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{
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"results": [
{
"id": "jvasp-43509",
"created_at": "2022-09-04T14:37:09.875919Z",
"updated_at": "2022-09-04T14:37:09.875938Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n-3.847129 -0.000569 0.000840\n1.922661 7.548528 -0.005274\n-0.001983 -1.440141 -9.184029\nSr Ti N O\n2 6 2 11\ndirect\n0.553896 0.111131 0.754208 Sr\n0.455087 0.913520 0.221582 Sr\n0.120279 0.243891 0.085002 Ti\n0.164483 0.332331 0.439723 Ti\n0.241023 0.485383 0.755439 Ti\n0.766506 0.536331 0.234267 Ti\n0.833280 0.669888 0.565646 Ti\n0.886006 0.775352 0.892447 Ti\n0.293953 0.591237 0.580533 N\n0.932151 0.867636 0.716414 N\n0.833902 0.671136 0.096063 O\n0.357413 0.718154 0.893970 O\n0.237543 0.478413 0.241290 O\n0.753654 0.510639 0.767961 O\n0.065214 0.133777 0.299081 O\n0.636357 0.276048 0.116161 O\n0.151498 0.306334 0.903479 O\n0.122152 0.247669 0.616552 O\n0.872465 0.748208 0.382137 O\n0.696847 0.397040 0.427168 O\n0.996543 -0.003593 0.019527 O\n",
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{
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"structure_string": "Sr2 Ta2 N2 O4\n1.0\n4.974272 -0.164376 -2.997126\n-3.349974 4.742994 0.187714\n-0.115975 0.164262 5.806319\nSr Ta N O\n2 2 2 4\ndirect\n0.499990 0.255515 0.755492 Sr\n0.500022 0.755513 0.255519 Sr\n-0.000007 0.017005 0.017010 Ta\n-0.000002 0.517007 0.517015 Ta\n-0.000015 0.240416 0.240399 N\n0.000014 0.740415 0.740427 N\n0.102463 0.294751 0.794755 O\n0.499994 0.794750 0.692298 O\n0.897532 0.692304 0.192304 O\n0.500000 0.192317 0.294770 O\n",
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"formula_full": "Sr2 Ta2 N2 O4",
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{
"id": "jvasp-109829",
"created_at": "2022-09-04T14:37:52.818560Z",
"updated_at": "2022-09-04T14:37:52.818581Z",
"structure_string": "Sr2 Ta2 N2 O4\n1.0\n4.003464 -0.000000 0.000000\n0.000000 5.795170 0.000000\n-0.000000 -0.000000 5.785614\nSr Ta N O\n2 2 2 4\ndirect\n0.499999 0.762559 0.516524 Sr\n0.499999 0.237441 0.016524 Sr\n-0.000000 0.734821 0.015130 Ta\n-0.000000 0.265179 0.515130 Ta\n-0.000000 0.485067 0.762163 N\n-0.000000 0.514933 0.262163 N\n0.499999 0.771614 0.988870 O\n-0.000000 0.978685 0.717353 O\n-0.000000 0.021314 0.217353 O\n0.499999 0.228386 0.488870 O\n",
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"formula_full": "Sr2 Ta2 N2 O4",
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"spacegroup": 26
},
{
"id": "jvasp-42560",
"created_at": "2022-09-04T14:36:05.905815Z",
"updated_at": "2022-09-04T14:36:05.905841Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n3.997777 4.114729 0.000190\n-3.997777 4.114729 -0.000190\n0.000439 0.000000 8.072289\nSr Ta N O\n4 4 4 8\ndirect\n-0.003479 -0.003479 0.250000 Sr\n0.506257 0.506257 0.250000 Sr\n0.507750 0.507749 0.750000 Sr\n0.995601 0.995601 0.750000 Sr\n-0.001331 0.491746 0.508931 Ta\n0.015203 0.510468 0.997780 Ta\n0.491747 -0.001331 0.991069 Ta\n0.510468 0.015202 0.502220 Ta\n0.748836 0.249471 0.495277 N\n0.459614 0.036523 0.750058 N\n0.036523 0.459614 0.749943 N\n0.249471 0.748836 0.004723 N\n0.247422 0.746789 0.490394 O\n0.540975 0.953812 0.250756 O\n0.248326 0.248200 0.049030 O\n0.748961 0.748855 0.534675 O\n0.248200 0.248326 0.450970 O\n0.748855 0.748961 0.965325 O\n0.953812 0.540975 0.249244 O\n0.746789 0.247422 0.009606 O\n",
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"elements": [
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{
"id": "jvasp-42223",
"created_at": "2022-09-04T14:38:27.805732Z",
"updated_at": "2022-09-04T14:38:27.805760Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.008493 4.094948 0.011412\n-4.008493 4.094948 0.011412\n0.000000 0.022759 8.109832\nSr Ta N O\n4 4 4 8\ndirect\n0.992201 0.007016 0.247721 Sr\n0.492988 0.507800 0.252281 Sr\n0.492201 0.507013 0.747718 Sr\n0.992985 0.007800 0.752278 Sr\n0.987267 0.495954 0.492127 Ta\n0.004048 0.512733 0.007869 Ta\n0.487268 0.995953 0.992131 Ta\n0.504046 0.012734 0.507872 Ta\n0.735483 0.264518 0.500000 N\n0.967012 0.532991 0.249998 N\n0.467010 0.032989 0.750001 N\n0.235482 0.764519 -0.000000 N\n0.274765 0.725236 0.500000 O\n0.541829 0.958174 0.249999 O\n0.041826 0.458171 0.750000 O\n0.269846 0.265435 0.037236 O\n0.769841 0.765433 0.537233 O\n0.234567 0.230160 0.462766 O\n0.734566 0.730155 0.962764 O\n0.774772 0.225228 -0.000000 O\n",
"nsites": 20,
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"density": 7.848073831582795,
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"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
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"spacegroup": 5
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{
"id": "jvasp-109687",
"created_at": "2022-09-04T14:38:19.447257Z",
"updated_at": "2022-09-04T14:38:19.447279Z",
"structure_string": "Sr1 Ta1 N1 O2\n1.0\n4.039921 -0.000000 0.000000\n0.000000 4.055091 0.000000\n0.000000 0.000000 4.083183\nSr Ta N O\n1 1 1 2\ndirect\n-0.000000 0.985184 -0.000000 Sr\n0.500000 0.489495 0.500000 Ta\n0.500000 0.516443 -0.000000 N\n-0.000000 0.505202 0.500000 O\n0.500000 0.003674 0.500000 O\n",
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"spacegroup": 25
},
{
"id": "jvasp-20968",
"created_at": "2022-09-04T14:38:19.281328Z",
"updated_at": "2022-09-04T14:38:19.281354Z",
"structure_string": "Sr4 N8 O24\n1.0\n7.776440 0.000000 0.000000\n0.000000 7.776440 0.000000\n0.000000 0.000000 7.776440\nSr N O\n4 8 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.843541 0.156459 0.656459 N\n0.156459 0.656459 0.843541 N\n0.656459 0.656459 0.656459 N\n0.656459 0.843541 0.156459 N\n0.156459 0.843541 0.343541 N\n0.343541 0.156459 0.843541 N\n0.343541 0.343541 0.343541 N\n0.843541 0.343541 0.156459 N\n0.781573 0.023664 0.727778 O\n0.281573 0.023664 0.772222 O\n0.023664 0.772222 0.281573 O\n0.781573 0.476336 0.227778 O\n0.718427 0.523664 0.727778 O\n0.523664 0.727778 0.718427 O\n0.727778 0.718427 0.523664 O\n0.227778 0.718427 0.976336 O\n0.727778 0.781573 0.023664 O\n0.772222 0.218427 0.523664 O\n0.523664 0.772222 0.218427 O\n0.476336 0.272222 0.281573 O\n0.718427 0.976336 0.227778 O\n0.976336 0.227778 0.718427 O\n0.218427 0.523664 0.772222 O\n0.281573 0.476336 0.272222 O\n0.976336 0.272222 0.218427 O\n0.272222 0.281573 0.476336 O\n0.272222 0.218427 0.976336 O\n0.227778 0.781573 0.476336 O\n0.218427 0.976336 0.272222 O\n0.772222 0.281573 0.023664 O\n0.023664 0.727778 0.781573 O\n0.476336 0.227778 0.781573 O\n",
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"volume": 470.264804444706,
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"formula_full": "Sr4 N8 O24",
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"spacegroup": 205
},
{
"id": "jvasp-90006",
"created_at": "2022-09-04T14:36:17.692462Z",
"updated_at": "2022-09-04T14:36:17.692487Z",
"structure_string": "Sr2 N1 O6\n1.0\n0.000000 0.000000 -3.627000\n-3.227566 -5.590308 0.000000\n-3.227438 5.590235 0.000000\nSr N O\n2 1 6\ndirect\n0.000000 0.333322 0.666666 Sr\n0.000000 0.666657 0.333334 Sr\n0.000000 -0.000012 -0.000000 N\n0.000000 0.803913 0.000000 O\n0.000000 0.196066 0.196079 O\n0.000000 -0.000013 0.803921 O\n0.500000 0.466355 0.000000 O\n0.500000 0.533627 0.533637 O\n0.500000 0.999990 0.466363 O\n",
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"volume": 130.88111067209107,
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"formula_full": "Sr2 N1 O6",
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"energy_above_hull": 2.284428541111112,
"spacegroup": 189
},
{
"id": "jvasp-101345",
"created_at": "2022-09-04T14:37:46.882252Z",
"updated_at": "2022-09-04T14:37:46.882276Z",
"structure_string": "Y4 Si6 N8 O6\n1.0\n4.928519 -0.000000 0.000000\n0.000000 7.637133 0.000000\n0.000000 0.000000 7.637133\nY Si N O\n4 6 8 6\ndirect\n0.503316 0.330405 0.169595 Y\n0.496684 0.830405 0.330405 Y\n0.503316 0.669594 0.830405 Y\n0.496684 0.169595 0.669594 Y\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.945196 0.145388 0.354612 Si\n0.054805 0.354612 0.854612 Si\n0.054805 0.645387 0.145388 Si\n0.945196 0.854612 0.645387 Si\n0.791672 0.667513 0.576698 N\n0.791672 0.076698 0.167513 N\n0.208328 0.167513 0.923301 N\n0.208328 0.832487 0.076698 N\n0.791672 0.923301 0.832487 N\n0.208328 0.576698 0.332487 N\n0.208328 0.423302 0.667513 N\n0.791672 0.332487 0.423302 N\n0.719903 0.630981 0.130981 O\n0.280097 0.130981 0.369019 O\n0.719903 0.369019 0.869018 O\n0.280097 0.869018 0.630981 O\n0.184948 0.500000 0.000000 O\n0.815052 0.000000 0.500000 O\n",
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"formula_full": "Y4 Si6 N8 O6",
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},
{
"id": "jvasp-60063",
"created_at": "2022-09-04T14:37:33.242186Z",
"updated_at": "2022-09-04T14:37:33.242204Z",
"structure_string": "Si16 N16 O8\n1.0\n5.360716 0.000000 -1.226025\n-0.280399 5.353377 -1.226025\n-0.002899 -0.003054 12.320029\nSi N O\n16 16 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 -0.000000 -0.000000 Si\n0.956112 0.206112 0.412222 Si\n0.706112 0.456113 0.912222 Si\n0.043888 0.793889 0.587777 Si\n0.293888 0.543889 0.087777 Si\n0.331890 0.332104 0.664206 Si\n0.832104 0.831890 0.164206 Si\n0.832104 0.332318 0.164206 Si\n0.167682 0.667897 0.335793 Si\n0.668111 0.667897 0.335793 Si\n0.167897 0.667683 0.835793 Si\n0.167897 0.168111 0.835793 Si\n0.832318 0.332104 0.664206 Si\n0.500000 0.500001 0.500000 Si\n0.262426 0.749396 0.498790 N\n0.087201 0.573880 0.674402 N\n0.249396 0.762427 0.998790 N\n0.399477 0.412800 0.825597 N\n0.249396 0.236366 0.998790 N\n0.263635 0.250605 0.501209 N\n0.736366 0.749396 0.498790 N\n0.750605 0.763635 0.001209 N\n0.912799 0.899478 0.325597 N\n0.912799 0.426121 0.325597 N\n0.073879 0.587202 0.174402 N\n0.600523 0.587202 0.174402 N\n0.750605 0.237574 0.001209 N\n0.087201 0.100524 0.674403 N\n0.926121 0.412800 0.825597 N\n0.737574 0.250605 0.501209 N\n0.576535 0.541464 0.653068 O\n0.958537 0.923467 0.846931 O\n0.423466 0.458537 0.346931 O\n0.423466 0.888396 0.346931 O\n0.611606 0.076534 0.153068 O\n0.576535 0.111606 0.653068 O\n0.041463 0.076534 0.153069 O\n0.388395 0.923467 0.846931 O\n",
"nsites": 40,
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"elements": [
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"density": 3.764640814994613,
"density_atomic": 0.11314801847490992,
"volume": 353.51922675402244,
"volume_molar": 5.322356362197702,
"formula_full": "Si16 N16 O8",
"formula_reduced": "Si2N2O",
"formula_anonymous": "AB2C2",
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"spacegroup": 141
},
{
"id": "jvasp-9603",
"created_at": "2022-09-04T14:37:58.149874Z",
"updated_at": "2022-09-04T14:37:58.149907Z",
"structure_string": "Si4 N4 O2\n1.0\n4.893879 -0.000000 0.000000\n0.000000 4.712626 -2.349608\n0.000000 -0.013274 5.265865\nSi N O\n4 4 2\ndirect\n0.728762 0.024405 0.671499 Si\n0.228762 0.975597 0.328500 Si\n0.228762 0.328502 0.975595 Si\n0.728762 0.671500 0.024404 Si\n0.383528 0.092728 0.658982 N\n0.883528 0.907274 0.341017 N\n0.883528 0.341018 0.907272 N\n0.383528 0.658983 0.092727 N\n0.782700 0.783899 0.783897 O\n0.282699 0.216103 0.216102 O\n",
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"density_atomic": 0.08244422488300841,
"volume": 121.29412356281343,
"volume_molar": 7.304502854560951,
"formula_full": "Si4 N4 O2",
"formula_reduced": "Si2N2O",
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"spacegroup": 36
},
{
"id": "jvasp-112266",
"created_at": "2022-09-04T14:38:26.451508Z",
"updated_at": "2022-09-04T14:38:26.451527Z",
"structure_string": "Tb6 Se4 N2 O2\n1.0\n7.958267 0.002552 1.014951\n6.991031 3.802566 1.014951\n0.020107 0.005118 9.735504\nTb Se N O\n6 4 2 2\ndirect\n0.391966 0.391967 0.944939 Tb\n0.608034 0.608034 0.055060 Tb\n0.045930 0.045930 0.739741 Tb\n0.954070 0.954071 0.260258 Tb\n0.196185 0.196186 0.325488 Tb\n0.803814 0.803815 0.674511 Tb\n0.212960 0.212961 0.850523 Se\n0.787039 0.787040 0.149476 Se\n0.371721 0.371721 0.472754 Se\n0.628279 0.628280 0.527245 Se\n0.096563 0.096563 0.188453 N\n0.903437 0.903438 0.811546 N\n0.536737 0.536738 0.861147 O\n0.463263 0.463263 0.138852 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.04756114032753698,
"volume": 294.3579549099724,
"volume_molar": 12.66189313066848,
"formula_full": "Tb6 Se4 N2 O2",
"formula_reduced": "Tb3Se2NO",
"formula_anonymous": "ABC2D3",
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"spacegroup": 12
}
]
}