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{
"id": "jvasp-44378",
"created_at": "2022-09-04T14:38:35.283931Z",
"updated_at": "2022-09-04T14:38:35.283963Z",
"structure_string": "Li4 Ag4 O4\n1.0\n0.000033 -0.000000 3.755796\n4.608515 -4.608691 1.877939\n4.608482 4.608691 -1.877857\nLi Ag O\n4 4 4\ndirect\n0.749992 0.136576 0.136576 Li\n0.386552 0.863451 0.136555 Li\n0.113447 0.136555 0.863452 Li\n0.750008 0.863430 0.863430 Li\n0.411316 0.177376 0.500018 Ag\n0.088675 0.500018 0.177376 Ag\n0.088687 0.822630 0.499987 Ag\n0.411329 0.499987 0.822630 Ag\n0.249990 0.177914 0.177914 O\n0.927888 0.822115 0.177891 O\n0.572112 0.177891 0.822115 O\n0.250010 0.822092 0.822092 O\n",
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{
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"structure_string": "Sc4 Si4 Pd4\n1.0\n4.013530 -0.000000 0.000000\n0.000000 6.578213 0.000000\n-0.000000 -0.000000 7.561010\nSc Si Pd\n4 4 4\ndirect\n0.250000 0.018680 0.313591 Sc\n0.250000 0.518680 0.186409 Sc\n0.750000 0.981319 0.686409 Sc\n0.750000 0.481319 0.813591 Sc\n0.250000 0.273613 0.615119 Si\n0.250000 0.773613 0.884881 Si\n0.750000 0.726387 0.384881 Si\n0.750000 0.226387 0.115119 Si\n0.250000 0.160225 0.931585 Pd\n0.250000 0.660224 0.568415 Pd\n0.750000 0.839775 0.068415 Pd\n0.750000 0.339775 0.431585 Pd\n",
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{
"id": "jvasp-111827",
"created_at": "2022-09-04T14:38:41.002778Z",
"updated_at": "2022-09-04T14:38:41.002804Z",
"structure_string": "Bi3 Sb3 Te6\n1.0\n4.365031 -0.000000 -0.000000\n-2.182514 3.780227 0.000000\n-0.000000 0.000000 25.532184\nBi Sb Te\n3 3 6\ndirect\n0.333334 0.666668 0.873810 Bi\n0.333334 0.666668 0.125535 Bi\n0.666667 0.333333 0.467975 Bi\n0.000000 -0.000000 0.533063 Sb\n0.333334 0.666668 0.710582 Sb\n0.333334 0.666668 0.288765 Sb\n0.666667 0.333333 0.209976 Te\n0.000000 -0.000000 0.790759 Te\n0.666667 0.333333 0.943457 Te\n0.000000 -0.000000 0.056225 Te\n0.666667 0.333333 0.643996 Te\n0.000000 -0.000000 0.355858 Te\n",
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"formula_full": "Bi3 Sb3 Te6",
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"formula_anonymous": "ABC2",
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"spacegroup": 156
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{
"id": "jvasp-21564",
"created_at": "2022-09-04T14:38:34.850519Z",
"updated_at": "2022-09-04T14:38:34.850553Z",
"structure_string": "Hf4 Si4 Pd4\n1.0\n3.893887 0.000000 0.000000\n-0.000000 6.606275 0.000000\n0.000000 0.000000 7.612732\nHf Si Pd\n4 4 4\ndirect\n0.250000 0.528230 0.679620 Hf\n0.750001 0.471769 0.320379 Hf\n0.250000 0.028230 0.820379 Hf\n0.750001 0.971769 0.179621 Hf\n0.250000 0.257079 0.123917 Si\n0.750001 0.742920 0.876083 Si\n0.250000 0.757079 0.376083 Si\n0.750001 0.242921 0.623917 Si\n0.750001 0.856728 0.562515 Pd\n0.250000 0.143271 0.437485 Pd\n0.750001 0.356728 0.937485 Pd\n0.250000 0.643271 0.062515 Pd\n",
"nsites": 12,
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"elements": [
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"density": 10.616140290156169,
"density_atomic": 0.061277453999167265,
"volume": 195.83059048378666,
"volume_molar": 9.827661508393998,
"formula_full": "Hf4 Si4 Pd4",
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{
"id": "jvasp-116703",
"created_at": "2022-09-04T14:38:44.305239Z",
"updated_at": "2022-09-04T14:38:44.305266Z",
"structure_string": "Dy4 Cd1 Se7\n1.0\n6.681569 -0.008217 1.751801\n5.498297 3.796336 1.751801\n0.056240 0.017492 12.159036\nDy Cd Se\n4 1 7\ndirect\n0.701307 0.701307 0.189638 Dy\n0.315900 0.315900 0.789416 Dy\n0.007113 0.007113 0.003465 Dy\n0.110867 0.110866 0.571047 Dy\n0.880973 0.880973 0.420645 Cd\n0.735691 0.735690 0.645340 Se\n0.254182 0.254181 0.348362 Se\n0.345407 0.345407 0.045369 Se\n0.667184 0.667184 0.944854 Se\n0.039445 0.039445 0.221198 Se\n0.967209 0.967209 0.788745 Se\n0.474724 0.474724 0.531923 Se\n",
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"formula_full": "Dy4 Cd1 Se7",
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"formula_anonymous": "AB4C7",
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"spacegroup": 8
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{
"id": "jvasp-11396",
"created_at": "2022-09-04T14:38:34.536480Z",
"updated_at": "2022-09-04T14:38:34.536516Z",
"structure_string": "Sr4 Mg4 Si4\n1.0\n4.597113 0.000000 0.000000\n0.000000 7.802468 0.000000\n0.000000 0.000000 8.481038\nSr Mg Si\n4 4 4\ndirect\n0.250000 0.014401 0.184141 Sr\n0.250000 0.514401 0.315859 Sr\n0.749999 0.485599 0.684141 Sr\n0.749999 0.985599 0.815859 Sr\n0.749999 0.355198 0.065163 Mg\n0.250000 0.644802 0.934837 Mg\n0.749999 0.855198 0.434837 Mg\n0.250000 0.144802 0.565163 Mg\n0.749999 0.218843 0.391249 Si\n0.250000 0.281157 0.891249 Si\n0.250000 0.781158 0.608752 Si\n0.749999 0.718843 0.108752 Si\n",
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"density": 3.05705682076497,
"density_atomic": 0.03944709823690406,
"volume": 304.2048854375201,
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"formula_full": "Sr4 Mg4 Si4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "jvasp-116733",
"created_at": "2022-09-04T14:38:44.864628Z",
"updated_at": "2022-09-04T14:38:44.864661Z",
"structure_string": "Ga4 Fe2 N6\n1.0\n5.581426 0.000461 0.000000\n-2.784828 4.829794 0.000000\n0.000000 -0.000000 5.229999\nGa Fe N\n4 2 6\ndirect\n0.333278 0.331603 0.493826 Ga\n0.666722 0.998325 0.493826 Ga\n0.666722 0.668396 0.993826 Ga\n0.333278 0.001674 0.993826 Ga\n-0.000000 0.663795 0.490906 Fe\n-0.000000 0.336204 0.990906 Fe\n0.334803 0.335460 0.870444 N\n0.665197 0.000658 0.870444 N\n0.665197 0.664539 0.370444 N\n0.334803 0.999342 0.370444 N\n-0.000000 0.672246 0.868557 N\n-0.000000 0.327753 0.368557 N\n",
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"formula_full": "Ga4 Fe2 N6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-111407",
"created_at": "2022-09-04T14:38:40.658418Z",
"updated_at": "2022-09-04T14:38:40.658435Z",
"structure_string": "Sr1 Ge1 P2 O8\n1.0\n4.689116 -0.039627 0.285107\n1.905995 4.284456 0.285107\n0.029757 0.019153 7.371749\nSr Ge P O\n1 1 2 8\ndirect\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ge\n0.369469 0.369468 0.791569 P\n0.630532 0.630532 0.208432 P\n0.234823 0.234822 0.953920 O\n0.765177 0.765177 0.046081 O\n0.308911 0.308910 0.601281 O\n0.691089 0.691089 0.398720 O\n0.236507 0.731365 0.810319 O\n0.731367 0.236506 0.810319 O\n0.763494 0.268634 0.189682 O\n0.268634 0.763493 0.189682 O\n",
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"volume": 148.60562830911542,
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"formula_full": "Sr1 Ge1 P2 O8",
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"formula_anonymous": "ABC2D8",
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{
"id": "jvasp-59753",
"created_at": "2022-09-04T14:38:34.814088Z",
"updated_at": "2022-09-04T14:38:34.814113Z",
"structure_string": "Tb4 Co4 Si4\n1.0\n4.230439 -0.000000 0.000000\n-0.000000 6.790811 0.000000\n0.000000 0.000000 6.980248\nTb Co Si\n4 4 4\ndirect\n0.750000 0.683748 0.478171 Tb\n0.250000 0.316251 0.521829 Tb\n0.750000 0.816251 0.978171 Tb\n0.250000 0.183749 0.021829 Tb\n0.250000 0.569052 0.856319 Co\n0.750000 0.430947 0.143681 Co\n0.250000 0.930947 0.356319 Co\n0.750000 0.069052 0.643681 Co\n0.750000 0.391938 0.807579 Si\n0.250000 0.608062 0.192421 Si\n0.750000 0.108062 0.307579 Si\n0.250000 0.891938 0.692421 Si\n",
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{
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"created_at": "2022-09-04T14:38:40.906699Z",
"updated_at": "2022-09-04T14:38:40.906726Z",
"structure_string": "C4 O8\n1.0\n4.297433 0.000000 0.000000\n-0.000000 4.297433 -0.000000\n-0.000000 -0.000000 9.082868\nC O\n4 8\ndirect\n-0.000072 0.000072 0.750000 C\n0.000072 -0.000072 0.250000 C\n0.500072 0.500072 0.500000 C\n0.499927 0.499927 0.000000 C\n0.692961 0.307156 0.500081 O\n0.307038 0.692844 0.000081 O\n0.807155 0.807038 0.250081 O\n0.192844 0.192961 0.750081 O\n0.692844 0.307038 -0.000081 O\n0.307156 0.692961 0.499919 O\n0.807038 0.807155 0.749919 O\n0.192961 0.192844 0.249919 O\n",
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{
"id": "jvasp-9128",
"created_at": "2022-09-04T14:38:34.363031Z",
"updated_at": "2022-09-04T14:38:34.363055Z",
"structure_string": "Sr8 Ge4\n1.0\n5.154141 -0.000000 0.000000\n-0.000000 8.083525 0.000000\n0.000000 0.000000 9.573572\nSr Ge\n8 4\ndirect\n0.750000 0.348176 0.078805 Sr\n0.250000 0.651824 0.921195 Sr\n0.750000 0.848175 0.421195 Sr\n0.250000 0.151824 0.578805 Sr\n0.250000 0.018379 0.175294 Sr\n0.750000 0.981620 0.824706 Sr\n0.250000 0.518379 0.324706 Sr\n0.750000 0.481620 0.675294 Sr\n0.250000 0.752237 0.601309 Ge\n0.750000 0.247762 0.398691 Ge\n0.250000 0.252237 0.898691 Ge\n0.750000 0.747762 0.101309 Ge\n",
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{
"id": "jvasp-28810",
"created_at": "2022-09-04T14:38:34.820245Z",
"updated_at": "2022-09-04T14:38:34.820261Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n3.384755 0.000070 -0.006017\n-1.692316 2.931435 0.014251\n-0.060945 0.131375 33.553630\nTe Mo W Se\n2 3 1 6\ndirect\n0.333900 0.661579 0.733063 Te\n0.334919 0.672203 0.620809 Te\n0.333775 0.664103 0.080340 Mo\n0.666010 0.335225 0.275505 Mo\n0.667739 0.333532 0.676989 Mo\n0.332470 0.667125 0.470089 W\n0.332238 0.664115 0.324797 Se\n0.667550 0.335315 0.031076 Se\n0.666302 0.338395 0.420576 Se\n0.666660 0.326191 0.129649 Se\n0.665313 0.329190 0.519655 Se\n0.333118 0.673024 0.226200 Se\n",
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}