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{
"id": "jvasp-119373",
"created_at": "2022-09-04T14:38:31.836547Z",
"updated_at": "2022-09-04T14:38:31.836575Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.923745 -0.000000 0.000000\n0.000000 5.339830 0.000000\n-0.000000 -0.000000 8.784999\nLi Mn F\n4 4 12\ndirect\n-0.000000 0.250000 0.201786 Li\n-0.000000 0.750000 0.798214 Li\n0.500000 0.750000 0.701786 Li\n0.500000 0.250000 0.298214 Li\n-0.000000 0.750000 0.402996 Mn\n-0.000000 0.250000 0.597004 Mn\n0.500000 0.750000 0.097004 Mn\n0.500000 0.250000 0.902996 Mn\n0.250000 0.046949 0.750000 F\n0.250000 0.546949 0.250000 F\n0.279625 0.588141 0.908410 F\n0.279625 0.088141 0.091590 F\n0.720376 0.911859 0.908410 F\n0.779626 0.411859 0.408410 F\n0.750001 0.953051 0.250000 F\n0.750001 0.453051 0.750000 F\n0.220375 0.088141 0.408410 F\n0.779626 0.911859 0.591590 F\n0.720376 0.411859 0.091590 F\n0.220375 0.588141 0.591590 F\n",
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{
"id": "jvasp-59144",
"created_at": "2022-09-04T14:38:32.436114Z",
"updated_at": "2022-09-04T14:38:32.436133Z",
"structure_string": "Sr8 Bi12\n1.0\n6.653830 -0.000000 0.000000\n-0.000000 6.867713 0.000000\n0.000000 0.000000 15.648182\nSr Bi\n8 12\ndirect\n0.940099 0.000000 0.250000 Sr\n0.559901 0.500000 0.250000 Sr\n0.059901 0.000000 0.750000 Sr\n0.440099 0.500000 0.750000 Sr\n0.750000 0.750000 0.000133 Sr\n0.750000 0.250000 0.499867 Sr\n0.250000 0.250000 0.999867 Sr\n0.250000 0.750000 0.500133 Sr\n0.578900 0.936149 0.653512 Bi\n0.578900 0.063851 0.846487 Bi\n0.078900 0.563850 0.153513 Bi\n0.078900 0.436149 0.346487 Bi\n0.421100 0.063851 0.346487 Bi\n0.750000 0.250000 0.069546 Bi\n0.250000 0.750000 0.930454 Bi\n0.250000 0.250000 0.569546 Bi\n0.921100 0.563850 0.653512 Bi\n0.750000 0.750000 0.430454 Bi\n0.421100 0.936149 0.153513 Bi\n0.921100 0.436149 0.846487 Bi\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sr8 Bi12",
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{
"id": "jvasp-28397",
"created_at": "2022-09-04T14:35:41.296429Z",
"updated_at": "2022-09-04T14:35:41.296449Z",
"structure_string": "Si4 S4\n1.0\n0.000000 -3.958761 0.000000\n-6.655928 0.000000 0.000000\n0.000000 0.000000 -23.940451\nSi S\n4 4\ndirect\n0.000000 0.000000 0.521726 Si\n0.000000 0.500000 0.521726 Si\n0.500000 0.000000 0.466184 Si\n0.500000 0.500000 0.466184 Si\n0.052490 0.750000 0.579275 S\n0.947510 0.250000 0.579275 S\n0.447487 0.750000 0.408634 S\n0.552513 0.250000 0.408634 S\n",
"nsites": 8,
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"elements": [
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"volume": 630.8124062557911,
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"formula_full": "Si4 S4",
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"spacegroup": 53
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{
"id": "jvasp-12149",
"created_at": "2022-09-04T14:35:44.665477Z",
"updated_at": "2022-09-04T14:35:44.665501Z",
"structure_string": "Nb4 Fe4 Te8\n1.0\n6.352178 -0.000000 0.000000\n0.000000 7.448612 0.000000\n0.000000 0.000000 7.983955\nNb Fe Te\n4 4 8\ndirect\n0.500000 0.500000 0.704000 Nb\n0.000000 0.500000 0.204000 Nb\n0.000000 0.500000 0.795999 Nb\n0.500000 0.500000 0.296000 Nb\n0.140227 0.610257 0.500000 Fe\n0.640227 0.389743 0.000000 Fe\n0.859773 0.389743 0.500000 Fe\n0.359773 0.610257 0.000000 Fe\n0.750000 0.183224 0.250000 Te\n0.246933 0.271800 0.000000 Te\n0.753067 0.728200 0.000000 Te\n0.250000 0.816776 0.250000 Te\n0.746933 0.728200 0.500000 Te\n0.253067 0.271800 0.500000 Te\n0.250000 0.816776 0.750000 Te\n0.750000 0.183224 0.750000 Te\n",
"nsites": 16,
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"elements": [
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"density": 7.102677450180533,
"density_atomic": 0.04235492240937175,
"volume": 377.76010649613954,
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"formula_full": "Nb4 Fe4 Te8",
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"formula_anonymous": "ABC2",
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"spacegroup": 53
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{
"id": "jvasp-86771",
"created_at": "2022-09-04T14:35:46.166692Z",
"updated_at": "2022-09-04T14:35:46.166719Z",
"structure_string": "Ag8 Se4\n1.0\n4.598021 0.000000 0.000000\n0.000000 7.291458 0.000000\n0.000000 0.000000 7.716922\nAg Se\n8 4\ndirect\n0.005134 0.099535 0.249974 Ag\n0.994866 0.099535 0.750025 Ag\n0.500000 0.610927 0.000000 Ag\n0.494866 0.900465 0.249974 Ag\n0.000000 0.389073 0.000000 Ag\n0.000000 0.389042 0.500000 Ag\n0.505134 0.900465 0.750025 Ag\n0.500000 0.610958 0.500000 Ag\n0.520956 0.293547 0.250002 Se\n0.479044 0.293547 0.749998 Se\n0.020956 0.706453 0.749998 Se\n0.979044 0.706453 0.250002 Se\n",
"nsites": 12,
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"elements": [
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"density": 7.565793435181798,
"density_atomic": 0.04638224936934494,
"volume": 258.7196645950308,
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"formula_full": "Ag8 Se4",
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{
"id": "jvasp-86169",
"created_at": "2022-09-04T14:36:07.257267Z",
"updated_at": "2022-09-04T14:36:07.257282Z",
"structure_string": "Ag8 Se4\n1.0\n4.598337 0.000000 0.000000\n0.000000 7.292260 0.000000\n0.000000 0.000000 7.716819\nAg Se\n8 4\ndirect\n0.005171 0.099535 0.249974 Ag\n0.994829 0.099535 0.750027 Ag\n0.500000 0.610951 0.000000 Ag\n0.494829 0.900465 0.249974 Ag\n0.000000 0.389049 0.000000 Ag\n0.000000 0.389019 0.500000 Ag\n0.505172 0.900465 0.750027 Ag\n0.500000 0.610981 0.500000 Ag\n0.521134 0.293558 0.250002 Se\n0.478867 0.293558 0.749998 Se\n0.021133 0.706442 0.749998 Se\n0.978867 0.706442 0.250002 Se\n",
"nsites": 12,
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"density": 7.564542450326512,
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"volume": 258.7624503133077,
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"formula_full": "Ag8 Se4",
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"spacegroup": 53
},
{
"id": "jvasp-13010",
"created_at": "2022-09-04T14:36:59.129458Z",
"updated_at": "2022-09-04T14:36:59.129480Z",
"structure_string": "P4 Pd2 O12\n1.0\n4.243869 0.000000 0.000000\n0.000000 4.546261 0.000000\n0.000000 0.000000 12.619469\nP Pd O\n4 2 12\ndirect\n0.500000 0.500000 0.328283 P\n0.000000 0.500000 0.171717 P\n0.500000 0.500000 0.671717 P\n0.000000 0.500000 0.828283 P\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.178227 0.736412 0.886762 O\n0.678227 0.263588 0.613238 O\n0.321773 0.736412 0.613238 O\n0.821773 0.263588 0.886762 O\n0.321773 0.736412 0.386762 O\n0.250000 0.347932 0.750000 O\n0.750000 0.652068 0.750000 O\n0.178227 0.736412 0.113238 O\n0.250000 0.347932 0.250000 O\n0.750000 0.652068 0.250000 O\n0.821773 0.263588 0.113238 O\n0.678227 0.263588 0.386762 O\n",
"nsites": 18,
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],
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"formula_full": "P4 Pd2 O12",
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{
"id": "jvasp-12573",
"created_at": "2022-09-04T14:37:00.636424Z",
"updated_at": "2022-09-04T14:37:00.636438Z",
"structure_string": "Cu2 H8 Cl4 O4\n1.0\n3.777320 0.000000 0.000000\n-0.000000 7.341678 0.000000\n0.000000 0.000000 7.978850\nCu H Cl O\n2 8 4 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.136984 0.085689 0.314076 H\n0.863016 0.914312 0.685924 H\n0.136984 0.414311 0.185924 H\n0.863016 0.585689 0.814076 H\n0.863016 0.914312 0.314076 H\n0.136984 0.414311 0.814076 H\n0.136984 0.085689 0.685924 H\n0.863016 0.585689 0.185924 H\n0.619941 0.747421 0.500000 Cl\n0.380059 0.247421 0.000000 Cl\n0.380059 0.252580 0.500000 Cl\n0.619941 0.752580 0.000000 Cl\n0.000000 0.500000 0.743001 O\n0.000000 0.000000 0.756999 O\n0.000000 0.500000 0.256999 O\n0.000000 0.000000 0.243001 O\n",
"nsites": 18,
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"density_atomic": 0.08134916389647567,
"volume": 221.2684081536064,
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"formula_full": "Cu2 H8 Cl4 O4",
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{
"id": "jvasp-13423",
"created_at": "2022-09-04T14:37:03.941223Z",
"updated_at": "2022-09-04T14:37:03.941249Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.597282 0.000000 0.000000\n0.000000 7.680839 0.000000\n0.000000 0.000000 14.525178\nCu Se Br\n4 12 4\ndirect\n0.802047 0.749995 0.757526 Cu\n0.197953 0.250005 0.757526 Cu\n0.197953 0.249995 0.257526 Cu\n0.802047 0.750005 0.257526 Cu\n0.901194 0.350564 0.132862 Se\n0.098762 0.649447 0.882247 Se\n0.098762 0.850554 0.382247 Se\n0.901238 0.350553 0.882247 Se\n0.168524 0.273376 0.507560 Se\n0.901238 0.149447 0.382247 Se\n0.831475 0.773377 0.007560 Se\n0.168524 0.226624 0.007560 Se\n0.831475 0.726624 0.507560 Se\n0.098805 0.850565 0.632862 Se\n0.901194 0.149436 0.632862 Se\n0.098805 0.649436 0.132862 Se\n0.500000 0.000000 0.192900 Br\n0.500000 0.500000 0.322210 Br\n0.500000 0.000000 0.822210 Br\n0.500000 0.500000 0.692900 Br\n",
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{
"id": "jvasp-58910",
"created_at": "2022-09-04T14:37:04.033854Z",
"updated_at": "2022-09-04T14:37:04.033879Z",
"structure_string": "Cu4 Se12 Br4\n1.0\n4.593065 0.000000 0.000000\n0.000000 7.683293 0.000000\n0.000000 0.000000 14.526057\nCu Se Br\n4 12 4\ndirect\n0.802361 0.750015 0.757524 Cu\n0.197638 0.249985 0.757524 Cu\n0.197638 0.250015 0.257524 Cu\n0.802361 0.749984 0.257524 Cu\n0.900854 0.350675 0.132849 Se\n0.099109 0.649333 0.882252 Se\n0.099109 0.850666 0.382252 Se\n0.900890 0.350666 0.882252 Se\n0.168168 0.273415 0.507555 Se\n0.900890 0.149334 0.382252 Se\n0.831831 0.773414 0.007555 Se\n0.168168 0.226585 0.007555 Se\n0.831831 0.726585 0.507555 Se\n0.099145 0.850675 0.632849 Se\n0.900854 0.149324 0.632849 Se\n0.099145 0.649324 0.132849 Se\n0.499999 0.000000 0.192925 Br\n0.499999 0.500000 0.322215 Br\n0.499999 0.000000 0.822215 Br\n0.499999 0.500000 0.692925 Br\n",
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{
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"created_at": "2022-09-04T14:37:09.718416Z",
"updated_at": "2022-09-04T14:37:09.718440Z",
"structure_string": "Nb4 Ni4 Te8\n1.0\n6.328766 0.000000 0.000000\n0.000000 7.366555 0.000000\n0.000000 0.000000 8.031459\nNb Ni Te\n4 4 8\ndirect\n0.750001 0.462612 0.956148 Nb\n0.249999 0.462612 0.043853 Nb\n0.249999 0.462612 0.456147 Nb\n0.750001 0.462612 0.543853 Nb\n0.107258 0.343702 0.750000 Ni\n0.892743 0.343702 0.250000 Ni\n0.392713 0.581519 0.750000 Ni\n0.607288 0.581519 0.250000 Ni\n0.997494 0.685939 0.750000 Te\n0.002507 0.685939 0.250000 Te\n0.000000 0.143942 0.000000 Te\n0.000000 0.143942 0.500000 Te\n0.502499 0.239294 0.750000 Te\n0.497501 0.239294 0.250000 Te\n0.500000 0.781281 0.000000 Te\n0.500000 0.781281 0.500000 Te\n",
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{
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"created_at": "2022-09-04T14:37:11.104517Z",
"updated_at": "2022-09-04T14:37:11.104529Z",
"structure_string": "V2 F8\n1.0\n4.634390 -0.000047 0.000000\n-0.000057 5.565703 0.000000\n0.000000 0.000000 4.885833\nV F\n2 8\ndirect\n0.996538 0.497235 -0.000029 V\n0.496538 0.997235 0.000029 V\n0.204050 0.497149 0.699098 F\n0.246523 0.747206 0.146213 F\n0.246542 0.247217 0.146205 F\n0.289063 0.997160 0.699137 F\n0.704049 0.997148 0.300902 F\n0.746523 0.247206 0.853786 F\n0.746542 0.747217 0.853794 F\n0.789063 0.497160 0.300863 F\n",
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]
}