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{
"id": "jvasp-3828",
"created_at": "2022-09-04T14:35:43.103486Z",
"updated_at": "2022-09-04T14:35:43.103514Z",
"structure_string": "K2 Tc1 Cl6\n1.0\n5.969062 -0.000000 3.446239\n1.989688 5.627685 3.446239\n0.000000 0.000000 6.892479\nK Tc Cl\n2 1 6\ndirect\n0.750000 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tc\n0.242680 0.757320 0.757320 Cl\n0.242680 0.757320 0.242680 Cl\n0.757320 0.242680 0.757320 Cl\n0.757320 0.242680 0.242680 Cl\n0.757320 0.757320 0.242680 Cl\n0.242680 0.242680 0.757320 Cl\n",
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{
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"structure_string": "Ba4 Hf1 Ti1\n1.0\n-0.000000 4.873740 4.873740\n4.873740 -0.000000 4.873740\n4.873740 4.873740 0.000000\nBa Hf Ti\n4 1 1\ndirect\n0.125208 0.624931 0.624931 Ba\n0.624931 0.624931 0.624931 Ba\n0.624931 0.125208 0.624931 Ba\n0.624931 0.624931 0.125208 Ba\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Ti\n",
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{
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"structure_string": "Ba4 Sn1 Pd1\n1.0\n-0.000000 4.873899 4.873899\n4.873899 -0.000000 4.873899\n4.873899 4.873899 0.000000\nBa Sn Pd\n4 1 1\ndirect\n0.124778 0.625074 0.625074 Ba\n0.625074 0.625074 0.625074 Ba\n0.625074 0.124778 0.625074 Ba\n0.625074 0.625074 0.124778 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:39.347662Z",
"updated_at": "2022-09-04T14:36:39.347699Z",
"structure_string": "Pr4 Cd2 Rh4\n1.0\n7.673496 0.000000 -0.000000\n0.000000 7.673496 -0.000000\n-0.000000 -0.000000 3.932548\nPr Cd Rh\n4 2 4\ndirect\n0.668920 0.168919 0.500000 Pr\n0.331081 0.831081 0.500000 Pr\n0.168919 0.331081 0.500000 Pr\n0.831081 0.668920 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.132949 0.632950 0.000000 Rh\n0.867051 0.367051 0.000000 Rh\n0.632950 0.867051 0.000000 Rh\n0.367051 0.132949 0.000000 Rh\n",
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"elements": [
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"density": 8.605909345678663,
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"volume": 231.5584183018393,
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"formula_full": "Pr4 Cd2 Rh4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-8784",
"created_at": "2022-09-04T14:37:10.318403Z",
"updated_at": "2022-09-04T14:37:10.318426Z",
"structure_string": "Sr1 Ga2 Te4\n1.0\n6.760122 -0.027035 -0.000000\n-3.368337 5.861253 0.000000\n-1.695892 -2.917109 5.857850\nSr Ga Te\n1 2 4\ndirect\n0.749999 0.749999 -0.000000 Sr\n0.249999 0.749999 0.500000 Ga\n0.749999 0.249999 0.500000 Ga\n0.176931 0.323068 0.500000 Te\n0.323068 0.823068 0.146136 Te\n0.676931 0.176931 0.853864 Te\n0.823068 0.676930 0.500000 Te\n",
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"formula_full": "Sr1 Ga2 Te4",
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"spacegroup": 97
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{
"id": "jvasp-42529",
"created_at": "2022-09-04T14:38:01.189730Z",
"updated_at": "2022-09-04T14:38:01.189748Z",
"structure_string": "Mn6 O1 F11\n1.0\n0.000000 6.939369 0.001681\n3.269076 0.000000 0.000000\n0.000000 -3.468087 -10.208895\nMn O F\n6 1 11\ndirect\n0.998341 0.000000 0.996517 Mn\n0.827958 0.500001 0.655982 Mn\n0.507292 0.500001 0.014436 Mn\n0.654798 0.000000 0.309711 Mn\n0.338106 0.000000 0.676261 Mn\n0.168531 0.500001 0.337187 Mn\n0.600499 0.500001 0.200976 O\n0.974558 0.000000 0.339067 F\n0.272176 0.500001 0.544360 F\n0.405880 0.500001 0.811743 F\n0.726501 0.500001 0.453229 F\n0.302822 0.000000 0.997887 F\n0.695203 0.000000 0.997874 F\n0.030094 0.000000 0.666009 F\n0.635919 0.000000 0.666094 F\n0.932038 0.500001 0.863854 F\n0.364370 0.000000 0.339026 F\n0.064913 0.500001 0.129791 F\n",
"nsites": 18,
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"density_atomic": 0.077729255802729,
"volume": 231.57303918723528,
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"formula_full": "Mn6 O1 F11",
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"spacegroup": 38
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{
"id": "jvasp-106846",
"created_at": "2022-09-04T14:36:45.906602Z",
"updated_at": "2022-09-04T14:36:45.906622Z",
"structure_string": "Ba1 Ga2 Si1 S6\n1.0\n5.993393 0.022882 -1.400718\n-1.176347 6.048658 -1.052870\n-0.049526 0.041928 6.385950\nBa Ga Si S\n1 2 1 6\ndirect\n0.469521 0.457671 0.443441 Ba\n0.998026 0.845686 0.265994 Ga\n0.263455 0.984416 0.858410 Ga\n0.844882 0.274512 0.995552 Si\n0.036739 0.711036 0.581899 S\n0.591320 0.049761 0.734940 S\n0.711954 0.575882 0.017470 S\n0.896590 0.190434 0.313701 S\n0.345240 0.899780 0.198530 S\n0.158311 0.326867 0.906104 S\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.04317966393279689,
"volume": 231.59050092570433,
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"formula_full": "Ba1 Ga2 Si1 S6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4877709220000002,
"spacegroup": 1
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{
"id": "jvasp-2931",
"created_at": "2022-09-04T14:36:40.361004Z",
"updated_at": "2022-09-04T14:36:40.361033Z",
"structure_string": "Al2 Te5\n1.0\n4.074493 0.000000 1.069536\n1.839201 6.819316 1.289237\n-0.009891 0.006121 8.333524\nAl Te\n2 5\ndirect\n0.374323 0.849305 0.402049 Al\n0.625676 0.150695 0.597952 Al\n0.591193 0.694692 0.122922 Te\n0.408807 0.305308 0.877079 Te\n0.000000 0.000000 0.000000 Te\n0.181889 0.244036 0.392185 Te\n0.818110 0.755965 0.607815 Te\n",
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"volume": 231.6011190268314,
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"formula_full": "Al2 Te5",
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"spacegroup": 12
},
{
"id": "jvasp-44296",
"created_at": "2022-09-04T14:36:07.842439Z",
"updated_at": "2022-09-04T14:36:07.842457Z",
"structure_string": "Mn8 O14 F2\n1.0\n4.381567 -5.412545 -0.019271\n4.381567 5.412545 -0.019271\n-0.021161 0.000000 4.883059\nMn O F\n8 14 2\ndirect\n0.426938 0.064540 0.272163 Mn\n0.073547 0.427975 0.741890 Mn\n0.935235 0.079906 0.232823 Mn\n0.579906 0.435236 0.732823 Mn\n0.421333 0.584563 0.253964 Mn\n0.084563 0.921333 0.753964 Mn\n0.564540 0.926938 0.772164 Mn\n0.927976 0.573547 0.241890 Mn\n0.941196 0.826694 0.073918 O\n0.825319 0.440878 0.910839 O\n0.940878 0.325319 0.410839 O\n0.439775 0.826442 0.434788 O\n0.326443 0.939774 0.934788 O\n0.673398 0.559692 0.412375 O\n0.556544 0.673949 0.923801 O\n0.058153 0.673178 0.575117 O\n0.560100 0.173541 0.591025 O\n0.173178 0.558153 0.075117 O\n0.673540 0.060100 0.091025 O\n0.173948 0.056544 0.423801 O\n0.059692 0.173397 0.912375 O\n0.326694 0.441196 0.573918 O\n0.438074 0.319040 0.077298 F\n0.819041 0.938074 0.577298 F\n",
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{
"id": "jvasp-59717",
"created_at": "2022-09-04T14:37:29.957137Z",
"updated_at": "2022-09-04T14:37:29.957160Z",
"structure_string": "Si4 As8\n1.0\n6.141131 -0.000000 0.000000\n-0.000000 6.141131 -0.000000\n-0.000000 0.000000 6.141131\nSi As\n4 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.384742 0.384742 0.384742 As\n0.115258 0.615258 0.884742 As\n0.884742 0.115258 0.615258 As\n0.615258 0.884742 0.115258 As\n0.615258 0.615258 0.615258 As\n0.884742 0.384742 0.115258 As\n0.115258 0.884742 0.384742 As\n0.384742 0.115258 0.884742 As\n",
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{
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"created_at": "2022-09-04T14:37:48.421569Z",
"updated_at": "2022-09-04T14:37:48.421595Z",
"structure_string": "K2 Sn2 Se4\n1.0\n6.470590 0.208293 -1.802709\n-3.687703 5.320974 -1.802709\n-0.104834 -0.208293 6.716197\nK Sn Se\n2 2 4\ndirect\n0.691718 0.691717 -0.000001 K\n0.191718 0.191718 -0.000000 K\n0.691776 0.191776 0.500000 Sn\n0.191776 0.691776 0.500000 Sn\n0.755357 0.255357 0.127208 Se\n0.128150 0.628149 0.872792 Se\n0.255358 0.128150 0.500000 Se\n0.628150 0.755357 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:37:30.295937Z",
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"structure_string": "Mn8 O14 F2\n1.0\n4.381310 -0.000704 -4.876545\n0.000000 5.420398 0.000560\n4.381310 0.000704 4.876545\nMn O F\n8 14 2\ndirect\n0.373586 0.352764 0.116043 Mn\n0.115707 0.668271 0.374194 Mn\n0.133956 0.852763 0.876414 Mn\n0.875806 0.168272 0.134292 Mn\n0.381832 0.128290 0.632819 Mn\n0.623351 0.854242 0.371150 Mn\n0.617181 0.628290 0.868168 Mn\n0.878850 0.354242 0.626649 Mn\n0.825220 0.385946 0.906037 O\n0.929572 0.390984 0.347787 O\n0.671632 0.610381 0.591188 O\n0.418901 0.380792 0.840604 O\n0.902213 0.890984 0.320428 O\n0.658812 0.110381 0.578368 O\n0.409395 0.880792 0.831099 O\n0.078629 0.618541 0.656825 O\n0.097404 0.111565 0.675995 O\n0.343962 0.885946 0.424780 O\n0.574006 0.611566 0.152595 O\n0.173117 0.618302 0.095467 O\n0.154533 0.118302 0.076883 O\n0.593175 0.118542 0.171371 O\n0.332569 0.379921 0.413413 F\n0.836587 0.879922 0.917431 F\n",
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}