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{
"id": "jvasp-33031",
"created_at": "2022-09-04T14:37:31.248839Z",
"updated_at": "2022-09-04T14:37:31.248871Z",
"structure_string": "H8 C2 S2 N4\n1.0\n7.868447 0.000000 0.000000\n0.000000 6.368566 0.000000\n0.000000 0.000000 4.851540\nH C S N\n8 2 2 4\ndirect\n0.698209 0.177499 0.115120 H\n0.698209 0.822501 0.115120 H\n0.198209 0.822501 0.884880 H\n0.198209 0.177499 0.884880 H\n0.567681 0.316245 0.877097 H\n0.567681 0.683756 0.877097 H\n0.067681 0.683756 0.122903 H\n0.067681 0.316245 0.122903 H\n0.549773 0.000000 0.850262 C\n0.049772 0.000000 0.149738 C\n0.401986 0.000000 0.594883 S\n-0.098014 0.000000 0.405117 S\n0.611331 0.179567 -0.043726 N\n0.611331 0.820433 -0.043726 N\n0.111331 0.820433 0.043726 N\n0.111331 0.179567 0.043726 N\n",
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{
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"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.214994 -0.018002 -0.268298\n-0.241709 6.258846 -0.262437\n-0.008068 -0.021364 6.251898\nLi Mn O F\n2 6 2 10\ndirect\n0.488221 0.502212 0.514100 Li\n0.007033 0.016102 0.023074 Li\n0.726705 0.445488 0.913390 Mn\n0.065628 0.242335 0.550165 Mn\n0.589419 0.077867 0.263460 Mn\n0.437102 0.905937 0.752407 Mn\n0.926826 0.759171 0.426176 Mn\n0.262748 0.565820 0.057645 Mn\n0.460763 0.597169 0.819733 O\n0.909356 0.061481 0.321516 O\n0.933101 0.681974 0.073668 F\n0.688406 0.096904 0.909625 F\n0.067056 0.307856 0.900492 F\n0.406479 0.184252 0.548874 F\n0.817082 0.474102 0.582987 F\n0.187102 0.534707 0.390160 F\n0.545072 0.403603 0.205040 F\n0.090677 0.909582 0.705819 F\n0.576596 0.794800 0.448986 F\n0.314617 0.938649 0.092674 F\n",
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{
"id": "jvasp-110453",
"created_at": "2022-09-04T14:38:38.745249Z",
"updated_at": "2022-09-04T14:38:38.745276Z",
"structure_string": "Nd6 Cd2\n1.0\n7.107115 0.000000 -0.000000\n-3.553558 6.154941 0.000000\n-0.000000 0.000000 5.557595\nNd Cd\n6 2\ndirect\n0.174606 0.349213 0.250000 Nd\n0.650787 0.825394 0.250000 Nd\n0.174606 0.825394 0.250000 Nd\n0.825394 0.650787 0.749999 Nd\n0.349213 0.174606 0.749999 Nd\n0.825395 0.174606 0.749999 Nd\n0.333333 0.666667 0.749999 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
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{
"id": "jvasp-108879",
"created_at": "2022-09-04T14:38:49.132913Z",
"updated_at": "2022-09-04T14:38:49.132932Z",
"structure_string": "K2 Br6\n1.0\n6.428216 0.000000 0.000000\n-3.214108 5.566998 0.000000\n-0.000000 -0.000000 6.793013\nK Br\n2 6\ndirect\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.832012 0.167989 0.750000 Br\n0.335977 0.167989 0.750000 Br\n0.832012 0.664023 0.750000 Br\n0.167989 0.832011 0.250000 Br\n0.664024 0.832011 0.250000 Br\n0.167989 0.335977 0.250000 Br\n",
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{
"id": "jvasp-64048",
"created_at": "2022-09-04T14:35:54.564478Z",
"updated_at": "2022-09-04T14:35:54.564495Z",
"structure_string": "Ba4 Fe1 Cl1\n1.0\n0.000000 4.953491 4.953491\n4.953491 -0.000000 4.953491\n4.953491 4.953491 -0.000000\nBa Fe Cl\n4 1 1\ndirect\n0.123829 0.625390 0.625390 Ba\n0.625390 0.625390 0.625390 Ba\n0.625390 0.123829 0.625390 Ba\n0.625390 0.625390 0.123829 Ba\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cl\n",
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{
"id": "jvasp-112622",
"created_at": "2022-09-04T14:38:42.649613Z",
"updated_at": "2022-09-04T14:38:42.649637Z",
"structure_string": "U2 Ga10 Co1 Ni1\n1.0\n4.238495 -0.000000 0.000000\n0.000000 4.238495 0.000000\n-0.000000 -0.000000 13.531047\nU Ga Co Ni\n2 10 1 1\ndirect\n0.000000 0.000000 0.751671 U\n0.000000 0.000000 0.248329 U\n0.499999 0.000000 0.095535 Ga\n0.499999 0.000000 0.597845 Ga\n-0.000000 0.499999 0.095535 Ga\n-0.000000 0.499999 0.597845 Ga\n0.499999 0.000000 0.904465 Ga\n0.499999 0.000000 0.402155 Ga\n-0.000000 0.499999 0.904465 Ga\n-0.000000 0.499999 0.402155 Ga\n0.499999 0.499999 0.751295 Ga\n0.499999 0.499999 0.248705 Ga\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n",
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"density_atomic": 0.0575934749409998,
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{
"id": "jvasp-64019",
"created_at": "2022-09-04T14:35:58.765689Z",
"updated_at": "2022-09-04T14:35:58.765715Z",
"structure_string": "Ba4 Ti1 Be1\n1.0\n0.000000 4.953443 4.953443\n4.953443 0.000000 4.953443\n4.953443 4.953443 0.000000\nBa Ti Be\n4 1 1\ndirect\n0.125604 0.624798 0.624798 Ba\n0.624798 0.624798 0.624798 Ba\n0.624798 0.125604 0.624798 Ba\n0.624798 0.624798 0.125604 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Be\n",
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{
"id": "jvasp-3042",
"created_at": "2022-09-04T14:36:56.203263Z",
"updated_at": "2022-09-04T14:36:56.203290Z",
"structure_string": "Na3 Sr3 As3\n1.0\n3.911517 -6.774946 0.000000\n3.911517 6.774946 0.000000\n0.000000 0.000000 4.586336\nNa Sr As\n3 3 3\ndirect\n0.242088 0.000000 0.000000 Na\n0.000000 0.242088 0.000000 Na\n0.757913 0.757913 0.000000 Na\n0.415159 0.415159 0.500000 Sr\n0.584841 0.000000 0.500000 Sr\n0.000000 0.584841 0.500000 Sr\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n0.666667 0.333333 0.000000 As\n",
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{
"id": "jvasp-52575",
"created_at": "2022-09-04T14:35:40.985622Z",
"updated_at": "2022-09-04T14:35:40.985645Z",
"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.666363 -0.029947 0.002197\n-0.048046 -5.675248 0.053410\n2.687787 0.930102 7.548789\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777064 0.502947 0.760496 Ca\n0.222936 0.497054 0.239504 Ca\n0.000000 0.000000 0.000000 Cu\n0.249112 0.280522 0.590742 B\n0.750888 0.719480 0.409259 B\n0.517240 0.011753 0.386642 H\n0.957762 0.959068 0.631484 H\n0.792620 0.775178 0.170836 H\n0.308638 0.707553 0.956998 H\n0.190138 0.639247 0.619436 H\n0.556472 0.941055 0.894184 H\n0.691361 0.292449 0.043003 H\n0.207380 0.224824 0.829165 H\n0.443528 0.058946 0.105817 H\n0.042238 0.040933 0.368516 H\n0.482759 -0.011752 0.613359 H\n0.809862 0.360754 0.380564 H\n0.901839 0.789076 0.596547 O\n0.678898 0.823318 0.946191 O\n0.149456 0.691154 0.978467 O\n0.324055 0.532897 0.604462 O\n0.675945 0.467105 0.395538 O\n0.098161 0.210925 0.403454 O\n0.321102 0.176684 0.053810 O\n0.096817 0.239809 0.704561 O\n0.489946 0.158538 0.649434 O\n0.903183 0.760192 0.295439 O\n0.850544 0.308847 0.021535 O\n0.510054 0.841464 0.350567 O\n",
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{
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"created_at": "2022-09-04T14:36:04.409162Z",
"updated_at": "2022-09-04T14:36:04.409189Z",
"structure_string": "Pr2 Br6\n1.0\n3.966994 -6.871035 0.000000\n3.966994 6.871035 0.000000\n0.000000 0.000000 4.458346\nPr Br\n2 6\ndirect\n0.333333 0.666666 0.750001 Pr\n0.666666 0.333333 0.250000 Pr\n0.914471 0.616768 0.750001 Br\n0.297703 0.914471 0.250000 Br\n0.085529 0.383231 0.250000 Br\n0.702296 0.085528 0.750001 Br\n0.383231 0.297703 0.750001 Br\n0.616768 0.702296 0.250000 Br\n",
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{
"id": "jvasp-36874",
"created_at": "2022-09-04T14:38:05.162468Z",
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"structure_string": "Zn12 O12\n1.0\n1.520599 -2.633754 0.000000\n1.520599 2.633754 -0.000000\n-0.000000 0.000000 30.343548\nZn O\n12 12\ndirect\n0.333334 0.666667 0.834772 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.750000 Zn\n0.000000 0.000000 0.250000 Zn\n0.333334 0.666667 0.082603 Zn\n0.666667 0.333334 0.917397 Zn\n0.000000 0.000000 0.500000 Zn\n0.333334 0.666667 0.417397 Zn\n0.333334 0.666667 0.665228 Zn\n0.666667 0.333334 0.334772 Zn\n0.666667 0.333334 0.165228 Zn\n0.666667 0.333334 0.582603 Zn\n0.000000 0.000000 0.876108 O\n0.000000 0.000000 0.123892 O\n0.333334 0.666667 0.293740 O\n0.666667 0.333334 0.706260 O\n0.666667 0.333334 0.793740 O\n0.333334 0.666667 0.541298 O\n0.666667 0.333334 0.458702 O\n0.666667 0.333334 0.041298 O\n0.333334 0.666667 0.958702 O\n0.000000 0.000000 0.623892 O\n0.333334 0.666667 0.206260 O\n0.000000 0.000000 0.376108 O\n",
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{
"id": "jvasp-64059",
"created_at": "2022-09-04T14:35:58.794348Z",
"updated_at": "2022-09-04T14:35:58.794367Z",
"structure_string": "Ba4 Ta1 Bi1\n1.0\n-0.000000 4.953194 4.953194\n4.953194 0.000000 4.953194\n4.953194 4.953194 -0.000000\nBa Ta Bi\n4 1 1\ndirect\n0.125674 0.624775 0.624775 Ba\n0.624775 0.624775 0.624775 Ba\n0.624775 0.125674 0.624775 Ba\n0.624775 0.624775 0.125674 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Bi\n",
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"formula_full": "Ba4 Ta1 Bi1",
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]
}