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{
"id": "jvasp-75623",
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"structure_string": "Ga1 As1 Rh2\n1.0\n0.000000 3.134044 3.134044\n3.134044 -0.000000 3.134044\n3.134044 3.134044 0.000000\nGa As Rh\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Ga\n0.499999 0.499999 0.499999 As\n0.000000 0.000000 0.000000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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"structure_string": "Pb2 S2\n1.0\n4.122223 0.000000 0.000000\n-2.061112 3.569886 0.000000\n0.000000 0.000000 7.481065\nPb S\n2 2\ndirect\n-0.000003 -0.000005 0.480580 Pb\n0.000003 0.000005 0.980580 Pb\n0.333329 0.666659 0.698619 S\n0.666671 0.333342 0.198620 S\n",
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{
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"structure_string": "P4 H4 S4 F8\n1.0\n9.129453 0.000000 -1.360184\n0.000000 4.267529 0.000000\n0.004990 0.000000 8.306532\nP H S F\n4 4 4 8\ndirect\n0.273574 0.029639 0.581958 P\n0.726426 0.529639 0.918042 P\n0.726426 0.970361 0.418042 P\n0.273574 0.470361 0.081958 P\n0.238332 0.804518 0.459185 H\n0.761668 0.304518 0.040815 H\n0.761668 0.195482 0.540815 H\n0.238332 0.695482 0.959185 H\n0.123096 0.248083 0.166472 S\n0.876903 0.748084 0.333528 S\n0.876903 0.751917 0.833528 S\n0.123096 0.251917 0.666472 S\n0.389014 0.239406 0.508168 F\n0.610986 0.739407 0.991832 F\n0.610986 0.760594 0.491833 F\n0.389014 0.260594 0.008168 F\n0.383913 0.842082 0.710712 F\n0.616087 0.342082 0.789288 F\n0.616087 0.157918 0.289288 F\n0.383913 0.657918 0.210712 F\n",
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"formula_full": "P4 H4 S4 F8",
"formula_reduced": "PHSF2",
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{
"id": "jvasp-85302",
"created_at": "2022-09-04T14:35:58.033138Z",
"updated_at": "2022-09-04T14:35:58.033150Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.548836 0.000000 0.000000\n0.000000 7.373200 -0.047778\n0.000000 -0.035262 10.489974\nK Sn Br\n4 2 12\ndirect\n0.437386 0.981725 0.251921 K\n0.062614 0.481725 0.751921 K\n0.937386 0.518275 0.248078 K\n0.562615 0.018275 0.748078 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.701640 0.790292 0.462215 Br\n-0.002718 0.928927 0.752324 Br\n0.201640 0.709708 0.037785 Br\n0.298360 0.209708 0.537785 Br\n0.497282 0.571074 0.747675 Br\n0.002718 0.071074 0.247675 Br\n0.289533 0.199682 0.968984 Br\n0.710468 0.800319 0.031015 Br\n0.210467 0.699681 0.468984 Br\n0.502718 0.428927 0.252324 Br\n0.789533 0.300319 0.531015 Br\n0.798360 0.290292 0.962215 Br\n",
"nsites": 18,
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"elements": [
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"volume": 583.8495589525152,
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"formula_full": "K4 Sn2 Br12",
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{
"id": "jvasp-43976",
"created_at": "2022-09-04T14:35:58.027917Z",
"updated_at": "2022-09-04T14:35:58.027935Z",
"structure_string": "Li4 Mn2 F8\n1.0\n-4.235927 4.235927 -0.000000\n4.235927 -0.000000 4.235927\n4.235927 4.235927 -0.000000\nLi Mn F\n4 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.125000 0.250000 0.125000 Mn\n0.875001 0.750001 0.875001 Mn\n0.739308 0.478616 0.282077 F\n0.739308 0.021384 0.739308 F\n0.739308 0.478616 0.739308 F\n0.282077 0.021384 0.739308 F\n0.717924 0.978617 0.260693 F\n0.260693 0.521385 0.260693 F\n0.260693 0.978617 0.260693 F\n0.260693 0.521385 0.717924 F\n",
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{
"id": "jvasp-64903",
"created_at": "2022-09-04T14:35:58.025441Z",
"updated_at": "2022-09-04T14:35:58.025451Z",
"structure_string": "Be2 Ni1 Mo1\n1.0\n-1.757097 1.757097 3.554681\n1.757097 -1.757097 3.554681\n1.757097 1.757097 -3.554681\nBe Ni Mo\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.750001 0.500001 Be\n0.750001 0.250000 0.500001 Ni\n0.500000 0.500000 0.000000 Mo\n",
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{
"id": "jvasp-64684",
"created_at": "2022-09-04T14:35:58.021564Z",
"updated_at": "2022-09-04T14:35:58.021588Z",
"structure_string": "Ba4 Hf1 In1\n1.0\n-0.000000 4.994725 4.994725\n4.994725 -0.000000 4.994725\n4.994725 4.994725 0.000000\nBa Hf In\n4 1 1\ndirect\n0.124900 0.625032 0.625032 Ba\n0.625032 0.625032 0.625032 Ba\n0.625032 0.124900 0.625032 Ba\n0.625032 0.625032 0.124900 Ba\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 In\n",
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],
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"volume": 249.20958447518962,
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"formula_full": "Ba4 Hf1 In1",
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{
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"created_at": "2022-09-04T14:35:58.012262Z",
"updated_at": "2022-09-04T14:35:58.012287Z",
"structure_string": "Ca1 B2 As1\n1.0\n0.000000 3.177331 3.177331\n3.177331 0.000000 3.177331\n3.177331 3.177331 0.000000\nCa B As\n1 2 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 B\n0.250000 0.250000 0.250000 B\n0.500000 0.500000 0.500000 As\n",
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{
"id": "jvasp-62754",
"created_at": "2022-09-04T14:35:58.011750Z",
"updated_at": "2022-09-04T14:35:58.011779Z",
"structure_string": "Pr2 B4 C4\n1.0\n3.829952 -0.000000 0.000000\n0.000000 3.829952 0.000000\n0.000000 0.000000 7.815654\nPr B C\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Pr\n0.000000 0.000000 0.750000 Pr\n0.500000 0.215987 0.500000 B\n0.500000 0.784012 0.500000 B\n0.784012 0.500000 0.000000 B\n0.215987 0.500000 0.000000 B\n0.186960 0.500000 0.500000 C\n0.813040 0.500000 0.500000 C\n0.500000 0.186960 0.000000 C\n0.500000 0.813040 0.000000 C\n",
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{
"id": "jvasp-87192",
"created_at": "2022-09-04T14:35:58.010386Z",
"updated_at": "2022-09-04T14:35:58.010411Z",
"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
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"formula_full": "K8 Li12 Fe4 O16",
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{
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"updated_at": "2022-09-04T14:35:58.007132Z",
"structure_string": "Ba4 Sr1 Ru1\n1.0\n-0.000000 5.063516 5.063516\n5.063516 0.000000 5.063516\n5.063516 5.063516 0.000000\nBa Sr Ru\n4 1 1\ndirect\n0.132275 0.622575 0.622575 Ba\n0.622575 0.622575 0.622575 Ba\n0.622575 0.132275 0.622575 Ba\n0.622575 0.622575 0.132275 Ba\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Ru\n",
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{
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"created_at": "2022-09-04T14:35:58.004069Z",
"updated_at": "2022-09-04T14:35:58.004081Z",
"structure_string": "Mn1 Be2 Cl2\n1.0\n-2.265437 2.265437 3.608821\n2.265437 -2.265437 3.608821\n2.265437 2.265437 -3.608821\nMn Be Cl\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750001 0.250000 0.500001 Be\n0.250000 0.750001 0.500001 Be\n0.697035 0.697035 0.000000 Cl\n0.302965 0.302965 0.000000 Cl\n",
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}