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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=4416",
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"results": [
{
"id": "jvasp-102662",
"created_at": "2022-09-04T14:36:48.196213Z",
"updated_at": "2022-09-04T14:36:48.196228Z",
"structure_string": "Ti2 Si6 W1\n1.0\n4.737286 -0.000408 0.000000\n-2.369878 4.101897 0.000000\n0.000000 0.000000 6.529406\nTi Si W\n2 6 1\ndirect\n0.500000 -0.000000 0.666956 Ti\n-0.000000 0.500000 0.333044 Ti\n0.166327 0.833673 -0.000000 Si\n0.155731 0.316536 0.666614 Si\n0.683465 0.844270 0.333386 Si\n0.833673 0.166327 -0.000000 Si\n0.844270 0.683465 0.666614 Si\n0.316536 0.155731 0.333386 Si\n0.500000 0.500000 -0.000000 W\n",
"nsites": 9,
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"elements": [
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"Si",
"W"
],
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"density": 5.86468948472955,
"density_atomic": 0.07093753454718509,
"volume": 126.87218490816768,
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"formula_full": "Ti2 Si6 W1",
"formula_reduced": "Ti2Si6W",
"formula_anonymous": "AB2C6",
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"spacegroup": 21
},
{
"id": "jvasp-112182",
"created_at": "2022-09-04T14:38:41.953865Z",
"updated_at": "2022-09-04T14:38:41.953887Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.225863 0.138091 0.360918\n0.881066 4.121010 0.202062\n0.203288 0.216112 12.927102\nCd H C O\n1 14 9 4\ndirect\n0.063111 0.991661 0.829569 Cd\n0.266786 0.029633 0.429324 H\n0.810611 0.390157 0.162751 H\n0.823044 0.050575 0.089160 H\n0.793041 0.130000 0.337473 H\n0.865514 0.749733 0.279835 H\n0.359928 0.639621 0.377248 H\n0.776427 0.880980 0.521675 H\n0.581152 0.659203 0.018593 H\n0.220552 0.624549 0.093527 H\n0.269626 0.322700 0.255315 H\n0.331496 0.947583 0.195816 H\n0.239483 0.769304 0.604027 H\n0.376843 0.360501 0.563806 H\n0.876216 0.486516 0.471080 H\n0.355047 0.333717 0.961977 C\n0.446757 0.481686 0.053908 C\n0.655887 0.252296 0.131181 C\n0.461011 0.118294 0.222826 C\n0.670390 0.690469 0.495042 C\n0.471900 0.827729 0.402749 C\n0.457289 0.573460 0.585896 C\n0.634629 0.477779 0.683463 C\n0.669443 0.953515 0.310334 C\n0.533343 0.072176 0.924087 O\n0.549563 0.650058 0.763121 O\n0.872955 0.222033 0.680740 O\n0.087271 0.474970 0.921898 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.222229581137572,
"density_atomic": 0.1254829434195833,
"volume": 223.13789617107614,
"volume_molar": 4.799170784401734,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.479579419642857,
"spacegroup": 1
},
{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1339501387616844,
"density_atomic": 0.1204980560043527,
"volume": 232.36889397608678,
"volume_molar": 4.997707813462538,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.479605848214286,
"spacegroup": 1
},
{
"id": "jvasp-101961",
"created_at": "2022-09-04T14:36:55.041210Z",
"updated_at": "2022-09-04T14:36:55.041228Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.022758 0.104233 0.428257\n1.073276 4.187673 0.294830\n0.058064 -0.055964 13.365775\nCd H C O\n1 14 9 4\ndirect\n0.502744 0.972637 0.831660 Cd\n0.472249 0.936414 0.436277 H\n0.886899 0.129446 0.177975 H\n0.509300 0.141526 0.121314 H\n0.709757 0.774129 0.277757 H\n0.790246 0.409144 0.348285 H\n0.100783 0.926614 0.380521 H\n0.509527 0.386330 0.515662 H\n0.942956 0.621402 0.084856 H\n0.509255 0.715144 0.053192 H\n0.204286 0.656971 0.212390 H\n0.285215 0.290686 0.282142 H\n0.124452 0.978343 0.587253 H\n0.796543 0.787137 0.591647 H\n0.109941 0.401500 0.472504 H\n0.863690 0.335540 0.970647 C\n0.738735 0.518171 0.066670 C\n0.647231 0.292365 0.152819 C\n0.411809 0.462866 0.242338 C\n0.264636 0.552227 0.495077 C\n0.344141 0.772919 0.406886 C\n0.079483 0.739004 0.588447 C\n0.188900 0.582028 0.689277 C\n0.583048 0.602504 0.317797 C\n0.134039 0.098785 0.971659 O\n0.080197 0.754333 0.767995 O\n0.390308 0.300475 0.691644 O\n0.686958 0.414828 0.894135 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.217608793726763,
"density_atomic": 0.1252220207812807,
"volume": 223.60284417471794,
"volume_molar": 4.809170721273205,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-117873",
"created_at": "2022-09-04T14:38:54.170451Z",
"updated_at": "2022-09-04T14:38:54.170475Z",
"structure_string": "C1 N1 Cl1\n1.0\n3.912672 0.000000 -0.000000\n-1.956336 3.388474 0.000000\n-0.000000 -0.000000 2.726418\nC N Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 C\n0.666666 0.333333 0.000000 N\n0.333332 0.666667 0.000000 Cl\n",
"nsites": 3,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 2.8238725789564385,
"density_atomic": 0.08299486337159044,
"volume": 36.146815334440504,
"volume_molar": 7.25604033232424,
"formula_full": "C1 N1 Cl1",
"formula_reduced": "CNCl",
"formula_anonymous": "ABC",
"energy_above_hull": 4.480279105833333,
"spacegroup": 187
},
{
"id": "jvasp-119608",
"created_at": "2022-09-04T14:38:50.149408Z",
"updated_at": "2022-09-04T14:38:50.149438Z",
"structure_string": "Pr1 P12 Os4\n1.0\n6.672675 0.000000 -2.359147\n-3.336337 5.778706 -2.359147\n0.000000 0.000000 7.077441\nPr P Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.143190 0.356444 0.499635 P\n0.856809 0.643556 0.500364 P\n0.143190 0.643556 0.786746 P\n0.856809 0.356444 0.213253 P\n0.500365 0.856810 0.643555 P\n0.499634 0.143191 0.356444 P\n0.213253 0.856810 0.356444 P\n0.356444 0.499635 0.143190 P\n0.643555 0.500366 0.856809 P\n0.643555 0.786747 0.143190 P\n0.356444 0.213254 0.856809 P\n0.786746 0.143191 0.643555 P\n-0.000000 0.500000 -0.000000 Os\n-0.000000 -0.000000 0.500000 Os\n0.500000 -0.000000 -0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Pr",
"P",
"Os"
],
"chemical_system": "Os-P-Pr",
"density": 7.748998555586485,
"density_atomic": 0.062293408034453324,
"volume": 272.9020700006912,
"volume_molar": 9.667380466114915,
"formula_full": "Pr1 P12 Os4",
"formula_reduced": "Pr(P3Os)4",
"formula_anonymous": "AB4C12",
"energy_above_hull": 4.480687402941177,
"spacegroup": 204
},
{
"id": "jvasp-109019",
"created_at": "2022-09-04T14:37:47.264829Z",
"updated_at": "2022-09-04T14:37:47.264851Z",
"structure_string": "Al2 Tc6\n1.0\n5.413882 -0.000000 0.000000\n-2.706941 4.688559 0.000000\n-0.000000 -0.000000 4.536912\nAl Tc\n2 6\ndirect\n0.333333 0.666667 0.750000 Al\n0.666666 0.333333 0.250000 Al\n0.170774 0.341549 0.250000 Tc\n0.658451 0.829226 0.250000 Tc\n0.170774 0.829226 0.250000 Tc\n0.829226 0.658451 0.750000 Tc\n0.341549 0.170774 0.750000 Tc\n0.829226 0.170774 0.750000 Tc\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Tc"
],
"chemical_system": "Al-Tc",
"density": 9.256581320566921,
"density_atomic": 0.06946746648575604,
"volume": 115.16182185282892,
"volume_molar": 8.669008767197248,
"formula_full": "Al2 Tc6",
"formula_reduced": "AlTc3",
"formula_anonymous": "AB3",
"energy_above_hull": 4.480836825,
"spacegroup": 194
},
{
"id": "jvasp-103981",
"created_at": "2022-09-04T14:37:09.726542Z",
"updated_at": "2022-09-04T14:37:09.726578Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.950046 0.107478 0.569214\n1.156631 4.384021 0.165822\n0.045335 0.076126 12.803862\nCd H C O\n1 14 9 4\ndirect\n0.884156 0.501441 0.166231 Cd\n0.890091 0.080028 0.605938 H\n0.426141 0.492643 0.837430 H\n0.042187 0.408254 0.899902 H\n0.313207 0.521575 0.646070 H\n0.881857 0.543495 0.707408 H\n0.895257 0.406591 0.527604 H\n0.545248 0.875770 0.555616 H\n0.687422 0.851857 0.893647 H\n0.125674 0.918974 0.017006 H\n0.537279 0.002717 0.724404 H\n0.105319 -0.001943 0.775476 H\n0.540134 0.649050 0.399132 H\n0.088680 0.753283 0.447549 H\n0.538693 0.187518 0.468458 H\n0.615224 0.154151 0.018893 C\n0.533255 0.073751 0.927198 C\n0.308423 0.300815 0.857887 C\n0.275661 0.151510 0.756103 C\n0.379446 0.039850 0.505368 C\n0.054268 0.230644 0.575841 C\n0.310780 0.847868 0.418891 C\n0.228234 0.011448 0.316049 C\n0.130395 0.381863 0.671426 C\n0.897787 0.957171 0.065718 O\n0.364769 0.874163 0.228988 O\n0.010642 0.282353 0.320176 O\n0.465488 0.408131 0.073417 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
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"density": 2.253702119964181,
"density_atomic": 0.12726010759846548,
"volume": 220.02181617154022,
"volume_molar": 4.7321512401994985,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-112183",
"created_at": "2022-09-04T14:38:46.122268Z",
"updated_at": "2022-09-04T14:38:46.122282Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.988001 0.054911 0.806480\n0.787536 4.336349 0.360532\n0.232934 0.308282 13.881708\nCd H C O\n1 14 9 4\ndirect\n0.187647 0.340570 0.171143 Cd\n0.663120 0.533267 0.612429 H\n0.116769 0.027602 0.883399 H\n0.736907 0.079721 0.837001 H\n0.480561 0.028462 0.702990 H\n0.091152 0.100157 0.661032 H\n0.272584 0.613635 0.571144 H\n0.846464 0.996069 0.517909 H\n-0.003237 0.514811 0.969414 H\n0.629461 0.558758 0.920609 H\n0.340662 0.534200 0.793340 H\n0.960059 0.591395 0.747561 H\n0.892292 0.509522 0.425021 H\n0.505276 0.696712 0.385126 H\n0.436356 0.128693 0.488548 H\n0.576506 0.853609 0.034451 C\n0.794364 0.692192 0.944946 C\n0.944322 0.902140 0.859169 C\n0.136775 0.715811 0.770545 C\n0.622650 0.919233 0.502618 C\n0.464309 0.724822 0.592058 C\n0.728780 0.733356 0.411250 C\n0.799365 0.134475 0.279016 C\n0.293205 0.912646 0.681881 C\n0.441932 0.137831 0.023147 O\n0.487880 0.233231 0.303142 O\n0.948459 0.881432 0.328703 O\n0.534173 0.699924 0.119084 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.079932831161927,
"density_atomic": 0.11744785326618705,
"volume": 238.4036763663958,
"volume_molar": 5.127501774214004,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-101962",
"created_at": "2022-09-04T14:36:56.198411Z",
"updated_at": "2022-09-04T14:36:56.198433Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.065714 0.112645 0.006373\n1.661212 4.600241 0.421554\n-0.196405 -0.084424 11.801700\nCd H C O\n1 14 9 4\ndirect\n0.081011 0.991636 0.166704 Cd\n0.152708 0.674753 0.628172 H\n0.584718 0.420846 0.754432 H\n0.899389 0.555706 0.802519 H\n0.625172 0.004419 0.660717 H\n0.181719 0.230868 0.672875 H\n0.014757 -0.002148 0.535911 H\n0.763248 0.533944 0.547470 H\n0.885331 0.171147 0.940510 H\n0.913491 0.594420 0.019503 H\n0.099707 0.871349 0.818425 H\n0.426147 0.005107 0.861060 H\n0.354953 0.336684 0.458788 H\n0.122187 0.682690 0.382386 H\n0.601651 0.859820 0.454870 H\n0.431675 0.398952 0.017416 C\n0.662108 0.381327 0.933594 C\n0.634358 0.553095 0.820175 C\n0.366304 0.866714 0.800479 C\n0.522993 0.692594 0.502020 C\n0.244636 0.840608 0.586259 C\n0.383823 0.533352 0.416423 C\n0.626080 0.445962 0.318484 C\n0.362233 -0.000626 0.678208 C\n0.127230 0.651850 0.023320 O\n0.598362 0.633332 0.234091 O\n0.860035 0.187132 0.326032 O\n0.480486 0.189615 0.100409 O\n",
"nsites": 28,
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],
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"density_atomic": 0.12805143846224118,
"volume": 218.66212778434678,
"volume_molar": 4.702907544280155,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.481590133928571,
"spacegroup": 1
},
{
"id": "jvasp-36064",
"created_at": "2022-09-04T14:37:17.401569Z",
"updated_at": "2022-09-04T14:37:17.401590Z",
"structure_string": "Sm2 Mn12 P7\n1.0\n0.000000 9.332538 0.000552\n3.645639 0.000000 0.000000\n0.000000 -4.665617 -8.082270\nSm Mn P\n2 12 7\ndirect\n0.666664 0.500000 0.333332 Sm\n0.333332 0.000000 0.666667 Sm\n0.895228 0.500000 0.121921 Mn\n0.226690 0.500000 0.104770 Mn\n0.878082 0.500000 0.773309 Mn\n0.392951 0.500000 0.437165 Mn\n0.044212 0.500000 0.607048 Mn\n0.562837 0.500000 0.955788 Mn\n0.155159 0.000000 0.274699 Mn\n0.119539 0.000000 0.844838 Mn\n0.952133 0.000000 0.375542 Mn\n0.423408 0.000000 0.047868 Mn\n0.624459 0.000000 0.576594 Mn\n0.725305 0.000000 0.880463 Mn\n0.408273 0.000000 0.291825 P\n0.279756 0.500000 0.875619 P\n0.124381 0.500000 0.404137 P\n0.595863 0.500000 0.720245 P\n0.000001 0.000000 -0.000000 P\n0.883550 0.000000 0.591725 P\n0.708180 0.000000 0.116454 P\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Mn-P-Sm",
"density": 7.106523116557522,
"density_atomic": 0.07637080008990174,
"volume": 274.97420447709516,
"volume_molar": 7.885396974905187,
"formula_full": "Sm2 Mn12 P7",
"formula_reduced": "Sm2Mn12P7",
"formula_anonymous": "A2B7C12",
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"spacegroup": 174
},
{
"id": "jvasp-104024",
"created_at": "2022-09-04T14:37:02.967353Z",
"updated_at": "2022-09-04T14:37:02.967386Z",
"structure_string": "H32 C16 O10\n1.0\n5.653373 0.000000 -0.456723\n0.000000 7.821754 0.000000\n0.081289 0.000000 9.950165\nH C O\n32 16 10\ndirect\n0.347101 0.126258 0.154452 H\n0.379641 0.193199 0.888228 H\n0.620359 0.693198 0.111773 H\n0.925197 0.511490 0.070439 H\n0.225511 0.765768 0.010208 H\n0.774489 0.265769 0.989793 H\n0.157082 0.986412 0.617624 H\n0.842918 0.486412 0.382376 H\n0.291406 0.936198 0.464167 H\n0.708594 0.436199 0.535834 H\n0.094914 0.788111 0.534404 H\n0.905086 0.288111 0.465596 H\n0.782938 0.868438 0.742574 H\n0.217062 0.368438 0.257427 H\n0.708927 -0.017146 0.591319 H\n0.291073 0.482854 0.408682 H\n0.074803 0.011490 0.929562 H\n0.431565 0.534158 0.259643 H\n0.652899 0.626258 0.845549 H\n0.552452 0.935145 0.004178 H\n0.447548 0.435145 0.995822 H\n0.568435 0.034159 0.740358 H\n0.007256 0.078465 0.144511 H\n0.992743 0.578464 0.855490 H\n0.075709 0.792846 0.237329 H\n0.727281 0.782630 0.385567 H\n0.272718 0.282630 0.614433 H\n0.853839 -0.008344 0.372250 H\n0.146161 0.491656 0.627751 H\n0.489709 0.195706 0.416698 H\n0.510290 0.695706 0.583302 H\n0.924291 0.292846 0.762672 H\n0.559952 0.302667 0.359352 C\n0.440048 0.802667 0.640648 C\n0.233193 0.883964 0.558764 C\n0.636582 0.928925 0.681695 C\n0.766807 0.383964 0.441237 C\n0.243563 0.388792 0.683166 C\n0.363418 0.428925 0.318305 C\n0.756437 0.888792 0.316834 C\n0.094834 0.472192 0.903888 C\n0.894564 0.827574 0.200062 C\n0.905165 0.972192 0.096112 C\n0.343448 0.538348 0.945607 C\n0.656551 0.038348 0.054394 C\n0.467035 0.591712 0.819703 C\n0.532965 0.091712 0.180298 C\n0.105435 0.327574 0.799938 C\n0.209387 0.174541 0.857952 O\n0.790612 0.674541 0.142049 O\n0.980356 0.411125 0.018612 O\n0.019644 0.911125 0.981389 O\n0.477075 0.447693 0.730220 O\n0.659319 0.173685 0.958269 O\n0.522924 0.947693 0.269781 O\n0.660467 0.229977 0.240323 O\n0.340680 0.673685 0.041732 O\n0.339533 0.729976 0.759678 O\n",
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"elements": [
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],
"chemical_system": "C-H-O",
"density": 1.4498585728759183,
"density_atomic": 0.13173445406697404,
"volume": 440.2796550894172,
"volume_molar": 4.5714242357115875,
"formula_full": "H32 C16 O10",
"formula_reduced": "H16C8O5",
"formula_anonymous": "A5B8C16",
"energy_above_hull": 4.482094741379311,
"spacegroup": 4
}
]
}