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{
"id": "jvasp-22612",
"created_at": "2022-09-04T14:37:03.391073Z",
"updated_at": "2022-09-04T14:37:03.391094Z",
"structure_string": "Cr1 Cd1 F6\n1.0\n4.546499 0.036592 3.230519\n1.687245 4.221990 3.230518\n0.053565 0.036594 5.577099\nCr Cd F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.499999 0.500001 Cd\n0.377227 0.062052 0.785716 F\n0.062053 0.785715 0.377227 F\n0.214285 0.622773 0.937948 F\n0.937948 0.214283 0.622775 F\n0.622774 0.937947 0.214286 F\n0.785715 0.377225 0.062053 F\n",
"nsites": 8,
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"volume": 105.64734455511868,
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"formula_full": "Cr1 Cd1 F6",
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{
"id": "jvasp-91975",
"created_at": "2022-09-04T14:35:49.973045Z",
"updated_at": "2022-09-04T14:35:49.973068Z",
"structure_string": "Cr1 Cd1 F6\n1.0\n4.550405 0.035196 3.230747\n1.687364 4.226136 3.230746\n0.051521 0.035198 5.580435\nCr Cd F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500001 0.500001 Cd\n0.377163 0.062974 0.785279 F\n0.062972 0.785280 0.377164 F\n0.214720 0.622838 0.937028 F\n0.937027 0.214723 0.622837 F\n0.622836 0.937029 0.214722 F\n0.785279 0.377164 0.062973 F\n",
"nsites": 8,
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"formula_full": "Cr1 Cd1 F6",
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{
"id": "jvasp-24254",
"created_at": "2022-09-04T14:37:48.600842Z",
"updated_at": "2022-09-04T14:37:48.600863Z",
"structure_string": "Cr1 Cd1 F6\n1.0\n4.546499 0.036592 3.230519\n1.687245 4.221990 3.230518\n0.053565 0.036594 5.577099\nCr Cd F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.499999 0.500001 Cd\n0.377227 0.062052 0.785716 F\n0.062053 0.785715 0.377227 F\n0.214285 0.622773 0.937948 F\n0.937948 0.214283 0.622775 F\n0.622774 0.937947 0.214286 F\n0.785715 0.377225 0.062053 F\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cd-Cr-F",
"density": 4.375783969041798,
"density_atomic": 0.07572362593388435,
"volume": 105.64734455511868,
"volume_molar": 7.952789747889303,
"formula_full": "Cr1 Cd1 F6",
"formula_reduced": "CrCdF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.01318875,
"spacegroup": 148
},
{
"id": "jvasp-11664",
"created_at": "2022-09-04T14:37:32.201238Z",
"updated_at": "2022-09-04T14:37:32.201269Z",
"structure_string": "Cr2 Cd2 O8\n1.0\n5.221120 0.035515 -0.000000\n-2.080981 4.788619 0.000000\n0.000000 0.000000 6.984171\nCr Cd O\n2 2 8\ndirect\n0.635466 0.364535 0.250000 Cr\n0.364535 0.635466 0.750000 Cr\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.717540 0.766808 0.750000 O\n0.282461 0.233194 0.250000 O\n0.766807 0.717540 0.250000 O\n0.233193 0.282461 0.750000 O\n0.258172 0.741829 0.942935 O\n0.741829 0.258172 0.442935 O\n0.741829 0.258172 0.057065 O\n0.258172 0.741829 0.557065 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"Cd",
"O"
],
"chemical_system": "Cd-Cr-O",
"density": 4.331251683343286,
"density_atomic": 0.06851892446983993,
"volume": 175.13409751903004,
"volume_molar": 8.78901822612638,
"formula_full": "Cr2 Cd2 O8",
"formula_reduced": "CrCdO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.0321168583333327,
"spacegroup": 63
},
{
"id": "jvasp-35733",
"created_at": "2022-09-04T14:37:35.610844Z",
"updated_at": "2022-09-04T14:37:35.610862Z",
"structure_string": "Cr1 Cd1 Te2\n1.0\n4.542143 0.000000 0.000000\n0.000000 4.542143 0.000000\n0.000000 0.000000 6.357962\nCr Cd Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.771547 Te\n0.000000 0.500000 0.228452 Te\n",
"nsites": 4,
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"elements": [
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"Cd",
"Te"
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"chemical_system": "Cd-Cr-Te",
"density": 5.3119305921091655,
"density_atomic": 0.030494425612994938,
"volume": 131.17151477991553,
"volume_molar": 19.748333142676795,
"formula_full": "Cr1 Cd1 Te2",
"formula_reduced": "CrCdTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.1580056708333333,
"spacegroup": 115
},
{
"id": "jvasp-8556",
"created_at": "2022-09-04T14:36:51.442564Z",
"updated_at": "2022-09-04T14:36:51.442584Z",
"structure_string": "Cr2 Cl4\n1.0\n3.592068 0.000000 0.000000\n0.000000 5.808808 0.000000\n0.000000 -0.000000 6.191867\nCr Cl\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.777024 0.164340 Cl\n0.500000 0.222976 0.835660 Cl\n0.000000 0.722976 0.664341 Cl\n0.000000 0.277024 0.335660 Cl\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cl-Cr",
"density": 3.1592588165598734,
"density_atomic": 0.04644062541771715,
"volume": 129.19722648073972,
"volume_molar": 12.967398061143566,
"formula_full": "Cr2 Cl4",
"formula_reduced": "CrCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1580351783333338,
"spacegroup": 58
},
{
"id": "jvasp-93450",
"created_at": "2022-09-04T14:35:48.764311Z",
"updated_at": "2022-09-04T14:35:48.764333Z",
"structure_string": "Cr2 Cl4\n1.0\n0.000000 0.000000 -3.592874\n0.000000 -5.808651 0.000000\n-6.190166 -0.000000 0.000000\nCr Cl\n2 4\ndirect\n0.499999 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.499999 0.777155 0.164531 Cl\n0.499999 0.222845 0.835469 Cl\n0.000000 0.722845 0.664532 Cl\n0.000000 0.277155 0.335469 Cl\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cl-Cr",
"density": 3.1595034257030714,
"density_atomic": 0.046444221135020676,
"volume": 129.18722401560044,
"volume_molar": 12.966394123593306,
"formula_full": "Cr2 Cl4",
"formula_reduced": "CrCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.1580518450000004,
"spacegroup": 58
},
{
"id": "jvasp-5365",
"created_at": "2022-09-04T14:36:01.963813Z",
"updated_at": "2022-09-04T14:36:01.963836Z",
"structure_string": "Cr2 Cl6\n1.0\n5.903550 0.001421 -0.948617\n-3.178964 4.974544 -0.948617\n-0.010562 -0.019290 6.067722\nCr Cl\n2 6\ndirect\n0.166550 0.833450 -0.000001 Cr\n0.833450 0.166549 -0.000001 Cr\n0.072361 0.425000 0.768796 Cl\n0.575000 0.927639 0.231202 Cl\n0.778335 0.778334 0.766078 Cl\n0.221665 0.221665 0.233921 Cl\n0.425000 0.072360 0.768796 Cl\n0.927640 0.574999 0.231202 Cl\n",
"nsites": 8,
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"elements": [
"Cr",
"Cl"
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"chemical_system": "Cl-Cr",
"density": 2.9544652882595352,
"density_atomic": 0.044942552131460256,
"volume": 178.00502242505976,
"volume_molar": 13.399641262883332,
"formula_full": "Cr2 Cl6",
"formula_reduced": "CrCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.981237400625,
"spacegroup": 12
},
{
"id": "jvasp-22632",
"created_at": "2022-09-04T14:36:41.381453Z",
"updated_at": "2022-09-04T14:36:41.381482Z",
"structure_string": "Cr2 Cl6\n1.0\n5.196435 0.057507 4.097875\n2.020070 4.788065 4.097873\n0.085647 0.057511 6.617263\nCr Cl\n2 6\ndirect\n0.666694 0.666695 0.666693 Cr\n0.333305 0.333306 0.333305 Cr\n0.582638 0.921642 0.260205 Cl\n0.739793 0.417362 0.078359 Cl\n0.260206 0.582639 0.921640 Cl\n0.078359 0.739795 0.417360 Cl\n0.417361 0.078359 0.739793 Cl\n0.921640 0.260207 0.582638 Cl\n",
"nsites": 8,
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"density": 3.257099008583266,
"density_atomic": 0.049546137019201276,
"volume": 161.46566576723535,
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"formula_full": "Cr2 Cl6",
"formula_reduced": "CrCl3",
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"spacegroup": 148
},
{
"id": "jvasp-29601",
"created_at": "2022-09-04T14:38:17.955201Z",
"updated_at": "2022-09-04T14:38:17.955228Z",
"structure_string": "Cr6 Cl18\n1.0\n5.972620 -0.000000 -0.000000\n-2.986310 5.172440 0.000000\n0.000000 0.000000 17.352296\nCr Cl\n6 18\ndirect\n0.999836 0.000164 0.666667 Cr\n0.666506 0.333494 0.666667 Cr\n0.999836 0.999673 0.333333 Cr\n0.666506 0.333011 0.333333 Cr\n0.666989 0.333494 0.000000 Cr\n0.000327 0.000164 0.000000 Cr\n0.333164 0.018458 0.589912 Cl\n0.684803 0.666822 0.589911 Cl\n0.684803 0.017981 0.410089 Cl\n0.333658 0.315136 0.076771 Cl\n0.982019 0.666822 0.076756 Cl\n0.981478 0.666343 0.410104 Cl\n0.982019 0.315197 0.923244 Cl\n0.684864 0.018522 0.743438 Cl\n0.981542 0.666836 0.743422 Cl\n0.333164 0.314706 0.410088 Cl\n0.981542 0.314706 0.256578 Cl\n0.333178 0.315197 0.743423 Cl\n0.333178 0.017981 0.256577 Cl\n0.685294 0.018458 0.076755 Cl\n0.981478 0.315136 0.589896 Cl\n0.685294 0.666836 0.923245 Cl\n0.684864 0.666343 0.256562 Cl\n0.333658 0.018522 0.923229 Cl\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cl-Cr",
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"volume": 536.0648029557691,
"volume_molar": 13.45107374950544,
"formula_full": "Cr6 Cl18",
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},
{
"id": "jvasp-3747",
"created_at": "2022-09-04T14:35:53.682481Z",
"updated_at": "2022-09-04T14:35:53.682506Z",
"structure_string": "Cr2 Cl2 O2\n1.0\n3.204873 0.000000 0.000000\n0.000000 3.862310 0.000000\n0.000000 0.000000 7.717241\nCr Cl O\n2 2 2\ndirect\n0.000000 0.000000 0.110648 Cr\n0.500000 0.500000 0.889352 Cr\n0.000000 0.500000 0.670268 Cl\n0.500000 0.000000 0.329731 Cl\n0.500000 0.000000 0.946753 O\n0.000000 0.500000 0.053246 O\n",
"nsites": 6,
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],
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"density": 3.596526586549644,
"density_atomic": 0.06281035305133209,
"volume": 95.52565315301553,
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"formula_full": "Cr2 Cl2 O2",
"formula_reduced": "CrClO",
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"spacegroup": 59
},
{
"id": "jvasp-103538",
"created_at": "2022-09-04T14:36:35.435785Z",
"updated_at": "2022-09-04T14:36:35.435795Z",
"structure_string": "Cr2 Cl2 O2\n1.0\n3.204396 0.000000 0.000000\n-0.000000 3.861893 0.000000\n0.000000 0.000000 7.719426\nCr Cl O\n2 2 2\ndirect\n0.249999 0.250000 0.110631 Cr\n0.750002 0.750000 0.889370 Cr\n0.249999 0.750000 0.670321 Cl\n0.750002 0.250000 0.329679 Cl\n0.750002 0.250000 0.946752 O\n0.249999 0.750000 0.053249 O\n",
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"formula_full": "Cr2 Cl2 O2",
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}
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}