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{
"id": "jvasp-112810",
"created_at": "2022-09-04T14:38:43.907134Z",
"updated_at": "2022-09-04T14:38:43.907160Z",
"structure_string": "Li3 Fe3 Ni1 O8\n1.0\n4.912428 0.009279 2.815901\n1.619879 4.637675 2.815901\n-0.029151 -0.020737 5.756884\nLi Fe Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.499999 Fe\n0.000000 0.499999 0.500000 Fe\n0.500001 0.499999 0.500000 Fe\n0.000000 -0.000000 0.500000 Ni\n0.753675 0.272067 0.714018 O\n0.262173 0.262172 0.717602 O\n0.754200 0.754198 0.723148 O\n0.272069 0.753673 0.714018 O\n0.727933 0.246326 0.285981 O\n0.245801 0.245801 0.276851 O\n0.737828 0.737827 0.282397 O\n0.246326 0.727931 0.285981 O\n",
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"structure_string": "Be3 Cu1\n1.0\n3.182735 -0.000000 1.837553\n1.060912 3.000711 1.837553\n-0.000000 -0.000000 3.675106\nBe Cu\n3 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750001 0.750000 0.749999 Be\n0.500001 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Cu\n",
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{
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"updated_at": "2022-09-04T14:38:49.119616Z",
"structure_string": "Yb1 Be1 O3\n1.0\n3.526907 -0.000000 0.000000\n0.000000 3.526907 0.000000\n-0.000000 -0.000000 3.526907\nYb Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
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"formula_full": "Yb1 Be1 O3",
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},
{
"id": "jvasp-45802",
"created_at": "2022-09-04T14:36:11.435273Z",
"updated_at": "2022-09-04T14:36:11.435300Z",
"structure_string": "Li8 Cr3 Te1 O12\n1.0\n0.000000 4.969550 -0.008404\n8.513838 0.000000 0.000000\n0.000000 -0.033595 -4.975561\nLi Cr Te O\n8 3 1 12\ndirect\n-0.000000 0.416596 0.500000 Li\n-0.000000 0.706846 0.500000 Li\n0.500000 0.745169 0.500000 Li\n0.500000 0.079441 0.500000 Li\n0.000000 0.548669 0.000000 Li\n0.000000 0.264011 0.000000 Li\n0.500000 0.931822 -0.000000 Li\n0.500000 0.244163 -0.000000 Li\n0.500000 0.406358 0.500000 Cr\n0.500000 0.570640 -0.000000 Cr\n-0.000000 0.097467 0.500000 Cr\n0.000000 0.899189 0.000000 Te\n0.758183 0.744046 0.842389 O\n0.779159 0.069111 0.830310 O\n0.722868 0.414272 0.826446 O\n0.280830 0.566567 0.668662 O\n0.223314 0.918191 0.677963 O\n0.254805 0.246453 0.645243 O\n0.745194 0.246453 0.354756 O\n0.776685 0.918191 0.322036 O\n0.719169 0.566567 0.331337 O\n0.277131 0.414272 0.173553 O\n0.220840 0.069111 0.169689 O\n0.241816 0.744046 0.157610 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 210.51810918420102,
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"formula_full": "Li8 Cr3 Te1 O12",
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"formula_anonymous": "AB3C8D12",
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{
"id": "jvasp-13094",
"created_at": "2022-09-04T14:36:30.850409Z",
"updated_at": "2022-09-04T14:36:30.850430Z",
"structure_string": "Mg4 H2 O5\n1.0\n1.519999 -2.632716 -0.000000\n1.519999 2.632716 -0.000000\n0.000000 0.000000 12.055698\nMg H O\n4 2 5\ndirect\n0.333333 0.666667 0.899229 Mg\n0.666667 0.333333 0.100771 Mg\n-0.000000 -0.000000 0.696857 Mg\n-0.000000 -0.000000 0.303143 Mg\n0.666667 0.333333 0.472461 H\n0.333333 0.666667 0.527539 H\n0.333333 0.666667 0.201733 O\n0.666667 0.333333 0.798267 O\n0.333333 0.666667 0.608205 O\n0.666667 0.333333 0.391796 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-18464",
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"updated_at": "2022-09-04T14:36:05.345336Z",
"structure_string": "Li4 H4 Rh1\n1.0\n3.676160 0.000000 1.686886\n1.838080 4.417817 0.843443\n-0.004412 -0.000000 4.858706\nLi H Rh\n4 4 1\ndirect\n0.612618 0.169569 0.605197 Li\n0.387382 0.830432 0.394803 Li\n0.217814 0.394804 0.169568 Li\n0.782186 0.605197 0.830432 Li\n0.932310 0.799417 0.335966 H\n0.067691 0.200584 0.664035 H\n0.268275 0.664035 0.799417 H\n0.731725 0.335965 0.200584 H\n0.000000 0.000000 0.000000 Rh\n",
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"volume": 78.94119085874088,
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"formula_anonymous": "AB4C4",
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"spacegroup": 87
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{
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"created_at": "2022-09-04T14:36:09.720983Z",
"updated_at": "2022-09-04T14:36:09.721000Z",
"structure_string": "Li6 Co2 O2 F6\n1.0\n2.935231 -0.002138 0.000821\n-1.463996 4.899406 0.015352\n-0.004221 -1.926932 9.753938\nLi Co O F\n6 2 2 6\ndirect\n0.752293 0.505617 0.129535 Li\n0.500682 0.002328 0.250197 Li\n0.500507 0.002261 0.750185 Li\n-0.003832 -0.006442 0.499944 Li\n0.249023 0.499011 0.370855 Li\n0.004876 0.011015 0.000445 Li\n0.742935 0.487029 0.647100 Co\n0.258172 0.517514 0.853287 Co\n0.884819 0.770869 0.817237 O\n0.116230 0.233674 0.683152 O\n0.875777 0.752671 0.310832 F\n0.625883 0.252886 0.433284 F\n0.629650 0.260469 0.949750 F\n0.125427 0.251970 0.189564 F\n0.375292 0.751735 0.067110 F\n0.371506 0.744116 0.550645 F\n",
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"volume": 140.3289274603894,
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"formula_full": "Li6 Co2 O2 F6",
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"formula_anonymous": "ABC3D3",
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{
"id": "jvasp-36557",
"created_at": "2022-09-04T14:37:28.856330Z",
"updated_at": "2022-09-04T14:37:28.856339Z",
"structure_string": "Cr3 N4\n1.0\n3.944866 -0.000000 -0.000000\n-0.000000 3.944866 -0.000000\n0.000000 0.000000 3.944866\nCr N\n3 4\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
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{
"id": "jvasp-112005",
"created_at": "2022-09-04T14:38:41.637272Z",
"updated_at": "2022-09-04T14:38:41.637299Z",
"structure_string": "H22 C26 N2\n1.0\n4.868453 -0.119245 1.410238\n2.006207 7.694148 2.216424\n-0.030276 -0.117159 11.596943\nH C N\n22 26 2\ndirect\n0.237018 0.637580 0.559427 H\n0.464704 0.792477 0.052233 H\n0.001595 0.469167 0.979724 H\n0.772346 0.624892 0.386596 H\n0.022104 0.104196 0.393237 H\n0.560801 0.411191 0.355948 H\n0.292851 0.316256 0.276412 H\n0.590649 0.333617 0.053452 H\n0.843515 0.173587 0.125316 H\n0.195438 0.693382 0.005377 H\n0.647319 0.027344 0.062243 H\n0.829829 0.870475 0.380122 H\n0.559860 0.093115 0.477222 H\n0.400476 0.213656 0.891241 H\n0.606891 0.714496 0.888960 H\n0.418243 0.479286 0.874766 H\n0.191370 -0.002490 0.862943 H\n0.886289 0.920657 0.778914 H\n0.182895 0.941072 0.554537 H\n0.435417 0.780652 0.625976 H\n0.775655 0.306599 0.505874 H\n0.061225 0.398910 0.549940 H\n0.825705 0.592556 0.296206 C\n0.011162 0.902343 0.310246 C\n0.705819 0.469715 0.279199 C\n0.345831 0.087265 0.228555 C\n0.008209 0.675916 0.199370 C\n0.357894 0.862661 0.125976 C\n0.126327 0.812608 0.212795 C\n0.465979 0.996388 0.132148 C\n0.066341 0.628053 0.085038 C\n0.953569 0.502494 0.069530 C\n0.118209 0.035220 0.318068 C\n0.770327 0.421162 0.165984 C\n0.663170 0.284113 0.140627 C\n0.439443 0.188451 0.799486 C\n0.954587 0.468311 0.624320 C\n0.651435 0.237516 0.585165 C\n0.058905 0.603892 0.630289 C\n0.724805 0.416868 0.711772 C\n0.362139 0.027374 0.667818 C\n0.608014 0.278527 0.700437 C\n0.937102 0.694573 0.726948 C\n0.318911 0.065156 0.783432 C\n0.603113 0.509574 0.807211 C\n0.706386 0.643892 0.814860 C\n0.254814 0.891061 0.641639 C\n0.529522 0.116770 0.568976 C\n0.038186 0.827418 0.739655 N\n0.446517 0.221629 0.239455 N\n",
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{
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"created_at": "2022-09-04T14:38:18.158622Z",
"updated_at": "2022-09-04T14:38:18.158635Z",
"structure_string": "Cr1 Fe3 B2\n1.0\n4.031597 0.031220 3.030213\n2.449400 3.213977 1.042242\n-0.009326 0.018759 4.072454\nCr Fe B\n1 3 2\ndirect\n0.157922 0.842078 0.157922 Cr\n0.835926 0.164073 0.835926 Fe\n0.662031 0.661219 0.338780 Fe\n0.338781 0.337969 0.662031 Fe\n0.752668 0.747332 0.752668 B\n0.252669 0.247331 0.252668 B\n",
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{
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"created_at": "2022-09-04T14:37:55.645626Z",
"updated_at": "2022-09-04T14:37:55.645638Z",
"structure_string": "C2\n1.0\n1.801408 2.473372 9.062294\n-0.706943 1.523893 3.156622\n-1.420586 -2.284067 -4.141944\nC\n2\ndirect\n0.833386 0.333046 0.000000 C\n0.166615 0.666950 0.000000 C\n",
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{
"id": "jvasp-111146",
"created_at": "2022-09-04T14:38:38.450537Z",
"updated_at": "2022-09-04T14:38:38.450577Z",
"structure_string": "Li2 Mn1 Cr1 O4\n1.0\n3.704813 -0.031720 -3.571962\n-0.690789 3.639896 -3.572086\n0.026640 0.031718 5.146281\nLi Mn Cr O\n2 1 1 4\ndirect\n0.250016 0.750015 0.500005 Li\n0.500003 0.500010 0.000001 Li\n0.000001 0.000008 0.000009 Mn\n0.749996 0.250000 0.500001 Cr\n0.516601 0.016600 0.499992 O\n0.231174 0.231166 0.999995 O\n0.983385 0.483391 0.499995 O\n0.768822 0.768815 0.000002 O\n",
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],
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"formula_full": "Li2 Mn1 Cr1 O4",
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"formula_anonymous": "ABC2D4",
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]
}