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{
"id": "jvasp-86811",
"created_at": "2022-09-04T14:35:55.637585Z",
"updated_at": "2022-09-04T14:35:55.637617Z",
"structure_string": "Yb4 Cd2 Sb4\n1.0\n4.476422 -0.000000 -1.186928\n0.000000 7.146663 0.000000\n-0.011350 0.000000 8.991926\nYb Cd Sb\n4 2 4\ndirect\n0.479539 0.718562 0.959080 Yb\n0.520460 0.218563 0.040921 Yb\n0.697429 0.533748 0.394858 Yb\n0.302571 0.033748 0.605142 Yb\n0.901971 0.396199 0.803944 Cd\n0.098029 0.896199 0.196057 Cd\n0.319931 0.514608 0.639863 Sb\n0.680068 0.014608 0.360137 Sb\n0.069373 0.494392 0.138747 Sb\n0.930626 0.994392 0.861253 Sb\n",
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{
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"updated_at": "2022-09-04T14:35:48.197403Z",
"structure_string": "K2 Se1 Br6\n1.0\n6.375424 0.000000 3.680853\n2.125141 6.010807 3.680853\n0.000000 0.000000 7.361705\nK Se Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Se\n0.750518 0.249481 0.249481 Br\n0.750518 0.750519 0.249481 Br\n0.249481 0.249481 0.750519 Br\n0.750518 0.249481 0.750519 Br\n0.249481 0.750519 0.249481 Br\n0.249481 0.750519 0.750519 Br\n",
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},
{
"id": "jvasp-105689",
"created_at": "2022-09-04T14:36:03.628344Z",
"updated_at": "2022-09-04T14:36:03.628362Z",
"structure_string": "Rb3 Sc1 I6\n1.0\n7.623026 -0.000000 4.401156\n2.541009 7.187058 4.401156\n0.000000 0.000000 8.802312\nRb Sc I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.770041 0.229960 0.229960 I\n0.229960 0.229960 0.770040 I\n0.229960 0.770040 0.770040 I\n0.229960 0.770040 0.229960 I\n0.770041 0.229960 0.770040 I\n0.770041 0.770040 0.229960 I\n",
"nsites": 10,
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"elements": [
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"Sc",
"I"
],
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"density": 3.659482438821617,
"density_atomic": 0.020735986008281578,
"volume": 482.2534118226247,
"volume_molar": 29.041979279860943,
"formula_full": "Rb3 Sc1 I6",
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"spacegroup": 225
},
{
"id": "jvasp-105899",
"created_at": "2022-09-04T14:35:55.587692Z",
"updated_at": "2022-09-04T14:35:55.587733Z",
"structure_string": "Ho3 Cd3 Au3\n1.0\n7.772379 -0.000000 0.000000\n-3.886190 6.731078 0.000000\n0.000000 -0.000000 3.848801\nHo Cd Au\n3 3 3\ndirect\n0.599081 0.000000 0.000000 Ho\n0.000000 0.599081 0.000000 Ho\n0.400919 0.400919 0.000000 Ho\n0.265761 0.000000 0.500000 Cd\n0.000000 0.265761 0.500000 Cd\n0.734239 0.734239 0.500000 Cd\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
"nsites": 9,
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"elements": [
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"Cd",
"Au"
],
"chemical_system": "Au-Cd-Ho",
"density": 11.734555699344522,
"density_atomic": 0.04469700874104626,
"volume": 201.35575631339952,
"volume_molar": 13.473252303950561,
"formula_full": "Ho3 Cd3 Au3",
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"spacegroup": 189
},
{
"id": "jvasp-3291",
"created_at": "2022-09-04T14:35:55.586163Z",
"updated_at": "2022-09-04T14:35:55.586183Z",
"structure_string": "Tb2 O2 F2\n1.0\n3.672853 0.000850 5.638841\n1.675120 3.268612 5.638841\n0.001390 0.000850 6.729515\nTb O F\n2 2 2\ndirect\n0.741631 0.741630 0.741632 Tb\n0.258369 0.258369 0.258370 Tb\n0.621431 0.621431 0.621432 O\n0.378568 0.378568 0.378569 O\n0.130356 0.130356 0.130356 F\n0.869643 0.869643 0.869645 F\n",
"nsites": 6,
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"elements": [
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"O",
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],
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"volume": 80.74394208631306,
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"formula_full": "Tb2 O2 F2",
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},
{
"id": "jvasp-98719",
"created_at": "2022-09-04T14:35:55.580560Z",
"updated_at": "2022-09-04T14:35:55.580589Z",
"structure_string": "As2 Cl2 F16\n1.0\n5.409322 -0.029708 1.568657\n-0.144306 5.407479 1.568657\n0.380280 0.388424 9.918421\nAs Cl F\n2 2 16\ndirect\n0.499999 0.499999 0.500000 As\n0.000000 0.000000 0.000000 As\n0.401458 0.098541 0.250000 Cl\n0.598541 0.901458 0.750001 Cl\n0.724558 0.394895 0.366954 F\n0.105104 0.775442 0.133047 F\n0.275441 0.605104 0.633047 F\n0.894895 0.224557 0.866954 F\n0.369596 0.684539 0.355288 F\n0.815460 0.130402 0.144713 F\n0.103333 0.081230 0.336043 F\n0.296679 0.244092 0.535686 F\n0.255908 0.203319 0.964315 F\n0.703319 0.755907 0.464315 F\n0.744091 0.796680 0.035686 F\n0.581230 0.603332 0.836043 F\n0.896666 0.918769 0.663958 F\n0.418769 0.396667 0.163958 F\n0.184539 0.869597 0.855288 F\n0.630402 0.315460 0.644713 F\n",
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"density_atomic": 0.0705587103201947,
"volume": 283.45189288806733,
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"formula_full": "As2 Cl2 F16",
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{
"id": "jvasp-91446",
"created_at": "2022-09-04T14:36:03.672482Z",
"updated_at": "2022-09-04T14:36:03.672504Z",
"structure_string": "Ba2 Ni1 F6\n1.0\n3.991737 0.000000 -0.976681\n-0.238970 3.984578 -0.976681\n-0.016162 -0.017160 8.579494\nBa Ni F\n2 1 6\ndirect\n0.850816 0.850815 0.701631 Ba\n0.149185 0.149185 0.298369 Ba\n0.500000 0.500000 0.000000 Ni\n0.620570 0.620570 0.241139 F\n0.379431 0.379430 0.758860 F\n0.000000 0.500000 0.000000 F\n0.750001 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
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"elements": [
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],
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"density": 5.4488497593046255,
"density_atomic": 0.06601804039413056,
"volume": 136.32637300758415,
"volume_molar": 9.121962306132627,
"formula_full": "Ba2 Ni1 F6",
"formula_reduced": "Ba2NiF6",
"formula_anonymous": "AB2C6",
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},
{
"id": "jvasp-64897",
"created_at": "2022-09-04T14:35:48.074653Z",
"updated_at": "2022-09-04T14:35:48.074670Z",
"structure_string": "K1 Be1 Hg4\n1.0\n0.000000 4.388168 4.388168\n4.388168 -0.000000 4.388168\n4.388168 4.388168 0.000000\nK Be Hg\n1 1 4\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Be\n0.625432 0.123703 0.625432 Hg\n0.123703 0.625432 0.625432 Hg\n0.625432 0.625432 0.625432 Hg\n0.625432 0.625432 0.123703 Hg\n",
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},
{
"id": "jvasp-86375",
"created_at": "2022-09-04T14:35:51.297199Z",
"updated_at": "2022-09-04T14:35:51.297229Z",
"structure_string": "La1 Cu5\n1.0\n5.212220 -0.000000 -0.000000\n-2.606110 4.513915 0.000000\n-0.000000 -0.000000 4.107777\nLa Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500001 0.500000 Cu\n0.333333 0.666668 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500001 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-86932",
"created_at": "2022-09-04T14:35:48.112659Z",
"updated_at": "2022-09-04T14:35:48.112685Z",
"structure_string": "Sr1 Zn5\n1.0\n5.557717 0.000000 0.000000\n-2.778858 4.813124 -0.000000\n0.000000 0.000000 4.260156\nSr Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n-0.000000 0.500000 0.500000 Zn\n0.333333 0.666666 0.000000 Zn\n",
"nsites": 6,
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},
{
"id": "jvasp-64014",
"created_at": "2022-09-04T14:35:51.344648Z",
"updated_at": "2022-09-04T14:35:51.344657Z",
"structure_string": "Ba4 Zn1 Pd1\n1.0\n0.000000 4.910052 4.910052\n4.910052 0.000000 4.910052\n4.910052 4.910052 -0.000000\nBa Zn Pd\n4 1 1\ndirect\n0.126454 0.624515 0.624515 Ba\n0.624515 0.624515 0.624515 Ba\n0.624515 0.126454 0.624515 Ba\n0.624515 0.624515 0.126454 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "jvasp-22649",
"created_at": "2022-09-04T14:36:03.714740Z",
"updated_at": "2022-09-04T14:36:03.714766Z",
"structure_string": "Rb2 Sn1 Br6\n1.0\n6.517822 0.000000 3.763066\n2.172607 6.145062 3.763066\n-0.000000 0.000000 7.526133\nRb Sn Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Sn\n0.751764 0.248236 0.248236 Br\n0.248236 0.751764 0.751764 Br\n0.248236 0.248236 0.751764 Br\n0.751764 0.248236 0.751765 Br\n0.751764 0.751764 0.248236 Br\n0.248236 0.751764 0.248236 Br\n",
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}