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{
"id": "jvasp-10576",
"created_at": "2022-09-04T14:37:16.371529Z",
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"structure_string": "Ba1 Al2 B2 O7\n1.0\n4.843418 0.003038 7.268412\n2.202124 4.313858 7.268412\n0.004960 0.003038 8.734328\nBa Al B O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Ba\n0.568622 0.568623 0.568622 Al\n0.431378 0.431379 0.431378 Al\n0.736651 0.736653 0.736651 B\n0.263348 0.263349 0.263348 B\n0.481869 0.960507 0.356314 O\n0.356314 0.481871 0.960507 O\n0.960506 0.356315 0.481870 O\n0.500000 0.500001 0.500000 O\n0.039493 0.518130 0.643686 O\n0.643686 0.039494 0.518129 O\n0.518129 0.643686 0.039493 O\n",
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{
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"structure_string": "Ba2 Be4 Si4 O14\n1.0\n4.704848 0.000000 0.000000\n0.000000 4.954302 0.000000\n0.000000 0.000000 11.728969\nBa Be Si O\n2 4 4 14\ndirect\n0.007442 0.202058 0.000000 Ba\n0.507442 0.797942 0.500000 Ba\n0.518036 0.168594 0.250752 Be\n0.018036 0.831406 0.249248 Be\n0.518036 0.168594 0.749248 Be\n0.018036 0.831406 0.750752 Be\n0.031011 0.325808 0.371405 Si\n0.531011 0.674192 0.128595 Si\n0.531011 0.674192 0.871405 Si\n0.031011 0.325808 0.628595 Si\n0.868898 0.134326 0.724074 O\n0.368898 0.865674 0.775927 O\n0.961683 0.646575 0.361330 O\n0.461683 0.353424 0.138670 O\n0.461683 0.353424 0.861330 O\n0.961683 0.646575 0.638670 O\n0.919563 0.222694 0.500000 O\n0.372073 0.271664 0.366912 O\n0.872073 0.728336 0.866912 O\n0.372073 0.271664 0.633088 O\n0.868898 0.134326 0.275927 O\n0.419562 0.777306 0.000000 O\n0.872073 0.728336 0.133088 O\n0.368898 0.865674 0.224074 O\n",
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{
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"created_at": "2022-09-04T14:37:33.392258Z",
"updated_at": "2022-09-04T14:37:33.392284Z",
"structure_string": "Na4 Co2 P4 O14\n1.0\n7.811432 -0.000000 -0.000000\n0.000000 7.811432 0.000000\n0.000000 0.000000 5.046841\nNa Co P O\n4 2 4 14\ndirect\n0.832588 0.667412 0.494011 Na\n0.667412 0.167412 0.505989 Na\n0.167412 0.332588 0.494011 Na\n0.332588 0.832588 0.505989 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.639041 0.860959 0.072703 P\n0.860959 0.360959 0.927297 P\n0.360959 0.139041 0.072703 P\n0.139041 0.639041 0.927297 P\n0.919982 0.194545 0.788917 O\n0.580018 0.694545 0.211082 O\n0.805455 0.919982 0.211082 O\n0.694545 0.419982 0.788917 O\n0.194545 0.080018 0.211082 O\n0.305455 0.580018 0.788917 O\n0.500000 0.000000 0.184916 O\n0.359888 0.140112 0.774831 O\n0.859888 0.359888 0.225169 O\n0.640112 0.859888 0.774831 O\n0.419982 0.305455 0.211082 O\n0.000000 0.500000 0.815084 O\n0.140112 0.640112 0.225169 O\n0.080018 0.805455 0.788917 O\n",
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{
"id": "jvasp-45278",
"created_at": "2022-09-04T14:37:27.113623Z",
"updated_at": "2022-09-04T14:37:27.113633Z",
"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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{
"id": "jvasp-99360",
"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",
"nsites": 12,
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"elements": [
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{
"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",
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{
"id": "jvasp-97873",
"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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{
"id": "jvasp-21400",
"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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{
"id": "jvasp-112836",
"created_at": "2022-09-04T14:38:44.756187Z",
"updated_at": "2022-09-04T14:38:44.756215Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n5.118528 0.067311 0.421136\n2.951892 4.182128 0.421136\n-0.193042 -0.101645 11.729444\nLi Co P O\n4 2 4 14\ndirect\n0.608670 0.089306 0.693390 Li\n0.910694 0.391330 0.806611 Li\n0.089307 0.608669 0.193390 Li\n0.391331 0.910693 0.306611 Li\n0.000000 0.500000 0.500000 Co\n0.500000 -0.000000 0.000000 Co\n0.661275 0.229773 0.369327 P\n0.770227 0.338725 0.130673 P\n0.229774 0.661274 0.869327 P\n0.338726 0.770226 0.630673 P\n0.938711 0.821126 0.948641 O\n0.485058 0.342421 0.099095 O\n0.096103 0.903897 0.750000 O\n0.178874 0.061289 0.551359 O\n0.672458 0.669573 0.665722 O\n0.327543 0.330426 0.334278 O\n0.669574 0.672457 0.165722 O\n0.903898 0.096102 0.250000 O\n0.514943 0.657578 0.900905 O\n0.061290 0.178873 0.051359 O\n0.330427 0.327542 0.834278 O\n0.342422 0.485057 0.599095 O\n0.821127 0.938710 0.448641 O\n0.657579 0.514942 0.400906 O\n",
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{
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"created_at": "2022-09-04T14:38:33.944667Z",
"updated_at": "2022-09-04T14:38:33.944692Z",
"structure_string": "Li2 Mn4 Si4 O14\n1.0\n4.935080 -0.075019 0.148098\n2.144448 4.445450 -0.148244\n0.150053 -0.242647 12.965278\nLi Mn Si O\n2 4 4 14\ndirect\n0.334408 0.286390 0.910648 Li\n0.713610 0.665591 0.410648 Li\n0.024620 0.964369 0.253144 Mn\n0.035629 -0.024620 0.753144 Mn\n0.070261 0.938626 0.009475 Mn\n0.061375 0.929740 0.509475 Mn\n0.691314 0.629423 0.866478 Si\n0.370577 0.308685 0.366477 Si\n0.704933 0.589243 0.635703 Si\n0.410756 0.295067 0.135703 Si\n0.777125 0.134581 0.126790 O\n0.865420 0.222874 0.626789 O\n0.319598 0.084777 0.444346 O\n0.915222 0.680401 0.944346 O\n0.279330 0.170068 0.043442 O\n0.829932 0.720668 0.543442 O\n0.343208 0.720505 0.640137 O\n0.312541 0.190896 0.248596 O\n0.332957 0.868832 0.875964 O\n0.131168 0.667043 0.375964 O\n0.721251 0.287073 0.863299 O\n0.279494 0.656792 0.140137 O\n0.809103 0.687457 0.748597 O\n0.712927 0.278748 0.363298 O\n",
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{
"id": "jvasp-9268",
"created_at": "2022-09-04T14:38:31.012023Z",
"updated_at": "2022-09-04T14:38:31.012051Z",
"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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"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.539128536666667,
"spacegroup": 123
},
{
"id": "jvasp-21454",
"created_at": "2022-09-04T14:38:31.098883Z",
"updated_at": "2022-09-04T14:38:31.098902Z",
"structure_string": "Ho4 Be4 Si2 O14\n1.0\n7.300362 0.000000 0.000000\n0.000000 7.300362 -0.000000\n-0.000000 0.000000 4.764843\nHo Be Si O\n4 4 2 14\ndirect\n0.841489 0.658511 0.492466 Ho\n0.341489 0.841489 0.507533 Ho\n0.658511 0.158511 0.507533 Ho\n0.158511 0.341489 0.492466 Ho\n0.137517 0.637517 0.957813 Be\n0.637517 0.862483 0.042186 Be\n0.862483 0.362483 0.957813 Be\n0.362483 0.137517 0.042186 Be\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.418037 0.337357 0.202488 O\n0.581963 0.662642 0.202488 O\n0.918036 0.162643 0.797511 O\n0.837357 0.918036 0.202488 O\n0.162643 0.081963 0.202488 O\n0.081963 0.837357 0.797511 O\n0.358303 0.141697 0.708147 O\n0.500000 0.000000 0.183112 O\n0.641697 0.858302 0.708147 O\n0.141697 0.641697 0.291852 O\n0.337357 0.581963 0.797511 O\n0.858302 0.358303 0.291852 O\n0.000000 0.500000 0.816887 O\n0.662642 0.418037 0.797511 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ho",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Ho-O-Si",
"density": 6.381628805905461,
"density_atomic": 0.09450914945269916,
"volume": 253.94366724262767,
"volume_molar": 6.3720187885237705,
"formula_full": "Ho4 Be4 Si2 O14",
"formula_reduced": "Ho2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.406678036111111,
"spacegroup": 113
}
]
}