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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density&page=4378",
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"results": [
{
"id": "jvasp-103938",
"created_at": "2022-09-04T14:36:44.728857Z",
"updated_at": "2022-09-04T14:36:44.728871Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.144319 0.068919 1.199124\n0.255448 5.856466 0.356202\n0.198852 0.075296 7.628614\nMg H C O\n2 4 6 8\ndirect\n-0.008317 0.827526 0.441237 Mg\n-0.015584 0.797724 0.013001 Mg\n0.195552 0.298055 0.427522 H\n0.237109 0.269913 0.710067 H\n0.585713 0.393610 0.416651 H\n0.230082 0.314985 0.936906 H\n0.389907 0.309338 0.795158 C\n0.444080 0.317789 0.338621 C\n0.654293 0.119869 0.776802 C\n0.509046 0.546987 0.724818 C\n0.443242 0.496068 0.185311 C\n0.616088 0.086621 0.297284 C\n0.174507 0.620706 0.208665 O\n0.695013 0.529591 0.053570 O\n0.785038 0.564259 0.603348 O\n0.466185 0.907200 0.370931 O\n0.684878 0.021226 0.924829 O\n0.921800 0.063131 0.211402 O\n0.829199 0.071806 0.616062 O\n0.314453 0.717429 0.781979 O\n",
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"spacegroup": 1
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{
"id": "jvasp-99190",
"created_at": "2022-09-04T14:36:32.172566Z",
"updated_at": "2022-09-04T14:36:32.172591Z",
"structure_string": "Na12 V4 S12 O4\n1.0\n5.905700 -0.000000 0.000000\n0.000000 9.640331 0.000000\n0.000000 0.000000 11.844491\nNa V S O\n12 4 12 4\ndirect\n0.249080 0.456039 0.130276 Na\n0.233980 0.750000 0.369614 Na\n0.250920 0.956039 0.630276 Na\n0.749081 0.043961 0.369723 Na\n0.266020 0.250000 0.869614 Na\n0.249080 0.043961 0.130276 Na\n0.250920 0.543961 0.630276 Na\n0.733980 0.750000 0.130386 Na\n0.749081 0.456039 0.369723 Na\n0.750920 0.956039 0.869723 Na\n0.766020 0.250000 0.630386 Na\n0.750920 0.543961 0.869723 Na\n0.655802 0.750000 0.547078 V\n0.844198 0.250000 0.047079 V\n0.344198 0.250000 0.452921 V\n0.155802 0.750000 0.952921 V\n0.749879 0.750000 0.367852 S\n0.272242 0.559167 0.873893 S\n0.272242 0.940832 0.873893 S\n0.772242 0.940832 0.626107 S\n0.727758 0.059168 0.126107 S\n0.772242 0.559167 0.626107 S\n0.750122 0.250000 0.867851 S\n0.227758 0.440832 0.373893 S\n0.250122 0.250000 0.632149 S\n0.227758 0.059168 0.373893 S\n0.249879 0.750000 0.132148 S\n0.727758 0.440832 0.126107 S\n0.870130 0.750000 0.947223 O\n0.629870 0.250000 0.447223 O\n0.370130 0.750000 0.552777 O\n0.129870 0.250000 0.052777 O\n",
"nsites": 32,
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"S",
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],
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"volume": 674.3412546609432,
"volume_molar": 12.690556112010018,
"formula_full": "Na12 V4 S12 O4",
"formula_reduced": "Na3VS3O",
"formula_anonymous": "ABC3D3",
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"spacegroup": 62
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{
"id": "jvasp-51035",
"created_at": "2022-09-04T14:37:27.134344Z",
"updated_at": "2022-09-04T14:37:27.134354Z",
"structure_string": "Ca1 H2 O2\n1.0\n-3.590021 -0.021817 0.012177\n1.774947 3.112996 -0.199019\n-0.014796 -0.315194 -4.812591\nCa H O\n1 2 2\ndirect\n0.085763 0.011073 0.974624 Ca\n0.417940 0.676701 0.531958 H\n0.752441 0.345811 0.417324 H\n0.418616 0.676591 0.734404 O\n0.752989 0.345479 0.214876 O\n",
"nsites": 5,
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"elements": [
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"H",
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],
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"volume": 53.81669623585605,
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"formula_full": "Ca1 H2 O2",
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"spacegroup": 164
},
{
"id": "jvasp-51010",
"created_at": "2022-09-04T14:37:16.365998Z",
"updated_at": "2022-09-04T14:37:16.366024Z",
"structure_string": "Ca1 H2 O2\n1.0\n3.589602 0.000168 -0.003294\n-1.794656 3.108434 0.000000\n0.011764 0.006792 4.823717\nCa H O\n1 2 2\ndirect\n-0.000002 0.939760 -0.000000 Ca\n0.334028 0.606713 0.557371 H\n0.665969 0.272684 0.442630 H\n0.333902 0.606668 0.759787 O\n0.666095 0.272765 0.240214 O\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.0928939016031142,
"volume": 53.824846558413675,
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"formula_full": "Ca1 H2 O2",
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"spacegroup": 164
},
{
"id": "jvasp-91865",
"created_at": "2022-09-04T14:35:41.769387Z",
"updated_at": "2022-09-04T14:35:41.769416Z",
"structure_string": "Mg7 Ga1\n1.0\n6.271087 0.000000 0.000000\n-3.135543 5.430920 0.000000\n-0.000000 0.000000 5.116690\nMg Ga\n7 1\ndirect\n0.165604 0.832801 0.250000 Mg\n0.667199 0.334397 0.250000 Mg\n0.667199 0.832801 0.250000 Mg\n0.331428 0.168572 0.750000 Mg\n0.331428 0.662857 0.750000 Mg\n0.837143 0.168572 0.750000 Mg\n0.833334 0.666667 0.750000 Mg\n0.166667 0.333333 0.250000 Ga\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.04590760646390623,
"volume": 174.2630604427136,
"volume_molar": 13.117958490680113,
"formula_full": "Mg7 Ga1",
"formula_reduced": "Mg7Ga",
"formula_anonymous": "AB7",
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"spacegroup": 187
},
{
"id": "jvasp-69081",
"created_at": "2022-09-04T14:35:42.192684Z",
"updated_at": "2022-09-04T14:35:42.192703Z",
"structure_string": "K2 Ba1 Mn1\n1.0\n4.187415 0.000000 -0.000000\n0.000000 4.187415 -0.000000\n-0.000000 -0.000000 11.207414\nK Ba Mn\n2 1 1\ndirect\n0.000000 0.000000 0.007989 K\n0.499999 0.499999 0.685645 K\n0.499999 0.499999 0.323057 Ba\n0.000000 0.000000 0.483309 Mn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-K-Mn",
"density": 2.285374402826672,
"density_atomic": 0.02035459977754599,
"volume": 196.5157774515698,
"volume_molar": 29.586141834354684,
"formula_full": "K2 Ba1 Mn1",
"formula_reduced": "K2BaMn",
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"spacegroup": 99
},
{
"id": "jvasp-15272",
"created_at": "2022-09-04T14:36:09.278364Z",
"updated_at": "2022-09-04T14:36:09.278401Z",
"structure_string": "Mg1 Al2 Si2\n1.0\n2.047000 -3.545509 0.000000\n2.047000 3.545509 -0.000000\n-0.000000 0.000000 6.729643\nMg Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.634091 Al\n0.666667 0.333333 0.365908 Al\n0.333333 0.666667 0.243529 Si\n0.666667 0.333333 0.756471 Si\n",
"nsites": 5,
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"elements": [
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"Al",
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],
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"density": 2.285368114385925,
"density_atomic": 0.05118604190331334,
"volume": 97.68288021653699,
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"spacegroup": 164
},
{
"id": "jvasp-3714",
"created_at": "2022-09-04T14:36:01.495082Z",
"updated_at": "2022-09-04T14:36:01.495099Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.794756 -3.108608 -0.000000\n1.794756 3.108608 0.000000\n0.000000 0.000000 4.825047\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.442508 H\n0.333334 0.666668 0.557493 H\n0.666668 0.333334 0.240153 O\n0.333334 0.666668 0.759848 O\n",
"nsites": 5,
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"elements": [
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"volume": 53.839735539732004,
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"formula_full": "Ca1 H2 O2",
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"spacegroup": 164
},
{
"id": "jvasp-112229",
"created_at": "2022-09-04T14:38:47.096501Z",
"updated_at": "2022-09-04T14:38:47.096531Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.11997616679640338,
"volume": 350.0695273193131,
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-69262",
"created_at": "2022-09-04T14:36:18.669554Z",
"updated_at": "2022-09-04T14:36:18.669575Z",
"structure_string": "K2 Ba1 Mn1\n1.0\n4.190889 -0.000000 0.000000\n-0.000000 4.190889 0.000000\n-0.000000 -0.000000 11.192569\nK Ba Mn\n2 1 1\ndirect\n0.000000 0.000000 -0.008076 K\n0.500000 0.500000 0.314271 K\n0.500000 0.500000 0.677020 Ba\n0.000000 0.000000 0.516786 Mn\n",
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"formula_full": "K2 Ba1 Mn1",
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},
{
"id": "jvasp-25116",
"created_at": "2022-09-04T14:38:00.684951Z",
"updated_at": "2022-09-04T14:38:00.684976Z",
"structure_string": "C4\n1.0\n2.059067 2.059067 2.059067\n2.059067 -2.059067 -2.059067\n-2.059067 2.059067 -2.059067\nC\n4\ndirect\n0.250000 0.750001 0.250000 C\n0.000000 0.750001 0.500001 C\n0.500001 0.500001 0.250000 C\n0.250000 0.000000 0.000000 C\n",
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{
"id": "jvasp-48541",
"created_at": "2022-09-04T14:36:47.113836Z",
"updated_at": "2022-09-04T14:36:47.113846Z",
"structure_string": "Li8 V2 O8 F2\n1.0\n0.000000 5.125517 0.050415\n9.378870 0.000000 0.000000\n0.000000 -2.538889 -4.914911\nLi V O F\n8 2 8 2\ndirect\n0.574671 0.522313 0.848659 Li\n0.424709 0.741961 0.495642 Li\n0.194527 0.502299 0.301509 Li\n0.246363 0.035457 0.598013 Li\n0.753637 0.535457 0.401986 Li\n0.805473 0.002299 0.698489 Li\n0.575291 0.241961 0.504356 Li\n0.425329 0.022313 0.151340 Li\n0.132842 0.719126 0.855768 V\n0.867158 0.219126 0.144231 V\n0.613487 0.143428 0.835988 O\n0.787551 0.688416 0.815684 O\n0.159003 0.627765 0.590883 O\n0.178906 0.902914 0.837783 O\n0.821093 0.402914 0.162215 O\n0.840997 0.127765 0.409116 O\n0.212449 0.188416 0.184315 O\n0.386512 0.643428 0.164011 O\n0.557017 0.428058 0.548339 F\n0.442983 0.928058 0.451660 F\n",
"nsites": 20,
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"elements": [
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"volume": 235.06694992575936,
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"formula_full": "Li8 V2 O8 F2",
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"spacegroup": 4
}
]
}