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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-nsites&page=904",
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"results": [
{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Hg",
"S",
"Br"
],
"chemical_system": "Br-Cu-Hg-S",
"density": 6.370738869160806,
"density_atomic": 0.04080295261009333,
"volume": 392.12848523227007,
"volume_molar": 14.759080837964449,
"formula_full": "Cu4 Hg4 S4 Br4",
"formula_reduced": "CuHgSBr",
"formula_anonymous": "ABCD",
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"spacegroup": 51
},
{
"id": "jvasp-9799",
"created_at": "2022-09-04T14:37:34.082839Z",
"updated_at": "2022-09-04T14:37:34.082863Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.221909 0.046865 -0.268941\n1.489733 8.438521 -0.104295\n0.781796 1.550016 9.433000\nCa Sn O\n4 4 8\ndirect\n0.791818 0.930421 0.686743 Ca\n0.212330 0.089660 0.285043 Ca\n0.167047 0.179907 0.918325 Ca\n0.837104 0.840173 0.053463 Ca\n0.406942 0.700277 0.420566 Sn\n0.465564 0.581234 0.825606 Sn\n0.538586 0.438856 0.146199 Sn\n0.597213 0.319810 0.551233 Sn\n0.619790 0.274899 0.336418 O\n0.416913 0.679826 0.191415 O\n0.587237 0.340265 0.780387 O\n0.384373 0.745179 0.635385 O\n0.820494 0.873661 0.381297 O\n0.297987 0.919215 0.877652 O\n0.183664 0.146424 0.590514 O\n0.706165 0.100865 0.094137 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 4.921734208059793,
"density_atomic": 0.062141356099029786,
"volume": 257.4774836664662,
"volume_molar": 9.691035307312877,
"formula_full": "Ca4 Sn4 O8",
"formula_reduced": "CaSnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6639692416666664,
"spacegroup": 12
},
{
"id": "jvasp-50894",
"created_at": "2022-09-04T14:37:08.983032Z",
"updated_at": "2022-09-04T14:37:08.983053Z",
"structure_string": "Ho4 Ti2 O10\n1.0\n5.866088 2.620344 -0.056044\n-5.866088 2.620344 0.056044\n-2.982340 0.000000 6.825743\nHo Ti O\n4 2 10\ndirect\n0.339139 0.623508 0.733832 Ho\n0.376491 0.660859 0.233832 Ho\n0.623508 0.339139 0.766168 Ho\n0.660859 0.376491 0.266168 Ho\n-0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.009347 0.673189 0.636727 O\n0.326809 0.990651 0.136727 O\n0.609841 0.759468 0.537091 O\n0.162460 0.162460 0.750000 O\n0.759468 0.609841 0.962908 O\n0.240531 0.390157 0.037091 O\n0.837539 0.837539 0.250000 O\n0.390157 0.240531 0.462908 O\n0.673189 0.009347 0.863272 O\n0.990651 0.326810 0.363272 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ho",
"Ti",
"O"
],
"chemical_system": "Ho-O-Ti",
"density": 7.27466938715424,
"density_atomic": 0.07656845049380823,
"volume": 208.96335105140795,
"volume_molar": 7.8650419607054545,
"formula_full": "Ho4 Ti2 O10",
"formula_reduced": "Ho2TiO5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 2.2684671208333334,
"spacegroup": 15
},
{
"id": "jvasp-54642",
"created_at": "2022-09-04T14:37:09.010896Z",
"updated_at": "2022-09-04T14:37:09.010916Z",
"structure_string": "Tb12 Ni4\n1.0\n6.275412 -0.000000 0.000000\n0.000000 6.807285 0.000000\n0.000000 0.000000 9.561384\nTb Ni\n12 4\ndirect\n0.141447 0.031423 0.250000 Tb\n0.641447 0.468577 0.750000 Tb\n0.323913 0.820907 0.565036 Tb\n0.676087 0.179092 0.434963 Tb\n0.358553 0.531422 0.250000 Tb\n0.858553 0.968577 0.750000 Tb\n0.823912 0.679091 0.065036 Tb\n0.676087 0.179092 0.065036 Tb\n0.323913 0.820907 0.934963 Tb\n0.823912 0.679091 0.434963 Tb\n0.176087 0.320908 0.934963 Tb\n0.176087 0.320908 0.565036 Tb\n0.560396 0.888995 0.250000 Ni\n0.060396 0.611004 0.750000 Ni\n0.439603 0.111004 0.750000 Ni\n0.939603 0.388995 0.250000 Ni\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Ni"
],
"chemical_system": "Ni-Tb",
"density": 8.707767988382205,
"density_atomic": 0.0391726583464895,
"volume": 408.4481542834546,
"volume_molar": 15.373326739107254,
"formula_full": "Tb12 Ni4",
"formula_reduced": "Tb3Ni",
"formula_anonymous": "AB3",
"energy_above_hull": 1.2599719,
"spacegroup": 62
},
{
"id": "jvasp-56040",
"created_at": "2022-09-04T14:37:16.449463Z",
"updated_at": "2022-09-04T14:37:16.449491Z",
"structure_string": "Tl2 Sn4 Br10\n1.0\n7.461871 0.000000 -3.753848\n-1.888451 7.218954 -3.753848\n-0.021749 -0.028170 9.250020\nTl Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Tl\n0.750000 0.750000 0.499999 Tl\n0.671390 0.828609 -0.000001 Sn\n0.828609 0.328610 -0.000000 Sn\n0.171389 0.671390 -0.000000 Sn\n0.328610 0.171389 -0.000000 Sn\n0.018321 0.203035 0.721356 Br\n0.203035 0.703035 0.721355 Br\n0.500000 0.500000 -0.000000 Br\n0.518321 0.018322 0.721356 Br\n0.981678 0.796964 0.278643 Br\n0.703035 0.518321 0.721355 Br\n0.796965 0.296965 0.278644 Br\n0.481678 0.981678 0.278644 Br\n0.000000 0.000000 0.000000 Br\n0.296965 0.481678 0.278644 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Br"
],
"chemical_system": "Br-Sn-Tl",
"density": 5.625420823873233,
"density_atomic": 0.03221313475788151,
"volume": 496.6918035223293,
"volume_molar": 18.694674719685814,
"formula_full": "Tl2 Sn4 Br10",
"formula_reduced": "TlSn2Br5",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-9516",
"created_at": "2022-09-04T14:37:15.774937Z",
"updated_at": "2022-09-04T14:37:15.774967Z",
"structure_string": "Zn2 Fe2 P2 O10\n1.0\n5.148941 -0.239037 -0.151130\n-0.907486 5.501986 0.131297\n-2.047597 -2.154808 6.287172\nZn Fe P O\n2 2 2 10\ndirect\n0.274505 0.164772 0.785523 Zn\n0.733990 0.825066 0.243622 Zn\n0.004259 0.494905 0.514549 Fe\n0.004244 0.494931 0.014549 Fe\n0.669418 0.846638 0.748590 P\n0.339079 0.143207 0.280515 P\n0.742659 0.720458 0.926216 O\n0.906207 0.864188 0.651088 O\n0.265833 0.269410 0.102902 O\n0.102282 0.125660 0.378013 O\n0.627841 0.290396 0.463865 O\n0.353953 0.865196 0.179562 O\n0.380661 0.699434 0.565239 O\n0.654541 0.124652 0.849532 O\n0.885470 0.536058 0.251994 O\n0.123031 0.453777 0.777110 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zn",
"density": 4.375292720561643,
"density_atomic": 0.09076940257914815,
"volume": 176.27085279148432,
"volume_molar": 6.634549296222234,
"formula_full": "Zn2 Fe2 P2 O10",
"formula_reduced": "ZnFePO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2296548625,
"spacegroup": 2
},
{
"id": "jvasp-59615",
"created_at": "2022-09-04T14:37:15.760508Z",
"updated_at": "2022-09-04T14:37:15.760526Z",
"structure_string": "Mn12 P4\n1.0\n4.192648 0.000000 1.488462\n2.096326 6.304891 0.744223\n-0.013036 0.000009 6.685801\nMn P\n12 4\ndirect\n0.341367 0.676073 0.616780 Mn\n0.041854 0.616780 0.323927 Mn\n0.982561 0.383220 0.676072 Mn\n0.634220 0.323927 0.383219 Mn\n0.930553 0.047184 0.607349 Mn\n0.462097 0.607350 0.952815 Mn\n0.022263 0.392650 0.047184 Mn\n0.585088 0.952816 0.392650 Mn\n0.132261 0.976879 0.186976 Mn\n0.680764 0.186977 0.023121 Mn\n0.890862 0.813023 0.976878 Mn\n0.296115 0.023121 0.813023 Mn\n0.203271 0.250347 0.330723 P\n0.466005 0.330723 0.749652 P\n0.546382 0.669277 0.250347 P\n0.784342 0.749653 0.669276 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Mn",
"P"
],
"chemical_system": "Mn-P",
"density": 7.353176303180815,
"density_atomic": 0.09046905028282552,
"volume": 176.85606237691886,
"volume_molar": 6.65657563683216,
"formula_full": "Mn12 P4",
"formula_reduced": "Mn3P",
"formula_anonymous": "AB3",
"energy_above_hull": 3.8342618060344815,
"spacegroup": 82
},
{
"id": "jvasp-52334",
"created_at": "2022-09-04T14:37:09.021180Z",
"updated_at": "2022-09-04T14:37:09.021201Z",
"structure_string": "Sb6 O8 F2\n1.0\n0.000000 5.504169 -0.263535\n5.134264 0.000000 0.000000\n0.000000 0.053430 -9.350769\nSb O F\n6 8 2\ndirect\n0.146049 0.720433 0.814976 Sb\n0.646049 0.279566 0.814977 Sb\n0.250000 0.197159 0.500000 Sb\n0.750000 0.802840 0.500000 Sb\n0.353951 0.720433 0.185024 Sb\n0.853951 0.279566 0.185024 Sb\n0.462103 0.574779 0.734236 O\n0.962103 0.425220 0.734236 O\n0.078822 0.904326 0.619579 O\n0.578822 0.095673 0.619579 O\n0.421178 0.904326 0.380422 O\n0.921179 0.095673 0.380422 O\n0.037897 0.574779 0.265764 O\n0.537897 0.425220 0.265765 O\n0.250000 0.415850 0.000000 F\n0.750000 0.584149 0.000000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sb",
"O",
"F"
],
"chemical_system": "F-O-Sb",
"density": 5.635417942886425,
"density_atomic": 0.060564973120059616,
"volume": 264.17909850769286,
"volume_molar": 9.943273231645202,
"formula_full": "Sb6 O8 F2",
"formula_reduced": "Sb3O4F",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.8831640728125,
"spacegroup": 13
},
{
"id": "jvasp-9510",
"created_at": "2022-09-04T14:37:09.057001Z",
"updated_at": "2022-09-04T14:37:09.057021Z",
"structure_string": "Mg2 Fe2 P2 O10\n1.0\n5.325459 0.040586 -0.008478\n-1.033583 5.232879 0.047639\n-1.777667 -2.123690 6.279611\nMg Fe P O\n2 2 2 10\ndirect\n0.384875 0.238426 0.809213 Mg\n0.757121 0.887788 0.319070 Mg\n-0.003263 0.508671 0.510273 Fe\n0.014689 0.484239 0.011628 Fe\n0.637361 0.827079 0.756097 P\n0.342970 0.130639 0.256960 P\n0.657682 0.604375 0.863165 O\n0.803642 0.809671 0.601803 O\n0.308613 0.284845 0.092218 O\n0.127104 0.154879 0.369545 O\n0.631622 0.233137 0.422997 O\n0.336265 0.835550 0.149080 O\n0.339865 0.816513 0.637082 O\n0.730080 0.109364 0.923992 O\n0.914770 0.579348 0.258609 O\n0.084591 0.414227 0.751135 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Mg-O-P",
"density": 3.612597252040684,
"density_atomic": 0.09106522573825424,
"volume": 175.69824123632296,
"volume_molar": 6.612997125059833,
"formula_full": "Mg2 Fe2 P2 O10",
"formula_reduced": "MgFePO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.28888219375,
"spacegroup": 1
},
{
"id": "jvasp-12966",
"created_at": "2022-09-04T14:37:09.079041Z",
"updated_at": "2022-09-04T14:37:09.079061Z",
"structure_string": "Tl10 Se4 Br2\n1.0\n7.609811 -0.000000 -4.244614\n-2.367568 7.232140 -4.244614\n0.033902 0.046769 9.004580\nTl Se Br\n10 4 2\ndirect\n0.207106 0.002298 0.709404 Tl\n0.002297 0.502298 0.709404 Tl\n0.707106 0.207106 0.709404 Tl\n-0.002298 0.497703 0.290597 Tl\n0.502297 0.707106 0.709404 Tl\n0.792894 -0.002298 0.290597 Tl\n0.497702 0.292894 0.290597 Tl\n0.292894 0.792894 0.290597 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.657360 0.157360 0.000000 Se\n0.842640 0.657360 0.000001 Se\n0.157360 0.342640 0.000000 Se\n0.342640 0.842640 0.000000 Se\n0.750000 0.750000 0.500001 Br\n0.250000 0.250000 0.500000 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Se-Tl",
"density": 8.39104909367722,
"density_atomic": 0.03209046865360442,
"volume": 498.5904123965753,
"volume_molar": 18.766135281491408,
"formula_full": "Tl10 Se4 Br2",
"formula_reduced": "Tl5Se2Br",
"formula_anonymous": "AB2C5",
"energy_above_hull": 0.0,
"spacegroup": 140
},
{
"id": "jvasp-101906",
"created_at": "2022-09-04T14:37:08.770355Z",
"updated_at": "2022-09-04T14:37:08.770371Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.885842 0.207391 -0.089895\n1.446823 4.436020 0.287816\n-0.666265 0.015568 8.326923\nZn H C O\n1 6 5 4\ndirect\n0.966844 0.738697 0.754514 Zn\n-0.002822 0.366586 0.370063 H\n0.447870 0.351169 0.439564 H\n0.283491 0.907346 0.206283 H\n0.093058 0.456514 0.084884 H\n0.728406 0.907672 0.274477 H\n0.537846 0.448838 0.145649 H\n0.322547 -0.011763 0.537953 C\n0.287794 0.210376 0.395849 C\n0.435067 0.055957 0.245591 C\n0.383624 0.299530 0.109128 C\n0.511910 0.186592 0.950588 C\n0.064015 0.061696 0.627419 O\n0.610495 0.740121 0.564913 O\n0.739468 0.909473 0.950143 O\n0.407674 0.370628 0.823421 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.307160727125354,
"density_atomic": 0.1137063660763042,
"volume": 140.713317575051,
"volume_molar": 5.29622128277212,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.145520274999999,
"spacegroup": 1
},
{
"id": "jvasp-9792",
"created_at": "2022-09-04T14:37:15.507391Z",
"updated_at": "2022-09-04T14:37:15.507416Z",
"structure_string": "Ca2 Ti2 Si2 O10\n1.0\n5.324764 0.003569 -1.330239\n-1.900160 4.974185 -1.330239\n-0.000728 -0.001058 7.082264\nCa Ti Si O\n2 2 2 10\ndirect\n0.170308 0.829690 0.749999 Ca\n0.829690 0.170309 0.249999 Ca\n0.499999 0.499999 0.499999 Ti\n0.500000 0.500000 -0.000000 Ti\n0.181120 0.818879 0.249999 Si\n0.818879 0.181120 0.749999 Si\n0.184971 0.609541 0.382913 O\n0.390458 0.815028 0.117086 O\n0.815027 0.390458 0.617086 O\n0.609541 0.184971 0.882913 O\n0.879585 0.750559 0.087968 O\n0.249440 0.120414 0.412030 O\n0.429227 0.570772 0.749999 O\n0.570772 0.429227 0.249999 O\n0.750559 0.879585 0.587968 O\n0.120414 0.249440 0.912030 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Ti",
"density": 3.4699656828899017,
"density_atomic": 0.08528036844607594,
"volume": 187.61645020468035,
"volume_molar": 7.0615792001507245,
"formula_full": "Ca2 Ti2 Si2 O10",
"formula_reduced": "CaTiSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2968218566666665,
"spacegroup": 15
}
]
}