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{
"id": "jvasp-40904",
"created_at": "2022-09-04T14:38:34.395538Z",
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"structure_string": "Li4 Sn2 P4 O14\n1.0\n-1.481617 0.000000 9.071479\n6.443886 -2.579031 4.445990\n0.000000 5.158062 0.000000\nLi Sn P O\n4 2 4 14\ndirect\n0.559696 0.104538 0.945305 Li\n0.059696 0.104538 0.659232 Li\n0.940304 0.895463 0.340768 Li\n0.440304 0.895463 0.054695 Li\n0.500000 0.500000 0.000000 Sn\n-0.000000 0.500000 0.000000 Sn\n0.818164 0.280070 0.275224 P\n0.318164 0.280070 0.504847 P\n0.681837 0.719930 0.495152 P\n0.181836 0.719930 0.724776 P\n0.056074 0.740571 0.944398 O\n0.326617 0.742760 0.852911 O\n0.556074 0.740571 0.296175 O\n0.826617 0.742760 0.389849 O\n0.250000 0.500000 0.504470 O\n0.750000 0.500000 0.495530 O\n0.383681 0.159162 0.206807 O\n0.443926 0.259429 0.703825 O\n0.673383 0.257241 0.147089 O\n0.943926 0.259429 0.055602 O\n0.616319 0.840838 0.793193 O\n0.883681 0.159162 0.452354 O\n0.173383 0.257241 0.610151 O\n0.116319 0.840839 0.547646 O\n",
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{
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{
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"created_at": "2022-09-04T14:36:11.249839Z",
"updated_at": "2022-09-04T14:36:11.249860Z",
"structure_string": "Li2 La1 Ta2 O7\n1.0\n3.915666 -0.000000 -0.788625\n-0.158831 3.912443 -0.788625\n-0.113092 -0.117776 9.553791\nLi La Ta O\n2 1 2 7\ndirect\n0.750001 0.249999 0.500000 Li\n0.250001 0.749999 0.500000 Li\n0.000000 0.000000 0.000000 La\n0.614994 0.614992 0.229986 Ta\n0.385008 0.385006 0.770015 Ta\n0.718916 0.718914 0.437830 O\n0.500001 0.500000 0.000001 O\n0.098284 0.598283 0.196568 O\n0.598285 0.098284 0.196568 O\n0.401717 0.901715 0.803433 O\n0.901717 0.401715 0.803433 O\n0.281086 0.281085 0.562171 O\n",
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{
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"created_at": "2022-09-04T14:36:15.010579Z",
"updated_at": "2022-09-04T14:36:15.010614Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.734508 0.000000 0.000000\n0.000000 8.243789 -3.863289\n0.000000 -0.049310 9.335910\nCa Mg Si O\n8 4 8 28\ndirect\n0.441402 0.715584 0.800044 Ca\n0.283248 0.454426 0.025557 Ca\n0.216752 0.954426 0.525557 Ca\n0.941402 0.784416 0.699956 Ca\n0.558598 0.284416 0.199956 Ca\n0.058598 0.215584 0.300044 Ca\n0.783249 0.045574 0.474443 Ca\n0.716752 0.545574 0.974442 Ca\n0.102959 0.824730 0.110799 Mg\n0.397041 0.324729 0.610799 Mg\n0.897041 0.175271 0.889201 Mg\n0.602959 0.675271 0.389201 Mg\n0.456728 0.875464 0.211975 Si\n0.769643 0.968263 0.081380 Si\n0.956728 0.624536 0.288025 Si\n0.230358 0.031737 0.918620 Si\n0.269643 0.531738 0.418620 Si\n0.043272 0.375464 0.711975 Si\n0.730358 0.468263 0.581380 Si\n0.543272 0.124536 0.788025 Si\n0.060560 0.632800 0.140035 O\n0.728122 0.296564 0.423796 O\n0.053200 0.198677 0.555734 O\n0.228122 0.203436 0.076204 O\n0.732466 0.042571 0.724583 O\n0.068111 0.497024 0.342017 O\n0.318040 0.363378 0.432438 O\n0.767534 0.542571 0.224583 O\n0.560560 0.867200 0.359965 O\n0.181960 0.863379 0.932438 O\n0.818040 0.136622 0.067562 O\n0.771879 0.796564 0.923796 O\n0.232466 0.457429 0.775417 O\n0.568111 0.002976 0.157983 O\n0.446800 0.698677 0.055734 O\n0.402896 0.535642 0.283270 O\n0.681960 0.636622 0.567562 O\n0.553200 0.301323 0.944266 O\n0.902896 0.964358 0.216730 O\n0.939441 0.367200 0.859965 O\n0.946800 0.801323 0.444266 O\n0.431889 -0.002976 0.842017 O\n0.271879 0.703436 0.576204 O\n0.931889 0.502976 0.657983 O\n0.439441 0.132800 0.640035 O\n0.267534 0.957429 0.275417 O\n0.097104 0.035642 0.783270 O\n0.597104 0.464358 0.716730 O\n",
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{
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"structure_string": "K4 S4 N2 O14\n1.0\n6.663855 -0.529896 2.723624\n1.058785 6.910754 0.982058\n-0.087427 -0.004711 7.496012\nK S N O\n4 4 2 14\ndirect\n0.147243 0.298484 0.341379 K\n0.282686 0.802951 0.924051 K\n0.852758 0.701515 0.658620 K\n0.717315 0.197048 0.075948 K\n0.255892 0.354646 0.830670 S\n0.308894 0.818527 0.373788 S\n0.691108 0.181472 0.626212 S\n0.744109 0.645353 0.169329 S\n0.472871 0.335549 0.607254 N\n0.527131 0.664450 0.392745 N\n0.555207 0.643848 0.551203 O\n0.350978 0.391886 0.961848 O\n0.138922 0.516888 0.775009 O\n0.189537 0.691260 0.330714 O\n0.839518 0.824629 0.122956 O\n0.217714 0.892773 0.560266 O\n0.782288 0.107226 0.439734 O\n0.861080 0.483111 0.224990 O\n0.649023 0.608113 0.038151 O\n0.395631 0.962796 0.214764 O\n0.604370 0.037204 0.785235 O\n0.160483 0.175370 0.877043 O\n0.444794 0.356151 0.448796 O\n0.810464 0.308739 0.669285 O\n",
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"structure_string": "Ba4 Cu2 Ge4 O14\n1.0\n5.468101 0.000000 0.000000\n0.000000 8.583966 0.000000\n0.000000 0.000000 8.583966\nBa Cu Ge O\n4 2 4 14\ndirect\n0.993592 0.334028 0.165973 Ba\n0.006407 0.834028 0.334028 Ba\n0.993592 0.665973 0.834028 Ba\n0.006407 0.165973 0.665973 Ba\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.476427 0.361016 0.861016 Ge\n0.476427 0.638985 0.138985 Ge\n0.523573 0.138985 0.361016 Ge\n0.523573 0.861016 0.638985 Ge\n0.795770 0.366624 0.866624 O\n0.204230 0.133377 0.366624 O\n0.669549 0.684792 0.581107 O\n0.795770 0.633377 0.133377 O\n0.204230 0.866624 0.633377 O\n0.669549 0.081107 0.184792 O\n0.330451 0.184792 0.918893 O\n0.330451 0.815209 0.081107 O\n0.669549 0.918893 0.815209 O\n0.330451 0.581107 0.315208 O\n0.330451 0.418893 0.684792 O\n0.669549 0.315208 0.418893 O\n0.654282 0.000000 0.500000 O\n0.345718 0.500000 0.000000 O\n",
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"structure_string": "Ba4 Cu2 Si4 O14\n1.0\n8.398701 0.000000 0.000000\n0.000000 8.398701 -0.000000\n0.000000 -0.000000 5.318893\nBa Cu Si O\n4 2 4 14\ndirect\n0.666793 0.166793 0.507283 Ba\n0.833207 0.666793 0.492716 Ba\n0.166793 0.333207 0.492716 Ba\n0.333207 0.833207 0.507283 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.865684 0.365684 0.975755 Si\n0.634316 0.865684 0.024245 Si\n0.365684 0.134316 0.024245 Si\n0.134316 0.634316 0.975755 Si\n0.500000 0.000000 0.129971 O\n0.000000 0.500000 0.870029 O\n0.633812 0.866188 0.720313 O\n0.866188 0.366188 0.279686 O\n0.078664 0.802604 0.842759 O\n0.197396 0.078664 0.157241 O\n0.302604 0.578664 0.842759 O\n0.921335 0.197396 0.842759 O\n0.578664 0.697395 0.157241 O\n0.421335 0.302604 0.157241 O\n0.133812 0.633812 0.279686 O\n0.697395 0.421335 0.842759 O\n0.802604 0.921335 0.157241 O\n0.366188 0.133812 0.720313 O\n",
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"structure_string": "Li2 Ca1 Ta2 O7\n1.0\n3.867748 0.017699 -0.801648\n-0.184129 3.863404 -0.801648\n-0.040107 -0.042258 9.536130\nLi Ca Ta O\n2 1 2 7\ndirect\n0.250008 0.749991 0.500000 Li\n0.749992 0.250008 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.613278 0.613277 0.226553 Ta\n0.386722 0.386721 0.773447 Ta\n0.100863 0.600857 0.201728 O\n0.282378 0.282378 0.564755 O\n0.399142 0.899136 0.798272 O\n0.899137 0.399142 0.798272 O\n0.717622 0.717621 0.435244 O\n0.600857 0.100863 0.201727 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "jvasp-49194",
"created_at": "2022-09-04T14:37:16.299685Z",
"updated_at": "2022-09-04T14:37:16.299715Z",
"structure_string": "Er4 Be4 Ge2 O14\n1.0\n7.385603 0.000000 0.000000\n0.000000 7.385603 -0.000000\n0.000000 0.000000 4.784556\nEr Be Ge O\n4 4 2 14\ndirect\n0.657686 0.842313 0.505683 Er\n0.157687 0.657686 0.494317 Er\n0.842313 0.342313 0.494317 Er\n0.342313 0.157687 0.505683 Er\n0.364134 0.864133 0.050231 Be\n0.864133 0.635866 0.949770 Be\n0.635866 0.135866 0.050231 Be\n0.135866 0.364134 0.949770 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.857515 0.642484 0.282139 O\n0.357516 0.857515 0.717862 O\n0.642484 0.142484 0.717862 O\n0.142484 0.357516 0.282139 O\n0.500000 0.000000 0.189859 O\n0.000000 0.500000 0.810142 O\n0.171370 0.917703 0.222057 O\n0.328630 0.417703 0.777944 O\n0.417703 0.671370 0.222057 O\n0.582296 0.328630 0.222057 O\n0.082297 0.171370 0.777944 O\n0.917703 0.828630 0.777944 O\n0.671370 0.582296 0.777944 O\n0.828630 0.082297 0.222057 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Er",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Er-Ge-O",
"density": 6.835713987527168,
"density_atomic": 0.0919597286732946,
"volume": 260.98380613175595,
"volume_molar": 6.548671735858273,
"formula_full": "Er4 Be4 Ge2 O14",
"formula_reduced": "Er2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.1883268875,
"spacegroup": 113
}
]
}