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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=3847",
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"results": [
{
"id": "jvasp-118086",
"created_at": "2022-09-04T14:38:31.120850Z",
"updated_at": "2022-09-04T14:38:31.120889Z",
"structure_string": "Sc2 N1 Cl2\n1.0\n3.355864 0.000000 -0.000000\n-1.677932 2.906263 -0.000000\n0.000000 -0.000000 8.812628\nSc N Cl\n2 1 2\ndirect\n0.666667 0.333333 0.634614 Sc\n0.333334 0.666667 0.365386 Sc\n0.000000 0.000000 0.500000 N\n0.666667 0.333333 0.174191 Cl\n0.333334 0.666667 0.825809 Cl\n",
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{
"id": "jvasp-51721",
"created_at": "2022-09-04T14:38:10.247584Z",
"updated_at": "2022-09-04T14:38:10.247615Z",
"structure_string": "Rb2 H2 O2\n1.0\n0.000000 4.164277 -0.035168\n4.167365 0.000000 0.000000\n0.000000 -1.521652 -5.793460\nRb H O\n2 2 2\ndirect\n0.826945 0.749999 0.710749 Rb\n0.173056 0.250000 0.289251 Rb\n0.521764 0.749999 0.078572 H\n0.478238 0.250000 0.921428 H\n0.673507 0.749999 0.231308 O\n0.326495 0.250000 0.768692 O\n",
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"volume": 100.76307541965404,
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"formula_full": "Rb2 H2 O2",
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{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
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"elements": [
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"Zn",
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],
"chemical_system": "Br-K-Zn",
"density": 3.3773140845592944,
"density_atomic": 0.030734884924370227,
"volume": 455.50845674060605,
"volume_molar": 19.59382888473072,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
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"spacegroup": 4
},
{
"id": "jvasp-43149",
"created_at": "2022-09-04T14:36:44.842108Z",
"updated_at": "2022-09-04T14:36:44.842116Z",
"structure_string": "Li4 Si2 Ni2 O8\n1.0\n4.862989 0.000000 0.000000\n0.000000 5.275621 0.000000\n0.000000 0.000000 6.311904\nLi Si Ni O\n4 2 2 8\ndirect\n0.007739 0.671791 0.249332 Li\n0.507739 0.328209 0.250668 Li\n0.007739 0.671791 0.750667 Li\n0.507739 0.328209 0.749332 Li\n0.498052 0.836248 0.000000 Si\n0.998052 0.163752 0.500000 Si\n0.013633 0.188400 0.000000 Ni\n0.513633 0.811600 0.500000 Ni\n0.157577 0.836792 0.000000 O\n0.605827 0.134230 0.000000 O\n0.104718 0.314350 0.285556 O\n0.604718 0.685650 0.214444 O\n0.105826 0.865770 0.500000 O\n0.657577 0.163208 0.500000 O\n0.604718 0.685650 0.785555 O\n0.104718 0.314350 0.714444 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.3769605520673354,
"density_atomic": 0.09880586446515509,
"volume": 161.93370794951716,
"volume_molar": 6.0949223941295205,
"formula_full": "Li4 Si2 Ni2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 31
},
{
"id": "jvasp-101508",
"created_at": "2022-09-04T14:36:39.722580Z",
"updated_at": "2022-09-04T14:36:39.722607Z",
"structure_string": "Na3 Ga1 Br6\n1.0\n6.536070 0.000000 3.773602\n2.178690 6.162266 3.773602\n-0.000000 -0.000000 7.547204\nNa Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Ga\n0.761873 0.238127 0.238127 Br\n0.238127 0.238127 0.761872 Br\n0.238127 0.761873 0.761872 Br\n0.238127 0.761873 0.238127 Br\n0.761873 0.238127 0.761872 Br\n0.761873 0.761873 0.238126 Br\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Br-Ga-Na",
"density": 3.3765724627228737,
"density_atomic": 0.032897036376441285,
"volume": 303.9787501089718,
"volume_molar": 18.306028212050933,
"formula_full": "Na3 Ga1 Br6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-92189",
"created_at": "2022-09-04T14:35:51.636212Z",
"updated_at": "2022-09-04T14:35:51.636238Z",
"structure_string": "Mg3 C1 O4\n1.0\n4.183978 0.000000 -0.000000\n-0.000000 4.183978 0.000000\n0.000000 -0.000000 4.183978\nMg C O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.376319770532453,
"density_atomic": 0.1092249388292839,
"volume": 73.24334612357914,
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"formula_full": "Mg3 C1 O4",
"formula_reduced": "Mg3CO4",
"formula_anonymous": "AB3C4",
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"spacegroup": 221
},
{
"id": "jvasp-52793",
"created_at": "2022-09-04T14:35:43.966275Z",
"updated_at": "2022-09-04T14:35:43.966304Z",
"structure_string": "Mn2 P2 O8\n1.0\n-4.994958 0.049774 0.033184\n1.449670 4.863421 -0.010497\n-0.125788 -1.178794 -6.051149\nMn P O\n2 2 8\ndirect\n0.133186 0.732004 0.702128 Mn\n0.866814 0.267996 0.297873 Mn\n0.708493 0.145580 0.786169 P\n0.291508 0.854420 0.213832 P\n0.395678 0.077270 0.711958 O\n0.802443 0.882359 0.755809 O\n0.877009 0.347838 0.631225 O\n0.749918 0.316068 0.023314 O\n0.197557 0.117641 0.244193 O\n0.250083 0.683932 0.976687 O\n0.122992 0.652162 0.368777 O\n0.604322 0.922730 0.288043 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.376240316806313,
"density_atomic": 0.08137792620747668,
"volume": 147.46013518955326,
"volume_molar": 7.400214088334325,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.775481123563219,
"spacegroup": 2
},
{
"id": "jvasp-50824",
"created_at": "2022-09-04T14:36:18.992809Z",
"updated_at": "2022-09-04T14:36:18.992842Z",
"structure_string": "Sc2 Ti2 O7\n1.0\n3.204548 4.463327 0.023897\n-3.204548 4.463327 -0.023897\n-0.976300 0.000000 5.110382\nSc Ti O\n2 2 7\ndirect\n0.687461 0.687461 0.000000 Sc\n0.312540 0.312540 0.000000 Sc\n0.254780 0.745221 0.395786 Ti\n0.745221 0.254780 0.604213 Ti\n0.055791 0.597464 0.200433 O\n0.402536 0.944209 0.200433 O\n0.431927 0.568073 0.732642 O\n-0.000000 0.000000 0.500000 O\n0.568073 0.431928 0.267358 O\n0.597464 0.055791 0.799566 O\n0.944209 0.402536 0.799566 O\n",
"nsites": 11,
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"elements": [
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"Ti",
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],
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"density": 3.376102630827035,
"density_atomic": 0.07513902624412534,
"volume": 146.39529615756794,
"volume_molar": 8.01466436420692,
"formula_full": "Sc2 Ti2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
},
{
"id": "jvasp-51682",
"created_at": "2022-09-04T14:38:13.433712Z",
"updated_at": "2022-09-04T14:38:13.433729Z",
"structure_string": "Ce1 H3 C3 O6\n1.0\n5.354787 3.091588 1.362624\n-5.354787 3.091588 1.362624\n0.000000 -6.183175 1.362624\nCe H C O\n1 3 3 6\ndirect\n0.001132 0.001132 0.001132 Ce\n0.855499 0.370421 0.370421 H\n0.370421 0.370421 0.855500 H\n0.370421 0.855499 0.370421 H\n0.149785 0.609702 0.609702 C\n0.609702 0.609702 0.149785 C\n0.609702 0.149785 0.609702 C\n0.282600 0.881880 0.881880 O\n0.881880 0.881880 0.282600 O\n0.881880 0.282600 0.881880 O\n0.334884 0.590537 0.590537 O\n0.590537 0.590537 0.334884 O\n0.590537 0.334884 0.590537 O\n",
"nsites": 13,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Ce-H-O",
"density": 3.375953678339223,
"density_atomic": 0.09604887922560143,
"volume": 135.34775319413518,
"volume_molar": 6.269870932960167,
"formula_full": "Ce1 H3 C3 O6",
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"formula_anonymous": "AB3C3D6",
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{
"id": "jvasp-117839",
"created_at": "2022-09-04T14:38:47.531572Z",
"updated_at": "2022-09-04T14:38:47.531598Z",
"structure_string": "P2 Br2\n1.0\n7.644966 -0.271926 -2.916699\n4.320168 -4.637121 -2.009370\n1.930390 -3.292828 -4.178526\nP Br\n2 2\ndirect\n0.668282 0.834594 -0.018549 P\n0.549189 0.454436 0.218073 P\n0.901584 0.052071 0.102869 Br\n0.315786 0.142604 0.190837 Br\n",
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"volume": 109.07738651223542,
"volume_molar": 16.42198438274018,
"formula_full": "P2 Br2",
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"spacegroup": 4
},
{
"id": "jvasp-105628",
"created_at": "2022-09-04T14:35:52.459768Z",
"updated_at": "2022-09-04T14:35:52.459795Z",
"structure_string": "K3 Sc1 I6\n1.0\n7.473072 0.000000 4.314580\n2.491024 7.045680 4.314580\n0.000000 -0.000000 8.629161\nK Sc I\n3 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sc\n0.765674 0.234326 0.234326 I\n0.234325 0.234326 0.765674 I\n0.234325 0.765674 0.765675 I\n0.234325 0.765674 0.234326 I\n0.765674 0.234326 0.765675 I\n0.765674 0.765674 0.234326 I\n",
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"volume": 454.3501262456984,
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"formula_full": "K3 Sc1 I6",
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},
{
"id": "jvasp-21981",
"created_at": "2022-09-04T14:37:34.583814Z",
"updated_at": "2022-09-04T14:37:34.583837Z",
"structure_string": "K2 Ru2 O8\n1.0\n5.230154 -0.000001 -2.073187\n-0.821792 5.165187 -2.073188\n-0.057367 -0.067214 7.489083\nK Ru O\n2 2 8\ndirect\n0.625000 0.875001 0.250000 K\n0.374999 0.125001 0.750000 K\n0.125000 0.375000 0.250000 Ru\n0.874999 0.625001 0.749999 Ru\n0.273992 0.416369 0.094909 O\n0.678540 0.773993 0.594908 O\n0.916368 0.320919 0.594908 O\n0.820917 0.178541 0.094908 O\n0.179082 0.821461 0.905091 O\n0.083631 0.679083 0.405091 O\n0.321459 0.226009 0.405091 O\n0.726007 0.583632 0.905091 O\n",
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}
]
}