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{
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{
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"created_at": "2022-09-04T14:37:50.900365Z",
"updated_at": "2022-09-04T14:37:50.900390Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n3.442472 -0.000000 0.000000\n-1.721236 2.981270 -0.000005\n0.000000 -0.000050 37.504052\nTe Mo W Se\n4 1 3 4\ndirect\n0.333318 0.666638 0.328363 Te\n0.666671 0.333342 0.422747 Te\n0.666670 0.333341 0.522435 Te\n0.333312 0.666628 0.229183 Te\n0.666649 0.333300 0.278764 Mo\n0.333337 0.666674 0.095267 W\n0.333337 0.666674 0.472605 W\n0.666675 0.333352 0.656282 W\n0.333332 0.666667 0.700026 Se\n0.666660 0.333321 0.051524 Se\n0.666680 0.333361 0.139086 Se\n0.333350 0.666702 0.612465 Se\n",
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{
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"created_at": "2022-09-04T14:37:36.187991Z",
"updated_at": "2022-09-04T14:37:36.188015Z",
"structure_string": "Te4 Mo4 Se2 S2\n1.0\n3.407850 0.000000 0.000000\n-1.703924 2.951152 0.005223\n-0.000000 -0.050083 27.130330\nTe Mo Se S\n4 4 2 2\ndirect\n0.332878 0.665756 0.812388 Te\n0.666909 0.333815 -0.056389 Te\n0.666959 0.333914 0.081919 Te\n0.332844 0.665685 0.674126 Te\n0.333588 0.667176 0.012734 Mo\n0.333715 0.667428 0.489118 Mo\n0.666492 0.332982 0.257802 Mo\n0.666205 0.332409 0.743259 Mo\n0.667043 0.334083 0.428407 Se\n0.667070 0.334138 0.549821 Se\n0.333164 0.666328 0.313089 S\n0.333142 0.666285 0.202475 S\n",
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{
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"created_at": "2022-09-04T14:37:54.728363Z",
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"structure_string": "K2 Al1 Hg1 Cl6\n1.0\n6.326027 -0.000000 3.652334\n2.108676 5.964236 3.652334\n-0.000000 -0.000000 7.304667\nK Al Hg Cl\n2 1 1 6\ndirect\n0.750001 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.499999 Hg\n0.773453 0.226547 0.226547 Cl\n0.226547 0.226547 0.773453 Cl\n0.226548 0.773453 0.773452 Cl\n0.226548 0.773453 0.226546 Cl\n0.773453 0.226547 0.773452 Cl\n0.773453 0.773453 0.226546 Cl\n",
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{
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"created_at": "2022-09-04T14:37:39.270082Z",
"updated_at": "2022-09-04T14:37:39.270102Z",
"structure_string": "Er2 Fe2 Si2 C1\n1.0\n0.000000 -3.895169 -0.000000\n4.072676 -1.947585 -3.330138\n4.058194 -1.947585 3.354252\nEr Fe Si C\n2 2 2 1\ndirect\n0.440481 0.826453 0.292588 Er\n0.559521 0.173547 0.707411 Er\n0.798527 0.306622 0.096325 Fe\n0.201475 0.693378 0.903675 Fe\n0.839544 0.608533 0.712382 Si\n0.160458 0.391467 0.287617 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:38:02.090580Z",
"updated_at": "2022-09-04T14:38:02.090600Z",
"structure_string": "Li1 V5 O7 F1\n1.0\n-0.000000 4.240071 4.240071\n4.240071 -0.000000 4.240071\n4.162602 4.162602 0.077470\nLi V O F\n1 5 7 1\ndirect\n0.241204 0.241204 0.276387 Li\n0.008021 0.008021 0.975938 V\n0.622411 0.622411 0.132769 V\n0.635239 0.122200 0.607319 V\n0.122200 0.635239 0.607319 V\n0.635239 0.635239 0.607319 V\n0.843707 0.380665 0.394961 O\n0.380665 0.380665 0.394961 O\n0.380665 0.843707 0.394961 O\n0.872538 0.872538 0.382386 O\n0.868136 0.394390 0.869338 O\n0.394390 0.868136 0.869338 O\n0.868136 0.868136 0.869338 O\n0.377446 0.377446 0.867661 F\n",
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{
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"structure_string": "Tm4 Se4 O12 F4\n1.0\n0.000000 6.549535 0.020355\n6.832595 0.000000 0.000000\n0.000000 -1.051965 -7.000321\nTm Se O F\n4 4 12 4\ndirect\n0.864015 0.858424 0.175138 Tm\n0.135987 0.141577 0.824862 Tm\n0.864015 0.641577 0.675138 Tm\n0.135986 0.358423 0.324862 Tm\n0.356562 0.882153 0.291985 Se\n0.356562 0.617848 0.791985 Se\n0.643440 0.117848 0.708016 Se\n0.643440 0.382153 0.208016 Se\n0.176435 0.806930 0.782336 O\n0.481409 0.311942 0.363621 O\n0.481409 0.188059 0.863621 O\n0.826107 0.966463 0.852978 O\n0.518593 0.688059 0.636379 O\n0.176435 0.693071 0.282336 O\n0.823567 0.306930 0.717665 O\n0.518593 0.811942 0.136379 O\n0.823566 0.193070 0.217665 O\n0.826106 0.533538 0.352978 O\n0.173895 0.466462 0.647022 O\n0.173895 0.033538 0.147022 O\n0.166229 0.113457 0.524874 F\n0.833773 0.613457 0.975126 F\n0.166229 0.386543 0.024874 F\n0.833772 0.886544 0.475126 F\n",
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{
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"created_at": "2022-09-04T14:37:38.452146Z",
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"structure_string": "Na16 Zr8 Si8 O40\n1.0\n0.000000 13.764410 -0.006191\n5.492519 0.000000 0.000000\n0.000000 -6.819053 -12.161340\nNa Zr Si O\n16 8 8 40\ndirect\n0.852000 0.266538 0.921673 Na\n0.649177 0.759148 0.319096 Na\n0.648000 0.766538 0.078327 Na\n0.567992 0.266673 0.419921 Na\n0.148000 0.733462 0.078327 Na\n0.149177 0.740852 0.319096 Na\n0.067992 0.233327 0.419921 Na\n0.432008 0.733327 0.580079 Na\n0.671610 0.736685 0.820256 Na\n0.850823 0.259148 0.680903 Na\n0.350823 0.240852 0.680904 Na\n0.171610 0.763315 0.820256 Na\n0.932008 0.766673 0.580079 Na\n0.828390 0.236685 0.179744 Na\n0.328390 0.263315 0.179744 Na\n0.352000 0.233462 0.921673 Na\n0.372305 0.764756 0.064839 Zr\n0.192903 0.761690 0.564694 Zr\n0.307097 0.261690 0.435306 Zr\n0.627695 0.235245 0.935161 Zr\n0.692903 0.738310 0.564694 Zr\n0.872305 0.735245 0.064839 Zr\n0.127695 0.264756 0.935161 Zr\n0.807097 0.238310 0.435306 Zr\n0.408146 0.777127 0.340115 Si\n0.066921 0.219544 0.159471 Si\n0.933079 0.780456 0.840529 Si\n0.091855 0.277127 0.659885 Si\n0.591855 0.222873 0.659885 Si\n0.908146 0.722873 0.340114 Si\n0.566921 0.280456 0.159471 Si\n0.433079 0.719544 0.840529 Si\n0.149912 0.251486 0.292399 O\n0.889112 0.430586 0.356959 O\n0.658320 0.399645 0.616751 O\n0.734557 0.035308 0.507768 O\n0.370139 0.801478 0.910210 O\n0.158320 0.100355 0.616751 O\n0.140183 0.219779 0.791428 O\n0.870139 0.698522 0.910210 O\n0.765443 0.535308 0.492232 O\n0.841680 0.899645 0.383249 O\n0.234557 0.464692 0.507768 O\n0.389112 0.069414 0.356959 O\n0.859817 0.780221 0.208572 O\n0.610888 0.930586 0.643041 O\n0.270517 0.473938 0.001469 O\n0.359817 0.719779 0.208572 O\n0.958009 0.213054 0.589730 O\n0.969272 0.072057 0.864336 O\n0.265443 0.964692 0.492232 O\n0.541991 0.713054 0.410269 O\n0.469272 0.427943 0.864336 O\n0.350088 0.751486 0.707601 O\n0.850088 0.748514 0.707601 O\n0.110888 0.569414 0.643041 O\n0.030728 0.927943 0.135664 O\n0.958573 0.396886 0.122941 O\n0.629861 0.198522 0.089790 O\n0.041991 0.786946 0.410270 O\n0.458009 0.286946 0.589730 O\n0.341680 0.600355 0.383249 O\n0.541427 0.896886 0.877059 O\n0.041427 0.603114 0.877059 O\n0.229483 0.973938 0.998531 O\n0.649912 0.248514 0.292399 O\n0.129861 0.301478 0.089790 O\n0.530728 0.572057 0.135664 O\n0.770517 0.026062 0.001469 O\n0.458574 0.103114 0.122941 O\n0.729483 0.526062 0.998531 O\n0.640183 0.280221 0.791428 O\n",
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{
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"structure_string": "Mo3 W1 Se6 S2\n1.0\n3.292225 -0.000002 0.000008\n-1.646114 2.851138 0.000064\n0.000088 0.000613 34.921504\nMo W Se S\n3 1 6 2\ndirect\n0.333351 0.666633 0.096510 Mo\n0.333333 0.666698 0.468631 Mo\n0.666641 0.333320 0.279150 Mo\n0.666675 0.333352 0.658623 W\n0.333284 0.666608 0.327425 Se\n0.333344 0.666693 0.707126 Se\n0.666686 0.333403 0.420356 Se\n0.666645 0.333326 0.516901 Se\n0.333331 0.666693 0.230890 Se\n0.333344 0.666681 0.610058 Se\n0.666694 0.333317 0.052582 S\n0.666672 0.333281 0.140495 S\n",
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"structure_string": "Ti1 V4 Co1 O12\n1.0\n6.685078 0.003938 -0.051766\n-0.707979 6.647485 0.051766\n-1.437021 1.291336 5.298433\nTi V Co O\n1 4 1 12\ndirect\n0.914198 0.914199 0.250000 Ti\n0.197479 0.603927 0.752083 V\n0.388977 0.800598 0.254093 V\n0.603926 0.197480 0.747917 V\n0.800598 0.388978 0.245907 V\n0.082237 0.082237 0.750000 Co\n0.816431 0.028620 0.862046 O\n0.622987 0.334690 0.437588 O\n0.635408 0.924402 0.249293 O\n0.657135 0.384513 0.938475 O\n0.334690 0.622988 0.062411 O\n0.186005 0.972556 0.129029 O\n0.384512 0.657136 0.561524 O\n0.924401 0.635408 0.250707 O\n0.087490 0.362356 0.777441 O\n0.028619 0.816432 0.637953 O\n0.362355 0.087490 0.722559 O\n0.972556 0.186005 0.370970 O\n",
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"Ti",
"V",
"Co",
"O"
],
"chemical_system": "Co-O-Ti-V",
"density": 3.5575437045464544,
"density_atomic": 0.07673378151526612,
"volume": 234.57725716826448,
"volume_molar": 7.848095898677821,
"formula_full": "Ti1 V4 Co1 O12",
"formula_reduced": "TiV4CoO12",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 3.6021248907407406,
"spacegroup": 5
}
]
}