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{
"id": "jvasp-32903",
"created_at": "2022-09-04T14:36:38.740555Z",
"updated_at": "2022-09-04T14:36:38.740576Z",
"structure_string": "Cr6 H2 O16\n1.0\n3.586981 0.000000 0.000000\n0.000000 5.893374 -2.990170\n0.000000 -3.400555 14.703782\nCr H O\n6 2 16\ndirect\n0.250000 0.683534 0.920000 Cr\n0.750000 0.316466 0.080000 Cr\n0.750000 -0.152874 0.811151 Cr\n0.250000 0.152875 0.188849 Cr\n0.250000 0.616559 0.461011 Cr\n0.750000 0.383441 0.538988 Cr\n0.250000 0.896996 0.250433 H\n0.750000 0.103004 0.749567 H\n0.250000 0.475911 0.541272 O\n0.750000 0.524089 0.458728 O\n0.750000 0.476584 0.672624 O\n0.750000 0.198039 0.169857 O\n0.250000 0.797468 0.060059 O\n0.750000 0.072738 0.447620 O\n0.250000 0.801961 0.830143 O\n0.250000 0.523416 0.327376 O\n0.250000 0.370974 0.833642 O\n0.750000 -0.084151 0.714606 O\n0.750000 0.202532 0.939940 O\n0.750000 0.629026 0.166358 O\n0.250000 0.927262 0.552380 O\n0.250000 0.226736 0.075343 O\n0.750000 0.773264 0.924657 O\n0.250000 0.084152 0.285394 O\n",
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{
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"structure_string": "Cr6 Ge2 N2\n1.0\n4.003805 -0.000056 -0.000044\n0.000092 5.289196 0.000070\n-0.000064 0.000035 5.289158\nCr Ge N\n6 2 2\ndirect\n0.915708 0.704912 0.795082 Cr\n0.915710 0.295086 0.204920 Cr\n0.499990 0.000000 0.000001 Cr\n0.084298 0.795082 0.295087 Cr\n0.084303 0.204915 0.704916 Cr\n0.500003 0.500000 0.499998 Cr\n0.439042 0.500006 0.000003 Ge\n0.560957 -0.000004 0.499999 Ge\n0.000006 0.500003 0.500000 N\n-0.000009 0.000002 -0.000003 N\n",
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{
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"created_at": "2022-09-04T14:38:12.631888Z",
"updated_at": "2022-09-04T14:38:12.631925Z",
"structure_string": "Cr6 Ge2\n1.0\n4.576948 -0.000000 0.000000\n-0.000000 4.576948 0.000000\n0.000000 0.000000 4.576948\nCr Ge\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 8,
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"volume": 95.87998003720448,
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{
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"created_at": "2022-09-04T14:37:44.790516Z",
"updated_at": "2022-09-04T14:37:44.790548Z",
"structure_string": "Cr6 Ga2\n1.0\n4.579576 0.000000 0.000000\n0.000000 4.579576 -0.000000\n-0.000000 0.000000 4.579576\nCr Ga\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750001 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750001 Cr\n0.500000 0.750001 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
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{
"id": "jvasp-35602",
"created_at": "2022-09-04T14:37:33.197669Z",
"updated_at": "2022-09-04T14:37:33.197695Z",
"structure_string": "Cr6 Co2\n1.0\n2.530722 -4.383339 0.000000\n2.530722 4.383339 -0.000000\n-0.000000 0.000000 4.071630\nCr Co\n6 2\ndirect\n0.669461 0.834730 0.250000 Cr\n0.330538 0.165269 0.750000 Cr\n0.165269 0.834731 0.250000 Cr\n0.834731 0.165269 0.750000 Cr\n0.165269 0.330538 0.250000 Cr\n0.834730 0.669461 0.750000 Cr\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n",
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{
"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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"density": 2.943168383696843,
"density_atomic": 0.04477070657813781,
"volume": 536.0648029557691,
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"formula_full": "Cr6 Cl18",
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{
"id": "jvasp-102776",
"created_at": "2022-09-04T14:36:51.514232Z",
"updated_at": "2022-09-04T14:36:51.514250Z",
"structure_string": "Cr6 C3 N1\n1.0\n4.815312 0.004652 0.103602\n4.001284 2.678988 0.103602\n0.070834 0.021561 6.906578\nCr C N\n6 3 1\ndirect\n0.598187 0.598188 0.241202 Cr\n0.401811 0.401811 0.758797 Cr\n0.858987 0.858988 0.437723 Cr\n0.141011 0.141011 0.562277 Cr\n0.851784 0.851785 0.080315 Cr\n0.148214 0.148215 0.919685 Cr\n0.499999 0.500000 0.500000 C\n0.247155 0.247155 0.261925 C\n0.752843 0.752845 0.738074 C\n0.499999 0.500000 -0.000000 N\n",
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"density": 6.758492266005466,
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"volume": 88.94597948043867,
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"formula_full": "Cr6 C3 N1",
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"formula_anonymous": "AB3C6",
"energy_above_hull": 6.202997765,
"spacegroup": 12
},
{
"id": "jvasp-108140",
"created_at": "2022-09-04T14:38:28.656729Z",
"updated_at": "2022-09-04T14:38:28.656750Z",
"structure_string": "Cr6 C3 N1\n1.0\n4.825331 -0.003350 0.000000\n-4.023767 2.663293 0.000000\n-0.000000 -0.000000 6.969379\nCr C N\n6 3 1\ndirect\n0.596963 0.403036 -0.000000 Cr\n0.389050 0.610948 0.500000 Cr\n0.863228 0.136772 0.169197 Cr\n0.147885 0.852113 0.315784 Cr\n0.863228 0.136772 0.830803 Cr\n0.147885 0.852113 0.684217 Cr\n0.502074 0.497924 0.257279 C\n0.502074 0.497924 0.742721 C\n0.244269 0.755729 -0.000000 C\n0.743336 0.256663 0.500000 N\n",
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"density_atomic": 0.11176752351398848,
"volume": 89.47142860106791,
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"formula_full": "Cr6 C3 N1",
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"spacegroup": 38
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{
"id": "jvasp-4282",
"created_at": "2022-09-04T14:38:14.940535Z",
"updated_at": "2022-09-04T14:38:14.940544Z",
"structure_string": "Cr6 Br18\n1.0\n3.173510 -5.496681 0.000000\n3.173510 5.496681 0.000000\n0.000000 -0.000000 18.250974\nCr Br\n6 18\ndirect\n0.000000 -0.000000 -0.000270 Cr\n-0.000000 0.000000 0.666938 Cr\n0.333333 0.666667 0.333066 Cr\n0.333333 0.666667 0.000265 Cr\n0.666667 0.333333 0.666403 Cr\n0.666667 0.333333 0.333595 Cr\n0.684032 0.665697 0.745222 Br\n0.982628 0.667636 0.588124 Br\n0.685008 0.017372 0.588124 Br\n0.332364 0.314992 0.588124 Br\n0.000975 0.351674 0.411878 Br\n0.350699 0.999025 0.411878 Br\n0.648326 0.649301 0.411878 Br\n-0.000974 0.648323 0.254781 Br\n0.017364 0.332363 0.078546 Br\n0.351677 0.350702 0.254781 Br\n0.334303 0.018335 0.745222 Br\n0.314998 0.982636 0.078546 Br\n0.667637 0.685001 0.078546 Br\n0.018338 0.684034 0.921449 Br\n0.665696 0.981662 0.921449 Br\n0.315966 0.334304 0.921449 Br\n0.649298 0.000974 0.254781 Br\n0.981665 0.315968 0.745222 Br\n",
"nsites": 24,
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"formula_full": "Cr6 Br18",
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{
"id": "jvasp-102775",
"created_at": "2022-09-04T14:36:50.043581Z",
"updated_at": "2022-09-04T14:36:50.043595Z",
"structure_string": "Cr6 B1 C3\n1.0\n4.818845 0.001688 0.000000\n-3.978354 2.719186 0.000000\n0.000000 0.000000 6.927791\nCr B C\n6 1 3\ndirect\n0.854644 0.145359 0.184553 Cr\n0.137502 0.862501 0.318217 Cr\n0.854644 0.145359 0.815447 Cr\n0.137502 0.862501 0.681783 Cr\n0.602482 0.397521 -0.000000 Cr\n0.415514 0.584489 0.500000 Cr\n0.756723 0.243279 0.500000 B\n0.497604 0.502398 0.242915 C\n0.497604 0.502398 0.757084 C\n0.245800 0.754203 -0.000000 C\n",
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"volume": 90.82369555616377,
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{
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"created_at": "2022-09-04T14:36:01.274760Z",
"updated_at": "2022-09-04T14:36:01.274786Z",
"structure_string": "Cr6 B14 Br2 O26\n1.0\n7.457896 -0.000000 4.305819\n2.485966 7.031372 4.305819\n0.000000 0.000000 8.611637\nCr B Br O\n6 14 2 26\ndirect\n0.500001 0.500000 -0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.080223 0.759334 0.080222 B\n0.250001 0.750000 0.750000 B\n0.250001 0.750000 0.250000 B\n0.750001 0.250000 0.750000 B\n0.250000 0.250000 0.750000 B\n0.750001 0.250000 0.250000 B\n0.080222 0.080222 0.080222 B\n0.580223 0.580222 0.259334 B\n0.259334 0.580222 0.580223 B\n0.580223 0.259334 0.580223 B\n0.759334 0.080222 0.080222 B\n0.080222 0.080222 0.759334 B\n0.580223 0.580222 0.580223 B\n0.750001 0.750000 0.250000 B\n0.250000 0.250000 0.250000 Br\n0.750001 0.750000 0.750000 Br\n0.000000 0.000000 0.000000 O\n0.704660 0.935754 0.101796 O\n0.101796 0.257790 0.704659 O\n0.204659 0.601795 0.435755 O\n0.757790 0.204659 0.435755 O\n0.757791 0.601795 0.204659 O\n0.757791 0.435754 0.601796 O\n0.935755 0.704659 0.257790 O\n0.257790 0.704659 0.101796 O\n0.257791 0.935754 0.704659 O\n0.935755 0.101796 0.704659 O\n0.704659 0.101796 0.257790 O\n0.101796 0.704659 0.935755 O\n0.704659 0.257790 0.935755 O\n0.101796 0.935754 0.257790 O\n0.935755 0.257790 0.101796 O\n0.204659 0.435754 0.757790 O\n0.435755 0.204659 0.601796 O\n0.435755 0.757790 0.204659 O\n0.601796 0.204659 0.757790 O\n0.204660 0.757790 0.601796 O\n0.601796 0.435754 0.204659 O\n0.257790 0.101796 0.935755 O\n0.601796 0.757790 0.435755 O\n0.435755 0.601795 0.757790 O\n0.500001 0.500000 0.500000 O\n",
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"volume": 451.58770902331884,
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"formula_full": "Cr6 B14 Br2 O26",
"formula_reduced": "Cr3B7BrO13",
"formula_anonymous": "AB3C7D13",
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{
"id": "jvasp-8510",
"created_at": "2022-09-04T14:37:06.749495Z",
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"structure_string": "Cr6 As3\n1.0\n3.215433 -5.569292 0.000000\n3.215433 5.569292 0.000000\n-0.000000 0.000000 3.590619\nCr As\n6 3\ndirect\n0.397374 -0.000000 0.500000 Cr\n0.602626 0.602626 0.500000 Cr\n-0.000000 0.397374 0.500000 Cr\n-0.000000 0.748315 0.000000 Cr\n0.251684 0.251684 0.000000 Cr\n0.748315 -0.000000 0.000000 Cr\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n",
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]
}