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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=3525",
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"results": [
{
"id": "jvasp-18467",
"created_at": "2022-09-04T14:36:14.242526Z",
"updated_at": "2022-09-04T14:36:14.242540Z",
"structure_string": "K2 Mo1 Cl6\n1.0\n5.975362 0.000000 3.449876\n1.991787 5.633625 3.449876\n0.000000 0.000000 6.899754\nK Mo Cl\n2 1 6\ndirect\n0.750000 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Mo\n0.244770 0.755230 0.755231 Cl\n0.244770 0.755230 0.244770 Cl\n0.755230 0.244769 0.755231 Cl\n0.755230 0.244769 0.244770 Cl\n0.755231 0.755230 0.244770 Cl\n0.244770 0.244769 0.755230 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Mo",
"Cl"
],
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"density": 2.765738402833043,
"density_atomic": 0.03874866519787695,
"volume": 232.26606527063316,
"volume_molar": 15.541543764790005,
"formula_full": "K2 Mo1 Cl6",
"formula_reduced": "K2MoCl6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.4562884783333333,
"spacegroup": 225
},
{
"id": "jvasp-106489",
"created_at": "2022-09-04T14:36:56.101486Z",
"updated_at": "2022-09-04T14:36:56.101502Z",
"structure_string": "Al2 Pb6\n1.0\n6.870603 0.000000 0.000000\n-3.435302 5.950117 0.000000\n0.000000 0.000000 5.681605\nAl Pb\n2 6\ndirect\n0.666667 0.333334 0.250000 Al\n0.333334 0.666667 0.750001 Al\n0.830536 0.169464 0.750001 Pb\n0.338928 0.169464 0.750001 Pb\n0.830536 0.661072 0.750001 Pb\n0.169465 0.830536 0.250000 Pb\n0.661072 0.830536 0.250000 Pb\n0.169464 0.338928 0.250000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Pb"
],
"chemical_system": "Al-Pb",
"density": 9.273683682134688,
"density_atomic": 0.03444281108424992,
"volume": 232.26907874712512,
"volume_molar": 17.4844635801339,
"formula_full": "Al2 Pb6",
"formula_reduced": "AlPb3",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "jvasp-66108",
"created_at": "2022-09-04T14:36:02.639230Z",
"updated_at": "2022-09-04T14:36:02.639255Z",
"structure_string": "Ba4 Ru1 Br1\n1.0\n0.000000 4.879098 4.879098\n4.879098 0.000000 4.879098\n4.879098 4.879098 0.000000\nBa Ru Br\n4 1 1\ndirect\n0.122611 0.625797 0.625797 Ba\n0.625797 0.625797 0.625797 Ba\n0.625797 0.122611 0.625797 Ba\n0.625797 0.625797 0.122611 Ba\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"Br"
],
"chemical_system": "Ba-Br-Ru",
"density": 5.220247260995198,
"density_atomic": 0.025828704926520053,
"volume": 232.29968428805736,
"volume_molar": 23.315689954770697,
"formula_full": "Ba4 Ru1 Br1",
"formula_reduced": "Ba4RuBr",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.7353630808333333,
"spacegroup": 216
},
{
"id": "jvasp-38127",
"created_at": "2022-09-04T14:38:31.708842Z",
"updated_at": "2022-09-04T14:38:31.708865Z",
"structure_string": "Ca6 Sn2 N1 F1\n1.0\n-0.000000 4.879210 4.879210\n4.879210 -0.000000 4.879210\n4.879210 4.879210 -0.000000\nCa Sn N F\n6 2 1 1\ndirect\n0.241473 0.758526 0.758526 Ca\n0.241473 0.758526 0.241473 Ca\n0.758526 0.241473 0.758526 Ca\n0.758526 0.758526 0.241473 Ca\n0.241473 0.241473 0.758526 Ca\n0.758526 0.241473 0.241473 Ca\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"N",
"F"
],
"chemical_system": "Ca-F-N-Sn",
"density": 3.651746405390147,
"density_atomic": 0.043044877182603594,
"volume": 232.31568201666187,
"volume_molar": 13.990377378597385,
"formula_full": "Ca6 Sn2 N1 F1",
"formula_reduced": "Ca6Sn2NF",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.24362194525,
"spacegroup": 225
},
{
"id": "jvasp-26131",
"created_at": "2022-09-04T14:37:39.433581Z",
"updated_at": "2022-09-04T14:37:39.433609Z",
"structure_string": "Ba3 Nb2 O8\n1.0\n5.656122 0.013032 5.693233\n2.355726 5.142222 5.693233\n0.020253 0.013032 8.025223\nBa Nb O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.800285 0.800284 0.800285 Ba\n0.199715 0.199715 0.199715 Ba\n0.405952 0.405952 0.405952 Nb\n0.594048 0.594047 0.594048 Nb\n0.267186 0.267185 0.770896 O\n0.770896 0.267185 0.267186 O\n0.267186 0.770895 0.267185 O\n0.732814 0.732814 0.229104 O\n0.229105 0.732814 0.732814 O\n0.732814 0.229104 0.732814 O\n0.319588 0.319588 0.319588 O\n0.680412 0.680411 0.680411 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 5.18742546018862,
"density_atomic": 0.05595459623452678,
"volume": 232.33122700970094,
"volume_molar": 10.76254886150718,
"formula_full": "Ba3 Nb2 O8",
"formula_reduced": "Ba3Nb2O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.5576688238461536,
"spacegroup": 166
},
{
"id": "jvasp-66508",
"created_at": "2022-09-04T14:36:13.781806Z",
"updated_at": "2022-09-04T14:36:13.781831Z",
"structure_string": "Ba4 Mn1 Tc1\n1.0\n-0.000000 4.879388 4.879388\n4.879388 -0.000000 4.879388\n4.879388 4.879388 -0.000000\nBa Mn Tc\n4 1 1\ndirect\n0.123597 0.625468 0.625468 Ba\n0.625468 0.625468 0.625468 Ba\n0.625468 0.123597 0.625468 Ba\n0.625468 0.625468 0.123597 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Tc"
],
"chemical_system": "Ba-Mn-Tc",
"density": 5.018943912549567,
"density_atomic": 0.025824099915035044,
"volume": 232.34110848938982,
"volume_molar": 23.319847660958942,
"formula_full": "Ba4 Mn1 Tc1",
"formula_reduced": "Ba4MnTc",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.8393004368965515,
"spacegroup": 216
},
{
"id": "jvasp-51765",
"created_at": "2022-09-04T14:37:03.995261Z",
"updated_at": "2022-09-04T14:37:03.995294Z",
"structure_string": "H8 Pd1 N2 Cl6\n1.0\n4.879412 4.879412 0.000000\n-0.000000 4.879412 4.879412\n4.879412 -0.000000 4.879412\nH Pd N Cl\n8 1 2 6\ndirect\n0.933839 0.688720 0.688720 H\n0.311280 0.311280 0.311280 H\n0.311280 0.066161 0.311280 H\n0.311280 0.311280 0.066161 H\n0.000000 0.000000 0.000000 H\n0.688720 0.688720 0.688720 H\n0.688720 0.933839 0.688720 H\n0.688720 0.688720 0.933839 H\n0.066161 0.311280 0.311280 Pd\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.759335 0.759335 0.240665 Cl\n0.240665 0.759335 0.759335 Cl\n0.240665 0.240665 0.759335 Cl\n0.240665 0.759335 0.240665 Cl\n0.759335 0.240665 0.240665 Cl\n0.759335 0.240665 0.759335 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"H",
"Pd",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pd",
"density": 2.5386792369594304,
"density_atomic": 0.07316720343577364,
"volume": 232.34453691977777,
"volume_molar": 8.230655918517167,
"formula_full": "H8 Pd1 N2 Cl6",
"formula_reduced": "H8Pd(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy_above_hull": 2.4095450944117647,
"spacegroup": 160
},
{
"id": "jvasp-42814",
"created_at": "2022-09-04T14:36:17.601499Z",
"updated_at": "2022-09-04T14:36:17.601532Z",
"structure_string": "Na3 Mn5 O12\n1.0\n0.000000 4.947551 -0.005481\n8.533273 0.000000 0.000000\n0.000000 -1.783857 -5.501386\nNa Mn O\n3 5 12\ndirect\n-0.000000 0.699995 0.500000 Na\n-0.000000 0.300005 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.823759 0.000000 Mn\n0.000000 0.176241 0.000000 Mn\n0.500000 0.660251 -0.000000 Mn\n0.500000 0.339748 -0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.297269 0.500000 0.800388 O\n0.248727 0.316450 0.190338 O\n0.771673 0.000000 0.829581 O\n0.248727 0.683550 0.190338 O\n0.751272 0.316450 0.809663 O\n0.702730 0.500000 0.199613 O\n0.731602 0.167273 0.179417 O\n0.751272 0.683550 0.809663 O\n0.228326 0.000000 0.170420 O\n0.731602 0.832727 0.179417 O\n0.268398 0.832727 0.820584 O\n0.268398 0.167273 0.820584 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.828230529958505,
"density_atomic": 0.08607875559460257,
"volume": 232.34536630840964,
"volume_molar": 6.996082504215023,
"formula_full": "Na3 Mn5 O12",
"formula_reduced": "Na3Mn5O12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 2.9434572603448275,
"spacegroup": 10
},
{
"id": "jvasp-49887",
"created_at": "2022-09-04T14:37:10.374716Z",
"updated_at": "2022-09-04T14:37:10.374753Z",
"structure_string": "Er6 Te2 Ru1\n1.0\n4.113171 -7.124222 0.000000\n4.113171 7.124222 -0.000000\n-0.000000 -0.000000 3.964634\nEr Te Ru\n6 2 1\ndirect\n-0.000000 0.608267 0.499999 Er\n0.238934 -0.000000 0.000000 Er\n-0.000000 0.238934 0.000000 Er\n0.608267 -0.000000 0.499999 Er\n0.391733 0.391733 0.499999 Er\n0.761065 0.761065 0.000000 Er\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.499999 Ru\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Er",
"Te",
"Ru"
],
"chemical_system": "Er-Ru-Te",
"density": 9.718170031450255,
"density_atomic": 0.038734254647151835,
"volume": 232.35247668982262,
"volume_molar": 15.54732578400812,
"formula_full": "Er6 Te2 Ru1",
"formula_reduced": "Er6Te2Ru",
"formula_anonymous": "AB2C6",
"energy_above_hull": 1.824847337037037,
"spacegroup": 189
},
{
"id": "jvasp-112863",
"created_at": "2022-09-04T14:38:44.313699Z",
"updated_at": "2022-09-04T14:38:44.313732Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.089879 -0.031422 0.640508\n0.675460 5.547082 2.486225\n0.029803 -0.204406 6.788365\nLi Ni P O\n2 2 4 14\ndirect\n0.973613 0.289039 0.171970 Li\n0.026387 0.710960 0.828030 Li\n0.360419 0.909444 0.223309 Ni\n0.639581 0.090555 0.776692 Ni\n0.404506 0.349841 0.343752 P\n0.595494 0.650158 0.656249 P\n0.868677 0.781963 0.240566 P\n0.131323 0.218036 0.759434 P\n0.581390 0.390994 0.805763 O\n0.784875 0.631875 0.477909 O\n0.311984 0.226191 0.215859 O\n0.418610 0.609005 0.194237 O\n0.040950 0.389452 0.863389 O\n0.037497 0.937885 0.256975 O\n0.959050 0.610547 0.136611 O\n0.383278 0.779590 0.546244 O\n0.688015 0.773809 0.784142 O\n0.215125 0.368124 0.522092 O\n0.665016 0.959059 0.132266 O\n0.334984 0.040941 0.867734 O\n0.616722 0.220409 0.453756 O\n0.962503 0.062114 0.743026 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.4242330388950166,
"density_atomic": 0.09468048331001781,
"volume": 232.36045308264977,
"volume_molar": 6.360487979641332,
"formula_full": "Li2 Ni2 P4 O14",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.5219189,
"spacegroup": 2
},
{
"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": [
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"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-117067",
"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.350511035292622,
"density_atomic": 0.09467412117244772,
"volume": 232.376067794992,
"volume_molar": 6.360915406894294,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.390803695402299,
"spacegroup": 2
}
]
}