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{
"id": "jvasp-15945",
"created_at": "2022-09-04T14:37:54.083667Z",
"updated_at": "2022-09-04T14:37:54.083692Z",
"structure_string": "Zr1 Ni2 P2\n1.0\n3.476060 0.000000 -1.300113\n-0.486267 3.441881 -1.300113\n0.079165 0.091135 5.508619\nZr Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.249999 0.500001 Ni\n0.250000 0.749999 0.500000 Ni\n0.618344 0.618344 0.236690 P\n0.381656 0.381654 0.763311 P\n",
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{
"id": "jvasp-56850",
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"structure_string": "Tb4 Co4 I2\n1.0\n1.966448 -3.405988 0.000000\n1.966448 3.405988 0.000000\n0.000000 0.000000 16.917653\nTb Co I\n4 4 2\ndirect\n0.000000 0.000000 0.895884 Tb\n0.000000 0.000000 0.395884 Tb\n0.000000 0.000000 0.604116 Tb\n0.000000 0.000000 0.104116 Tb\n0.666668 0.333333 0.001495 Co\n0.333333 0.666668 0.998505 Co\n0.666668 0.333333 0.498505 Co\n0.333333 0.666668 0.501495 Co\n0.666668 0.333333 0.750000 I\n0.333333 0.666668 0.250000 I\n",
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{
"id": "jvasp-23728",
"created_at": "2022-09-04T14:37:35.987490Z",
"updated_at": "2022-09-04T14:37:35.987519Z",
"structure_string": "Sm4 Ge4 Ru2\n1.0\n4.201282 0.000000 0.995420\n2.038839 5.499623 0.758552\n-0.009629 -0.024593 9.404344\nSm Ge Ru\n4 4 2\ndirect\n0.315666 0.258596 0.110070 Sm\n0.684333 0.741404 0.889929 Sm\n0.497263 0.331651 0.673822 Sm\n0.502736 0.668349 0.326177 Sm\n0.009581 0.854794 0.126043 Ge\n0.990418 0.145206 0.873956 Ge\n0.849683 0.733272 0.567363 Ge\n0.150317 0.266728 0.432637 Ge\n0.225178 0.923575 0.626067 Ru\n0.774821 0.076425 0.373932 Ru\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.358272333765187,
"density_atomic": 0.04600388663401599,
"volume": 217.3729380640166,
"volume_molar": 13.0905043043627,
"formula_full": "Sm4 Ge4 Ru2",
"formula_reduced": "Sm2Ge2Ru",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-56290",
"created_at": "2022-09-04T14:37:53.289336Z",
"updated_at": "2022-09-04T14:37:53.289345Z",
"structure_string": "Ce1 Ni2 P2\n1.0\n3.677971 -0.000000 -1.412956\n-0.542811 3.637696 -1.412956\n0.015383 0.017849 5.533464\nCe Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.749999 0.250000 0.499999 Ni\n0.250000 0.750001 0.499999 Ni\n0.374161 0.374162 0.748323 P\n0.625838 0.625839 0.251675 P\n",
"nsites": 5,
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"elements": [
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"Ni",
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],
"chemical_system": "Ce-Ni-P",
"density": 7.1471639495866315,
"density_atomic": 0.06736763765824569,
"volume": 74.21961306354355,
"volume_molar": 8.93921914042788,
"formula_full": "Ce1 Ni2 P2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-109807",
"created_at": "2022-09-04T14:37:54.485525Z",
"updated_at": "2022-09-04T14:37:54.485551Z",
"structure_string": "Co2 Ni1 N2\n1.0\n2.703687 -0.000000 -0.621628\n-0.142952 2.699881 -0.621750\n0.005710 0.006300 6.215318\nCo Ni N\n2 1 2\ndirect\n0.819144 0.819142 0.138285 Co\n0.180858 0.180857 0.861715 Co\n0.500001 0.500000 0.500000 Ni\n0.346254 0.346253 0.192507 N\n0.653747 0.653746 0.807493 N\n",
"nsites": 5,
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"elements": [
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"density": 7.484021084851297,
"density_atomic": 0.11015575510984013,
"volume": 45.390274843237435,
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"formula_full": "Co2 Ni1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"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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],
"chemical_system": "Co-In-Zr",
"density": 8.096863791921091,
"density_atomic": 0.05872879912640246,
"volume": 170.27421211996725,
"volume_molar": 10.254152731845409,
"formula_full": "Zr4 In2 Co4",
"formula_reduced": "Zr2InCo2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-22039",
"created_at": "2022-09-04T14:37:36.301810Z",
"updated_at": "2022-09-04T14:37:36.301836Z",
"structure_string": "Ca2 B4 Ir4\n1.0\n5.334900 0.018062 -1.430495\n-2.794579 4.544426 -1.430495\n-0.012585 -0.022604 6.149025\nCa B Ir\n2 4 4\ndirect\n0.875000 0.125000 0.250001 Ca\n0.125000 0.875001 0.750000 Ca\n0.552899 0.447101 0.250001 B\n0.802899 0.197101 0.750000 B\n0.197101 0.802900 0.250001 B\n0.447101 0.552900 0.750000 B\n0.505434 0.755435 0.510869 Ir\n0.755434 0.505434 0.010869 Ir\n0.494566 0.244566 0.489132 Ir\n0.244566 0.494567 0.989132 Ir\n",
"nsites": 10,
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"elements": [
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"B",
"Ir"
],
"chemical_system": "B-Ca-Ir",
"density": 9.941040214431428,
"density_atomic": 0.06709457639724294,
"volume": 149.0433435452902,
"volume_molar": 8.975599941707753,
"formula_full": "Ca2 B4 Ir4",
"formula_reduced": "Ca(BIr)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.642513557333333,
"spacegroup": 70
},
{
"id": "jvasp-10014",
"created_at": "2022-09-04T14:37:53.544566Z",
"updated_at": "2022-09-04T14:37:53.544586Z",
"structure_string": "Rb4 Si2 As4\n1.0\n5.972345 -0.000000 -2.450782\n-1.285234 6.415866 -3.132006\n-0.024451 0.015481 8.442852\nRb Si As\n4 2 4\ndirect\n0.644856 0.983801 0.289711 Rb\n0.355144 0.016199 0.710289 Rb\n0.855144 0.694090 0.710289 Rb\n0.144856 0.305911 0.289711 Rb\n0.750000 0.500000 0.000000 Si\n0.250000 0.500000 0.000000 Si\n0.401896 0.564900 0.803792 As\n0.598104 0.435100 0.196208 As\n0.901896 0.238892 0.803792 As\n0.098104 0.761108 0.196208 As\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.581856616617047,
"density_atomic": 0.030915236576026118,
"volume": 323.4650970697961,
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"formula_full": "Rb4 Si2 As4",
"formula_reduced": "Rb2SiAs2",
"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-98186",
"created_at": "2022-09-04T14:37:40.823862Z",
"updated_at": "2022-09-04T14:37:40.823885Z",
"structure_string": "La1 Si2 Au2\n1.0\n4.111011 -0.000000 -1.611287\n-0.631535 4.062213 -1.611287\n-0.020690 -0.024155 5.997239\nLa Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.615229 0.615228 0.230456 Si\n0.384772 0.384772 0.769544 Si\n0.250001 0.750000 0.500000 Au\n0.750000 0.250000 0.500000 Au\n",
"nsites": 5,
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"elements": [
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"Au"
],
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"density": 9.797125359425111,
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"volume": 99.83269875645894,
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"formula_full": "La1 Si2 Au2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15635",
"created_at": "2022-09-04T14:37:40.806322Z",
"updated_at": "2022-09-04T14:37:40.806344Z",
"structure_string": "Tb1 Si2 Ir2\n1.0\n3.835538 -0.000000 -1.447501\n-0.546276 3.796436 -1.447501\n-0.013182 -0.015214 5.770459\nTb Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.621314 0.621315 0.242628 Si\n0.378686 0.378687 0.757373 Si\n0.750000 0.250001 0.500001 Ir\n0.250000 0.750001 0.500001 Ir\n",
"nsites": 5,
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"elements": [
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],
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"density": 11.87193699754314,
"density_atomic": 0.05962540154786454,
"volume": 83.85687760922212,
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"formula_full": "Tb1 Si2 Ir2",
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"energy_above_hull": 3.4022355599999994,
"spacegroup": 139
},
{
"id": "jvasp-22268",
"created_at": "2022-09-04T14:37:42.283932Z",
"updated_at": "2022-09-04T14:37:42.283953Z",
"structure_string": "Ho2 Si4 Pt4\n1.0\n4.205465 0.000000 -0.000000\n0.000000 4.205465 0.000000\n0.000000 0.000000 9.843337\nHo Si Pt\n2 4 4\ndirect\n0.499999 0.000000 0.747461 Ho\n0.000000 0.499999 0.252539 Ho\n0.499999 0.000000 0.133782 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.499999 0.866219 Si\n0.499999 0.499999 0.500000 Si\n0.000000 0.499999 0.624499 Pt\n0.499999 0.499999 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.499999 0.000000 0.375501 Pt\n",
"nsites": 10,
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],
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"density": 11.661147591287738,
"density_atomic": 0.057442006284674975,
"volume": 174.08862689163962,
"volume_molar": 10.483862158565751,
"formula_full": "Ho2 Si4 Pt4",
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"spacegroup": 129
},
{
"id": "jvasp-10225",
"created_at": "2022-09-04T14:37:34.253063Z",
"updated_at": "2022-09-04T14:37:34.253091Z",
"structure_string": "K4 Si2 P4\n1.0\n5.667968 0.000000 -2.364873\n-1.233026 6.027516 -2.955232\n-0.020039 0.017951 7.926708\nK Si P\n4 2 4\ndirect\n0.146397 0.987795 0.292794 K\n0.853603 0.012206 0.707207 K\n0.353602 0.695001 0.707207 K\n0.646397 0.305000 0.292794 K\n0.750000 0.500000 0.000001 Si\n0.250000 0.500000 0.000000 Si\n0.597837 0.765276 0.195676 P\n0.902162 0.569600 0.804326 P\n0.097837 0.430400 0.195675 P\n0.402162 0.234725 0.804325 P\n",
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],
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"density_atomic": 0.03691758869924809,
"volume": 270.8735958208363,
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}
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}