-09-04T14:35:45.420809Z",
"structure_string": "Tc1 Te1 As1\n1.0\n0.000000 3.153490 3.153490\n3.153490 0.000000 3.153490\n3.153490 3.153490 0.000000\nTc Te As\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Tc\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 As\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.956469819629359,
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"volume": 62.71975743890711,
"volume_molar": 12.590240257671859,
"formula_full": "Tc1 Te1 As1",
"formula_reduced": "TcTeAs",
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"spacegroup": 216
},
{
"id": "jvasp-105319",
"created_at": "2022-09-04T14:38:42.714392Z",
"updated_at": "2022-09-04T14:38:42.714416Z",
"structure_string": "Sm2 Fe2 Si4\n1.0\n4.017427 0.000000 0.000000\n-0.000000 4.192244 1.000520\n0.000000 0.029135 8.051490\nSm Fe Si\n2 2 4\ndirect\n0.250000 0.604781 0.794329 Sm\n0.750000 0.395217 0.205671 Sm\n0.250000 0.882491 0.390567 Fe\n0.750000 0.117507 0.609434 Fe\n0.250000 0.953164 0.098394 Si\n0.750000 0.046834 0.901606 Si\n0.250000 0.323818 0.495977 Si\n0.750000 0.676180 0.504024 Si\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Fe-Si-Sm",
"density": 6.431431073809222,
"density_atomic": 0.05904653356724956,
"volume": 135.48636163185773,
"volume_molar": 10.198974260091383,
"formula_full": "Sm2 Fe2 Si4",
"formula_reduced": "SmFeSi2",
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"spacegroup": 11
},
{
"id": "jvasp-25590",
"created_at": "2022-09-04T14:38:28.974386Z",
"updated_at": "2022-09-04T14:38:28.974406Z",
"structure_string": "Rb2 Be4 P6 O20\n1.0\n6.980231 0.002572 2.814560\n1.497964 6.817604 2.814560\n0.016434 0.013220 8.933679\nRb Be P O\n2 4 6 20\ndirect\n0.302153 0.697845 0.750000 Rb\n0.697846 0.302154 0.250000 Rb\n0.299205 0.216636 0.059930 Be\n0.700794 0.783363 0.940071 Be\n0.783363 0.700795 0.440071 Be\n0.216636 0.299205 0.559930 Be\n0.492776 0.869963 0.256915 P\n0.887399 0.112600 0.750000 P\n0.112599 0.887399 0.250000 P\n0.507223 0.130036 0.743085 P\n0.130036 0.507223 0.243085 P\n0.869963 0.492776 0.756916 P\n0.461507 0.088990 0.165106 O\n0.573627 0.810610 0.404370 O\n0.823903 0.270415 0.850420 O\n0.085744 0.128436 0.623205 O\n0.426372 0.189389 0.595631 O\n0.911009 0.538492 0.334894 O\n0.538492 0.911009 0.834895 O\n0.128436 0.085744 0.123205 O\n0.729584 0.176096 0.649581 O\n0.088990 0.461507 0.665106 O\n0.810610 0.573627 0.904370 O\n0.176096 0.729584 0.149581 O\n0.914255 0.871563 0.376796 O\n0.270414 0.823903 0.350420 O\n0.189389 0.426372 0.095631 O\n0.739571 0.598206 0.640733 O\n0.598206 0.739572 0.140733 O\n0.401793 0.260428 0.859268 O\n0.260427 0.401794 0.359268 O\n0.871563 0.914255 0.876796 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Be-O-P-Rb",
"density": 2.7877888586559187,
"density_atomic": 0.07536747920072902,
"volume": 424.58631148818455,
"volume_molar": 7.990370414222038,
"formula_full": "Rb2 Be4 P6 O20",
"formula_reduced": "RbBe2P3O10",
"formula_anonymous": "AB2C3D10",
"energy_above_hull": 2.63052710625,
"spacegroup": 15
},
{
"id": "jvasp-113251",
"created_at": "2022-09-04T14:38:49.043153Z",
"updated_at": "2022-09-04T14:38:49.043173Z",
"structure_string": "Li4 Cr3 Sn3 Te2 O16\n1.0\n6.191195 -0.044733 0.085822\n3.081330 5.370131 0.085822\n-0.105971 -0.060861 10.051463\nLi Cr Sn Te O\n4 3 3 2 16\ndirect\n0.673824 0.673823 0.102886 Li\n0.988624 0.988624 0.011382 Li\n0.992923 0.992923 0.502032 Li\n0.335262 0.335262 0.595639 Li\n0.831080 0.831080 0.786051 Cr\n0.170014 0.665880 0.287341 Cr\n0.665880 0.170014 0.287341 Cr\n0.831299 0.333357 0.785233 Sn\n0.169376 0.169376 0.285538 Sn\n0.333357 0.831299 0.785233 Sn\n0.676128 0.676128 0.502920 Te\n0.345193 0.345193 0.017900 Te\n0.150460 0.150461 0.901242 O\n0.139138 0.696211 0.899488 O\n0.339549 0.339549 0.389182 O\n0.493453 0.038338 0.164168 O\n0.038338 0.493453 0.164168 O\n0.842253 0.842253 0.397792 O\n0.964848 0.524741 0.662304 O\n0.508742 0.508742 0.668055 O\n0.842714 0.306186 0.398934 O\n0.994690 0.994690 0.192036 O\n0.992626 0.992626 0.682503 O\n0.669630 0.669630 0.894199 O\n0.483772 0.483771 0.167829 O\n0.306186 0.842714 0.398934 O\n0.524741 0.964848 0.662304 O\n0.696211 0.139139 0.899488 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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],
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"density": 5.200099985326568,
"density_atomic": 0.08342339730438363,
"volume": 335.6372541127463,
"volume_molar": 7.218767102024454,
"formula_full": "Li4 Cr3 Sn3 Te2 O16",
"formula_reduced": "Li4Cr3Sn3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-98473",
"created_at": "2022-09-04T14:35:44.702762Z",
"updated_at": "2022-09-04T14:35:44.702787Z",
"structure_string": "Ba2 Co2 P4 O14\n1.0\n5.337110 0.079890 -0.132058\n-0.614607 7.115121 -1.501083\n-0.099164 -0.128155 7.620346\nBa Co P O\n2 2 4 14\ndirect\n0.795589 0.227201 0.071631 Ba\n0.204412 0.772798 0.928371 Ba\n0.202170 0.613344 0.395396 Co\n0.797829 0.386655 0.604606 Co\n0.707828 0.814319 0.598215 P\n0.292171 0.185680 0.401785 P\n0.294858 0.269354 0.788439 P\n0.705141 0.730646 0.211561 P\n0.461894 0.603526 0.201916 O\n0.295888 0.152479 0.930423 O\n0.704113 0.847520 0.069578 O\n0.564903 0.267842 0.396735 O\n0.060222 0.384706 0.800692 O\n0.270949 0.123341 0.592805 O\n0.729052 0.876659 0.407196 O\n0.892836 0.654077 0.589067 O\n0.107163 0.345922 0.410933 O\n0.211381 0.017070 0.255097 O\n0.788620 0.982928 0.744903 O\n0.435098 0.732158 0.603265 O\n0.939779 0.615293 0.199309 O\n0.538105 0.396473 0.798085 O\n",
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"density_atomic": 0.07622157422526658,
"volume": 288.6321913921748,
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"formula_full": "Ba2 Co2 P4 O14",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-67734",
"created_at": "2022-09-04T14:36:17.610672Z",
"updated_at": "2022-09-04T14:36:17.610697Z",
"structure_string": "Ca1 Be1 Ir2\n1.0\n3.042061 0.000000 -0.000000\n0.000000 3.042061 0.000000\n0.000000 0.000000 6.899741\nCa Be Ir\n1 1 2\ndirect\n0.500000 0.500000 0.748536 Ca\n0.000000 0.000000 0.410903 Be\n0.000000 0.000000 0.034813 Ir\n0.500000 0.500000 0.305748 Ir\n",
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"formula_full": "Ca1 Be1 Ir2",
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},
{
"id": "jvasp-112917",
"created_at": "2022-09-04T14:38:43.137178Z",
"updated_at": "2022-09-04T14:38:43.137206Z",
"structure_string": "Li5 Mn3 O8\n1.0\n4.805850 -0.015949 -1.432286\n-0.832904 4.848438 0.000961\n-0.008234 0.002533 5.685919\nLi Mn O\n5 3 8\ndirect\n0.494355 0.241315 0.868086 Li\n0.505646 0.758685 0.131913 Li\n0.495640 0.761523 0.618296 Li\n0.504362 0.238476 0.381704 Li\n0.000000 -0.000000 0.500001 Li\n0.000000 -0.000000 -0.000000 Mn\n0.000504 0.499567 0.256739 Mn\n-0.000503 0.500433 0.743261 Mn\n0.225471 0.861162 0.820350 O\n0.222597 0.366937 0.055572 O\n0.231113 0.392944 0.559169 O\n0.228234 0.862702 0.294278 O\n0.777405 0.633062 0.944428 O\n0.774530 0.138838 0.179650 O\n0.771767 0.137297 0.705722 O\n0.768889 0.607056 0.440831 O\n",
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"volume": 132.35713409684433,
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"formula_full": "Li5 Mn3 O8",
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},
{
"id": "jvasp-42631",
"created_at": "2022-09-04T14:36:03.990876Z",
"updated_at": "2022-09-04T14:36:03.990898Z",
"structure_string": "Li4 Fe2 P4 O14\n1.0\n0.000000 -0.000000 7.095755\n6.528023 -3.150699 3.547877\n6.528023 3.150699 -3.547877\nLi Fe P O\n4 2 4 14\ndirect\n0.000000 0.225495 0.225495 Li\n0.500000 0.274505 0.274505 Li\n-0.000000 0.774505 0.774505 Li\n0.500000 0.725495 0.725495 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.564023 0.639740 0.139740 P\n0.435978 0.139740 0.639740 P\n0.564023 0.860260 0.360260 P\n0.435978 0.360260 0.860260 P\n0.711662 0.942939 0.442939 O\n0.288339 0.442939 0.942939 O\n0.637858 0.661200 0.562216 O\n0.362142 0.562216 0.661200 O\n0.329912 0.250000 0.750000 O\n0.670089 0.750000 0.250000 O\n0.763158 0.161200 0.062216 O\n0.637858 0.437784 0.338799 O\n0.711662 0.557061 0.057061 O\n0.288339 0.057061 0.557061 O\n0.236842 0.838799 0.937783 O\n0.236842 0.062216 0.161201 O\n0.362142 0.338799 0.437784 O\n0.763158 0.937783 0.838799 O\n",
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"formula_full": "Li4 Fe2 P4 O14",
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]
}