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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4096",
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"results": [
{
"id": "jvasp-36543",
"created_at": "2022-09-04T14:37:27.423720Z",
"updated_at": "2022-09-04T14:37:27.423747Z",
"structure_string": "C3 N1\n1.0\n-2.417037 -2.417037 0.000000\n-2.417037 0.000000 -2.417037\n-0.000000 -2.417037 -2.417037\nC N\n3 1\ndirect\n0.500001 0.500001 0.500001 C\n0.250000 0.250000 0.250000 C\n0.750001 0.750001 0.750001 C\n0.000000 0.000000 0.000000 N\n",
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{
"id": "jvasp-38244",
"created_at": "2022-09-04T14:35:43.028858Z",
"updated_at": "2022-09-04T14:35:43.028876Z",
"structure_string": "Rb3 In1\n1.0\n-3.331686 3.331686 4.718895\n3.331686 -3.331686 4.718895\n3.331686 3.331686 -4.718895\nRb In\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.499999 0.499999 0.000000 Rb\n0.000000 0.000000 0.000000 In\n",
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{
"id": "jvasp-107115",
"created_at": "2022-09-04T14:36:50.939653Z",
"updated_at": "2022-09-04T14:36:50.939680Z",
"structure_string": "K2 Nd1 Cu1 Cl6\n1.0\n6.370659 -0.000000 3.678102\n2.123553 6.006315 3.678102\n-0.000000 -0.000000 7.356204\nK Nd Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750001 0.749999 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.499999 Cu\n0.259823 0.740177 0.740176 Cl\n0.740176 0.740177 0.259823 Cl\n0.740176 0.259824 0.259823 Cl\n0.740176 0.259824 0.740176 Cl\n0.259823 0.740177 0.259823 Cl\n0.259823 0.259824 0.740176 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.94201241526902,
"density_atomic": 0.035526610225293194,
"volume": 281.47914863210036,
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"formula_full": "K2 Nd1 Cu1 Cl6",
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{
"id": "jvasp-21143",
"created_at": "2022-09-04T14:37:47.710285Z",
"updated_at": "2022-09-04T14:37:47.710315Z",
"structure_string": "Li2 Ca2 Al2 F12\n1.0\n2.515620 -4.357183 0.000000\n2.515620 4.357183 -0.000000\n0.000000 -0.000000 9.680807\nLi Ca Al F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.652038 0.625008 0.642659 F\n0.347962 0.972969 0.142659 F\n0.972969 0.347962 0.642659 F\n0.374992 0.347962 0.857341 F\n0.652038 0.027031 0.857341 F\n0.027031 0.652038 0.357341 F\n0.625008 0.972969 0.357341 F\n0.027031 0.374992 0.142659 F\n0.347962 0.374992 0.357341 F\n0.972969 0.625008 0.857341 F\n0.374992 0.027031 0.642659 F\n0.625008 0.652038 0.142659 F\n",
"nsites": 18,
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"elements": [
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"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ca-F-Li",
"density": 2.941871213814023,
"density_atomic": 0.08481645332705598,
"volume": 212.22297436313693,
"volume_molar": 7.100203467337122,
"formula_full": "Li2 Ca2 Al2 F12",
"formula_reduced": "LiCaAlF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 163
},
{
"id": "jvasp-99686",
"created_at": "2022-09-04T14:36:37.333597Z",
"updated_at": "2022-09-04T14:36:37.333621Z",
"structure_string": "K2 Rb1 Al1 F6\n1.0\n5.405639 0.000000 3.120947\n1.801880 5.096486 3.120947\n0.000000 0.000000 6.241895\nK Rb Al F\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.793060 0.206940 0.206940 F\n0.206940 0.206940 0.793060 F\n0.206940 0.793061 0.793060 F\n0.206940 0.793061 0.206940 F\n0.793060 0.206940 0.793060 F\n0.793060 0.793061 0.206940 F\n",
"nsites": 10,
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],
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"density": 2.941687250792687,
"density_atomic": 0.05815213532037901,
"volume": 171.96273094542016,
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"formula_full": "K2 Rb1 Al1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-45078",
"created_at": "2022-09-04T14:38:08.433428Z",
"updated_at": "2022-09-04T14:38:08.433453Z",
"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n0.000000 5.282388 -0.002550\n6.621327 0.000000 0.000000\n0.000000 -0.077293 -9.002156\nNa Mn P C O\n6 2 2 2 14\ndirect\n-0.000040 0.513567 0.999952 Na\n0.560739 0.763701 0.836402 Na\n0.500109 0.513412 0.500065 Na\n0.499892 0.013412 0.499935 Na\n0.439262 0.263701 0.163599 Na\n0.000041 0.013567 0.000049 Na\n0.979963 0.263456 0.704567 Mn\n0.020038 0.763456 0.295433 Mn\n0.984093 0.263470 0.342675 P\n0.015908 0.763470 0.657325 P\n0.502719 0.263477 0.850410 C\n0.497282 0.763477 0.149590 C\n0.072620 0.450419 0.251038 O\n0.072867 0.076514 0.251129 O\n0.443192 0.763338 0.288982 O\n0.696382 0.263390 0.364561 O\n0.127414 0.263578 0.494837 O\n0.872587 0.763579 0.505164 O\n0.680849 0.263519 0.950776 O\n0.556809 0.263337 0.711019 O\n0.927134 0.576514 0.748871 O\n0.927381 0.950419 0.748962 O\n0.265802 0.263562 0.892937 O\n0.734199 0.763562 0.107063 O\n0.303619 0.763390 0.635439 O\n0.319152 0.763519 0.049225 O\n",
"nsites": 26,
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"elements": [
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"P",
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"O"
],
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"density_atomic": 0.08257520854334673,
"volume": 314.8644788023957,
"volume_molar": 7.292916198738705,
"formula_full": "Na6 Mn2 P2 C2 O14",
"formula_reduced": "Na3MnPCO7",
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"spacegroup": 11
},
{
"id": "jvasp-38538",
"created_at": "2022-09-04T14:38:00.843209Z",
"updated_at": "2022-09-04T14:38:00.843227Z",
"structure_string": "Li2 Br2\n1.0\n2.062195 -3.571826 0.000000\n2.062195 3.571826 0.000000\n0.000000 -0.000000 6.655743\nLi Br\n2 2\ndirect\n0.333334 0.666668 0.376848 Li\n0.666668 0.333334 0.876848 Li\n0.333334 0.666668 0.998149 Br\n0.666668 0.333334 0.498150 Br\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Br-Li",
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"volume": 98.04976644886476,
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"formula_full": "Li2 Br2",
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"spacegroup": 186
},
{
"id": "jvasp-116329",
"created_at": "2022-09-04T14:38:42.549392Z",
"updated_at": "2022-09-04T14:38:42.549418Z",
"structure_string": "Mg1 V1 O1\n1.0\n2.809466 0.000000 0.000000\n-0.000000 2.809466 -0.000000\n0.000000 -0.000000 6.525994\nMg V O\n1 1 1\ndirect\n0.000000 0.000000 0.293739 Mg\n0.000000 0.000000 0.743373 V\n0.000000 0.000000 -0.001961 O\n",
"nsites": 3,
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"elements": [
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"V",
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],
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"volume": 51.51031805425282,
"volume_molar": 10.34007953050266,
"formula_full": "Mg1 V1 O1",
"formula_reduced": "MgVO",
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"spacegroup": 99
},
{
"id": "jvasp-102858",
"created_at": "2022-09-04T14:36:33.080460Z",
"updated_at": "2022-09-04T14:36:33.080482Z",
"structure_string": "K2 Li1 Er1 Cl6\n1.0\n6.224713 -0.000000 3.593840\n2.074904 5.868716 3.593840\n-0.000000 0.000000 7.187679\nK Li Er Cl\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.745848 0.254152 0.254152 Cl\n0.254151 0.254152 0.745849 Cl\n0.254151 0.745849 0.745849 Cl\n0.254151 0.745849 0.254152 Cl\n0.745848 0.254152 0.745849 Cl\n0.745847 0.745849 0.254152 Cl\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "K2 Li1 Er1 Cl6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-44724",
"created_at": "2022-09-04T14:38:11.892423Z",
"updated_at": "2022-09-04T14:38:11.892449Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
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"volume": 253.76192397660392,
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"formula_full": "Li4 Si4 Ni2 O12",
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},
{
"id": "jvasp-61695",
"created_at": "2022-09-04T14:35:44.993682Z",
"updated_at": "2022-09-04T14:35:44.993704Z",
"structure_string": "Li6 Ga2 B4 O12\n1.0\n4.961387 0.008377 0.006858\n0.022716 6.196920 -0.210078\n0.076079 2.283471 7.567800\nLi Ga B O\n6 2 4 12\ndirect\n0.676635 0.400645 0.425928 Li\n0.323367 0.599356 0.574072 Li\n0.174776 0.468089 0.239866 Li\n0.825225 0.531912 0.760134 Li\n0.833075 0.241486 0.109304 Li\n0.166927 0.758514 0.890695 Li\n0.648242 0.049524 0.768301 Ga\n0.351760 0.950476 0.231699 Ga\n0.660453 0.672828 0.071702 B\n0.339549 0.327172 0.928298 B\n0.162782 0.174984 0.587734 B\n0.837220 0.825017 0.412266 B\n0.289301 0.013671 0.720836 O\n0.780377 0.781791 0.910024 O\n0.219624 0.218210 0.089976 O\n0.880123 0.175966 0.588737 O\n0.119879 0.824034 0.411263 O\n0.301162 0.330085 0.467223 O\n0.698840 0.669915 0.532777 O\n0.794057 0.510640 0.185667 O\n0.205944 0.489360 0.814333 O\n0.389594 0.731384 0.100494 O\n0.610408 0.268617 0.899506 O\n0.710700 -0.013670 0.279164 O\n",
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],
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"density_atomic": 0.10210594327643772,
"volume": 235.04998073445458,
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"formula_full": "Li6 Ga2 B4 O12",
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},
{
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"created_at": "2022-09-04T14:38:32.968493Z",
"updated_at": "2022-09-04T14:38:32.968520Z",
"structure_string": "Ca6 N4\n1.0\n1.945429 -3.369582 0.000000\n1.945429 3.369582 0.000000\n0.000000 0.000000 12.768970\nCa N\n6 4\ndirect\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.333333 0.666667 0.412375 Ca\n0.666667 0.333333 0.912375 Ca\n0.666667 0.333333 0.587625 Ca\n0.333333 0.666667 0.087625 Ca\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"volume": 167.40841220688233,
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"formula_full": "Ca6 N4",
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"formula_anonymous": "A2B3",
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"spacegroup": 194
}
]
}