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{
"id": "jvasp-66589",
"created_at": "2022-09-04T14:36:10.936886Z",
"updated_at": "2022-09-04T14:36:10.936907Z",
"structure_string": "Ba4 Sb1 Pt1\n1.0\n0.000000 4.820849 4.820849\n4.820849 0.000000 4.820849\n4.820849 4.820849 -0.000000\nBa Sb Pt\n4 1 1\ndirect\n0.125484 0.624838 0.624838 Ba\n0.624838 0.624838 0.624838 Ba\n0.624838 0.125484 0.624838 Ba\n0.624838 0.624838 0.125484 Ba\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
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{
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"structure_string": "Ba4 Si1 Ge1\n1.0\n-0.000000 4.864083 4.864083\n4.864083 -0.000000 4.864083\n4.864083 4.864083 0.000000\nBa Si Ge\n4 1 1\ndirect\n0.124676 0.625108 0.625108 Ba\n0.625108 0.625108 0.625108 Ba\n0.625108 0.124676 0.625108 Ba\n0.625108 0.625108 0.124676 Ba\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ge\n",
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{
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"created_at": "2022-09-04T14:38:48.060027Z",
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"structure_string": "Mg1 Se2\n1.0\n6.905109 0.974998 0.542946\n-2.047179 -3.538861 0.157015\n-2.269070 -1.521114 -3.398516\nMg Se\n1 2\ndirect\n0.095380 0.082549 0.113397 Mg\n0.350963 0.956625 0.931666 Se\n0.839893 0.208587 0.295163 Se\n",
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"volume": 74.89621062516261,
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{
"id": "jvasp-94067",
"created_at": "2022-09-04T14:36:02.327751Z",
"updated_at": "2022-09-04T14:36:02.327781Z",
"structure_string": "Mg6 V1 Cr1\n1.0\n6.196278 -0.014033 0.000000\n-3.110292 5.387185 0.000000\n0.000000 0.000000 4.933691\nMg V Cr\n6 1 1\ndirect\n0.662305 0.330520 0.250000 Mg\n0.662305 0.831784 0.250000 Mg\n0.326471 0.164809 0.750000 Mg\n0.326471 0.661662 0.750000 Mg\n0.845986 0.172993 0.750000 Mg\n0.845493 0.672747 0.750000 Mg\n0.164313 0.332156 0.250000 V\n0.166659 0.833329 0.250000 Cr\n",
"nsites": 8,
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"elements": [
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"density": 2.511576539979788,
"density_atomic": 0.04863999156963834,
"volume": 164.47371271737012,
"volume_molar": 12.381048116297562,
"formula_full": "Mg6 V1 Cr1",
"formula_reduced": "Mg6VCr",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "jvasp-10126",
"created_at": "2022-09-04T14:38:12.782973Z",
"updated_at": "2022-09-04T14:38:12.782989Z",
"structure_string": "Rb4 Se6\n1.0\n6.709561 -0.047393 0.000000\n-2.143636 6.358088 -0.000000\n0.000000 -0.000000 7.840402\nRb Se\n4 6\ndirect\n0.419487 0.580513 0.827649 Rb\n0.580513 0.419488 0.327650 Rb\n0.902710 0.097291 0.548025 Rb\n0.097290 0.902710 0.048026 Rb\n0.405892 0.081975 0.676027 Se\n0.594108 0.918026 0.176027 Se\n0.918025 0.594109 0.676027 Se\n0.081974 0.405892 0.176027 Se\n0.788222 0.211779 -0.004730 Se\n0.211778 0.788222 0.495270 Se\n",
"nsites": 10,
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"volume": 333.67485422836006,
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"formula_full": "Rb4 Se6",
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{
"id": "jvasp-37086",
"created_at": "2022-09-04T14:38:03.793443Z",
"updated_at": "2022-09-04T14:38:03.793463Z",
"structure_string": "Sm2 Ni2\n1.0\n-3.751714 -0.000000 -0.000000\n0.000000 0.000000 -4.296621\n-1.875856 -5.166410 -0.000000\nSm Ni\n2 2\ndirect\n0.138152 0.750000 0.723698 Sm\n0.861848 0.250000 0.276302 Sm\n0.424362 0.750000 0.151276 Ni\n0.575638 0.250000 0.848724 Ni\n",
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"spacegroup": 63
},
{
"id": "jvasp-3855",
"created_at": "2022-09-04T14:36:09.011930Z",
"updated_at": "2022-09-04T14:36:09.011954Z",
"structure_string": "Rh2 Cl6\n1.0\n5.934153 0.005140 -0.964929\n-3.207796 4.992418 -0.964929\n0.006443 0.011810 5.980612\nRh Cl\n2 6\ndirect\n0.166583 0.833417 -0.000000 Rh\n0.833416 0.166583 -0.000000 Rh\n0.922019 0.573245 0.231745 Cl\n0.426755 0.077980 0.768254 Cl\n0.775593 0.775595 0.766222 Cl\n0.224406 0.224406 0.233777 Cl\n0.573244 0.922021 0.231745 Cl\n0.077979 0.426756 0.768254 Cl\n",
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"volume": 177.41404381925256,
"volume_molar": 13.355154308504336,
"formula_full": "Rh2 Cl6",
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"spacegroup": 12
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{
"id": "jvasp-18511",
"created_at": "2022-09-04T14:36:59.546746Z",
"updated_at": "2022-09-04T14:36:59.546776Z",
"structure_string": "Na1 Cu4 S4\n1.0\n1.919496 -3.324665 0.000000\n1.919496 3.324665 -0.000000\n-0.000000 0.000000 12.131590\nNa Cu S\n1 4 4\ndirect\n0.000000 0.000000 0.500000 Na\n0.666668 0.333334 0.147920 Cu\n0.333334 0.666668 0.852080 Cu\n0.333334 0.666668 0.315104 Cu\n0.666668 0.333334 0.684896 Cu\n0.000000 0.000000 0.087242 S\n0.000000 0.000000 0.912758 S\n0.666668 0.333334 0.342760 S\n0.333334 0.666668 0.657240 S\n",
"nsites": 9,
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"density": 4.347966541834286,
"density_atomic": 0.058124561087302434,
"volume": 154.83987890217531,
"volume_molar": 10.360750511225044,
"formula_full": "Na1 Cu4 S4",
"formula_reduced": "Na(CuS)4",
"formula_anonymous": "AB4C4",
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"spacegroup": 164
},
{
"id": "jvasp-29468",
"created_at": "2022-09-04T14:38:03.440371Z",
"updated_at": "2022-09-04T14:38:03.440396Z",
"structure_string": "Hg6 As2 S8 Cl2\n1.0\n7.579362 0.000000 -0.000000\n-3.789682 6.563921 -0.000000\n0.000000 0.000000 9.012700\nHg As S Cl\n6 2 8 2\ndirect\n0.503825 0.496175 0.746043 Hg\n0.496175 0.503825 0.246043 Hg\n0.496175 0.992350 0.246043 Hg\n0.007650 0.503825 0.246043 Hg\n0.992350 0.496175 0.746043 Hg\n0.503825 0.007650 0.746043 Hg\n0.000000 0.000000 0.724062 As\n0.000000 0.000000 0.224062 As\n0.147949 0.852051 0.864299 S\n0.295898 0.147949 0.364299 S\n0.333333 0.666667 0.103649 S\n0.147949 0.295898 0.864299 S\n0.666667 0.333333 0.603649 S\n0.704102 0.852051 0.864299 S\n0.852051 0.704102 0.364299 S\n0.852050 0.147949 0.364299 S\n0.333333 0.666667 0.528561 Cl\n0.666667 0.333333 0.028561 Cl\n",
"nsites": 18,
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"elements": [
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"density": 6.224673883865601,
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"formula_full": "Hg6 As2 S8 Cl2",
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"spacegroup": 186
},
{
"id": "jvasp-36504",
"created_at": "2022-09-04T14:37:30.107770Z",
"updated_at": "2022-09-04T14:37:30.107806Z",
"structure_string": "Ba3 Bi1 P1\n1.0\n6.506613 -0.000000 0.000000\n-0.000000 6.506613 0.000000\n0.000000 -0.000000 6.506613\nBa Bi P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 P\n",
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{
"id": "jvasp-32768",
"created_at": "2022-09-04T14:37:32.997162Z",
"updated_at": "2022-09-04T14:37:32.997184Z",
"structure_string": "Zr2 Cl8\n1.0\n6.233159 0.019834 0.000000\n-2.075516 5.957252 0.000000\n0.000000 0.000000 7.366073\nZr Cl\n2 8\ndirect\n0.750000 -0.000001 0.832229 Zr\n0.250000 -0.000000 0.167770 Zr\n0.013776 0.741991 0.368978 Cl\n0.497159 0.231510 0.890557 Cl\n0.502840 0.768489 0.109442 Cl\n0.986223 0.258008 0.631022 Cl\n0.002840 0.768489 0.890557 Cl\n0.513776 0.741991 0.631022 Cl\n0.486223 0.258008 0.368978 Cl\n0.997159 0.231510 0.109442 Cl\n",
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"formula_full": "Zr2 Cl8",
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"spacegroup": 13
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{
"id": "jvasp-90560",
"created_at": "2022-09-04T14:35:47.998100Z",
"updated_at": "2022-09-04T14:35:47.998130Z",
"structure_string": "Mg6 Ti2\n1.0\n4.388336 0.000000 0.000000\n-0.000000 4.388336 -0.000000\n0.000000 0.000000 8.791309\nMg Ti\n6 2\ndirect\n0.500001 0.500001 0.000000 Mg\n0.000000 0.500001 0.750000 Mg\n0.500001 0.000000 0.750000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500001 0.000000 0.250000 Mg\n0.000000 0.500001 0.250000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500001 0.500000 Ti\n",
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