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{
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{
"id": "jvasp-52894",
"created_at": "2022-09-04T14:36:05.179152Z",
"updated_at": "2022-09-04T14:36:05.179178Z",
"structure_string": "Si3 Pd6\n1.0\n3.271013 -5.665561 -0.000000\n3.271013 5.665561 -0.000000\n0.000000 -0.000000 3.532934\nSi Pd\n3 6\ndirect\n0.666666 0.333333 0.000000 Si\n0.333333 0.666666 0.000000 Si\n0.000000 0.000000 0.499999 Si\n0.266003 0.266003 0.000000 Pd\n-0.000000 0.733996 0.000000 Pd\n0.733996 -0.000000 0.000000 Pd\n0.606894 0.606894 0.499999 Pd\n-0.000000 0.393106 0.499999 Pd\n0.393106 -0.000000 0.499999 Pd\n",
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{
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"structure_string": "Si3 Pd6\n1.0\n7.809887 0.000000 0.000000\n-3.904943 6.763561 0.000000\n-0.000000 0.000000 2.765675\nSi Pd\n3 6\ndirect\n0.000000 0.000000 0.500001 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.253878 0.000000 Pd\n0.602124 -0.000000 0.000000 Pd\n0.746123 0.746122 0.000000 Pd\n0.000000 0.602124 0.000000 Pd\n0.397876 0.397876 0.000000 Pd\n0.253878 -0.000000 0.000000 Pd\n",
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{
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"created_at": "2022-09-04T14:36:14.275014Z",
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"structure_string": "Si3 Pd6\n1.0\n7.809656 0.000000 -0.000000\n-3.904828 6.763361 -0.000000\n-0.000000 -0.000000 2.765870\nSi Pd\n3 6\ndirect\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n-0.000000 0.253877 0.000000 Pd\n0.602113 -0.000000 0.000000 Pd\n0.746123 0.746122 0.000000 Pd\n-0.000000 0.602113 0.000000 Pd\n0.397887 0.397887 0.000000 Pd\n0.253878 -0.000000 0.000000 Pd\n",
"nsites": 9,
"nelements": 2,
"elements": [
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"volume": 146.09193356504926,
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"formula_full": "Si3 Pd6",
"formula_reduced": "SiPd2",
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"spacegroup": 189
},
{
"id": "jvasp-106000",
"created_at": "2022-09-04T14:35:50.794599Z",
"updated_at": "2022-09-04T14:35:50.794635Z",
"structure_string": "Si3 P3 Rh1\n1.0\n4.692116 0.003614 -1.545030\n-0.978886 4.589920 -1.605013\n-0.006214 -0.005739 5.567102\nSi P Rh\n3 3 1\ndirect\n0.586442 0.602270 0.364770 Si\n0.403424 0.409494 0.632812 Si\n0.712258 0.159180 0.158966 Si\n0.839540 0.291756 0.844478 P\n0.150928 0.708918 0.148057 P\n0.292285 0.839911 0.851753 P\n0.000725 0.002867 0.499164 Rh\n",
"nsites": 7,
"nelements": 3,
"elements": [
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],
"chemical_system": "P-Rh-Si",
"density": 3.881588481498028,
"density_atomic": 0.05842130312352051,
"volume": 119.8193060705931,
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"formula_full": "Si3 P3 Rh1",
"formula_reduced": "Si3P3Rh",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.411600757142857,
"spacegroup": 1
},
{
"id": "jvasp-101122",
"created_at": "2022-09-04T14:36:42.006244Z",
"updated_at": "2022-09-04T14:36:42.006257Z",
"structure_string": "Si3 P3 Ir1\n1.0\n4.700803 0.003103 -1.528420\n-0.996696 4.591905 -1.597064\n-0.004395 -0.002425 5.539664\nSi P Ir\n3 3 1\ndirect\n0.412953 0.401714 0.637594 Si\n0.594365 0.590725 0.366178 Si\n0.288854 0.841193 0.841352 Si\n0.160116 0.707786 0.154890 P\n0.845652 0.293634 0.850351 P\n0.705474 0.161029 0.148884 P\n0.998382 0.998117 0.500752 Ir\n",
"nsites": 7,
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"elements": [
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"Ir"
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"density": 5.131221606343938,
"density_atomic": 0.05855701806355394,
"volume": 119.54160630930113,
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"formula_full": "Si3 P3 Ir1",
"formula_reduced": "Si3P3Ir",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.689113342857143,
"spacegroup": 1
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{
"id": "jvasp-39084",
"created_at": "2022-09-04T14:37:48.443325Z",
"updated_at": "2022-09-04T14:37:48.443344Z",
"structure_string": "Si3 P1\n1.0\n-0.000000 3.134965 3.134965\n3.134965 -0.000000 3.134965\n3.134965 3.134965 -0.000000\nSi P\n3 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250001 0.250001 0.250001 Si\n0.749997 0.749997 0.749997 P\n",
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"density": 3.105185585541567,
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"volume": 61.620906845792156,
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"formula_full": "Si3 P1",
"formula_reduced": "Si3P",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-37223",
"created_at": "2022-09-04T14:37:43.709446Z",
"updated_at": "2022-09-04T14:37:43.709473Z",
"structure_string": "Si3 Os1\n1.0\n-2.152902 2.152902 3.045768\n2.152902 -2.152902 3.045768\n2.152902 2.152902 -3.045768\nSi Os\n3 1\ndirect\n0.750000 0.249999 0.500000 Si\n0.249999 0.750000 0.500000 Si\n0.500001 0.500001 0.000000 Si\n0.000000 0.000000 0.000000 Os\n",
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"elements": [
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"density": 8.071695197115853,
"density_atomic": 0.0708361025633622,
"volume": 56.468380603267086,
"volume_molar": 8.501513412053203,
"formula_full": "Si3 Os1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-58349",
"created_at": "2022-09-04T14:37:36.448886Z",
"updated_at": "2022-09-04T14:37:36.448910Z",
"structure_string": "Si3 O6\n1.0\n2.468845 -4.276166 0.000000\n2.468845 4.276166 -0.000000\n0.000000 -0.000000 5.449830\nSi O\n3 6\ndirect\n0.465589 0.465589 0.000000 Si\n0.534413 0.000000 0.333333 Si\n0.000000 0.534413 0.666667 Si\n0.588091 0.725622 0.219406 O\n0.137532 0.411911 0.886073 O\n0.274380 0.862470 0.552739 O\n0.725622 0.588091 0.780594 O\n0.862470 0.274380 0.447261 O\n0.411911 0.137532 0.113928 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 2.6011777249558463,
"density_atomic": 0.07821340220427321,
"volume": 115.06979298118658,
"volume_molar": 7.699627672852952,
"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
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"spacegroup": 152
},
{
"id": "jvasp-58260",
"created_at": "2022-09-04T14:37:12.664030Z",
"updated_at": "2022-09-04T14:37:12.664050Z",
"structure_string": "Si3 O6\n1.0\n2.550873 -4.418242 -0.000000\n2.550873 4.418242 -0.000000\n-0.000000 -0.000000 5.594974\nSi O\n3 6\ndirect\n-0.000000 0.500000 0.833332 Si\n0.500000 -0.000000 0.500000 Si\n0.499999 0.499999 0.166667 Si\n0.584077 0.792037 0.333333 O\n0.792037 0.207961 0.666666 O\n0.792037 0.584077 0.000000 O\n0.415922 0.207961 0.333333 O\n0.207961 0.792037 0.666666 O\n0.207961 0.415922 0.000000 O\n",
"nsites": 9,
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"elements": [
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"density": 2.373367292107579,
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"volume": 126.11490152126684,
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"formula_full": "Si3 O6",
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"energy_above_hull": 1.3907418666666669,
"spacegroup": 181
},
{
"id": "jvasp-88050",
"created_at": "2022-09-04T14:35:50.669391Z",
"updated_at": "2022-09-04T14:35:50.669417Z",
"structure_string": "Si3 O6\n1.0\n5.273615 0.017146 -0.695418\n-0.795361 5.213321 -0.695422\n0.014687 0.017149 5.319248\nSi O\n3 6\ndirect\n0.716509 0.283491 0.500000 Si\n0.499999 0.716510 0.283492 Si\n0.283491 0.499999 0.716510 Si\n0.308451 0.691549 0.500002 O\n0.499998 0.308451 0.691550 O\n0.691551 0.500000 0.308450 O\n0.000002 0.331956 0.668046 O\n0.668046 0.000001 0.331954 O\n0.331954 0.668044 -0.000002 O\n",
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"formula_full": "Si3 O6",
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},
{
"id": "jvasp-41",
"created_at": "2022-09-04T14:37:45.108644Z",
"updated_at": "2022-09-04T14:37:45.108654Z",
"structure_string": "Si3 O6\n1.0\n2.468628 -4.275790 0.000000\n2.468628 4.275790 0.000000\n0.000000 0.000000 5.449313\nSi O\n3 6\ndirect\n0.534491 0.000000 0.666667 Si\n0.000000 0.534491 0.333333 Si\n0.465509 0.465509 0.000000 Si\n0.274478 0.862591 0.447197 O\n0.588114 0.725523 0.780530 O\n0.137410 0.411887 0.113864 O\n0.411887 0.137410 0.886135 O\n0.725523 0.588114 0.219469 O\n0.862591 0.274478 0.552802 O\n",
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"formula_full": "Si3 O6",
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"spacegroup": 154
},
{
"id": "jvasp-58345",
"created_at": "2022-09-04T14:37:40.894074Z",
"updated_at": "2022-09-04T14:37:40.894094Z",
"structure_string": "Si3 O6\n1.0\n2.550835 -4.418176 -0.000000\n2.550835 4.418176 0.000000\n-0.000000 0.000000 5.595124\nSi O\n3 6\ndirect\n0.499999 0.499999 0.833332 Si\n0.500000 -0.000001 0.500000 Si\n-0.000001 0.500000 0.166667 Si\n0.415923 0.207962 0.666666 O\n0.207962 0.415923 0.000000 O\n0.207961 0.792037 0.333333 O\n0.584075 0.792037 0.666666 O\n0.792037 0.584075 0.000000 O\n0.792037 0.207961 0.333333 O\n",
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}