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{
"id": "jvasp-96184",
"created_at": "2022-09-04T14:36:06.567450Z",
"updated_at": "2022-09-04T14:36:06.567477Z",
"structure_string": "K2 Zr2 Cu2 Se6\n1.0\n3.901965 0.000000 0.000000\n-1.950982 7.258482 0.000000\n0.000000 0.000000 10.226029\nK Zr Cu Se\n2 2 2 6\ndirect\n0.748704 0.497409 0.750000 K\n0.251295 0.502591 0.250000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.465415 0.930829 0.750000 Cu\n0.534585 0.069171 0.250000 Cu\n0.373516 0.747033 0.948275 Se\n0.931297 0.862596 0.250000 Se\n0.626483 0.252967 0.448275 Se\n0.626483 0.252967 0.051725 Se\n0.373516 0.747033 0.551725 Se\n0.068702 0.137403 0.750000 Se\n",
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{
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"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.312140 -0.000000 0.000000\n-0.000000 7.395497 0.000000\n0.000000 0.000000 10.551770\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.596472 0.304387 Ba\n0.250000 0.403529 0.695613 Ba\n0.250000 0.096471 0.195613 Ba\n0.750000 0.903529 0.804387 Ba\n0.250000 0.951322 0.543398 V\n0.250000 0.548678 0.043398 V\n0.750000 0.048678 0.456602 V\n0.750000 0.451322 0.956602 V\n0.250000 0.075350 0.896029 Cl\n0.750000 0.575350 0.603971 Cl\n0.750000 0.924650 0.103971 Cl\n0.250000 0.424650 0.396029 Cl\n0.250000 0.783827 0.646076 O\n0.992030 0.404373 0.093557 O\n0.492030 0.904374 0.406443 O\n0.507970 0.095627 0.593557 O\n0.007970 0.904374 0.406443 O\n0.750000 0.283827 0.853924 O\n0.250000 0.716173 0.146076 O\n0.492030 0.595627 0.906443 O\n0.507970 0.404373 0.093557 O\n0.992030 0.095627 0.593557 O\n0.750000 0.216173 0.353924 O\n0.007970 0.595627 0.906443 O\n",
"nsites": 24,
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"formula_full": "Ba4 V4 Cl4 O12",
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{
"id": "jvasp-28846",
"created_at": "2022-09-04T14:37:01.066775Z",
"updated_at": "2022-09-04T14:37:01.066800Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.387679 0.000001 0.000000\n-1.693839 2.933795 -0.000011\n-0.000003 -0.000148 38.313212\nTe Mo W Se\n2 2 2 6\ndirect\n0.666641 0.333282 0.420479 Te\n0.666648 0.333294 0.518816 Te\n0.333314 0.666628 0.469660 Mo\n0.666683 0.333364 0.281743 Mo\n0.333311 0.666620 0.093939 W\n0.666692 0.333382 0.657558 W\n0.333354 0.666708 0.324978 Se\n0.333368 0.666734 0.700771 Se\n0.666639 0.333278 0.050720 Se\n0.666643 0.333285 0.137357 Se\n0.333349 0.666698 0.238574 Se\n0.333357 0.666714 0.614155 Se\n",
"nsites": 12,
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],
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"density": 5.619007458949606,
"density_atomic": 0.03151378685094058,
"volume": 380.7857194934934,
"volume_molar": 19.10954335156411,
"formula_full": "Te2 Mo2 W2 Se6",
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"formula_anonymous": "ABCD3",
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"spacegroup": 156
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{
"id": "jvasp-9995",
"created_at": "2022-09-04T14:36:51.612018Z",
"updated_at": "2022-09-04T14:36:51.612037Z",
"structure_string": "Ba2 Na2 B2 O6\n1.0\n5.528362 0.002760 0.755211\n2.684356 4.832911 0.755211\n0.013624 0.008022 6.169039\nBa Na B O\n2 2 2 6\ndirect\n0.833867 0.833866 0.242816 Ba\n0.166133 0.166133 0.757184 Ba\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.832006 0.832006 0.751375 B\n0.167994 0.167994 0.248625 B\n0.888635 0.316331 0.210560 O\n0.683668 0.111364 0.789440 O\n0.111365 0.683668 0.789440 O\n0.316332 0.888635 0.210560 O\n0.701687 0.701687 0.680635 O\n0.298313 0.298313 0.319365 O\n",
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"formula_full": "Ba2 Na2 B2 O6",
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{
"id": "jvasp-10563",
"created_at": "2022-09-04T14:36:50.958351Z",
"updated_at": "2022-09-04T14:36:50.958373Z",
"structure_string": "Rb2 Hf2 Ag2 Te6\n1.0\n0.000000 8.984213 -0.068332\n4.224207 0.000000 0.000000\n0.000000 -4.056343 -10.118002\nRb Hf Ag Te\n2 2 2 6\ndirect\n0.743767 0.750001 0.711921 Rb\n0.256232 0.250000 0.288079 Rb\n0.696548 0.250000 0.166378 Hf\n0.303451 0.750001 0.833622 Hf\n0.072930 0.250000 0.601827 Ag\n0.927070 0.750001 0.398172 Ag\n0.731606 0.250000 0.435178 Te\n0.904100 0.750001 0.135107 Te\n0.453377 0.750001 0.126274 Te\n0.268393 0.750001 0.564822 Te\n0.546623 0.250000 0.873726 Te\n0.095900 0.250000 0.864892 Te\n",
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"volume": 385.16092641971204,
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"formula_full": "Rb2 Hf2 Ag2 Te6",
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"spacegroup": 11
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{
"id": "jvasp-107013",
"created_at": "2022-09-04T14:36:53.538064Z",
"updated_at": "2022-09-04T14:36:53.538085Z",
"structure_string": "Zr1 Sc1 Mn1 Ni3\n1.0\n4.283119 -0.000000 -2.479719\n-1.423741 4.039563 2.479719\n-0.023775 0.016829 4.897824\nZr Sc Mn Ni\n1 1 1 3\ndirect\n0.997323 0.002676 0.991971 Zr\n0.251248 0.748751 0.753745 Sc\n0.625198 0.374801 0.875595 Mn\n0.625020 0.374979 0.376228 Ni\n0.625020 0.873812 0.376228 Ni\n0.126187 0.374979 0.376228 Ni\n",
"nsites": 6,
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"volume": 84.38432430790128,
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"spacegroup": 160
},
{
"id": "jvasp-29030",
"created_at": "2022-09-04T14:36:51.791770Z",
"updated_at": "2022-09-04T14:36:51.791789Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.503249 -0.000000 0.000000\n-1.751624 3.033902 -0.000020\n0.000001 -0.000232 37.816482\nTe Mo W Se\n6 2 2 2\ndirect\n0.333336 0.666671 0.331604 Te\n0.666630 0.333258 0.043954 Te\n0.666663 0.333324 0.424985 Te\n0.666643 0.333285 0.140986 Te\n0.666662 0.333322 0.522050 Te\n0.333325 0.666649 0.234078 Te\n0.333303 0.666604 0.092428 Mo\n0.333329 0.666656 0.473523 Mo\n0.666664 0.333327 0.282837 W\n0.666707 0.333413 0.654129 W\n0.333375 0.666750 0.696986 Se\n0.333370 0.666740 0.611190 Se\n",
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"elements": [
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],
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"volume": 401.93301393313,
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"formula_full": "Te6 Mo2 W2 Se2",
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{
"id": "jvasp-11367",
"created_at": "2022-09-04T14:37:05.149873Z",
"updated_at": "2022-09-04T14:37:05.149904Z",
"structure_string": "Ba2 Er2 Cu2 S6\n1.0\n3.999366 0.000000 0.000000\n-1.999684 6.753793 0.000000\n-0.000000 -0.000000 10.132289\nBa Er Cu S\n2 2 2 6\ndirect\n0.744196 0.488390 0.250000 Ba\n0.255806 0.511609 0.750000 Ba\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.532970 0.065939 0.750000 Cu\n0.467032 0.934060 0.250000 Cu\n0.934333 0.868661 0.750000 S\n0.065669 0.131338 0.250000 S\n0.631732 0.263463 0.559492 S\n0.631732 0.263463 0.940509 S\n0.368270 0.736537 0.059492 S\n0.368270 0.736537 0.440508 S\n",
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"formula_full": "Ba2 Er2 Cu2 S6",
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{
"id": "jvasp-44057",
"created_at": "2022-09-04T14:36:52.654471Z",
"updated_at": "2022-09-04T14:36:52.654485Z",
"structure_string": "Li2 V2 B2 O6\n1.0\n4.496961 -0.000720 0.015497\n-2.116734 4.731081 -0.029819\n-1.917283 -1.618170 5.494222\nLi V B O\n2 2 2 6\ndirect\n0.443271 0.377906 0.663864 Li\n0.556730 0.622094 0.336136 Li\n0.201803 0.760270 0.750130 V\n0.798198 0.239729 0.249870 V\n0.792991 0.101830 0.746285 B\n0.207010 0.898169 0.253715 B\n0.975569 0.291617 0.637828 O\n0.626990 0.195358 0.873228 O\n0.718713 0.806294 0.708481 O\n0.281289 0.193705 0.291519 O\n0.373011 0.804641 0.126772 O\n0.024433 0.708383 0.362171 O\n",
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"formula_full": "Li2 V2 B2 O6",
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"spacegroup": 2
},
{
"id": "jvasp-28844",
"created_at": "2022-09-04T14:37:05.999295Z",
"updated_at": "2022-09-04T14:37:05.999333Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290967 0.000005 -0.000013\n-1.645479 2.850052 0.000269\n-0.000148 0.003287 35.212271\nMo W Se S\n2 2 6 2\ndirect\n0.333321 0.666641 0.094282 Mo\n0.666686 0.333371 0.282055 Mo\n0.333316 0.666631 0.470941 W\n0.666677 0.333359 0.655642 W\n0.333214 0.666428 0.329902 Se\n0.666667 0.333347 0.046490 Se\n0.666636 0.333278 0.422766 Se\n0.666631 0.333251 0.142165 Se\n0.666666 0.333324 0.519113 Se\n0.333480 0.666959 0.234159 Se\n0.333321 0.666635 0.699419 S\n0.333380 0.666764 0.611813 S\n",
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{
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"created_at": "2022-09-04T14:37:04.161022Z",
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"structure_string": "Ba4 B4 O4 F12\n1.0\n5.129331 -0.000000 0.000000\n0.000000 6.863170 0.000000\n0.000000 0.000000 9.248921\nBa B O F\n4 4 4 12\ndirect\n0.250000 0.327883 0.691187 Ba\n0.750000 0.672117 0.308813 Ba\n0.750000 0.827883 0.808813 Ba\n0.250000 0.172117 0.191187 Ba\n0.250000 0.824745 0.578244 B\n0.750000 0.175255 0.421756 B\n0.750000 0.324745 0.921755 B\n0.250000 0.675255 0.078244 B\n0.250000 0.936306 0.697799 O\n0.250000 0.563694 0.197799 O\n0.750000 0.436306 0.802200 O\n0.750000 0.063694 0.302200 O\n0.975300 0.316256 0.429983 F\n0.250000 0.585627 0.935554 F\n0.750000 0.414373 0.064446 F\n0.750000 0.085627 0.564446 F\n0.250000 0.914373 0.435554 F\n0.524700 0.316256 0.429983 F\n0.975300 0.183744 0.929983 F\n0.475300 0.816255 0.070017 F\n0.024700 0.683744 0.570017 F\n0.024700 0.816255 0.070017 F\n0.524700 0.183744 0.929983 F\n0.475300 0.683744 0.570017 F\n",
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{
"id": "jvasp-28646",
"created_at": "2022-09-04T14:36:51.314249Z",
"updated_at": "2022-09-04T14:36:51.314272Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292791 0.000000 0.000000\n-1.646395 2.851642 -0.000003\n0.000000 -0.000622 35.007578\nMo W Se S\n2 2 6 2\ndirect\n0.333300 0.666603 0.096729 Mo\n0.333330 0.666662 0.468725 Mo\n0.666654 0.333310 0.279312 W\n0.666711 0.333423 0.658149 W\n0.333322 0.666647 0.327743 Se\n0.333387 0.666778 0.706523 Se\n0.666663 0.333327 0.420578 Se\n0.666665 0.333331 0.516873 Se\n0.333316 0.666635 0.230892 Se\n0.333369 0.666742 0.609711 Se\n0.666633 0.333267 0.052914 S\n0.666638 0.333276 0.140598 S\n",
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}
]
}