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{
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{
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"structure_string": "Ba9 Ag6\n1.0\n8.372439 0.032191 2.714288\n1.983048 8.134268 2.714286\n0.040820 0.032194 8.801331\nBa Ag\n9 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.296421 0.296421 0.296421 Ba\n0.703579 0.703579 0.703579 Ba\n0.336921 0.838434 0.103721 Ba\n0.103720 0.336921 0.838434 Ba\n0.838434 0.103720 0.336921 Ba\n0.663079 0.161565 0.896280 Ba\n0.896280 0.663079 0.161566 Ba\n0.161566 0.896280 0.663079 Ba\n0.646681 0.459566 0.090042 Ag\n0.090042 0.646681 0.459566 Ag\n0.459566 0.090042 0.646681 Ag\n0.353319 0.540434 0.909958 Ag\n0.909958 0.353319 0.540435 Ag\n0.540435 0.909958 0.353320 Ag\n",
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"updated_at": "2022-09-04T14:38:06.974315Z",
"structure_string": "Ba8 Zr2 O12\n1.0\n5.237327 3.023772 4.340025\n-5.237327 3.023772 4.340025\n0.000000 -6.047543 4.340025\nBa Zr O\n8 2 12\ndirect\n0.111254 0.750000 0.388745 Ba\n0.249999 0.611254 0.888745 Ba\n0.611254 0.888745 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.388745 0.111254 0.749999 Ba\n0.750000 0.388745 0.111254 Ba\n0.888745 0.249999 0.611254 Ba\n0.499999 0.499999 0.499999 Zr\n0.000000 0.000000 0.000000 Zr\n0.558225 0.226452 0.426133 O\n0.926133 0.726452 0.058225 O\n0.773547 0.573866 0.441774 O\n0.573866 0.441774 0.773547 O\n0.426133 0.558225 0.226452 O\n0.058225 0.926133 0.726452 O\n0.073866 0.273547 0.941774 O\n0.441774 0.773547 0.573866 O\n0.273547 0.941774 0.073866 O\n0.726452 0.058225 0.926133 O\n0.226452 0.426133 0.558225 O\n0.941774 0.073866 0.273547 O\n",
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{
"id": "jvasp-98982",
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"updated_at": "2022-09-04T14:35:47.597231Z",
"structure_string": "Ba8 Zn4 O12\n1.0\n5.863206 -0.000000 0.361740\n2.931604 5.755350 0.180870\n-0.024339 0.000000 12.717259\nBa Zn O\n8 4 12\ndirect\n0.862681 0.791962 0.424994 Ba\n0.137319 0.208037 0.575006 Ba\n0.654642 0.208037 0.924994 Ba\n0.562351 0.410365 0.347471 Ba\n0.972716 0.589635 0.847471 Ba\n0.437649 0.589635 0.652530 Ba\n0.027284 0.410365 0.152530 Ba\n0.345358 0.791962 0.075006 Ba\n0.726191 0.004125 0.163621 Zn\n0.273809 0.995875 0.836379 Zn\n0.269685 0.004125 0.336379 Zn\n0.730315 0.995875 0.663621 Zn\n0.131881 0.197285 0.965342 O\n0.856408 0.657179 0.633149 O\n0.486413 0.657179 0.866851 O\n0.143592 0.342821 0.366851 O\n0.404546 0.190910 0.750000 O\n0.996289 0.007424 0.250000 O\n0.003711 0.992576 0.750000 O\n0.329164 0.802715 0.465342 O\n0.868119 0.802715 0.034658 O\n0.670836 0.197285 0.534658 O\n0.513587 0.342821 0.133149 O\n0.595454 0.809090 0.250000 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.347535Z",
"structure_string": "Ba8 Y2 Cu6 O18\n1.0\n8.134969 0.000000 0.000000\n0.000000 8.134969 0.000000\n0.000000 -0.000000 8.134969\nBa Y Cu O\n8 2 6 18\ndirect\n0.750000 0.250000 0.250000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.750000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.772947 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.500000 0.750000 0.000000 O\n0.500000 0.250000 0.000000 O\n0.772947 0.500000 0.500000 O\n0.227053 0.500000 0.500000 O\n0.500000 0.500000 0.227053 O\n0.000000 0.272947 0.000000 O\n0.500000 0.227053 0.500000 O\n0.727053 0.000000 0.000000 O\n0.272947 0.000000 0.000000 O\n0.000000 0.000000 0.727053 O\n0.000000 0.000000 0.272947 O\n0.000000 0.727053 0.000000 O\n0.250000 0.000000 0.500000 O\n0.500000 0.772947 0.500000 O\n0.750000 0.000000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:36:05.216749Z",
"structure_string": "Ba8 Ti4 Pt2 O20\n1.0\n5.816645 0.000000 -0.000000\n-2.908323 6.754937 -0.000000\n0.000000 -0.000000 13.187861\nBa Ti Pt O\n8 4 2 20\ndirect\n0.530601 0.061202 0.140670 Ba\n0.765637 0.531271 0.892407 Ba\n0.265636 0.531271 0.607593 Ba\n0.969401 0.938799 0.640670 Ba\n0.030601 0.061202 0.359330 Ba\n0.734365 0.468729 0.392407 Ba\n0.469400 0.938799 0.859330 Ba\n0.234365 0.468729 0.107593 Ba\n0.136802 0.273604 0.844520 Ti\n0.363199 0.726397 0.344520 Ti\n0.863199 0.726397 0.155480 Ti\n0.636802 0.273604 0.655480 Ti\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.229585 0.459170 0.347384 O\n0.384511 0.221039 0.537956 O\n0.884511 0.221039 0.962044 O\n0.770416 0.540831 0.652616 O\n0.836529 0.221039 0.537956 O\n0.336528 0.221039 0.962044 O\n0.627504 0.755006 0.250000 O\n0.535535 0.071070 0.347898 O\n0.615490 0.778962 0.462044 O\n0.163473 0.778962 0.462044 O\n0.964466 0.928930 0.847898 O\n0.729586 0.459170 0.152616 O\n0.372498 0.244995 0.750000 O\n0.872498 0.244995 0.750000 O\n0.663473 0.778962 0.037956 O\n0.035535 0.071070 0.152102 O\n0.270416 0.540831 0.847383 O\n0.464466 0.928930 0.652102 O\n0.127503 0.755006 0.250000 O\n0.115490 0.778962 0.037956 O\n",
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"structure_string": "Ba8 Ti4 O16\n1.0\n6.168471 0.000000 -0.368073\n0.000000 7.739158 0.000000\n-0.056444 0.000000 10.604509\nBa Ti O\n8 4 16\ndirect\n0.767342 0.843188 0.075389 Ba\n0.232659 0.156812 0.924611 Ba\n0.267342 0.656812 0.575389 Ba\n0.224020 0.499835 0.198017 Ba\n0.275980 0.999835 0.301984 Ba\n0.775980 0.500165 0.801984 Ba\n0.724020 0.000165 0.698017 Ba\n0.732658 0.343188 0.424611 Ba\n0.739761 0.279286 0.082567 Ti\n0.760239 0.779287 0.417434 Ti\n0.260239 0.720714 0.917434 Ti\n0.239762 0.220714 0.582566 Ti\n0.212932 0.490961 0.932691 O\n0.287069 0.990961 0.567309 O\n0.170259 0.318785 0.426484 O\n0.521279 0.237364 0.187641 O\n0.978721 0.737364 0.312360 O\n0.478722 0.762637 0.812360 O\n0.021279 0.262636 0.687641 O\n0.995537 0.173319 0.137450 O\n0.504464 0.673320 0.362551 O\n0.004464 0.826681 0.862551 O\n0.495537 0.326681 0.637450 O\n0.670259 0.181215 0.926484 O\n0.829741 0.681215 0.573517 O\n0.329741 0.818785 0.073517 O\n0.712932 0.009039 0.432691 O\n0.787068 0.509039 0.067309 O\n",
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"updated_at": "2022-09-04T14:35:43.268277Z",
"structure_string": "Ba8 Ti4 Ni4\n1.0\n7.939736 0.000000 -0.000000\n-0.000000 7.939736 -0.000000\n-0.000000 0.000000 7.939736\nBa Ti Ni\n8 4 4\ndirect\n0.750000 0.250000 0.250000 Ba\n0.750000 0.250000 0.750000 Ba\n0.750000 0.750000 0.750000 Ba\n0.750000 0.750000 0.250000 Ba\n0.250000 0.250000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.250000 0.750000 0.250000 Ba\n0.250000 0.750000 0.750000 Ba\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n4.173042 0.000000 -0.000000\n-2.086522 9.057908 -0.000000\n-0.000000 -0.000000 26.737411\nTb Ba Cd S\n4 8 6 20\ndirect\n0.079663 0.159326 0.253563 Tb\n0.496102 0.992203 0.499429 Tb\n0.920337 0.840675 0.753563 Tb\n0.503898 0.007797 0.999429 Tb\n0.160763 0.321527 0.390919 Ba\n0.839237 0.678474 0.890919 Ba\n0.163104 0.326208 0.110787 Ba\n0.836896 0.673792 0.610787 Ba\n0.575350 0.150701 0.655988 Ba\n0.424650 0.849299 0.155988 Ba\n0.405165 0.810331 0.339547 Ba\n0.594835 0.189669 0.839547 Ba\n0.155494 0.310990 0.543806 Cd\n0.844506 0.689011 0.043807 Cd\n0.162324 0.324647 0.961436 Cd\n0.837676 0.675353 0.461436 Cd\n0.217236 0.434472 0.732592 Cd\n0.782764 0.565528 0.232592 Cd\n0.989685 0.979370 0.070493 S\n0.576725 0.153452 0.321046 S\n0.983426 0.966851 0.432193 S\n0.423275 0.846548 0.821046 S\n0.590859 0.181718 0.184211 S\n0.409141 0.818283 0.684211 S\n0.650339 0.300679 0.488696 S\n0.349661 0.699321 0.988696 S\n0.655264 0.310528 0.018554 S\n0.344736 0.689472 0.518554 S\n0.768582 0.537163 0.768164 S\n0.231418 0.462837 0.268164 S\n0.787523 0.575047 0.376633 S\n0.212477 0.424954 0.876633 S\n0.792679 0.585358 0.131661 S\n0.207321 0.414642 0.631661 S\n0.927637 0.855275 0.247199 S\n0.072363 0.144726 0.747199 S\n0.016574 0.033149 0.932193 S\n0.010315 0.020631 0.570493 S\n",
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"structure_string": "Ba8 Sn4 S16\n1.0\n8.122023 0.000000 -2.722271\n0.000000 8.571933 0.000000\n-0.159548 0.000000 11.817070\nBa Sn S\n8 4 16\ndirect\n0.307417 0.804369 0.350063 Ba\n0.192583 0.304369 0.149937 Ba\n0.692583 0.195630 0.649937 Ba\n0.807416 0.695630 0.850063 Ba\n0.737533 0.874671 0.164399 Ba\n0.762467 0.374671 0.335601 Ba\n0.262467 0.125329 0.835601 Ba\n0.237533 0.625329 0.664399 Ba\n0.308866 0.686897 0.008707 Sn\n0.191133 0.186898 0.491293 Sn\n0.691133 0.313102 0.991293 Sn\n0.808866 0.813102 0.508707 Sn\n0.024572 0.307768 0.598955 S\n0.475427 0.807768 0.901045 S\n0.642730 0.614554 0.555102 S\n0.857270 0.114554 0.944898 S\n0.357270 0.385446 0.444898 S\n0.142730 0.885446 0.055102 S\n0.476048 0.600013 0.206254 S\n0.133984 0.481313 0.890193 S\n0.523951 0.399986 0.793746 S\n0.976048 0.899986 0.706254 S\n0.866016 0.518686 0.109807 S\n0.633984 0.018686 0.390194 S\n0.524572 0.192231 0.098955 S\n0.366016 0.981313 0.609806 S\n0.023951 0.100014 0.293746 S\n0.975427 0.692231 0.401045 S\n",
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"id": "jvasp-20267",
"created_at": "2022-09-04T14:37:46.540674Z",
"updated_at": "2022-09-04T14:37:46.540684Z",
"structure_string": "Ba8 Sn4\n1.0\n5.664589 0.000000 0.000000\n0.000000 8.625424 0.000000\n0.000000 0.000000 10.658381\nBa Sn\n8 4\ndirect\n0.750000 0.842166 0.079491 Ba\n0.250000 0.157834 0.920509 Ba\n0.750000 0.342166 0.420509 Ba\n0.250000 0.657833 0.579491 Ba\n0.750000 0.979144 0.681735 Ba\n0.250000 0.020855 0.318265 Ba\n0.750000 0.479145 0.818265 Ba\n0.250000 0.520855 0.181735 Ba\n0.750000 0.753703 0.397453 Sn\n0.250000 0.246297 0.602547 Sn\n0.750000 0.253703 0.102547 Sn\n0.250000 0.746296 0.897453 Sn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ba",
"Sn"
],
"chemical_system": "Ba-Sn",
"density": 5.01722528231383,
"density_atomic": 0.02304311290700172,
"volume": 520.7629736672324,
"volume_molar": 26.13423275016872,
"formula_full": "Ba8 Sn4",
"formula_reduced": "Ba2Sn",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-98461",
"created_at": "2022-09-04T14:36:14.594477Z",
"updated_at": "2022-09-04T14:36:14.594511Z",
"structure_string": "Ba8 Si4 O16\n1.0\n5.838222 0.000000 0.000000\n0.000000 7.571656 0.000000\n0.000000 0.000000 10.295931\nBa Si O\n8 4 16\ndirect\n0.750000 0.840319 0.914909 Ba\n0.750000 0.340318 0.585091 Ba\n0.250000 0.659682 0.414909 Ba\n0.750000 0.008531 0.306368 Ba\n0.250000 0.991469 0.693632 Ba\n0.750000 0.508531 0.193632 Ba\n0.250000 0.491469 0.806368 Ba\n0.250000 0.159682 0.085091 Ba\n0.750000 0.771518 0.579929 Si\n0.250000 0.228483 0.420071 Si\n0.750000 0.271517 0.920071 Si\n0.250000 0.728483 0.079929 Si\n0.250000 0.511437 0.084330 O\n0.750000 0.488563 0.915670 O\n0.981517 0.192358 0.849153 O\n0.750000 0.692094 0.429170 O\n0.250000 0.307906 0.570830 O\n0.750000 0.192094 0.070830 O\n0.250000 0.807907 0.929169 O\n0.981517 0.692358 0.650847 O\n0.481517 0.307642 0.349153 O\n0.518483 0.192358 0.849153 O\n0.018483 0.807643 0.150847 O\n0.018483 0.307642 0.349153 O\n0.518483 0.692358 0.650847 O\n0.481517 0.807643 0.150847 O\n0.750000 0.988563 0.584329 O\n0.250000 0.011437 0.415670 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 5.3521321991933055,
"density_atomic": 0.06152065181451842,
"volume": 455.1317187668712,
"volume_molar": 9.78881169555297,
"formula_full": "Ba8 Si4 O16",
"formula_reduced": "Ba2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5436206485714283,
"spacegroup": 62
}
]
}