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{
"id": "jvasp-40229",
"created_at": "2022-09-04T14:37:40.740855Z",
"updated_at": "2022-09-04T14:37:40.740874Z",
"structure_string": "Li1 Cd2 Rh1\n1.0\n-0.000000 3.235821 3.235821\n3.235821 -0.000000 3.235821\n3.235821 3.235821 -0.000000\nLi Cd Rh\n1 2 1\ndirect\n0.250001 0.250001 0.250001 Li\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750000 0.750000 0.750000 Rh\n",
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{
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"updated_at": "2022-09-04T14:37:40.610181Z",
"structure_string": "Ca4 Ru2 O8\n1.0\n5.282862 0.000000 0.000000\n-0.000000 4.868239 -2.051236\n0.000000 0.008351 6.822381\nCa Ru O\n4 2 8\ndirect\n0.000000 0.346402 0.692803 Ca\n0.500000 0.153598 0.307196 Ca\n0.500000 0.846402 0.692803 Ca\n0.000000 0.653598 0.307196 Ca\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.500000 0.665815 0.331631 O\n0.000000 0.834185 0.668368 O\n0.500000 0.334185 0.668368 O\n0.000000 0.165815 0.331631 O\n0.682693 0.182686 -0.000000 O\n0.182693 0.317314 -0.000000 O\n0.317306 0.817314 -0.000000 O\n0.817306 0.682686 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:40.617191Z",
"updated_at": "2022-09-04T14:37:40.617217Z",
"structure_string": "Br2 O4 F2\n1.0\n6.335131 -0.040192 -0.018465\n4.285520 4.733666 -0.057608\n4.292226 1.861517 4.271697\nBr O F\n2 4 2\ndirect\n0.276798 0.221275 0.245728 Br\n0.745728 0.721276 0.776797 Br\n0.089117 0.504953 0.777464 O\n0.491201 0.785887 0.094010 O\n0.277463 0.004953 0.589118 O\n0.594011 0.285887 0.991202 O\n0.781627 0.109088 0.486452 F\n0.986452 0.609089 0.281626 F\n",
"nsites": 8,
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"density_atomic": 0.061654999815201776,
"volume": 129.75427822525927,
"volume_molar": 9.767481596058929,
"formula_full": "Br2 O4 F2",
"formula_reduced": "BrO2F",
"formula_anonymous": "ABC2",
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"spacegroup": 9
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{
"id": "jvasp-23746",
"created_at": "2022-09-04T14:37:40.626541Z",
"updated_at": "2022-09-04T14:37:40.626568Z",
"structure_string": "Ho4 Si4 Ir4\n1.0\n4.239302 -0.000000 0.000000\n-0.000000 6.841279 0.000000\n0.000000 0.000000 7.416891\nHo Si Ir\n4 4 4\ndirect\n0.750000 0.499737 0.812537 Ho\n0.250000 0.000263 0.312537 Ho\n0.750000 0.999737 0.687463 Ho\n0.250000 0.500263 0.187463 Ho\n0.250000 0.798345 0.891806 Si\n0.250000 0.298345 0.608194 Si\n0.750000 0.201655 0.108194 Si\n0.750000 0.701655 0.391806 Si\n0.250000 0.660344 0.570106 Ir\n0.250000 0.160344 0.929894 Ir\n0.750000 0.839656 0.070106 Ir\n0.750000 0.339656 0.429894 Ir\n",
"nsites": 12,
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"elements": [
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"density": 11.895393523236704,
"density_atomic": 0.055786317129428026,
"volume": 215.10651029640815,
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"formula_full": "Ho4 Si4 Ir4",
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"spacegroup": 62
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{
"id": "jvasp-39763",
"created_at": "2022-09-04T14:37:40.638347Z",
"updated_at": "2022-09-04T14:37:40.638362Z",
"structure_string": "Yb1 Mg1 Hg2\n1.0\n-0.000000 3.571620 3.571620\n3.571620 -0.000000 3.571620\n3.571620 3.571620 0.000000\nYb Mg Hg\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250001 0.250001 0.250001 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-40873",
"created_at": "2022-09-04T14:37:40.656036Z",
"updated_at": "2022-09-04T14:37:40.656069Z",
"structure_string": "Ca1 La1 Zn2\n1.0\n-0.000111 3.705119 3.705119\n3.705119 -0.000111 3.705119\n3.705119 3.705119 -0.000111\nCa La Zn\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Ca\n0.750000 0.750000 0.750000 La\n0.500035 0.500035 0.500035 Zn\n0.999965 0.999965 0.999965 Zn\n",
"nsites": 4,
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"Zn"
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{
"id": "jvasp-40023",
"created_at": "2022-09-04T14:37:40.662845Z",
"updated_at": "2022-09-04T14:37:40.662859Z",
"structure_string": "Ti1 Ga1 Pd2\n1.0\n-0.000000 3.124414 3.124414\n3.124414 -0.000000 3.124414\n3.124414 3.124414 0.000000\nTi Ga Pd\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Ti\n0.250001 0.250001 0.250001 Ga\n0.499998 0.499998 0.499998 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density": 8.994827660588864,
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"formula_full": "Ti1 Ga1 Pd2",
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"spacegroup": 225
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{
"id": "jvasp-40908",
"created_at": "2022-09-04T14:37:40.667380Z",
"updated_at": "2022-09-04T14:37:40.667399Z",
"structure_string": "Ho2 Cd1 In1\n1.0\n-0.000000 3.709685 3.709685\n3.709685 0.000000 3.709685\n3.709685 3.709685 -0.000000\nHo Cd In\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Cd\n0.749999 0.749999 0.749999 In\n",
"nsites": 4,
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"In"
],
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"density": 9.060101893335297,
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"volume": 102.10361005968599,
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"formula_full": "Ho2 Cd1 In1",
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{
"id": "jvasp-23739",
"created_at": "2022-09-04T14:37:40.894380Z",
"updated_at": "2022-09-04T14:37:40.894389Z",
"structure_string": "Zr4 In2 Co4\n1.0\n7.190399 0.000000 0.000000\n0.000000 7.190399 0.000000\n0.000000 -0.000000 3.293388\nZr In Co\n4 2 4\ndirect\n0.668192 0.168192 0.500000 Zr\n0.168192 0.331808 0.500000 Zr\n0.831808 0.668192 0.500000 Zr\n0.331808 0.831808 0.500000 Zr\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.373099 0.126901 0.000000 Co\n0.126901 0.626901 0.000000 Co\n0.626901 0.873099 0.000000 Co\n0.873099 0.373099 0.000000 Co\n",
"nsites": 10,
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"elements": [
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"volume": 170.27421211996725,
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"formula_full": "Zr4 In2 Co4",
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{
"id": "jvasp-23901",
"created_at": "2022-09-04T14:37:40.646693Z",
"updated_at": "2022-09-04T14:37:40.646713Z",
"structure_string": "Ca8 Cl12 O2\n1.0\n4.521171 -7.830898 0.000000\n4.521171 7.830898 -0.000000\n0.000000 -0.000000 6.830670\nCa Cl O\n8 12 2\ndirect\n0.802138 0.197862 0.500527 Ca\n0.197862 0.395725 0.000527 Ca\n0.604275 0.802138 0.000527 Ca\n0.395725 0.197862 0.500527 Ca\n0.802138 0.604275 0.500527 Ca\n0.197862 0.802138 0.000527 Ca\n0.666667 0.333333 0.072033 Ca\n0.333333 0.666667 0.572033 Ca\n0.536066 0.463933 0.791557 Cl\n0.463933 0.927868 0.291557 Cl\n0.072132 0.536066 0.291557 Cl\n0.927868 0.463933 0.791557 Cl\n0.536066 0.072132 0.791557 Cl\n0.463933 0.536066 0.291557 Cl\n0.727070 0.863535 0.615261 Cl\n0.863535 0.727070 0.115261 Cl\n0.272930 0.136465 0.115261 Cl\n0.136465 0.272930 0.615261 Cl\n0.863535 0.136465 0.115261 Cl\n0.136465 0.863535 0.615261 Cl\n0.666667 0.333333 0.394441 O\n0.333333 0.666667 0.894441 O\n",
"nsites": 22,
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"volume": 483.677405812464,
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"formula_full": "Ca8 Cl12 O2",
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{
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"created_at": "2022-09-04T14:37:40.660228Z",
"updated_at": "2022-09-04T14:37:40.660259Z",
"structure_string": "Ba2 Pr2 O6\n1.0\n5.559266 -0.045432 3.119977\n1.805714 5.258032 3.119977\n-0.064192 -0.045432 6.374604\nBa Pr O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.250000 0.661629 0.838371 O\n0.661629 0.838371 0.250001 O\n0.838371 0.250001 0.661629 O\n0.750000 0.338371 0.161629 O\n0.161629 0.750000 0.338371 O\n0.338371 0.161629 0.749999 O\n",
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{
"id": "jvasp-91850",
"created_at": "2022-09-04T14:37:40.691744Z",
"updated_at": "2022-09-04T14:37:40.691766Z",
"structure_string": "Sr2 Zn2 Bi4\n1.0\n4.556130 -0.000000 -0.941884\n-0.194715 4.551967 -0.941884\n0.008959 0.009351 11.533854\nSr Zn Bi\n2 2 4\ndirect\n0.877312 0.877313 0.754626 Sr\n0.122687 0.122687 0.245374 Sr\n0.249999 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.330023 0.330023 0.660048 Bi\n0.669976 0.669977 0.339953 Bi\n0.500000 -0.000000 0.000000 Bi\n-0.000001 0.500000 0.000000 Bi\n",
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"formula_full": "Sr2 Zn2 Bi4",
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}
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}