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{
"id": "jvasp-9180",
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{
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"structure_string": "Si12 N16\n1.0\n4.585465 0.000000 0.000000\n0.000000 5.589829 0.000000\n0.000000 0.000000 9.529726\nSi N\n12 16\ndirect\n0.559674 0.750000 0.093490 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.988801 0.250000 0.724966 Si\n0.511197 0.250000 0.224966 Si\n0.011198 0.750000 0.275034 Si\n0.440325 0.250000 0.906511 Si\n0.488802 0.750000 0.775035 Si\n0.059674 0.250000 0.406510 Si\n0.940325 0.750000 0.593490 Si\n0.257355 0.495331 0.837403 N\n0.742294 0.750000 0.929348 N\n0.687841 0.250000 0.408163 N\n0.257355 0.004670 0.837403 N\n0.257705 0.250000 0.070653 N\n0.742644 0.995331 0.162598 N\n0.757705 0.750000 0.429347 N\n0.187841 0.750000 0.091837 N\n0.757355 0.995331 0.662598 N\n0.757355 0.504670 0.662598 N\n0.242294 0.250000 0.570653 N\n0.242644 0.004670 0.337402 N\n0.242644 0.495331 0.337402 N\n0.312158 0.750000 0.591838 N\n0.742644 0.504670 0.162598 N\n0.812158 0.250000 0.908163 N\n",
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{
"id": "jvasp-97470",
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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",
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"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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{
"id": "jvasp-10793",
"created_at": "2022-09-04T14:38:04.699008Z",
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"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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{
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"created_at": "2022-09-04T14:37:42.685133Z",
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"structure_string": "Si6 N8\n1.0\n4.776644 0.000000 2.757796\n1.592215 4.503463 2.757796\n-0.000000 -0.000000 5.515594\nSi N\n6 8\ndirect\n0.500000 0.000000 0.500000 Si\n0.000001 0.500000 0.500000 Si\n0.500000 0.500000 0.000001 Si\n0.500000 0.500000 0.500000 Si\n0.125000 0.125000 0.125000 Si\n0.875000 0.874999 0.875001 Si\n0.742564 0.742563 0.742564 N\n0.257437 0.257436 0.727689 N\n0.257437 0.727689 0.257437 N\n0.727689 0.257436 0.257437 N\n0.742563 0.272311 0.742564 N\n0.272311 0.742563 0.742563 N\n0.257437 0.257436 0.257437 N\n0.742564 0.742563 0.272312 N\n",
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{
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"structure_string": "Sm6 Si12 N22\n1.0\n10.059069 -0.000000 -0.000000\n-0.000000 10.059069 0.000000\n-0.000000 -0.000000 4.887237\nSm Si N\n6 12 22\ndirect\n0.500000 0.500000 0.983002 Sm\n0.000000 0.000000 0.983002 Sm\n0.817902 0.317902 0.998498 Sm\n0.317902 0.182098 0.998498 Sm\n0.682098 0.817902 0.998498 Sm\n0.182098 0.682098 0.998498 Sm\n0.078887 0.208975 0.531875 Si\n0.208975 0.921113 0.531875 Si\n0.791025 0.078887 0.531875 Si\n0.921113 0.791025 0.531875 Si\n0.421113 0.708975 0.531875 Si\n0.578887 0.291025 0.531875 Si\n0.708975 0.578887 0.531875 Si\n0.618036 0.118036 0.042981 Si\n0.118036 0.381964 0.042981 Si\n0.881964 0.618036 0.042981 Si\n0.381964 0.881964 0.042981 Si\n0.291025 0.421113 0.531875 Si\n0.773602 0.077493 0.177643 N\n0.080000 0.819629 0.649118 N\n0.180371 0.080000 0.649118 N\n0.680371 0.420000 0.649118 N\n0.319629 0.580000 0.649118 N\n0.420000 0.319629 0.649118 N\n0.580000 0.680371 0.649118 N\n0.077493 0.226398 0.177643 N\n0.226398 0.922507 0.177643 N\n0.922507 0.773602 0.177643 N\n0.000000 0.500000 0.077061 N\n0.422507 0.726398 0.177643 N\n0.273602 0.422507 0.177643 N\n0.726398 0.577493 0.177643 N\n0.652179 0.152179 0.695489 N\n0.152179 0.347821 0.695489 N\n0.847821 0.652179 0.695489 N\n0.347821 0.847821 0.695489 N\n0.920001 0.180371 0.649118 N\n0.500000 0.000000 0.077061 N\n0.577493 0.273602 0.177643 N\n0.819629 0.920001 0.649118 N\n",
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{
"id": "jvasp-101755",
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"structure_string": "Si2 Sn2 N4\n1.0\n4.389389 0.000000 2.335809\n1.533058 4.449958 2.411233\n0.002014 -0.000093 5.288330\nSi Sn N\n2 2 4\ndirect\n0.620143 0.879475 0.879475 Si\n0.879094 0.120526 0.120525 Si\n0.178609 0.369720 0.369719 Sn\n0.418047 0.630282 0.630280 Sn\n0.935036 0.909674 0.909672 N\n0.254383 0.090327 0.090327 N\n0.627345 0.500000 -0.000000 N\n0.627343 0.000000 0.500000 N\n",
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"formula_full": "Si2 Sn2 N4",
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"spacegroup": 46
},
{
"id": "jvasp-56757",
"created_at": "2022-09-04T14:37:00.131928Z",
"updated_at": "2022-09-04T14:37:00.131960Z",
"structure_string": "Sr1 Si6 N8\n1.0\n4.511268 -0.000000 1.783651\n1.888000 6.046595 1.821656\n0.002221 0.000377 6.591226\nSr Si N\n1 6 8\ndirect\n0.343218 0.500000 0.500001 Sr\n0.012320 0.043361 0.635863 Si\n0.691546 0.364137 0.956640 Si\n0.012321 0.635863 0.043361 Si\n0.691546 0.956639 0.364138 Si\n0.486672 0.873267 0.873268 Si\n0.233205 0.126733 0.126733 Si\n0.783996 0.292138 0.707862 N\n0.403390 0.985090 0.620732 N\n0.889005 0.816584 0.816585 N\n0.009212 0.014909 0.379269 N\n0.783996 0.707862 0.292139 N\n0.403390 0.620731 0.985092 N\n0.009212 0.379269 0.014910 N\n0.522173 0.183416 0.183416 N\n",
"nsites": 15,
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"elements": [
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"volume": 179.76843186793417,
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"formula_full": "Sr1 Si6 N8",
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},
{
"id": "jvasp-22438",
"created_at": "2022-09-04T14:37:55.993631Z",
"updated_at": "2022-09-04T14:37:55.993651Z",
"structure_string": "Sr4 Si10 N16\n1.0\n5.749045 0.000000 0.000000\n0.000000 6.867364 0.000000\n0.000000 0.000000 9.408426\nSr Si N\n4 10 16\ndirect\n0.500000 0.117160 0.867193 Sr\n0.000000 0.882840 0.367193 Sr\n0.500000 0.128392 0.500304 Sr\n0.000000 0.871607 0.000304 Sr\n0.252074 0.667103 0.683077 Si\n0.247926 0.332896 0.183077 Si\n0.747927 0.667103 0.683077 Si\n0.000000 0.054854 0.677356 Si\n0.752074 0.332896 0.183077 Si\n0.000000 0.419804 0.461027 Si\n0.500000 0.580195 0.961027 Si\n0.000000 0.401716 0.902180 Si\n0.500000 0.598283 0.402180 Si\n0.500000 0.945145 0.177356 Si\n0.250645 0.555740 0.511230 N\n0.248284 0.913473 0.671832 N\n0.251717 0.086526 0.171832 N\n0.751717 0.913473 0.671832 N\n0.748284 0.086526 0.171832 N\n0.249356 0.444259 0.011230 N\n0.750645 0.444259 0.011230 N\n0.500000 0.572941 0.771735 N\n0.000000 0.586592 0.773592 N\n0.500000 0.413407 0.273592 N\n0.000000 0.173725 0.838629 N\n0.500000 0.826274 0.338629 N\n0.000000 0.427058 0.271735 N\n0.000000 0.189499 0.521061 N\n0.749356 0.555740 0.511230 N\n0.500000 0.810501 0.021061 N\n",
"nsites": 30,
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"elements": [
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],
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"volume": 371.45204096497935,
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"formula_full": "Sr4 Si10 N16",
"formula_reduced": "Sr2Si5N8",
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{
"id": "jvasp-96552",
"created_at": "2022-09-04T14:35:50.825305Z",
"updated_at": "2022-09-04T14:35:50.825320Z",
"structure_string": "Sr2 Si14 N20\n1.0\n6.775197 0.000000 0.000000\n0.000000 6.617117 -1.910175\n0.000000 -0.007902 9.685051\nSr Si N\n2 14 20\ndirect\n0.947620 0.050361 0.336392 Sr\n0.052381 0.050362 0.836392 Sr\n0.973245 0.647391 0.983901 Si\n0.376072 0.149803 0.190068 Si\n0.973882 0.460103 0.671894 Si\n0.629637 0.515433 0.312154 Si\n0.364849 0.333683 0.506465 Si\n0.619379 0.703479 0.616071 Si\n0.605290 0.891070 0.926158 Si\n0.370363 0.515434 0.812154 Si\n0.623928 0.149803 0.690068 Si\n0.026756 0.647391 0.483901 Si\n0.380622 0.703479 0.116071 Si\n0.394711 0.891070 0.426158 Si\n0.026119 0.460102 0.171894 Si\n0.635151 0.333683 0.006465 Si\n0.501605 0.712827 0.775619 N\n0.415523 0.295527 0.675008 N\n0.538302 0.500871 0.476013 N\n0.117216 0.554033 0.827811 N\n0.870432 0.681253 0.635899 N\n0.882784 0.554033 0.327811 N\n0.835168 0.846680 0.979329 N\n0.617600 0.112018 0.866379 N\n0.844835 0.250983 0.668218 N\n0.129569 0.681253 0.135899 N\n0.584478 0.295527 0.175008 N\n0.498395 0.712827 0.275619 N\n0.155165 0.250983 0.168218 N\n0.422028 0.920274 0.060895 N\n0.868678 0.431917 0.022423 N\n0.382400 0.112018 0.366379 N\n0.461699 0.500871 0.976013 N\n0.164833 0.846680 0.479329 N\n0.577973 0.920274 0.560895 N\n0.131322 0.431917 0.522423 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Si",
"N"
],
"chemical_system": "N-Si-Sr",
"density": 3.2459881476937014,
"density_atomic": 0.08293009204279947,
"volume": 434.10056727563654,
"volume_molar": 7.261707555915925,
"formula_full": "Sr2 Si14 N20",
"formula_reduced": "SrSi7N10",
"formula_anonymous": "AB7C10",
"energy_above_hull": 5.024241056111111,
"spacegroup": 7
}
]
}