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{
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"results": [
{
"id": "jvasp-98057",
"created_at": "2022-09-04T14:36:12.470525Z",
"updated_at": "2022-09-04T14:36:12.470545Z",
"structure_string": "Ba1 Y6 Si3 B6 O24 F2\n1.0\n10.683737 0.000000 0.000000\n-5.341869 9.252388 -0.000000\n-0.000000 -0.000000 4.700316\nBa Y Si B O F\n1 6 3 6 24 2\ndirect\n0.000000 0.000000 0.014924 Ba\n0.569585 0.784793 0.953354 Y\n0.215207 0.784792 0.953354 Y\n0.215209 0.430416 0.953354 Y\n0.784018 0.215985 -0.000005 Y\n0.784016 0.568033 -0.000005 Y\n0.431967 0.215982 -0.000005 Y\n0.492570 0.507431 0.402536 Si\n0.014862 0.507431 0.402536 Si\n0.492569 0.985139 0.402536 Si\n0.999751 0.749754 0.482298 B\n0.250246 0.000246 0.482298 B\n0.750003 0.000250 0.482298 B\n0.999754 0.250000 0.482298 B\n0.750000 0.749754 0.482298 B\n0.250247 0.249997 0.482298 B\n0.002082 0.263203 0.179576 O\n0.855352 0.144650 0.596990 O\n0.569690 0.430310 0.232865 O\n0.148689 0.574345 0.181847 O\n0.736797 0.738879 0.179576 O\n0.261121 0.997918 0.179576 O\n0.109577 0.219151 0.604238 O\n0.855350 0.710702 0.596990 O\n0.607717 0.634596 0.625987 O\n0.261121 0.263200 0.179576 O\n0.365404 0.973121 0.625987 O\n0.780849 0.890426 0.604238 O\n0.109574 0.890424 0.604238 O\n0.607720 0.973125 0.625987 O\n0.002079 0.738879 0.179576 O\n0.425655 0.574344 0.181847 O\n0.860621 0.430311 0.232865 O\n0.365405 0.392280 0.625987 O\n0.736800 0.997922 0.179576 O\n0.569690 0.139379 0.232865 O\n0.289298 0.144648 0.596990 O\n0.026875 0.634595 0.625987 O\n0.425656 0.851311 0.181847 O\n0.026879 0.392283 0.625987 O\n0.333333 0.666667 0.741971 F\n0.666667 0.333333 0.793380 F\n",
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],
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"density_atomic": 0.09039516646874288,
"volume": 464.6266126908776,
"volume_molar": 6.662016339205875,
"formula_full": "Ba1 Y6 Si3 B6 O24 F2",
"formula_reduced": "BaY6Si3B6(O12F)2",
"formula_anonymous": "AB2C3D6E6F24",
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"spacegroup": 156
},
{
"id": "jvasp-51901",
"created_at": "2022-09-04T14:37:06.952926Z",
"updated_at": "2022-09-04T14:37:06.952940Z",
"structure_string": "Na4 C1 O4\n1.0\n4.620568 0.151074 -1.041965\n-0.391441 4.606436 -1.041965\n-1.192950 -1.341996 5.252792\nNa C O\n4 1 4\ndirect\n0.552828 0.552827 0.282424 Na\n0.447262 0.840680 0.857495 Na\n0.840681 0.447261 0.857496 Na\n0.159510 0.159510 0.282532 Na\n-0.000357 -0.000357 0.570101 C\n0.922406 0.922405 0.762304 O\n0.076716 0.730820 0.377903 O\n0.730821 0.076716 0.377904 O\n0.268725 0.268724 0.762310 O\n",
"nsites": 9,
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"elements": [
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"C",
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],
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"density": 2.8013083222354656,
"density_atomic": 0.09039187246577723,
"volume": 99.56647378233524,
"volume_molar": 6.66225911215636,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.5151844444444442,
"spacegroup": 121
},
{
"id": "jvasp-122517",
"created_at": "2022-09-04T14:38:54.321971Z",
"updated_at": "2022-09-04T14:38:54.321988Z",
"structure_string": "Co2 C4 O12\n1.0\n7.519184 0.000000 0.000000\n-0.000000 4.299519 2.115381\n0.000000 0.061589 6.189928\nCo C O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.272700 0.103072 0.121907 C\n0.227299 0.103072 0.621907 C\n0.772700 0.896928 0.378093 C\n0.727299 0.896928 0.878093 C\n0.262089 0.846278 0.608842 O\n0.762089 0.153723 0.891159 O\n0.073347 0.168108 0.681671 O\n0.358781 0.297687 0.556186 O\n0.641218 0.702313 0.443814 O\n0.737910 0.153723 0.391158 O\n0.237910 0.846278 0.108842 O\n0.573346 0.831893 0.818329 O\n0.426653 0.168108 0.181671 O\n0.141219 0.297687 0.056185 O\n0.926653 0.831892 0.318329 O\n0.858781 0.702314 0.943815 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.9844773349382034,
"density_atomic": 0.09039149713034417,
"volume": 199.1337744306201,
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"formula_full": "Co2 C4 O12",
"formula_reduced": "Co(CO3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 14
},
{
"id": "jvasp-117208",
"created_at": "2022-09-04T14:38:46.821575Z",
"updated_at": "2022-09-04T14:38:46.821594Z",
"structure_string": "Li1 Mg1 H14 Cl3 O7\n1.0\n6.533274 0.020310 0.198452\n0.221460 6.532541 0.271010\n-0.010103 0.062750 6.742811\nLi Mg H Cl O\n1 1 14 3 7\ndirect\n0.568219 0.563998 0.582003 Li\n0.150978 0.154642 0.149390 Mg\n0.709917 0.874679 0.722629 H\n0.883342 0.702556 0.719237 H\n0.114807 0.792087 0.346085 H\n0.346922 0.122559 0.796050 H\n0.117154 0.378377 0.489048 H\n0.386965 0.499224 0.116313 H\n0.790981 0.367455 0.114234 H\n0.918873 0.803003 0.215562 H\n0.800548 0.230361 0.927537 H\n0.213896 0.927633 0.810069 H\n0.940941 0.220982 0.498472 H\n0.228175 0.512629 0.942790 H\n0.505298 0.931153 0.228422 H\n0.496445 0.112209 0.373931 H\n0.212619 0.648590 0.638374 Cl\n0.642078 0.628168 0.242973 Cl\n0.637574 0.206029 0.648926 Cl\n0.866078 0.251248 0.053902 O\n0.437645 0.065621 0.252135 O\n0.262893 0.437955 0.068188 O\n0.071597 0.253779 0.430133 O\n0.734223 0.725333 0.734118 O\n0.229035 0.061183 0.867620 O\n0.051954 0.865804 0.231112 O\n",
"nsites": 26,
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"elements": [
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"H",
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"O"
],
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"density_atomic": 0.09038762673656409,
"volume": 287.6499908087789,
"volume_molar": 6.662572054858357,
"formula_full": "Li1 Mg1 H14 Cl3 O7",
"formula_reduced": "LiMgH14Cl3O7",
"formula_anonymous": "ABC3D7E14",
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"spacegroup": 1
},
{
"id": "jvasp-85012",
"created_at": "2022-09-04T14:37:02.869079Z",
"updated_at": "2022-09-04T14:37:02.869105Z",
"structure_string": "Na3 Mn4 O8\n1.0\n4.855880 0.000000 -1.302675\n0.000000 6.112591 0.000000\n-0.118490 0.000000 5.622931\nNa Mn O\n3 4 8\ndirect\n0.500000 0.500000 -0.000000 Na\n0.000000 0.234754 0.000000 Na\n0.000000 0.765246 0.000000 Na\n-0.000000 0.000000 0.500000 Mn\n0.500000 0.747787 0.499999 Mn\n0.500000 0.252213 0.499999 Mn\n-0.000000 0.500000 0.500000 Mn\n0.233182 0.732263 0.687778 O\n0.766818 0.267736 0.312221 O\n0.766818 0.732263 0.312221 O\n0.233182 0.267736 0.687778 O\n0.744738 0.500000 0.699023 O\n0.255262 0.500000 0.300976 O\n0.738671 0.000000 0.690620 O\n0.261329 0.000000 0.309379 O\n",
"nsites": 15,
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],
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"density": 4.169615712319062,
"density_atomic": 0.09038519505971271,
"volume": 165.9563824594315,
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"formula_full": "Na3 Mn4 O8",
"formula_reduced": "Na3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy_above_hull": 2.701374264367816,
"spacegroup": 10
},
{
"id": "jvasp-24949",
"created_at": "2022-09-04T14:38:30.345690Z",
"updated_at": "2022-09-04T14:38:30.345717Z",
"structure_string": "Li2 Mn2 F8\n1.0\n0.000000 5.422858 0.016871\n4.649257 0.000000 0.000000\n0.000000 -2.289176 -5.273113\nLi Mn F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.849701 0.216636 0.639595 F\n0.328398 0.186123 0.141621 F\n0.150298 0.783364 0.360405 F\n0.150298 0.716637 0.860405 F\n0.849702 0.283364 0.139595 F\n0.671601 0.813878 0.858379 F\n0.328398 0.313878 0.641620 F\n0.671602 0.686123 0.358379 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.448778706782374,
"density_atomic": 0.09038353721869669,
"volume": 132.7675411835695,
"volume_molar": 6.662873511387938,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-44515",
"created_at": "2022-09-04T14:38:08.922346Z",
"updated_at": "2022-09-04T14:38:08.922372Z",
"structure_string": "Li3 Fe1 Sb4 O12\n1.0\n5.166202 0.017412 -0.001664\n0.030973 5.627125 0.036250\n0.004390 0.649411 7.616235\nLi Fe Sb O\n3 1 4 12\ndirect\n0.497940 0.057752 0.790993 Li\n0.000457 0.572159 0.780624 Li\n0.498821 0.038343 0.277267 Li\n0.994348 0.613659 0.300577 Fe\n-0.000845 -0.005572 0.994083 Sb\n0.502940 0.483347 0.498587 Sb\n0.006705 0.021721 0.509518 Sb\n0.493368 0.487066 -0.002434 Sb\n0.299678 0.785521 0.904338 O\n0.152574 0.635509 0.530004 O\n0.832173 0.651397 0.068877 O\n0.321962 0.459769 0.241934 O\n0.641587 0.471148 0.748041 O\n0.851351 0.955154 0.761189 O\n0.819727 0.336960 0.383694 O\n0.664450 0.158036 0.057728 O\n0.141524 0.928590 0.236930 O\n0.705392 0.775534 0.395074 O\n0.193370 0.289429 0.906475 O\n0.382467 0.143683 0.546101 O\n",
"nsites": 20,
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],
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"volume": 221.2848197735157,
"volume_molar": 6.663041663636715,
"formula_full": "Li3 Fe1 Sb4 O12",
"formula_reduced": "Li3Fe(SbO3)4",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 1
},
{
"id": "jvasp-22990",
"created_at": "2022-09-04T14:37:33.819075Z",
"updated_at": "2022-09-04T14:37:33.819102Z",
"structure_string": "Mg8 Nb4 O18\n1.0\n2.603262 -4.508982 -0.000000\n2.603262 4.508982 -0.000000\n-0.000000 -0.000000 14.139202\nMg Nb O\n8 4 18\ndirect\n0.333333 0.666667 0.516459 Mg\n0.666667 0.333333 0.983541 Mg\n0.666667 0.333333 0.483541 Mg\n0.333333 0.666667 0.016459 Mg\n0.333333 0.666667 0.308167 Mg\n0.666667 0.333333 0.191833 Mg\n0.666667 0.333333 0.691832 Mg\n0.333333 0.666667 0.808167 Mg\n0.000000 0.000000 0.858323 Nb\n0.000000 0.000000 0.641677 Nb\n0.000000 0.000000 0.141677 Nb\n0.000000 0.000000 0.358323 Nb\n0.708533 0.708533 0.750000 O\n-0.000000 0.708533 0.250000 O\n0.708533 -0.000000 0.250000 O\n0.291466 0.291466 0.250000 O\n0.320984 0.971476 0.415849 O\n0.028523 0.349509 0.415849 O\n0.650490 0.679015 0.415849 O\n0.971476 0.320984 0.084151 O\n0.028523 0.679015 0.915849 O\n0.679015 0.650490 0.084151 O\n0.679015 0.028523 0.584151 O\n0.971476 0.650490 0.584151 O\n0.349509 0.320985 0.584151 O\n0.291466 -0.000000 0.750000 O\n0.650490 0.971476 0.915849 O\n0.320985 0.349509 0.915849 O\n0.349509 0.028523 0.084151 O\n-0.000000 0.291466 0.750000 O\n",
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],
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"volume": 331.9336452535986,
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"formula_full": "Mg8 Nb4 O18",
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"spacegroup": 165
},
{
"id": "jvasp-119335",
"created_at": "2022-09-04T14:38:30.653283Z",
"updated_at": "2022-09-04T14:38:30.653310Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n7.252536 -0.012218 -0.524852\n3.483960 6.283891 3.504176\n-0.020361 -0.030693 7.259904\nLi Mn Si O\n6 4 4 16\ndirect\n0.783432 0.253823 0.451001 Li\n0.283443 0.253819 0.951009 Li\n0.534188 0.751528 0.205658 Li\n0.034191 0.751532 0.705655 Li\n0.961478 0.749425 0.289132 Li\n0.461473 0.749440 0.789128 Li\n0.582623 0.009429 0.389082 Mn\n0.907669 0.489499 0.099100 Mn\n0.082620 0.009430 0.889080 Mn\n0.407687 0.489501 0.599123 Mn\n0.825366 0.506033 0.666975 Si\n0.325356 0.506032 0.166976 Si\n0.675029 0.994426 0.836850 Si\n0.175026 0.994429 0.336848 Si\n0.118939 0.518048 0.250258 O\n0.246672 0.723387 0.928455 O\n0.746672 0.723383 0.428450 O\n-0.002579 0.501349 0.833768 O\n0.497402 0.501349 0.333779 O\n0.618960 0.518050 0.750283 O\n0.436801 0.292242 0.149014 O\n0.859436 0.978994 0.998981 O\n0.451082 0.204883 0.767493 O\n0.951072 0.204881 0.267488 O\n0.758989 0.000222 0.628128 O\n0.258987 0.000226 0.128124 O\n0.359429 0.979001 0.498979 O\n0.653560 0.776773 0.967569 O\n0.936792 0.292240 0.649017 O\n0.153567 0.776768 0.467572 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.1502178064016846,
"density_atomic": 0.09037700723394454,
"volume": 331.94283499943504,
"volume_molar": 6.663354922133507,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
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"spacegroup": 1
},
{
"id": "jvasp-44354",
"created_at": "2022-09-04T14:38:09.992866Z",
"updated_at": "2022-09-04T14:38:09.992891Z",
"structure_string": "Li4 V1 Ga3 O8\n1.0\n5.036008 0.001175 -0.001129\n-0.002818 5.491368 0.000402\n-0.007661 -0.001606 6.401725\nLi V Ga O\n4 1 3 8\ndirect\n0.502270 0.918007 0.374801 Li\n0.004878 0.579878 0.876325 Li\n0.502603 0.416619 0.125582 Li\n0.004717 0.083838 0.624147 Li\n0.503723 0.913408 0.871914 V\n0.999249 0.585607 0.373463 Ga\n0.499659 0.415139 0.622637 Ga\n0.998590 0.085889 0.129364 Ga\n0.121270 0.929158 0.887564 O\n0.110994 0.910297 0.365941 O\n0.610573 0.581760 0.864180 O\n0.626173 0.575247 0.384063 O\n0.126492 0.429011 0.613860 O\n0.110733 0.410805 0.136706 O\n0.611162 0.091085 0.630861 O\n0.624516 0.074253 0.118582 O\n",
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"elements": [
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],
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"density_atomic": 0.09037661376203135,
"volume": 177.03694942730698,
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"formula_full": "Li4 V1 Ga3 O8",
"formula_reduced": "Li4VGa3O8",
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},
{
"id": "jvasp-48292",
"created_at": "2022-09-04T14:36:09.314662Z",
"updated_at": "2022-09-04T14:36:09.314687Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.965834 -0.007024 0.002323\n0.070436 5.398901 0.012325\n0.025109 0.074396 6.190866\nLi Fe Si O\n3 2 2 8\ndirect\n0.510738 0.663510 0.252156 Li\n0.507134 0.668138 0.751011 Li\n-0.000693 0.331340 0.749008 Li\n0.008802 0.826352 0.007432 Fe\n0.499697 0.175709 0.490759 Fe\n0.492150 0.167841 0.995359 Si\n0.004899 0.835713 0.505160 Si\n0.614625 0.877312 0.999387 O\n0.163360 0.148466 0.980020 O\n0.578539 0.317007 0.213216 O\n0.122035 0.706049 0.284778 O\n0.117024 0.119919 0.520953 O\n0.669929 0.838875 0.501382 O\n0.103305 0.676951 0.725420 O\n0.602539 0.315887 0.774425 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.1682859314286675,
"density_atomic": 0.09037472552784365,
"volume": 165.97560780838702,
"volume_molar": 6.663523152991078,
"formula_full": "Li3 Fe2 Si2 O8",
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},
{
"id": "jvasp-7856",
"created_at": "2022-09-04T14:37:03.320985Z",
"updated_at": "2022-09-04T14:37:03.321020Z",
"structure_string": "Y1 Cr1 O3\n1.0\n3.810479 0.000000 0.000000\n0.000000 3.810479 0.000000\n0.000000 0.000000 3.810436\nY Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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],
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"density": 5.669536865403859,
"density_atomic": 0.09037247736243254,
"volume": 55.326578909061524,
"volume_molar": 6.663688919192316,
"formula_full": "Y1 Cr1 O3",
"formula_reduced": "YCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.62856667,
"spacegroup": 221
}
]
}