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{
"id": "jvasp-97338",
"created_at": "2022-09-04T14:35:49.898127Z",
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"structure_string": "Si4 P8 O28\n1.0\n4.719719 0.093114 0.000000\n0.013549 7.652106 0.000000\n0.000000 0.000000 12.040985\nSi P O\n4 8 28\ndirect\n0.283959 0.347643 0.849299 Si\n0.216041 0.152357 0.349299 Si\n0.783960 0.847643 0.650701 Si\n0.716041 0.652357 0.150701 Si\n0.715570 0.052485 0.195405 P\n0.302848 0.804393 0.482501 P\n0.284430 0.947515 0.804595 P\n0.215570 0.552486 0.304595 P\n0.802848 0.304393 0.017500 P\n0.697153 0.195607 0.517500 P\n0.784430 0.447514 0.695406 P\n0.197153 0.695607 0.982501 P\n0.085407 0.864899 0.566848 O\n0.828816 0.435420 0.112319 O\n0.671184 0.064579 0.612319 O\n0.171184 0.564580 0.887682 O\n0.328816 0.935421 0.387682 O\n0.585407 0.364899 0.933153 O\n0.914594 0.135101 0.433153 O\n0.414593 0.635101 0.066848 O\n0.512225 0.168528 0.261945 O\n0.910342 0.739638 0.035383 O\n0.987775 0.331472 0.761945 O\n0.487775 0.831472 0.738056 O\n0.012225 0.668528 0.238055 O\n0.021686 0.067177 0.233964 O\n0.478314 0.432823 0.733964 O\n0.978314 0.932823 0.766036 O\n0.521686 0.567177 0.266036 O\n0.410342 0.239638 0.464617 O\n0.610168 0.867446 0.186727 O\n0.389832 0.132554 0.813274 O\n0.110168 0.367446 0.313273 O\n0.202365 0.624529 0.430195 O\n0.297636 0.875471 0.930196 O\n0.797636 0.375471 0.569805 O\n0.702365 0.124529 0.069805 O\n0.589658 0.760362 0.535383 O\n0.889832 0.632554 0.686727 O\n0.089658 0.260362 0.964617 O\n",
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{
"id": "jvasp-21030",
"created_at": "2022-09-04T14:37:38.073803Z",
"updated_at": "2022-09-04T14:37:38.073817Z",
"structure_string": "Si4 P8 O28\n1.0\n0.000000 4.765939 0.002752\n6.372252 0.000000 0.000000\n0.000000 -0.014337 -14.825911\nSi P O\n4 8 28\ndirect\n0.750379 0.919281 0.864501 Si\n0.249620 0.419281 0.635500 Si\n0.249621 0.080719 0.135500 Si\n0.750379 0.580718 0.364501 Si\n0.262176 0.892552 0.331923 P\n0.737823 0.392552 0.168077 P\n0.737823 0.107448 0.668077 P\n0.262176 0.607448 0.831923 P\n0.745276 0.693137 0.572452 P\n0.745277 0.806863 0.072452 P\n0.254723 0.306863 0.427548 P\n0.254723 0.193137 0.927548 P\n0.659692 0.833086 0.974708 O\n0.289738 0.061293 0.411444 O\n0.340308 0.166913 0.025292 O\n0.659692 0.666913 0.474708 O\n0.340308 0.333087 0.525292 O\n0.051397 0.637641 0.591145 O\n0.545889 0.584091 0.637507 O\n0.545890 0.915909 0.137507 O\n0.454110 0.415909 0.362493 O\n0.948602 0.137641 0.908855 O\n0.710262 0.561293 0.088556 O\n0.454110 0.084091 0.862493 O\n0.710262 0.938706 0.588556 O\n0.550196 0.705659 0.819779 O\n0.050140 0.761068 0.869197 O\n0.949860 0.261068 0.630803 O\n0.949860 0.238931 0.130803 O\n0.050140 0.738931 0.369197 O\n0.051397 0.862359 0.091145 O\n0.449803 0.205659 0.680221 O\n0.449804 0.294341 0.180221 O\n0.550196 0.794341 0.319779 O\n0.160578 0.494169 0.747827 O\n0.839421 0.994169 0.752173 O\n0.839422 0.505831 0.252173 O\n0.160578 0.005831 0.247828 O\n0.289738 0.438706 0.911444 O\n0.948603 0.362359 0.408855 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Si4 P8 O28",
"formula_reduced": "SiP2O7",
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},
{
"id": "jvasp-59701",
"created_at": "2022-09-04T14:38:33.512585Z",
"updated_at": "2022-09-04T14:38:33.512601Z",
"structure_string": "Si4 P8\n1.0\n5.783281 -0.000000 -0.000000\n0.000000 5.783281 0.000000\n0.000000 0.000000 5.783281\nSi P\n4 8\ndirect\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.608707 0.608707 0.608707 P\n0.891293 0.391293 0.108707 P\n0.108707 0.891293 0.391293 P\n0.391293 0.108707 0.891293 P\n0.608707 0.891293 0.108707 P\n0.891293 0.108707 0.608707 P\n0.108707 0.608707 0.891293 P\n0.391293 0.391293 0.391293 P\n",
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"volume": 193.42957758094352,
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"formula_full": "Si4 P8",
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{
"id": "jvasp-3306",
"created_at": "2022-09-04T14:35:47.371076Z",
"updated_at": "2022-09-04T14:35:47.371111Z",
"structure_string": "Si4 P4 Ru1\n1.0\n4.995881 0.004677 -0.000908\n-1.882224 -5.381032 -0.002553\n-2.309013 0.293744 -5.784150\nSi P Ru\n4 4 1\ndirect\n0.670610 0.224481 0.774033 Si\n0.237428 0.655832 0.567814 Si\n0.358537 0.405449 0.119002 Si\n0.844235 0.027844 0.310516 Si\n0.160070 0.983570 0.681091 P\n0.621624 0.588788 0.877532 P\n0.766715 0.357871 0.436428 P\n0.341226 0.772490 0.241186 P\n0.999458 0.001873 0.000896 Ru\n",
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"elements": [
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],
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"density": 3.602932118254882,
"density_atomic": 0.05789273616102623,
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"formula_full": "Si4 P4 Ru1",
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},
{
"id": "jvasp-59261",
"created_at": "2022-09-04T14:38:12.922807Z",
"updated_at": "2022-09-04T14:38:12.922833Z",
"structure_string": "Si4 P4 N12\n1.0\n9.414767 0.008066 0.013798\n0.004187 5.300650 -0.049043\n0.004187 -2.643470 4.594710\nSi P N\n4 4 12\ndirect\n0.750876 0.326839 0.006205 Si\n0.250876 0.006205 0.326838 Si\n0.002618 0.997558 0.680756 Si\n0.502618 0.680756 0.997558 Si\n0.748752 0.989310 0.326779 P\n0.497291 0.004599 0.662377 P\n0.248752 0.326778 0.989309 P\n0.997291 0.662378 0.004600 P\n0.966685 0.750513 0.773773 N\n0.921635 0.898636 0.338960 N\n0.177869 0.094554 0.665383 N\n0.677869 0.665384 0.094554 N\n0.671898 0.085110 0.656746 N\n0.466684 0.773773 0.750512 N\n0.428320 0.922124 0.340994 N\n0.421635 0.338960 0.898635 N\n0.217762 0.250285 0.228516 N\n0.171897 0.656746 0.085109 N\n0.717762 0.228517 0.250285 N\n0.928320 0.340995 0.922124 N\n",
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"elements": [
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],
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},
{
"id": "jvasp-8005",
"created_at": "2022-09-04T14:36:33.165516Z",
"updated_at": "2022-09-04T14:36:33.165543Z",
"structure_string": "Si4 Os4\n1.0\n4.828402 -0.000000 -0.000000\n0.000000 4.828402 0.000000\n0.000000 0.000000 4.828402\nSi Os\n4 4\ndirect\n0.166133 0.333867 0.666133 Si\n0.333867 0.666133 0.166133 Si\n0.666133 0.166133 0.333867 Si\n0.833867 0.833867 0.833867 Si\n0.880546 0.619453 0.380546 Os\n0.619453 0.380546 0.880546 Os\n0.380546 0.880546 0.619453 Os\n0.119454 0.119454 0.119454 Os\n",
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"spacegroup": 198
},
{
"id": "jvasp-93666",
"created_at": "2022-09-04T14:35:57.802576Z",
"updated_at": "2022-09-04T14:35:57.802593Z",
"structure_string": "Si4 Os2\n1.0\n0.000000 -3.041371 -0.000000\n3.821110 -1.520686 -2.130537\n3.837161 -1.520686 5.414546\nSi Os\n4 2\ndirect\n0.395631 0.313557 0.895185 Si\n0.604372 0.686443 0.104815 Si\n0.858333 0.754677 0.528659 Si\n0.141669 0.245323 0.471341 Si\n0.155714 0.891384 0.797192 Os\n0.844288 0.108616 0.202808 Os\n",
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],
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{
"id": "jvasp-34447",
"created_at": "2022-09-04T14:38:30.073542Z",
"updated_at": "2022-09-04T14:38:30.073569Z",
"structure_string": "Si4 O8\n1.0\n5.343226 0.029706 -0.598552\n-1.065465 5.236004 -0.598552\n-0.016440 -0.020237 5.485653\nSi O\n4 8\ndirect\n0.954991 0.051856 0.501790 Si\n0.372738 0.527856 0.084583 Si\n0.527857 0.372737 0.584583 Si\n0.051856 0.954989 0.001790 Si\n0.566894 0.484255 0.879934 O\n0.874063 0.898483 0.220142 O\n0.273731 0.787135 0.029130 O\n0.151780 0.265943 0.034892 O\n0.898485 0.874061 0.720142 O\n0.787136 0.273730 0.529130 O\n0.484257 0.566893 0.379934 O\n0.265944 0.151779 0.534892 O\n",
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"formula_full": "Si4 O8",
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{
"id": "jvasp-34650",
"created_at": "2022-09-04T14:37:19.332917Z",
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"structure_string": "Si4 O8\n1.0\n-5.179253 -0.004868 0.091283\n0.682957 5.488951 -0.097670\n0.044482 -2.205989 -6.071411\nSi O\n4 8\ndirect\n0.684892 0.769790 0.748565 Si\n0.947018 0.301885 0.797792 Si\n0.842450 0.900592 0.351753 Si\n0.312921 0.735862 0.045275 Si\n0.952851 0.182756 0.530471 O\n0.830156 0.063196 0.879915 O\n0.758822 0.704342 0.492976 O\n0.571822 0.872396 0.208058 O\n0.075344 0.845315 0.188599 O\n0.221700 0.420607 0.949551 O\n0.377850 0.791833 0.811784 O\n0.771546 0.538900 0.831643 O\n",
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"formula_full": "Si4 O8",
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"spacegroup": 1
},
{
"id": "jvasp-34676",
"created_at": "2022-09-04T14:38:12.610488Z",
"updated_at": "2022-09-04T14:38:12.610509Z",
"structure_string": "Si4 O8\n1.0\n5.171834 -0.172553 -1.496511\n-1.471588 4.961057 -1.496511\n0.070750 0.091558 6.843018\nSi O\n4 8\ndirect\n0.786716 0.792564 0.778589 Si\n0.560183 0.192539 0.620953 Si\n0.807461 0.439817 0.379048 Si\n0.207437 0.213284 0.221412 Si\n0.023323 0.417739 0.254376 O\n0.268484 0.104403 0.426609 O\n0.895596 0.731518 0.573392 O\n0.043308 0.956692 0.000000 O\n0.621241 0.502772 0.786291 O\n0.497228 0.378759 0.213709 O\n0.787007 0.212993 0.500000 O\n0.582262 -0.023322 0.745624 O\n",
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"volume": 175.2927119534578,
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"formula_full": "Si4 O8",
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"spacegroup": 5
},
{
"id": "jvasp-34660",
"created_at": "2022-09-04T14:37:14.401744Z",
"updated_at": "2022-09-04T14:37:14.401764Z",
"structure_string": "Si4 O8\n1.0\n5.132921 -0.058086 0.002983\n0.465633 5.246286 -0.017214\n1.927633 2.031113 6.444338\nSi O\n4 8\ndirect\n0.387064 0.717927 0.593142 Si\n0.439352 0.634001 0.049238 Si\n0.179965 0.275097 0.440889 Si\n0.864586 0.695428 0.247041 Si\n0.450197 0.634479 0.818121 O\n0.169052 0.962278 0.573446 O\n0.263074 0.457479 0.568121 O\n0.726034 0.740791 0.054916 O\n0.668087 0.829630 0.414078 O\n0.177671 0.809609 0.139953 O\n0.890929 0.381167 0.386404 O\n0.398429 0.330573 0.211972 O\n",
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"density": 2.295378471583107,
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"volume": 173.8664515233552,
"volume_molar": 8.725402037628012,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
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"energy_above_hull": 1.4170452000000004,
"spacegroup": 1
},
{
"id": "jvasp-34636",
"created_at": "2022-09-04T14:37:12.475583Z",
"updated_at": "2022-09-04T14:37:12.475608Z",
"structure_string": "Si4 O8\n1.0\n5.129491 -0.017871 0.033309\n-2.537366 4.889320 0.010052\n-0.963379 -1.212749 5.673608\nSi O\n4 8\ndirect\n0.828242 0.503240 0.397060 Si\n-0.004522 0.064971 0.472916 Si\n0.529165 0.270243 0.911000 Si\n0.131000 0.768539 0.082959 Si\n0.402743 0.941653 0.950831 O\n0.028969 0.993924 0.200220 O\n0.775917 0.206522 0.465748 O\n0.550168 0.432440 0.170271 O\n0.160288 0.631761 0.318075 O\n0.310721 0.268324 0.675139 O\n0.841509 0.767960 0.565614 O\n0.879272 0.476522 0.889007 O\n",
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"volume": 142.35734218804507,
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"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
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"energy_above_hull": 1.4593052000000002,
"spacegroup": 1
}
]
}