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{
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{
"id": "jvasp-9113",
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{
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"structure_string": "Si12 N16\n1.0\n7.490871 0.000000 0.000000\n-3.745436 6.487285 -0.000000\n0.000000 -0.000000 6.204410\nSi N\n12 16\ndirect\n0.092089 0.496056 0.751526 Si\n0.066224 0.830319 0.029340 Si\n0.933774 0.764094 0.529340 Si\n0.496056 0.092090 0.251526 Si\n0.403966 0.907909 0.751526 Si\n0.596033 0.503943 0.251526 Si\n0.830320 0.066225 0.529340 Si\n0.764094 0.933774 0.029340 Si\n0.235905 0.169680 0.529340 Si\n0.503943 0.596033 0.751526 Si\n0.907910 0.403966 0.251526 Si\n0.169680 0.235905 0.029340 Si\n0.314804 0.339656 0.765573 N\n0.975148 0.660343 0.265573 N\n0.962023 0.341196 0.516277 N\n0.660343 0.975148 0.765573 N\n0.379173 0.037977 0.516277 N\n0.000000 0.000000 0.179264 N\n0.037976 0.379173 0.016277 N\n0.339656 0.314804 0.265573 N\n0.685195 0.024852 0.265573 N\n0.341195 0.962022 0.016277 N\n0.024851 0.685195 0.765573 N\n0.658803 0.620827 0.516277 N\n0.000000 0.000000 0.882587 N\n0.620826 0.658803 0.016277 N\n0.000000 0.000000 0.382587 N\n0.000000 0.000000 0.679264 N\n",
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{
"id": "jvasp-18997",
"created_at": "2022-09-04T14:37:06.686243Z",
"updated_at": "2022-09-04T14:37:06.686268Z",
"structure_string": "Si12 N16\n1.0\n3.908563 -6.769829 -0.000000\n3.908563 6.769829 0.000000\n0.000000 -0.000000 5.665578\nSi N\n12 16\ndirect\n0.512141 0.430209 0.660078 Si\n0.832719 0.746557 0.953138 Si\n0.253443 0.086164 0.953138 Si\n0.746557 0.832719 0.453138 Si\n0.086164 0.253443 0.453138 Si\n0.167280 0.913836 0.453138 Si\n0.913836 0.167280 0.953138 Si\n0.081932 0.569791 0.160078 Si\n0.430209 0.512141 0.160078 Si\n0.918067 0.487858 0.660078 Si\n0.569791 0.081932 0.660078 Si\n0.487858 0.918067 0.160078 Si\n0.685096 0.681530 0.699384 N\n0.333333 0.666667 0.104635 N\n0.666667 0.333333 0.604636 N\n0.681530 0.685096 0.199384 N\n0.314903 0.996434 0.199384 N\n0.003566 0.318470 0.199384 N\n0.996434 0.314903 0.699384 N\n0.045541 0.655573 0.432903 N\n0.389968 0.344427 0.932904 N\n0.655573 0.045541 0.932904 N\n0.954458 0.610031 0.932904 N\n0.344427 0.389968 0.432903 N\n0.000000 0.000000 0.453955 N\n0.610031 0.954458 0.432903 N\n0.318470 0.003566 0.699384 N\n0.000000 0.000000 0.953955 N\n",
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"formula_full": "Si12 N16",
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},
{
"id": "jvasp-10793",
"created_at": "2022-09-04T14:38:04.699008Z",
"updated_at": "2022-09-04T14:38:04.699032Z",
"structure_string": "Si6 N8\n1.0\n5.304431 0.000000 -1.875399\n-2.652215 4.593771 -1.875399\n0.000000 0.000000 5.626198\nSi N\n6 8\ndirect\n0.750000 0.375000 0.625000 Si\n0.125001 0.875000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.625001 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.062376 0.062376 0.062376 N\n0.937624 0.500000 -0.000000 N\n0.500000 -0.000000 0.937624 N\n0.000001 0.937624 0.500000 N\n0.500000 -0.000000 0.437624 N\n0.000000 0.437624 0.500000 N\n0.562376 0.562376 0.562376 N\n0.437624 0.500000 -0.000000 N\n",
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"volume": 137.0954868834447,
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"formula_full": "Si6 N8",
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"spacegroup": 220
},
{
"id": "jvasp-9180",
"created_at": "2022-09-04T14:36:32.280793Z",
"updated_at": "2022-09-04T14:36:32.280810Z",
"structure_string": "Si6 N8\n1.0\n3.832956 -6.638874 0.000000\n3.832956 6.638874 0.000000\n0.000000 0.000000 2.931329\nSi N\n6 8\ndirect\n0.174711 0.768689 0.250000 Si\n0.768690 0.593980 0.750000 Si\n0.406021 0.174710 0.750000 Si\n0.593980 0.825291 0.250000 Si\n0.231312 0.406021 0.250000 Si\n0.825291 0.231312 0.750000 Si\n0.333334 0.666667 0.250000 N\n0.666667 0.333334 0.750000 N\n0.330221 0.030656 0.250000 N\n0.030656 0.700433 0.750000 N\n0.299567 0.330222 0.750000 N\n0.700434 0.669779 0.250000 N\n0.669780 0.969345 0.750000 N\n0.969345 0.299568 0.250000 N\n",
"nsites": 14,
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"elements": [
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"density": 3.122929976768801,
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"volume": 149.18419674756186,
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"formula_full": "Si6 N8",
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"formula_anonymous": "A3B4",
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"spacegroup": 176
},
{
"id": "jvasp-2790",
"created_at": "2022-09-04T14:36:46.525550Z",
"updated_at": "2022-09-04T14:36:46.525577Z",
"structure_string": "Si3 Ni1 P4\n1.0\n4.770924 -0.000000 -2.128604\n-0.949702 4.675444 -2.128604\n-0.001109 -0.001357 6.408445\nSi Ni P\n3 1 4\ndirect\n0.250000 0.749999 0.500001 Si\n0.500000 0.500000 0.000000 Si\n0.749999 0.249999 0.500001 Si\n0.000000 0.000000 0.000000 Ni\n0.639805 0.123040 0.762846 P\n0.123041 0.639804 0.762846 P\n0.876959 0.876958 0.237156 P\n0.360194 0.360194 0.237155 P\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.1003719946399038,
"density_atomic": 0.05597520719496094,
"volume": 142.92041782241378,
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"formula_full": "Si3 Ni1 P4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 121
},
{
"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_atomic": 0.0708361025633622,
"volume": 56.468380603267086,
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},
{
"id": "jvasp-22737",
"created_at": "2022-09-04T14:37:37.982750Z",
"updated_at": "2022-09-04T14:37:37.982769Z",
"structure_string": "Si24 Os16\n1.0\n5.662492 0.000000 0.000000\n0.000000 9.057985 0.000000\n0.000000 0.000000 11.318249\nSi Os\n24 16\ndirect\n0.601913 0.107392 0.370242 Si\n0.554212 0.205986 0.074173 Si\n0.054213 0.294014 0.425827 Si\n0.945787 0.205986 0.925827 Si\n0.445787 0.294014 0.574173 Si\n0.945787 0.705986 0.574173 Si\n0.054213 0.794015 0.074173 Si\n0.554212 0.705986 0.425827 Si\n0.907965 0.563971 0.318488 Si\n0.407965 0.936030 0.181512 Si\n0.592034 0.563971 0.681512 Si\n0.092034 0.936030 0.818488 Si\n0.445787 0.794015 0.925827 Si\n0.592034 0.063971 0.818488 Si\n0.092034 0.436030 0.681512 Si\n0.101913 0.392608 0.129758 Si\n0.898086 0.107392 0.629758 Si\n0.398087 0.892608 0.629758 Si\n0.398087 0.392608 0.870242 Si\n0.101913 0.892608 0.370242 Si\n0.601913 0.607393 0.129758 Si\n0.907965 0.063971 0.181512 Si\n0.407965 0.436030 0.318488 Si\n0.898086 0.607393 0.870242 Si\n0.738996 0.813277 0.755424 Os\n0.761003 0.313277 0.255424 Os\n0.238996 0.686724 0.744576 Os\n0.238996 0.186723 0.755424 Os\n0.738996 0.313277 0.744576 Os\n0.261003 0.186723 0.244576 Os\n0.750000 0.963376 0.000000 Os\n0.250000 0.076176 0.500000 Os\n0.250000 0.036624 0.000000 Os\n0.750000 0.463376 0.500000 Os\n0.750000 0.423824 0.000000 Os\n0.250000 0.576177 0.000000 Os\n0.750000 0.923824 0.500000 Os\n0.261003 0.686724 0.255424 Os\n0.250000 0.536625 0.500000 Os\n0.761003 0.813277 0.244576 Os\n",
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"formula_full": "Si24 Os16",
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"spacegroup": 60
},
{
"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,
"density_atomic": 0.06491303365609498,
"volume": 61.620906845792156,
"volume_molar": 9.2772443696052,
"formula_full": "Si3 P1",
"formula_reduced": "Si3P",
"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"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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],
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"density": 5.131221606343938,
"density_atomic": 0.05855701806355394,
"volume": 119.54160630930113,
"volume_molar": 10.284233998158792,
"formula_full": "Si3 P3 Ir1",
"formula_reduced": "Si3P3Ir",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.689113342857143,
"spacegroup": 1
},
{
"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,
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"elements": [
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],
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"density": 3.881588481498028,
"density_atomic": 0.05842130312352051,
"volume": 119.8193060705931,
"volume_molar": 10.308124670323345,
"formula_full": "Si3 P3 Rh1",
"formula_reduced": "Si3P3Rh",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.411600757142857,
"spacegroup": 1
},
{
"id": "jvasp-24834",
"created_at": "2022-09-04T14:38:14.680795Z",
"updated_at": "2022-09-04T14:38:14.680811Z",
"structure_string": "Si12 P4 H36\n1.0\n0.000000 5.997034 -0.078879\n12.662064 0.000000 0.000000\n0.000000 -0.729291 -9.438724\nSi P H\n12 4 36\ndirect\n0.888888 0.887743 0.664150 Si\n0.701091 0.954435 0.196514 Si\n0.701091 0.545565 0.696514 Si\n0.298908 0.045565 0.803485 Si\n0.289823 0.719902 0.379738 Si\n0.710176 0.219902 0.120262 Si\n0.298908 0.454435 0.303485 Si\n0.289823 0.780097 0.879738 Si\n0.888888 0.612256 0.164151 Si\n0.111112 0.112256 0.335849 Si\n0.111112 0.387743 0.835849 Si\n0.710176 0.280097 0.620262 Si\n0.269024 0.888764 0.687637 P\n0.730975 0.388764 0.812362 P\n0.730975 0.111236 0.312363 P\n0.269024 0.611236 0.187637 P\n0.533991 0.441885 0.364772 H\n0.141171 0.054535 0.919621 H\n0.248726 0.368539 0.197377 H\n0.751274 0.868539 0.302622 H\n0.751274 0.631460 0.802622 H\n0.248726 0.131461 0.697377 H\n0.466008 0.941885 0.135228 H\n0.471347 0.228427 0.066347 H\n0.533991 0.058115 0.864771 H\n0.151206 0.680075 0.494710 H\n0.848794 0.180075 0.005290 H\n0.848794 0.319925 0.505290 H\n0.151206 0.819924 0.994710 H\n0.528652 0.728427 0.433653 H\n0.858829 0.554535 0.580378 H\n0.466008 0.558115 0.635228 H\n0.858829 0.945465 0.080379 H\n0.208419 0.393119 0.694099 H\n0.204670 0.825609 0.329730 H\n0.808889 0.980583 0.576876 H\n0.191111 0.480583 0.923124 H\n0.191111 0.019417 0.423124 H\n0.808889 0.519417 0.076876 H\n0.817073 0.787388 0.591399 H\n0.182926 0.287388 0.908601 H\n0.182926 0.212612 0.408601 H\n0.817073 0.712612 0.091399 H\n0.791580 0.893119 0.805900 H\n0.471348 0.271573 0.566347 H\n0.208419 0.106881 0.194100 H\n0.791580 0.606881 0.305900 H\n0.204670 0.674390 0.829730 H\n0.795329 0.174391 0.670270 H\n0.795329 0.325609 0.170270 H\n0.141171 0.445465 0.419621 H\n0.528652 0.771573 0.933653 H\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"H"
],
"chemical_system": "H-P-Si",
"density": 1.15077598928981,
"density_atomic": 0.07247828385727682,
"volume": 717.4562811448135,
"volume_molar": 8.308889835000386,
"formula_full": "Si12 P4 H36",
"formula_reduced": "Si3PH9",
"formula_anonymous": "AB3C9",
"energy_above_hull": 3.3557362538461537,
"spacegroup": 14
}
]
}