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{
"id": "jvasp-88238",
"created_at": "2022-09-04T14:36:07.818518Z",
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"structure_string": "Te8 H8 O24\n1.0\n11.926718 0.000000 -0.185151\n0.000000 8.171889 0.000000\n-0.074585 0.000000 4.791380\nTe H O\n8 8 24\ndirect\n0.615811 0.443900 0.982211 Te\n0.389938 0.525899 0.485945 Te\n0.889938 0.974101 0.485945 Te\n0.115811 0.056100 0.982211 Te\n0.921766 0.360445 0.884619 Te\n0.073916 0.667565 0.334337 Te\n0.573916 0.832435 0.334337 Te\n0.421766 0.139555 0.884619 Te\n0.210721 0.140594 0.442607 H\n0.780630 0.891107 0.889058 H\n0.710722 0.359406 0.442607 H\n0.280630 0.608893 0.889058 H\n0.860852 0.542823 0.507365 H\n0.736054 0.114844 0.209176 H\n0.236054 0.385157 0.209176 H\n0.360852 0.957177 0.507365 H\n0.482222 0.396118 0.221435 O\n0.293902 0.662715 0.705962 O\n0.707435 0.313347 0.245096 O\n0.065967 0.256128 0.789042 O\n0.926519 0.777751 0.279778 O\n0.426519 0.722249 0.279778 O\n0.565967 0.243872 0.789042 O\n0.982222 0.103883 0.221435 O\n0.022899 0.918900 0.723359 O\n0.522899 0.581100 0.723359 O\n0.845528 0.166914 0.678851 O\n0.237747 0.042902 0.744236 O\n0.657407 0.644797 0.182487 O\n0.345528 0.333086 0.678851 O\n0.429184 0.026658 0.517642 O\n0.540747 0.939588 0.994538 O\n0.040747 0.560412 0.994538 O\n0.929184 0.473342 0.517642 O\n0.793902 0.837285 0.705962 O\n0.761281 0.996236 0.216429 O\n0.261281 0.503764 0.216429 O\n0.737747 0.457098 0.744237 O\n0.157407 0.855203 0.182487 O\n0.207435 0.186654 0.245096 O\n",
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{
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"structure_string": "Ta4 Cr2 N2 O10\n1.0\n0.000000 4.742992 0.001673\n4.751214 0.000000 0.000000\n0.000000 -4.710039 -9.037829\nTa Cr N O\n4 2 2 10\ndirect\n0.316801 0.243594 0.331203 Ta\n0.681714 0.241780 0.675958 Ta\n0.681714 0.758219 0.175958 Ta\n0.316801 0.756405 0.831203 Ta\n-0.001391 0.249963 0.994790 Cr\n-0.001391 0.750036 0.494789 Cr\n0.039366 0.945002 0.339977 N\n0.039366 0.054997 0.839977 N\n0.363509 0.943322 0.662920 O\n0.699617 0.944986 0.999385 O\n0.298347 0.549445 0.997634 O\n0.966273 0.551559 0.663769 O\n0.298347 0.450554 0.497634 O\n0.966273 0.448440 0.163769 O\n0.635761 0.445712 0.834366 O\n0.363509 0.056677 0.162920 O\n0.635761 0.554287 0.334366 O\n0.699617 0.055013 0.499385 O\n",
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{
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"updated_at": "2022-09-04T14:36:10.233249Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 5.262601 0.187635\n5.955804 0.000000 0.000000\n0.000000 -5.010359 -9.465336\nLi Mn P O\n2 4 4 16\ndirect\n0.069119 0.370417 0.445374 Li\n0.069119 0.629583 0.945375 Li\n0.440238 0.879751 0.667230 Mn\n0.532443 0.356896 0.856060 Mn\n0.440237 0.120249 0.167230 Mn\n0.532443 0.643104 0.356060 Mn\n0.899510 0.603699 0.632283 P\n0.100015 0.110553 0.863550 P\n0.100014 0.889446 0.363550 P\n0.899510 0.396301 0.132283 P\n0.764189 0.879518 0.268825 O\n0.798144 0.818031 0.535664 O\n0.772782 0.420415 0.510230 O\n0.213554 0.919801 0.974391 O\n0.223539 0.331815 0.951148 O\n0.774614 0.388326 0.234818 O\n0.242393 0.589838 0.720011 O\n0.223539 0.668185 0.451148 O\n0.798144 0.181968 0.035664 O\n0.772782 0.579585 0.010230 O\n0.213554 0.080198 0.474391 O\n0.764189 0.120482 0.768825 O\n0.242393 0.410161 0.220010 O\n0.253023 0.894887 0.267794 O\n0.253024 0.105112 0.767794 O\n0.774614 0.611674 0.734818 O\n",
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"structure_string": "Zn2 H12 C4 N8 O8\n1.0\n6.193585 0.000000 -2.295582\n0.000000 5.037858 0.000000\n0.247348 0.000000 9.027577\nZn H C N O\n2 12 4 8 8\ndirect\n0.012890 0.779398 0.746237 Zn\n0.012890 0.220602 0.246237 Zn\n0.511509 0.937530 0.089633 H\n0.511509 0.062470 0.589633 H\n0.386012 0.004713 0.794347 H\n0.386012 0.995287 0.294347 H\n0.249122 0.174481 0.892610 H\n0.249122 0.825519 0.392610 H\n0.617534 0.579830 0.348241 H\n0.617534 0.420170 0.848241 H\n0.880065 0.353035 0.565044 H\n0.880065 0.646965 0.065044 H\n0.685460 0.482251 0.627717 H\n0.685460 0.517750 0.127717 H\n0.826075 0.103119 0.924853 C\n0.826075 0.896881 0.424853 C\n0.313351 0.606433 0.029513 C\n0.313351 0.393568 0.529514 C\n0.809310 0.526057 0.585647 N\n0.399846 0.841960 -0.000356 N\n0.399846 0.158041 0.499645 N\n0.290215 -0.012223 0.863430 N\n0.290215 0.012223 0.363429 N\n0.723315 0.670893 0.444451 N\n0.723315 0.329107 0.944451 N\n0.809310 0.473943 0.085647 N\n0.972725 0.003775 0.041010 O\n0.972725 0.996225 0.541010 O\n0.407343 0.511164 0.657736 O\n0.764718 0.004806 0.287974 O\n0.149106 0.488329 0.421918 O\n0.149106 0.511671 0.921918 O\n0.407343 0.488836 0.157735 O\n0.764718 -0.004806 0.787974 O\n",
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{
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"created_at": "2022-09-04T14:36:16.155515Z",
"updated_at": "2022-09-04T14:36:16.155549Z",
"structure_string": "Li4 B4 S8 O32\n1.0\n7.596727 0.000000 -0.354700\n0.000000 9.245400 0.000000\n-0.011403 0.000000 8.533832\nLi B S O\n4 4 8 32\ndirect\n0.237822 0.119106 0.534015 Li\n0.237822 0.880894 0.034015 Li\n0.720360 0.673448 0.869158 Li\n0.720360 0.326552 0.369158 Li\n0.217297 0.404235 0.019393 B\n0.217298 0.595765 0.519393 B\n0.733496 0.851086 0.397229 B\n0.733496 0.148914 0.897229 B\n0.087213 0.835614 0.371920 S\n0.643458 0.946717 0.101695 S\n0.643459 0.053283 0.601695 S\n0.087213 0.164386 0.871920 S\n0.119812 0.379987 0.320377 S\n0.573817 0.618283 0.516878 S\n0.573817 0.381717 0.016878 S\n0.119812 0.620013 0.820377 S\n0.391864 0.560213 0.462052 O\n0.590336 0.256032 0.896653 O\n0.590336 0.743968 0.396653 O\n0.211710 0.451301 0.182925 O\n0.211711 0.548699 0.682925 O\n0.086399 0.513750 0.423004 O\n0.683265 0.962757 0.279659 O\n0.683265 0.037243 0.779659 O\n0.759008 0.926212 0.548719 O\n0.759007 0.073788 0.048719 O\n0.177510 0.247516 0.011211 O\n0.177510 0.752484 0.511211 O\n0.391864 0.439787 0.962052 O\n0.086399 0.486250 0.923004 O\n0.166237 0.204077 0.728098 O\n0.949038 0.675870 0.771571 O\n0.087836 0.013921 0.914866 O\n0.087836 0.986079 0.414867 O\n0.709577 0.811008 0.045559 O\n0.709577 0.188992 0.545559 O\n0.460252 0.978515 0.066254 O\n0.460252 0.021485 0.566254 O\n0.897217 0.774962 0.363381 O\n0.949038 0.324130 0.271571 O\n0.242105 0.718160 0.898596 O\n0.242104 0.281840 0.398596 O\n0.699968 0.507016 0.487550 O\n0.699968 0.492984 0.987550 O\n0.571272 0.675258 0.674163 O\n0.571272 0.324742 0.174163 O\n0.166236 0.795923 0.228098 O\n0.897217 0.225038 0.863381 O\n",
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{
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"structure_string": "Si4 O8\n1.0\n4.300199 -0.012187 -0.186557\n0.012530 4.268905 0.005724\n0.372337 -0.010157 6.859759\nSi O\n4 8\ndirect\n0.795265 0.961284 0.063019 Si\n0.708199 0.624079 0.439812 Si\n0.295295 0.038721 0.563014 Si\n0.208139 0.375906 0.939787 Si\n0.103688 0.253778 0.719113 O\n0.554970 0.205002 -0.051613 O\n0.043500 0.726595 -0.059078 O\n0.544343 -0.223934 0.638743 O\n0.603726 0.746236 0.219143 O\n0.543560 0.273397 0.440933 O\n0.044302 0.223935 0.138726 O\n0.055020 -0.205007 0.448396 O\n",
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{
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"structure_string": "Ag4 S2\n1.0\n4.042139 0.664121 0.000000\n-0.771843 4.490703 0.000000\n-3.270296 -5.154824 6.520452\nAg S\n4 2\ndirect\n0.596479 0.311567 0.859865 Ag\n0.199517 0.579451 0.298673 Ag\n0.876750 0.591837 0.640135 Ag\n0.602171 -0.017895 0.201327 Ag\n0.940497 0.970476 0.515456 S\n0.909585 0.939565 0.984544 S\n",
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{
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"structure_string": "Na4 Zn2 Ge2 O8\n1.0\n0.000000 5.377056 0.001544\n5.633292 0.000000 0.000000\n0.000000 -5.363630 -7.192734\nNa Zn Ge O\n4 2 2 8\ndirect\n0.511222 0.821263 0.003321 Na\n0.258556 0.320524 0.748163 Na\n0.511222 0.178737 0.503320 Na\n0.258556 0.679476 0.248163 Na\n0.997170 0.185699 0.998098 Zn\n0.997170 0.814300 0.498098 Zn\n0.745563 0.683744 0.750630 Ge\n0.745563 0.316256 0.250630 Ge\n0.390903 0.295526 0.226300 O\n0.390903 0.704474 0.726300 O\n0.676855 0.795545 0.542981 O\n0.676855 0.204454 0.042982 O\n0.037964 0.844604 0.955375 O\n0.855770 0.622126 0.275131 O\n0.855770 0.377873 0.775131 O\n0.037964 0.155396 0.455375 O\n",
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{
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"updated_at": "2022-09-04T14:36:48.041971Z",
"structure_string": "Li2 H6 Se4 O12\n1.0\n0.000000 5.449878 -0.002577\n7.881202 0.000000 0.000000\n0.000000 -3.788114 -5.998148\nLi H Se O\n2 6 4 12\ndirect\n0.480417 0.243104 0.002280 Li\n0.480418 0.756896 0.502280 Li\n0.570510 0.144327 0.668541 H\n0.570510 0.855673 0.168541 H\n0.463106 0.393054 0.391173 H\n0.463106 0.606945 0.891173 H\n0.970794 0.230424 0.447467 H\n0.970795 0.769576 0.947467 H\n0.139116 0.099564 0.223968 Se\n0.139116 0.900435 0.723968 Se\n0.865130 0.395824 0.776353 Se\n0.865129 0.604175 0.276353 Se\n0.399001 0.023495 0.479583 O\n0.672381 0.224619 0.808050 O\n0.672381 0.775381 0.308050 O\n0.295708 0.277898 0.193635 O\n0.295709 0.722101 0.693635 O\n0.067206 0.292665 0.699046 O\n0.067205 0.707334 0.199046 O\n0.887839 0.202545 0.284519 O\n0.887839 0.797455 0.784519 O\n0.574562 0.482424 0.519579 O\n0.574562 0.517576 0.019579 O\n0.399002 0.976505 0.979583 O\n",
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{
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"structure_string": "Mo2 H8 O10\n1.0\n3.978350 -0.000226 -0.000054\n0.000299 6.607505 0.106331\n0.000148 1.714950 7.712228\nMo H O\n2 8 10\ndirect\n0.037602 -0.014436 0.247287 Mo\n0.962518 -0.014437 0.747287 Mo\n-0.239143 0.661577 0.175787 H\n0.358019 0.426784 0.553005 H\n0.836285 0.369733 0.625750 H\n0.239251 0.661579 0.675791 H\n0.642110 0.426786 0.053003 H\n0.163843 0.369737 0.125749 H\n0.368122 0.595471 0.943926 H\n0.632005 0.595469 0.443929 H\n0.040907 0.271852 0.649252 O\n-0.002051 -0.026238 0.969574 O\n0.002167 -0.026240 0.469576 O\n0.460031 0.528548 0.060863 O\n0.540102 0.528545 0.560868 O\n0.472129 -0.006125 0.221439 O\n0.527991 -0.006127 0.721438 O\n0.908359 0.699313 0.265881 O\n-0.040790 0.271858 0.149253 O\n0.091751 0.699317 0.765882 O\n",
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{
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"structure_string": "Li4 Cr2 Si2 O8\n1.0\n0.000000 4.830007 0.034648\n5.620423 0.000000 0.000000\n0.000000 -4.719458 -6.265924\nLi Cr Si O\n4 2 2 8\ndirect\n0.505928 0.815234 0.001693 Li\n0.250125 0.346590 0.744779 Li\n0.505927 0.184765 0.501693 Li\n0.250126 0.653409 0.244779 Li\n0.010391 0.152653 -0.011103 Cr\n0.010390 0.847347 0.488896 Cr\n0.739082 0.666155 0.746533 Si\n0.739082 0.333844 0.246533 Si\n0.064956 0.801813 0.966832 O\n0.847496 0.389441 0.743225 O\n0.399749 0.663396 0.749125 O\n0.619271 0.821851 0.528912 O\n0.064956 0.198187 0.466832 O\n0.847496 0.610559 0.243226 O\n0.399749 0.336603 0.249126 O\n0.619272 0.178148 0.028913 O\n",
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"density_atomic": 0.0945738274536111,
"volume": 169.17999864019538,
"volume_molar": 6.367661034924157,
"formula_full": "Li4 Cr2 Si2 O8",
"formula_reduced": "Li2CrSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.4717725,
"spacegroup": 7
},
{
"id": "jvasp-9790",
"created_at": "2022-09-04T14:36:49.402138Z",
"updated_at": "2022-09-04T14:36:49.402161Z",
"structure_string": "Na4 Mg2 Si2 O8\n1.0\n0.000000 5.293648 0.000975\n5.535386 0.000000 0.000000\n0.000000 -5.272587 -7.017876\nNa Mg Si O\n4 2 2 8\ndirect\n0.737581 0.329696 0.249670 Na\n0.485782 0.183288 0.494481 Na\n0.737581 0.670305 0.749671 Na\n0.485782 0.816712 0.994482 Na\n0.001101 0.184900 0.000206 Mg\n0.001101 0.815101 0.500206 Mg\n0.252751 0.313919 0.747666 Si\n0.252751 0.686082 0.247666 Si\n0.303965 0.789947 0.441191 O\n0.303965 0.210054 0.941191 O\n0.980007 0.843764 0.055852 O\n0.980007 0.156237 0.555852 O\n0.590452 0.288581 0.776676 O\n0.147840 0.602459 0.717808 O\n0.147840 0.397542 0.217807 O\n0.590452 0.711419 0.276676 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.6225876254185243,
"density_atomic": 0.07781645151081606,
"volume": 205.6120484725018,
"volume_molar": 7.738904361583431,
"formula_full": "Na4 Mg2 Si2 O8",
"formula_reduced": "Na2MgSiO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.19859620625,
"spacegroup": 7
}
]
}