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{
"id": "jvasp-12505",
"created_at": "2022-09-04T14:37:32.719205Z",
"updated_at": "2022-09-04T14:37:32.719220Z",
"structure_string": "Th2 Cl8\n1.0\n6.823067 -0.025212 -1.973857\n-3.861256 5.625370 -1.973988\n0.013422 0.025212 7.102829\nTh Cl\n2 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.125000 0.875000 0.250000 Th\n0.202943 0.265757 0.562814 Cl\n0.640131 0.202943 0.437188 Cl\n0.359869 0.797057 0.562811 Cl\n0.797056 0.734243 0.437186 Cl\n0.797057 0.359870 0.062813 Cl\n0.734245 0.797057 0.937188 Cl\n0.202943 0.640130 0.937186 Cl\n0.265754 0.202943 0.062812 Cl\n",
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{
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"structure_string": "Yb4 Cu4 S8\n1.0\n3.915152 -0.000000 0.000000\n-0.000000 6.214654 0.000000\n0.000000 0.000000 13.884834\nYb Cu S\n4 4 8\ndirect\n0.250000 0.476730 0.135266 Yb\n0.750000 0.523270 0.864733 Yb\n0.750000 0.976729 0.364734 Yb\n0.250000 0.023270 0.635266 Yb\n0.250000 0.134901 0.946295 Cu\n0.750000 0.634901 0.553705 Cu\n0.750000 0.865098 0.053705 Cu\n0.250000 0.365098 0.446295 Cu\n0.250000 0.265209 0.797633 S\n0.750000 0.734790 0.202367 S\n0.750000 0.765209 0.702367 S\n0.250000 0.234790 0.297633 S\n0.250000 0.761040 0.969725 S\n0.250000 0.738959 0.469725 S\n0.750000 0.261040 0.530275 S\n0.750000 0.238959 0.030275 S\n",
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"formula_full": "Yb4 Cu4 S8",
"formula_reduced": "YbCuS2",
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},
{
"id": "jvasp-19931",
"created_at": "2022-09-04T14:35:59.620492Z",
"updated_at": "2022-09-04T14:35:59.620518Z",
"structure_string": "Ho1 Au2\n1.0\n3.472825 -0.000000 -1.319705\n-0.501500 3.436425 -1.319705\n-0.004668 -0.005399 5.216966\nHo Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.664357 0.664355 0.328713 Au\n0.335644 0.335643 0.671289 Au\n",
"nsites": 3,
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"elements": [
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"volume": 62.21032066231221,
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"formula_full": "Ho1 Au2",
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"spacegroup": 139
},
{
"id": "jvasp-110394",
"created_at": "2022-09-04T14:38:38.524600Z",
"updated_at": "2022-09-04T14:38:38.524624Z",
"structure_string": "Zn2 O4 F4\n1.0\n3.064768 -0.127114 -0.863367\n-1.196180 6.433440 -4.362855\n-0.549210 -3.052721 9.479222\nZn O F\n2 4 4\ndirect\n0.500016 0.250002 0.250001 Zn\n0.499985 0.749999 0.749999 Zn\n0.458901 0.843724 0.272507 O\n0.541124 0.656278 0.227495 O\n0.541100 0.156277 0.727494 O\n0.458877 0.343724 0.772506 O\n0.161094 0.296949 0.419941 F\n0.838909 0.203052 0.080058 F\n0.838907 0.703052 0.580059 F\n0.161092 0.796950 0.919942 F\n",
"nsites": 10,
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"elements": [
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"O",
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],
"chemical_system": "F-O-Zn",
"density": 3.2554486128701123,
"density_atomic": 0.07239328968067349,
"volume": 138.13434980106527,
"volume_molar": 8.318644982930929,
"formula_full": "Zn2 O4 F4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-106108",
"created_at": "2022-09-04T14:36:19.928267Z",
"updated_at": "2022-09-04T14:36:19.928299Z",
"structure_string": "Cd1 Ag1\n1.0\n3.058762 0.077976 0.000000\n-1.595730 2.610699 0.000000\n0.000000 0.000000 4.761701\nCd Ag\n1 1\ndirect\n0.333251 0.666750 0.500000 Cd\n0.666750 0.333252 0.000000 Ag\n",
"nsites": 2,
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"spacegroup": 187
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{
"id": "jvasp-47922",
"created_at": "2022-09-04T14:37:07.347448Z",
"updated_at": "2022-09-04T14:37:07.347464Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.870891 -0.000000 0.000000\n-0.000000 5.679341 0.000000\n0.000000 0.000000 10.721759\nLi Mn F\n4 4 16\ndirect\n0.626744 0.750000 0.069567 Li\n0.126744 0.250000 0.430433 Li\n0.873256 0.750000 0.569567 Li\n0.373256 0.250000 0.930433 Li\n0.566847 0.250000 0.243037 Mn\n0.066847 0.750000 0.256963 Mn\n0.933153 0.250000 0.743037 Mn\n0.433153 0.750000 0.756963 Mn\n0.204698 0.016610 0.822360 F\n0.204698 0.483389 0.822360 F\n0.704698 0.516610 0.677640 F\n0.704698 0.983390 0.677640 F\n0.241190 0.750000 0.611341 F\n0.133344 0.250000 0.599356 F\n0.866656 0.750000 0.400644 F\n0.795302 0.516610 0.177640 F\n0.295302 0.016610 0.322360 F\n0.295302 0.483389 0.322360 F\n0.741189 0.250000 0.888659 F\n0.795302 0.983390 0.177640 F\n0.258810 0.750000 0.111341 F\n0.366656 0.250000 0.099356 F\n0.758810 0.250000 0.388659 F\n0.633344 0.750000 0.900644 F\n",
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"density": 3.0875559682207343,
"density_atomic": 0.08091682693925234,
"volume": 296.60085433179194,
"volume_molar": 7.442383726342944,
"formula_full": "Li4 Mn4 F16",
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"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-64009",
"created_at": "2022-09-04T14:35:54.514177Z",
"updated_at": "2022-09-04T14:35:54.514197Z",
"structure_string": "Ba4 Ga1 P1\n1.0\n0.000000 4.871201 4.871201\n4.871201 0.000000 4.871201\n4.871201 4.871201 0.000000\nBa Ga P\n4 1 1\ndirect\n0.121613 0.626129 0.626129 Ba\n0.626129 0.626129 0.626129 Ba\n0.626129 0.121613 0.626129 Ba\n0.626129 0.626129 0.121613 Ba\n0.250000 0.250000 0.250000 Ga\n0.000000 0.000000 0.000000 P\n",
"nsites": 6,
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"elements": [
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"Ga",
"P"
],
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"density": 4.669038870681684,
"density_atomic": 0.02595452613272398,
"volume": 231.17355213182188,
"volume_molar": 23.202661182117158,
"formula_full": "Ba4 Ga1 P1",
"formula_reduced": "Ba4GaP",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.3527319508333333,
"spacegroup": 216
},
{
"id": "jvasp-76219",
"created_at": "2022-09-04T14:36:20.859330Z",
"updated_at": "2022-09-04T14:36:20.859360Z",
"structure_string": "Ca10 Sb6\n1.0\n9.031500 0.000000 0.000000\n-4.515751 7.821509 -0.000000\n0.000000 -0.000000 6.917966\nCa Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.252222 -0.000000 0.250000 Ca\n0.252222 0.252222 0.750000 Ca\n0.000000 0.747778 0.750000 Ca\n0.000000 0.252222 0.250000 Ca\n0.747778 0.747778 0.250000 Ca\n0.747778 -0.000000 0.750000 Ca\n0.611531 -0.000000 0.250000 Sb\n0.611531 0.611531 0.750000 Sb\n0.000000 0.388469 0.750000 Sb\n0.000000 0.611531 0.250000 Sb\n0.388469 0.388469 0.250000 Sb\n0.388469 -0.000000 0.750000 Sb\n",
"nsites": 16,
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"elements": [
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"density": 3.8442655613371683,
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"volume": 488.6848313761628,
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"formula_full": "Ca10 Sb6",
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},
{
"id": "jvasp-3123",
"created_at": "2022-09-04T14:36:08.820591Z",
"updated_at": "2022-09-04T14:36:08.820620Z",
"structure_string": "Sr2 Ag2 P2\n1.0\n2.213257 -3.833474 0.000000\n2.213257 3.833474 0.000000\n0.000000 0.000000 8.288173\nSr Ag P\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333334 0.666667 0.250000 Ag\n0.666667 0.333334 0.750000 Ag\n0.333334 0.666667 0.750000 P\n0.666667 0.333334 0.250000 P\n",
"nsites": 6,
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"volume": 140.6413970442782,
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"formula_full": "Sr2 Ag2 P2",
"formula_reduced": "SrAgP",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-93134",
"created_at": "2022-09-04T14:36:17.196309Z",
"updated_at": "2022-09-04T14:36:17.196328Z",
"structure_string": "La1 Mg6 Nb1\n1.0\n6.617131 -0.094238 0.000000\n-3.390178 5.683484 0.000000\n0.000000 0.000000 5.060905\nLa Mg Nb\n1 6 1\ndirect\n0.196955 0.303044 0.250000 La\n0.187212 0.829915 0.250000 Mg\n0.670084 0.312787 0.250000 Mg\n0.665645 0.834354 0.250000 Mg\n0.327575 0.686346 0.750001 Mg\n0.813653 0.172424 0.750001 Mg\n0.824912 0.675087 0.750001 Mg\n0.313960 0.186039 0.750001 Nb\n",
"nsites": 8,
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],
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"volume": 188.71545175588827,
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"formula_full": "La1 Mg6 Nb1",
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"formula_anonymous": "ABC6",
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"spacegroup": 38
},
{
"id": "jvasp-90586",
"created_at": "2022-09-04T14:36:01.854629Z",
"updated_at": "2022-09-04T14:36:01.854648Z",
"structure_string": "Li4 Mg4\n1.0\n10.801436 0.000000 0.232785\n0.000000 3.450157 0.000000\n-2.273150 0.000000 4.290397\nLi Mg\n4 4\ndirect\n0.867096 0.500000 0.616984 Li\n0.632905 0.000000 0.383018 Li\n0.367096 0.000000 0.616984 Li\n0.132904 0.500000 0.383018 Li\n0.616380 0.500000 0.866468 Mg\n0.883621 0.000000 0.133535 Mg\n0.116380 0.000000 0.866467 Mg\n0.383621 0.500000 0.133534 Mg\n",
"nsites": 8,
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"formula_full": "Li4 Mg4",
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{
"id": "jvasp-38517",
"created_at": "2022-09-04T14:38:00.538035Z",
"updated_at": "2022-09-04T14:38:00.538052Z",
"structure_string": "Li3 Mg3\n1.0\n3.422871 -0.000000 0.000000\n1.711436 7.288598 0.000000\n0.000000 0.000000 4.863497\nLi Mg\n3 3\ndirect\n0.305626 0.388746 0.000000 Li\n0.474846 0.050308 0.500000 Li\n0.136122 0.727756 0.500000 Li\n0.967961 0.064080 0.000000 Mg\n0.643282 0.713439 0.000000 Mg\n0.805499 0.389006 0.500000 Mg\n",
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}
]
}