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{
"id": "jvasp-29947",
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"structure_string": "Sn4 P4 O16\n1.0\n5.504213 0.000000 0.146749\n0.000000 7.376189 0.000000\n-0.191924 0.000000 7.220381\nSn P O\n4 4 16\ndirect\n0.249962 0.749887 0.249827 Sn\n0.749962 0.750113 0.749827 Sn\n0.250038 0.249887 0.250173 Sn\n0.750038 0.250113 0.750173 Sn\n0.249997 0.500410 0.662266 P\n0.750003 0.499590 0.337734 P\n0.250003 0.000410 0.837733 P\n0.749997 0.999590 0.162267 P\n0.749929 0.176665 0.050263 O\n0.009583 0.500500 0.783030 O\n0.750054 0.822612 0.050040 O\n0.749945 0.322612 0.449960 O\n0.250071 0.823335 0.949738 O\n0.249946 0.177388 0.949960 O\n0.509582 0.999501 0.283030 O\n0.990417 0.499501 0.216970 O\n0.249930 0.323335 0.550262 O\n0.509611 0.499567 0.216974 O\n0.750070 0.676665 0.449738 O\n0.009611 0.000433 0.716974 O\n0.490389 0.500433 0.783026 O\n0.250055 0.677388 0.550040 O\n0.990389 0.999567 0.283026 O\n0.490418 0.000500 0.716970 O\n",
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{
"id": "jvasp-26381",
"created_at": "2022-09-04T14:37:51.307419Z",
"updated_at": "2022-09-04T14:37:51.307451Z",
"structure_string": "Sm2 Zn2 P2 O2\n1.0\n3.894797 0.004055 9.811714\n1.879494 3.411298 9.811714\n0.006856 0.004055 10.556473\nSm Zn P O\n2 2 2 2\ndirect\n0.380632 0.380634 0.380631 Sm\n0.619367 0.619370 0.619366 Sm\n0.196542 0.196543 0.196542 Zn\n0.803457 0.803460 0.803455 Zn\n0.112938 0.112939 0.112938 P\n0.887061 0.887065 0.887059 P\n0.694756 0.694759 0.694754 O\n0.305244 0.305245 0.305243 O\n",
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],
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"formula_full": "Sm2 Zn2 P2 O2",
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},
{
"id": "jvasp-20928",
"created_at": "2022-09-04T14:38:05.178721Z",
"updated_at": "2022-09-04T14:38:05.178736Z",
"structure_string": "Sm4 P4 O16\n1.0\n0.000000 6.393439 0.018779\n6.917508 0.000000 0.000000\n0.000000 -4.760187 -6.530681\nSm P O\n4 4 16\ndirect\n0.183376 0.655223 0.781178 Sm\n0.816623 0.155223 0.718822 Sm\n0.816623 0.344777 0.218822 Sm\n0.183376 0.844777 0.281178 Sm\n0.688401 0.661245 0.801904 P\n0.311598 0.161245 0.698095 P\n0.311598 0.338755 0.198095 P\n0.688401 0.838755 0.301904 P\n0.119641 0.164793 0.117145 O\n0.880359 0.664793 0.382855 O\n0.812500 0.502958 0.750252 O\n0.187499 0.002958 0.749748 O\n0.187500 0.497042 0.249748 O\n0.812500 0.997042 0.250252 O\n0.659393 0.897584 0.472324 O\n0.407727 0.789804 0.120753 O\n0.340607 0.102417 0.527676 O\n0.659392 0.602417 0.972324 O\n0.119641 0.335207 0.617145 O\n0.592273 0.289804 0.379247 O\n0.592273 0.210196 0.879247 O\n0.407727 0.710197 0.620752 O\n0.340607 0.397584 0.027676 O\n0.880359 0.835207 0.882855 O\n",
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},
{
"id": "jvasp-35187",
"created_at": "2022-09-04T14:37:57.744816Z",
"updated_at": "2022-09-04T14:37:57.744829Z",
"structure_string": "Si2 P4 O14\n1.0\n0.000000 4.338319 0.005386\n7.196219 0.000000 0.000000\n0.000000 -1.510026 -6.156225\nSi P O\n2 4 14\ndirect\n0.500000 0.000000 -0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.886291 0.111676 0.682591 P\n0.113708 0.611676 0.817410 P\n0.113709 0.888324 0.317409 P\n0.886291 0.388324 0.182591 P\n0.188258 0.356499 0.360858 O\n0.811742 0.856499 0.139142 O\n0.811741 0.643501 0.639143 O\n0.188258 0.143501 0.860858 O\n0.735948 0.207033 0.090480 O\n0.264051 0.707033 0.409520 O\n0.648303 0.510832 0.261254 O\n0.735948 0.292967 0.590480 O\n-0.000000 0.000000 0.500000 O\n0.351697 0.010832 0.238746 O\n0.351697 0.489168 0.738746 O\n0.648302 0.989168 0.761254 O\n0.264051 0.792967 0.909520 O\n0.000000 0.500000 0.000000 O\n",
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},
{
"id": "jvasp-97338",
"created_at": "2022-09-04T14:35:49.898127Z",
"updated_at": "2022-09-04T14:35:49.898153Z",
"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-88859",
"created_at": "2022-09-04T14:35:56.757765Z",
"updated_at": "2022-09-04T14:35:56.757786Z",
"structure_string": "Si5 P6 O25\n1.0\n7.159151 -0.002785 5.953484\n2.790560 6.592891 5.953484\n-0.004204 -0.002785 9.311142\nSi P O\n5 6 25\ndirect\n0.179672 0.179671 0.179672 Si\n0.000000 0.000000 0.000000 Si\n0.820329 0.820327 0.820328 Si\n0.433826 0.433824 0.433825 Si\n0.566176 0.566174 0.566175 Si\n0.927805 0.174163 0.621354 P\n0.825836 0.378644 0.072195 P\n0.072196 0.825835 0.378645 P\n0.621355 0.927804 0.174164 P\n0.378646 0.072195 0.825835 P\n0.174165 0.621354 0.927804 P\n0.250972 0.973750 0.897212 O\n0.432255 0.206146 0.590702 O\n0.026250 0.102787 0.749029 O\n0.102788 0.749029 0.026249 O\n0.749029 0.026249 0.102788 O\n0.973751 0.897211 0.250971 O\n0.897213 0.250970 0.973750 O\n0.096452 0.139730 0.428170 O\n0.733092 0.779314 0.076708 O\n0.139731 0.428170 0.096452 O\n0.428171 0.096451 0.139730 O\n0.903549 0.860268 0.571829 O\n0.860271 0.571828 0.903548 O\n0.571831 0.903547 0.860269 O\n0.793854 0.409297 0.567746 O\n0.076709 0.733091 0.779315 O\n0.409298 0.567745 0.793853 O\n0.206147 0.590702 0.432254 O\n0.590703 0.432253 0.206146 O\n0.500001 0.499999 0.500000 O\n0.266909 0.220684 0.923292 O\n0.923292 0.266907 0.220685 O\n0.220685 0.923291 0.266907 O\n0.567747 0.793853 0.409297 O\n0.779316 0.076707 0.733092 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",
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{
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"structure_string": "Si2 P4 O14\n1.0\n2.369543 -4.104168 0.000000\n2.369543 4.104168 0.000000\n-0.000000 0.000000 12.115354\nSi P O\n2 4 14\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.333332 0.666666 0.879677 P\n0.666666 0.333332 0.120322 P\n0.666666 0.333332 0.379677 P\n0.333332 0.666666 0.620322 P\n0.938587 0.268865 0.413761 O\n0.731133 0.669721 0.413761 O\n0.669721 0.938587 0.586239 O\n0.938587 0.268865 0.086239 O\n0.061412 0.731134 0.913761 O\n0.330278 0.061412 0.413761 O\n0.669721 0.938587 0.913761 O\n0.333332 0.666666 0.750000 O\n0.268866 0.330278 0.913761 O\n0.268866 0.330278 0.586239 O\n0.330278 0.061412 0.086239 O\n0.731133 0.669721 0.086239 O\n0.061412 0.731134 0.586239 O\n0.666666 0.333332 0.250000 O\n",
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{
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"created_at": "2022-09-04T14:38:08.350708Z",
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"structure_string": "Sc2 P2 O8\n1.0\n5.288270 0.009442 -1.544817\n-2.969869 4.375588 -1.544817\n-0.004992 -0.009442 5.509286\nSc P O\n2 2 8\ndirect\n0.125000 0.875000 0.250000 Sc\n0.875000 0.125000 0.750000 Sc\n0.375000 0.625000 0.750000 P\n0.625000 0.375000 0.250000 P\n0.793457 0.724164 0.430705 O\n0.362752 0.793458 0.569294 O\n0.724164 0.793458 0.930706 O\n0.793457 0.362752 0.069294 O\n0.637248 0.206542 0.430705 O\n0.206543 0.275836 0.569295 O\n0.206543 0.637249 0.930706 O\n0.275836 0.206542 0.069294 O\n",
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},
{
"id": "jvasp-44567",
"created_at": "2022-09-04T14:37:27.487695Z",
"updated_at": "2022-09-04T14:37:27.487721Z",
"structure_string": "Sc2 P4 O14\n1.0\n0.000000 5.138221 -0.168042\n8.488959 0.000000 0.000000\n0.000000 -2.334351 -6.747211\nSc P O\n2 4 14\ndirect\n0.206921 0.007921 0.725747 Sc\n0.793079 0.507921 0.274252 Sc\n0.758140 0.774067 0.897769 P\n0.388662 0.687045 0.515443 P\n0.611338 0.187045 0.484556 P\n0.241860 0.274067 0.102230 P\n0.431452 0.409710 0.088448 O\n0.412107 0.152268 0.267243 O\n0.555999 0.668458 0.372924 O\n0.835897 0.063641 0.520342 O\n0.723817 0.352792 0.484860 O\n0.276183 0.852792 0.515139 O\n0.587893 0.652268 0.732756 O\n0.444001 0.168458 0.627075 O\n0.852938 0.677537 0.083119 O\n0.568547 0.909710 0.911552 O\n0.147062 0.177537 0.916881 O\n-0.006063 0.836161 0.830155 O\n0.164103 0.563641 0.479658 O\n0.006063 0.336161 0.169845 O\n",
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{
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"created_at": "2022-09-04T14:37:01.301860Z",
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"structure_string": "Sb2 P2 O10\n1.0\n5.096677 -0.013373 -1.493411\n-1.374557 4.907839 -1.493411\n0.002852 0.003750 7.104310\nSb P O\n2 2 10\ndirect\n-0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.332933 0.667067 0.250000 P\n0.667067 0.332933 0.750000 P\n0.260580 0.375475 0.093354 O\n0.624525 0.739420 0.406646 O\n0.739420 0.624526 0.906646 O\n0.375475 0.260580 0.593354 O\n0.095877 0.904123 0.750000 O\n0.904123 0.095878 0.250000 O\n0.128514 0.681433 0.368895 O\n0.318567 0.871486 0.131105 O\n0.871486 0.318568 0.631105 O\n0.681433 0.128515 0.868895 O\n",
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{
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"created_at": "2022-09-04T14:37:00.320107Z",
"updated_at": "2022-09-04T14:37:00.320128Z",
"structure_string": "Sb4 P4 O20\n1.0\n6.763458 -0.017987 -1.487377\n-3.595593 5.728559 -1.487377\n0.085467 0.154069 9.042150\nSb P O\n4 4 20\ndirect\n0.869700 0.619628 0.250030 Sb\n0.369599 0.619668 0.749970 Sb\n0.869668 0.119597 0.249969 Sb\n0.869629 0.619699 0.750030 Sb\n0.031347 0.031354 0.573411 P\n0.707935 0.207942 0.926588 P\n0.457943 0.457935 0.426588 P\n0.281355 0.781346 0.073411 P\n0.489929 0.969540 0.818613 O\n0.921315 0.900926 0.681386 O\n0.134132 0.846583 0.962822 O\n0.642753 0.355134 0.037251 O\n0.883760 0.171306 0.037178 O\n0.855502 0.067882 0.462748 O\n0.249307 0.269813 0.681344 O\n0.096584 0.884131 0.462822 O\n0.150927 0.671314 0.181386 O\n0.421308 0.633760 0.537178 O\n0.820078 0.819985 0.150761 O\n0.069986 0.570077 0.650762 O\n0.519813 0.999306 0.181344 O\n0.219540 0.239928 0.318614 O\n0.817963 0.338467 0.818655 O\n0.317883 0.605501 0.962748 O\n0.669225 0.669315 0.849238 O\n0.588468 0.567962 0.318655 O\n0.919316 0.419224 0.349238 O\n0.605135 0.392753 0.537251 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 4.3809143627763545,
"density_atomic": 0.07935237229826753,
"volume": 352.8564955154002,
"volume_molar": 7.5891124431216035,
"formula_full": "Sb4 P4 O20",
"formula_reduced": "SbPO5",
"formula_anonymous": "ABC5",
"energy_above_hull": 2.4561870142857143,
"spacegroup": 70
}
]
}