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{
"id": "jvasp-117371",
"created_at": "2022-09-04T14:38:27.103793Z",
"updated_at": "2022-09-04T14:38:27.103826Z",
"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
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{
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"structure_string": "Pa1 Tc2 Sn1\n1.0\n4.110257 -0.000000 2.373058\n1.370086 3.875188 2.373058\n0.000000 0.000000 4.746116\nPa Tc Sn\n1 2 1\ndirect\n0.500001 0.500000 0.500000 Pa\n0.750001 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Pa1 Tc2 Sn1",
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{
"id": "jvasp-15008",
"created_at": "2022-09-04T14:35:58.054797Z",
"updated_at": "2022-09-04T14:35:58.054817Z",
"structure_string": "Nb6 Ga2\n1.0\n5.194063 0.000000 -0.000000\n0.000000 5.194063 -0.000000\n-0.000000 -0.000000 5.194063\nNb Ga\n6 2\ndirect\n0.250000 0.000000 0.500000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.750000 0.000000 Nb\n0.500000 0.250000 0.000000 Nb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
"nsites": 8,
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"density_atomic": 0.05709109174505803,
"volume": 140.1269402190492,
"volume_molar": 10.548301978340245,
"formula_full": "Nb6 Ga2",
"formula_reduced": "Nb3Ga",
"formula_anonymous": "AB3",
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"spacegroup": 223
},
{
"id": "jvasp-92679",
"created_at": "2022-09-04T14:36:20.450392Z",
"updated_at": "2022-09-04T14:36:20.450411Z",
"structure_string": "U1 B1 Rh3\n1.0\n4.226786 -0.000000 0.000000\n-0.000000 4.226786 -0.000000\n0.000000 -0.000000 4.226786\nU B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n",
"nsites": 5,
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"volume": 75.51457471011126,
"volume_molar": 9.095187966716525,
"formula_full": "U1 B1 Rh3",
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"spacegroup": 221
},
{
"id": "jvasp-62570",
"created_at": "2022-09-04T14:36:07.106792Z",
"updated_at": "2022-09-04T14:36:07.106818Z",
"structure_string": "U1 B1 Rh3\n1.0\n4.226779 0.000000 0.000000\n0.000000 4.226779 0.000000\n-0.000000 -0.000000 4.226779\nU B Rh\n1 1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n",
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{
"id": "jvasp-12551",
"created_at": "2022-09-04T14:38:13.661966Z",
"updated_at": "2022-09-04T14:38:13.661975Z",
"structure_string": "Y1 H3 C3 O6\n1.0\n5.559706 -0.001939 -2.657770\n-4.215818 3.624529 -2.657770\n-0.000719 -0.001939 6.162311\nY H C O\n1 3 3 6\ndirect\n0.004774 0.004774 0.004774 Y\n0.362804 0.362804 0.846795 H\n0.362804 0.846796 0.362804 H\n0.846796 0.362804 0.362804 H\n0.149623 0.611170 0.611170 C\n0.611170 0.149623 0.611170 C\n0.611170 0.611170 0.149623 C\n0.342414 0.594687 0.594687 O\n0.890431 0.283914 0.890430 O\n0.890431 0.890430 0.283914 O\n0.283914 0.890430 0.890430 O\n0.594687 0.342414 0.594687 O\n0.594687 0.594687 0.342414 O\n",
"nsites": 13,
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"density_atomic": 0.1047787212940862,
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"formula_full": "Y1 H3 C3 O6",
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"spacegroup": 160
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{
"id": "jvasp-110526",
"created_at": "2022-09-04T14:38:38.497410Z",
"updated_at": "2022-09-04T14:38:38.497444Z",
"structure_string": "V3 Rh5\n1.0\n5.408007 -0.001164 0.000000\n-2.675551 4.699784 0.000000\n0.000000 0.000000 4.315140\nV Rh\n3 5\ndirect\n0.910950 0.089051 0.000000 V\n0.581538 0.418462 0.500000 V\n0.087090 0.912909 0.500000 V\n0.416229 0.583771 0.000000 Rh\n0.592303 0.910449 0.500000 Rh\n0.089551 0.407697 0.500000 Rh\n0.411240 0.088899 0.000000 Rh\n0.911102 0.588761 0.000000 Rh\n",
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"elements": [
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"volume": 109.66216497073015,
"volume_molar": 8.255012418750978,
"formula_full": "V3 Rh5",
"formula_reduced": "V3Rh5",
"formula_anonymous": "A3B5",
"energy_above_hull": 3.9639847,
"spacegroup": 38
},
{
"id": "jvasp-112060",
"created_at": "2022-09-04T14:38:43.641476Z",
"updated_at": "2022-09-04T14:38:43.641502Z",
"structure_string": "Sn1 H6 C4 O6\n1.0\n4.875641 -0.138950 0.468789\n0.761131 5.066481 0.859974\n-0.097953 0.150295 6.598123\nSn H C O\n1 6 4 6\ndirect\n0.012998 0.821169 0.692724 Sn\n0.344401 0.176693 0.069534 H\n0.230277 0.485503 0.142181 H\n0.681567 0.465628 0.315973 H\n0.795731 0.156842 0.243296 H\n-0.023436 0.157789 0.917400 H\n0.049449 0.484558 0.468045 H\n0.416354 0.355495 0.103959 C\n0.609639 0.286828 0.281522 C\n0.543346 0.493726 0.905567 C\n0.482633 0.148564 0.479893 C\n0.042345 0.968256 0.944370 O\n0.983654 0.674086 0.441073 O\n0.627430 0.062526 0.636217 O\n0.222656 0.128563 0.490563 O\n0.803320 0.513740 0.894870 O\n0.398516 0.579710 0.749251 O\n",
"nsites": 17,
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"formula_full": "Sn1 H6 C4 O6",
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{
"id": "jvasp-14680",
"created_at": "2022-09-04T14:36:40.173967Z",
"updated_at": "2022-09-04T14:36:40.173990Z",
"structure_string": "Cr1 B2\n1.0\n1.480371 -2.564079 0.000000\n1.480371 2.564079 -0.000000\n-0.000000 -0.000000 3.041200\nCr B\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
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},
{
"id": "jvasp-78472",
"created_at": "2022-09-04T14:37:11.119323Z",
"updated_at": "2022-09-04T14:37:11.119341Z",
"structure_string": "Cr1 B2\n1.0\n-1.480356 -2.564051 0.000000\n-1.480360 2.564053 0.000000\n0.000000 0.000000 -3.041176\nCr B\n1 2\ndirect\n0.999968 0.000002 0.000000 Cr\n0.333302 0.666668 0.500001 B\n0.666633 0.333333 0.500001 B\n",
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},
{
"id": "jvasp-41582",
"created_at": "2022-09-04T14:37:34.917646Z",
"updated_at": "2022-09-04T14:37:34.917668Z",
"structure_string": "Ti2 Mn1 Ru1\n1.0\n0.000000 3.027398 3.027398\n3.027398 -0.000000 3.027398\n3.027398 3.027398 0.000000\nTi Mn Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500001 0.500001 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Ru\n",
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{
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"created_at": "2022-09-04T14:38:09.848733Z",
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"structure_string": "Nd1 C2\n1.0\n3.393349 0.000000 -1.800791\n-0.955648 3.256002 -1.800791\n0.066037 0.088206 4.221990\nNd C\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.400274 0.400274 0.800546 C\n0.599727 0.599727 0.199455 C\n",
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}
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}