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{
"id": "jvasp-89884",
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{
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"structure_string": "Ba2 Tl1 Sn2 O7\n1.0\n3.866397 0.000000 -0.000000\n0.000000 3.866397 -0.000000\n-0.000000 -0.000000 13.921326\nBa Tl Sn O\n2 1 2 7\ndirect\n0.000000 0.000000 0.301793 Ba\n0.000000 0.000000 0.698215 Ba\n0.500000 0.500000 0.500005 Tl\n0.500000 0.500000 0.102393 Sn\n0.500000 0.500000 0.897609 Sn\n0.000000 0.000000 0.500005 O\n0.000000 0.500000 0.155901 O\n0.500000 0.000000 0.155901 O\n0.000000 0.500000 0.844103 O\n0.500000 0.000000 0.844103 O\n0.500000 0.500000 0.352795 O\n0.500000 0.500000 0.647218 O\n",
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{
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"structure_string": "Nd4 Be4 Si2 O14\n1.0\n7.511577 0.000000 0.000000\n0.000000 7.511577 -0.000000\n0.000000 -0.000000 4.895634\nNd Be Si O\n4 4 2 14\ndirect\n0.839615 0.660386 0.494269 Nd\n0.339615 0.839615 0.505730 Nd\n0.660386 0.160385 0.505730 Nd\n0.160385 0.339615 0.494269 Nd\n0.135467 0.635467 0.962966 Be\n0.635467 0.864534 0.037033 Be\n0.864534 0.364533 0.962966 Be\n0.364533 0.135467 0.037033 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.423059 0.335546 0.191124 O\n0.576942 0.664455 0.191124 O\n0.923059 0.164455 0.808875 O\n0.835546 0.923059 0.191124 O\n0.164455 0.076942 0.191124 O\n0.076942 0.835546 0.808875 O\n0.359057 0.140943 0.712405 O\n0.500000 0.000000 0.169797 O\n0.640944 0.859057 0.712405 O\n0.140943 0.640944 0.287594 O\n0.335546 0.576942 0.808875 O\n0.859057 0.359057 0.287594 O\n0.000000 0.500000 0.830202 O\n0.664455 0.423059 0.808875 O\n",
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"created_at": "2022-09-04T14:38:32.923006Z",
"updated_at": "2022-09-04T14:38:32.923035Z",
"structure_string": "Y4 Be4 Si2 O14\n1.0\n7.327694 0.000000 0.000000\n0.000000 7.327694 -0.000000\n0.000000 -0.000000 4.781003\nY Be Si O\n4 4 2 14\ndirect\n0.158983 0.341017 0.506685 Y\n0.658983 0.158983 0.493315 Y\n0.341017 0.841016 0.493315 Y\n0.841016 0.658983 0.506685 Y\n0.137283 0.637283 0.041640 Be\n0.637283 0.862716 0.958359 Be\n0.362716 0.137283 0.958359 Be\n0.862716 0.362716 0.041640 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.358377 0.141623 0.291424 O\n0.858377 0.358377 0.708576 O\n0.141623 0.641623 0.708576 O\n0.641623 0.858377 0.291424 O\n0.337148 0.581568 0.200804 O\n0.662852 0.418432 0.200804 O\n0.837148 0.918431 0.799195 O\n0.418432 0.337148 0.799195 O\n0.081568 0.837148 0.200804 O\n0.162852 0.081568 0.799195 O\n0.500000 0.000000 0.817833 O\n0.918431 0.162852 0.200804 O\n0.581568 0.662852 0.799195 O\n0.000000 0.500000 0.182166 O\n",
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"created_at": "2022-09-04T14:36:21.734122Z",
"updated_at": "2022-09-04T14:36:21.734144Z",
"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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"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",
"nsites": 48,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.049574905333486,
"density_atomic": 0.08083534846158083,
"volume": 593.7996299083599,
"volume_molar": 7.449885321966769,
"formula_full": "Ca8 Mg4 Si8 O28",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.9111351325,
"spacegroup": 14
},
{
"id": "jvasp-99128",
"created_at": "2022-09-04T14:36:14.665174Z",
"updated_at": "2022-09-04T14:36:14.665198Z",
"structure_string": "Ba4 Zn2 Si4 O14\n1.0\n6.703542 0.004534 -1.544422\n-2.014428 6.393713 -1.544422\n0.004138 0.005645 8.523321\nBa Zn Si O\n4 2 4 14\ndirect\n0.816663 0.731349 0.026330 Ba\n0.731349 0.816663 0.526330 Ba\n0.268650 0.183336 0.473670 Ba\n0.183336 0.268651 0.973670 Ba\n0.741000 0.258999 0.250000 Zn\n0.258999 0.741000 0.750000 Zn\n0.167862 0.604023 0.362611 Si\n0.395976 0.832137 0.137390 Si\n0.832137 0.395976 0.637390 Si\n0.604024 0.167863 0.862611 Si\n0.759210 0.023236 0.867049 O\n0.618452 0.325315 0.044487 O\n0.976764 0.240790 0.632951 O\n0.674685 0.381547 0.455514 O\n0.041849 0.355314 0.263912 O\n0.665273 0.334727 0.750000 O\n0.355315 0.041850 0.763912 O\n0.334727 0.665272 0.250000 O\n0.240790 0.976764 0.132951 O\n0.023236 0.759209 0.367049 O\n0.958150 0.644685 0.736088 O\n0.381548 0.674685 0.955514 O\n0.644685 0.958150 0.236088 O\n0.325315 0.618452 0.544487 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Si",
"O"
],
"chemical_system": "Ba-O-Si-Zn",
"density": 4.617868031454965,
"density_atomic": 0.06566191429027483,
"volume": 365.50868580989015,
"volume_molar": 9.171436478957387,
"formula_full": "Ba4 Zn2 Si4 O14",
"formula_reduced": "Ba2ZnSi2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.8990220033333336,
"spacegroup": 15
}
]
}