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{
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"results": [
{
"id": "jvasp-96132",
"created_at": "2022-09-04T14:35:52.192547Z",
"updated_at": "2022-09-04T14:35:52.192572Z",
"structure_string": "H12 N4 O16\n1.0\n5.482903 0.000000 0.000000\n0.000000 8.678213 0.000000\n0.000000 0.000000 6.127824\nH N O\n12 4 16\ndirect\n0.588818 0.136244 0.884841 H\n0.342174 0.252563 0.913602 H\n0.626547 0.327974 0.879018 H\n0.842173 0.747437 0.086397 H\n0.126547 0.672026 0.120981 H\n0.088818 0.863755 0.115159 H\n0.842173 0.752563 0.586397 H\n0.126547 0.827974 0.620981 H\n0.088818 0.636244 0.615158 H\n0.626547 0.172026 0.379019 H\n0.588818 0.363755 0.384841 H\n0.342174 0.247437 0.413602 H\n0.518544 0.906036 0.700951 N\n0.018545 0.093964 0.299048 N\n0.018545 0.406036 0.799048 N\n0.518544 0.593964 0.200951 N\n0.025666 0.760406 0.054143 O\n0.525666 0.239594 0.945856 O\n0.062190 0.222165 0.389629 O\n0.562190 0.777835 0.610371 O\n0.562190 0.722165 0.110371 O\n0.062190 0.277835 0.889629 O\n0.191864 0.015212 0.219402 O\n0.691864 0.984788 0.780597 O\n0.191864 0.484788 0.719402 O\n0.801271 0.044177 0.287693 O\n0.301271 0.955823 0.712306 O\n0.301271 0.544177 0.212307 O\n0.801271 0.455823 0.787693 O\n0.025666 0.739594 0.554143 O\n0.691864 0.515212 0.280598 O\n0.525666 0.260406 0.445856 O\n",
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{
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"structure_string": "Na1 Mg6 Si1\n1.0\n6.364231 0.030546 0.000000\n-3.155662 5.465766 0.000000\n0.000000 0.000000 5.079176\nNa Mg Si\n1 6 1\ndirect\n0.166890 0.833444 0.250000 Na\n0.667780 0.336373 0.250000 Mg\n0.667780 0.831408 0.250000 Mg\n0.327964 0.171430 0.750001 Mg\n0.327964 0.656536 0.750001 Mg\n0.835876 0.167939 0.750001 Mg\n0.827371 0.663687 0.750001 Mg\n0.178378 0.339188 0.250000 Si\n",
"nsites": 8,
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],
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"volume": 177.17075196320152,
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"formula_full": "Na1 Mg6 Si1",
"formula_reduced": "NaMg6Si",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-96131",
"created_at": "2022-09-04T14:35:49.614709Z",
"updated_at": "2022-09-04T14:35:49.614723Z",
"structure_string": "H12 N4 O16\n1.0\n5.483027 0.000000 0.000000\n0.000000 8.678202 0.000000\n0.000000 0.000000 6.128878\nH N O\n12 4 16\ndirect\n0.414082 0.327897 0.879039 H\n0.914082 0.672103 0.120961 H\n0.914082 0.827897 0.620961 H\n0.414082 0.172103 0.379039 H\n0.698462 0.252509 0.913604 H\n0.451858 0.136169 0.884929 H\n0.951858 0.863831 0.115072 H\n0.198462 0.747491 0.086396 H\n0.198462 0.752509 0.586396 H\n0.951858 0.636169 0.615072 H\n0.698462 0.247491 0.413604 H\n0.451858 0.363831 0.384928 H\n0.522143 0.905962 0.700982 N\n0.022143 0.094038 0.299018 N\n0.022143 0.405962 0.799019 N\n0.522143 0.594038 0.200982 N\n0.014991 0.760465 0.054100 O\n0.514992 0.239535 0.945900 O\n0.978473 0.222257 0.389522 O\n0.478472 0.777743 0.610478 O\n0.478472 0.722257 0.110478 O\n0.978473 0.277743 0.889522 O\n0.239412 0.044239 0.287762 O\n0.739412 0.955761 0.712239 O\n0.239412 0.455761 0.787762 O\n0.848852 0.015283 0.219345 O\n0.348852 0.984717 0.780655 O\n0.348852 0.515283 0.280655 O\n0.848852 0.484717 0.719345 O\n0.014991 0.739535 0.554101 O\n0.739412 0.544238 0.212239 O\n0.514992 0.260465 0.445900 O\n",
"nsites": 32,
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],
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"formula_full": "H12 N4 O16",
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"spacegroup": 33
},
{
"id": "jvasp-93144",
"created_at": "2022-09-04T14:35:57.301131Z",
"updated_at": "2022-09-04T14:35:57.301164Z",
"structure_string": "Na1 Mg6 Si1\n1.0\n6.358379 0.007213 0.000000\n-3.172943 5.510124 0.000000\n0.000000 0.000000 5.053760\nNa Mg Si\n1 6 1\ndirect\n0.328767 0.171233 0.750000 Na\n0.164221 0.825831 0.250000 Mg\n0.674169 0.335778 0.250000 Mg\n0.668883 0.831117 0.250000 Mg\n0.328743 0.659034 0.750000 Mg\n0.840965 0.171256 0.750000 Mg\n0.835526 0.664473 0.750000 Mg\n0.158726 0.341274 0.250000 Si\n",
"nsites": 8,
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],
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"density": 1.845442143683267,
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"volume": 177.17645236292512,
"volume_molar": 13.33726919358712,
"formula_full": "Na1 Mg6 Si1",
"formula_reduced": "NaMg6Si",
"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-118908",
"created_at": "2022-09-04T14:38:53.116137Z",
"updated_at": "2022-09-04T14:38:53.116165Z",
"structure_string": "Mg2 N1\n1.0\n4.122132 -0.000000 -0.000000\n-2.061066 3.569871 0.000000\n0.000000 0.000000 3.830780\nMg N\n2 1\ndirect\n0.333333 0.666667 0.000000 Mg\n0.666666 0.333333 0.000000 Mg\n0.000000 0.000000 0.000000 N\n",
"nsites": 3,
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"elements": [
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"volume": 56.37176450144103,
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"formula_full": "Mg2 N1",
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"spacegroup": 191
},
{
"id": "jvasp-10537",
"created_at": "2022-09-04T14:37:07.198587Z",
"updated_at": "2022-09-04T14:37:07.198617Z",
"structure_string": "K6 B2 P4\n1.0\n6.177627 0.001723 1.680668\n-0.105421 6.176728 1.680668\n0.014621 0.014876 8.978934\nK B P\n6 2 4\ndirect\n0.653138 0.346862 0.250000 K\n0.346862 0.653138 0.750000 K\n0.253468 0.152536 0.017495 K\n0.847464 0.746532 0.482505 K\n0.746532 0.847464 0.982505 K\n0.152537 0.253468 0.517494 K\n0.283779 0.716221 0.250000 B\n0.716221 0.283779 0.750000 B\n0.408047 0.850585 0.354692 P\n0.149416 0.591953 0.145308 P\n0.850585 0.408047 0.854692 P\n0.591953 0.149415 0.645308 P\n",
"nsites": 12,
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"elements": [
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"B",
"P"
],
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"density": 1.8439087449142726,
"density_atomic": 0.035056284008772455,
"volume": 342.3066745179589,
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"formula_full": "K6 B2 P4",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-114320",
"created_at": "2022-09-04T14:38:40.240816Z",
"updated_at": "2022-09-04T14:38:40.240841Z",
"structure_string": "K1 Zn1\n1.0\n5.706900 0.000000 -0.000000\n-2.853450 4.942321 0.000000\n0.000000 -0.000000 3.338451\nK Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666666 0.000000 Zn\n",
"nsites": 2,
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"elements": [
"K",
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],
"chemical_system": "K-Zn",
"density": 1.8429752677868527,
"density_atomic": 0.021239964066905523,
"volume": 94.16211786893962,
"volume_molar": 28.35287640332328,
"formula_full": "K1 Zn1",
"formula_reduced": "KZn",
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"energy_above_hull": 0.1380599999999999,
"spacegroup": 187
},
{
"id": "jvasp-115225",
"created_at": "2022-09-04T14:38:43.294382Z",
"updated_at": "2022-09-04T14:38:43.294405Z",
"structure_string": "Mg1 O1\n1.0\n3.285257 0.000000 -0.000000\n-1.642629 2.845116 0.000000\n-0.000000 0.000000 3.885579\nMg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.000000 O\n",
"nsites": 2,
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"elements": [
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],
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"density_atomic": 0.0550687127810462,
"volume": 36.31826311161515,
"volume_molar": 10.9356846308431,
"formula_full": "Mg1 O1",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-100870",
"created_at": "2022-09-04T14:36:35.384783Z",
"updated_at": "2022-09-04T14:36:35.384806Z",
"structure_string": "Ca1 Mg3\n1.0\n4.540417 -0.000000 2.621411\n1.513472 4.280746 2.621411\n-0.000000 -0.000000 5.242822\nCa Mg\n1 3\ndirect\n0.500000 0.500000 0.499999 Ca\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750001 0.749999 Mg\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.8412820659282259,
"density_atomic": 0.039253616715071944,
"volume": 101.90143825560276,
"volume_molar": 15.341620120542215,
"formula_full": "Ca1 Mg3",
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"spacegroup": 225
},
{
"id": "jvasp-101920",
"created_at": "2022-09-04T14:36:53.350117Z",
"updated_at": "2022-09-04T14:36:53.350127Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.920133 0.237120 0.450905\n1.440848 4.475336 0.343462\n-0.030247 0.003762 13.198553\nZn H C O\n1 14 9 4\ndirect\n0.817327 0.804785 0.826163 Zn\n0.639420 0.161092 0.394211 H\n0.820101 0.705494 0.122721 H\n0.225849 0.696502 0.168876 H\n0.578199 0.675876 0.314093 H\n0.004266 0.637427 0.354260 H\n0.067410 0.118967 0.433154 H\n0.335023 0.616973 0.503892 H\n0.170800 0.236837 0.022802 H\n0.582931 0.217104 0.068923 H\n0.888291 0.202989 0.210542 H\n0.312113 0.171155 0.250212 H\n0.430126 0.081859 0.576025 H\n0.848339 0.052177 0.616101 H\n0.763567 0.580451 0.542406 H\n0.358131 0.580351 0.961402 C\n0.311529 0.375022 0.050846 C\n0.089312 0.550371 0.144303 C\n0.041614 0.337983 0.233358 C\n0.608400 0.450638 0.517277 C\n0.797364 0.290713 0.418223 C\n0.577607 0.218861 0.601394 C\n0.375310 0.344627 0.702202 C\n0.847548 0.506364 0.330556 C\n0.089759 0.825917 0.941444 O\n0.423675 0.174597 0.782812 O\n0.142684 0.619277 0.702320 O\n0.665606 0.498280 0.908442 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-H-O-Zn",
"density": 1.8397770632596195,
"density_atomic": 0.12329322951282387,
"volume": 227.10087253483525,
"volume_molar": 4.884405075441414,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-97503",
"created_at": "2022-09-04T14:35:55.964619Z",
"updated_at": "2022-09-04T14:35:55.964645Z",
"structure_string": "H36 Br4 O16\n1.0\n5.981810 -0.000524 -2.779653\n0.000136 12.139243 0.000093\n-0.202031 -0.000215 7.699591\nH Br O\n36 4 16\ndirect\n0.416403 0.341622 -0.003036 H\n0.557429 0.449383 0.549966 H\n0.301486 0.328990 0.565681 H\n0.442602 0.949235 0.450067 H\n0.698488 0.829114 0.434254 H\n0.454239 0.570467 0.893875 H\n0.402900 0.534797 0.665966 H\n0.341599 0.666285 0.710730 H\n0.658248 0.166310 0.289632 H\n0.596774 0.034743 0.333881 H\n0.036454 0.458446 0.046138 H\n0.290477 0.455232 0.385005 H\n0.912170 0.459499 0.180399 H\n0.087595 -0.040633 0.819587 H\n-0.036802 -0.041652 0.953816 H\n0.709563 0.955229 0.615041 H\n-0.061385 0.764438 0.478001 H\n0.710971 0.762222 0.244262 H\n0.545762 0.070571 0.106252 H\n0.289105 0.262141 0.755747 H\n0.253021 0.243391 -0.008890 H\n0.583415 0.841701 0.002960 H\n0.747079 0.743453 0.008896 H\n0.039412 0.289817 0.121461 H\n0.067740 0.156253 0.144411 H\n-0.039563 0.789800 0.878393 H\n-0.067692 0.656260 0.855491 H\n0.586568 0.154076 0.694732 H\n0.821653 0.209743 0.833798 H\n0.413557 0.654064 0.305246 H\n0.178404 0.709757 0.166173 H\n0.726009 0.335021 0.359726 H\n0.747835 0.248400 0.529972 H\n0.273915 0.835086 0.640152 H\n0.252259 0.748355 0.470173 H\n0.061586 0.264391 0.521913 H\n0.573191 0.494562 0.176727 Br\n0.426439 0.994597 0.823110 Br\n0.060850 0.989382 0.271622 Br\n0.939054 0.489405 0.728088 Br\n0.051737 0.433058 0.174942 O\n0.555075 0.097731 0.232890 O\n0.444755 0.597708 0.767191 O\n0.604059 0.945004 0.473474 O\n0.395946 0.445101 0.526577 O\n0.767273 0.761033 0.405271 O\n0.232784 0.260990 0.594857 O\n0.214032 0.761736 0.584072 O\n0.302135 0.708571 0.301275 O\n0.697874 0.208663 0.698734 O\n-0.050085 0.720240 0.942284 O\n0.050046 0.220260 0.057612 O\n0.629477 0.765612 0.052651 O\n0.370295 0.265585 0.947056 O\n0.785907 0.261690 0.415945 O\n-0.052104 -0.067003 0.824956 O\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "Br-H-O",
"density": 1.8397552016598246,
"density_atomic": 0.10139674730330274,
"volume": 552.2859607368879,
"volume_molar": 5.939185348802451,
"formula_full": "H36 Br4 O16",
"formula_reduced": "H9BrO4",
"formula_anonymous": "AB4C9",
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"spacegroup": 4
},
{
"id": "jvasp-101921",
"created_at": "2022-09-04T14:36:53.046792Z",
"updated_at": "2022-09-04T14:36:53.046807Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.899228 -0.239244 -0.615282\n-1.484146 4.478910 0.058180\n-0.407759 0.233082 13.338079\nZn H C O\n1 14 9 4\ndirect\n0.295100 0.757731 0.172341 Zn\n0.901265 0.114466 0.604139 H\n0.995165 0.659410 0.875634 H\n0.543417 0.650788 0.829458 H\n0.045566 0.629418 0.684227 H\n0.579715 0.592161 0.644030 H\n0.434872 0.073917 0.565044 H\n0.098629 0.570136 0.494494 H\n0.743698 0.190873 0.975550 H\n0.285590 0.171482 0.929408 H\n0.837401 0.156960 0.787824 H\n0.374224 0.125901 0.748057 H\n-0.072270 0.034478 0.422513 H\n0.470562 0.007186 0.381976 H\n0.632080 0.535028 0.455777 H\n0.618775 0.534185 0.037010 C\n0.575281 0.329192 0.947513 C\n0.704126 0.504552 0.854044 C\n0.661939 0.292292 0.764958 C\n0.811324 0.404578 0.481011 C\n0.720456 0.244848 0.580063 C\n0.756774 0.172694 0.396928 C\n0.860029 0.297952 0.296210 C\n0.759261 0.460553 0.667747 C\n0.907479 0.779528 0.057008 O\n0.732167 0.127565 0.215699 O\n0.092756 0.572476 0.296096 O\n0.364469 0.451924 0.090021 O\n",
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"elements": [
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],
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"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.493673728571429,
"spacegroup": 1
}
]
}