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"results": [
{
"id": "jvasp-85928",
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"updated_at": "2022-09-04T14:35:53.099080Z",
"structure_string": "Ti2 Tl2 P2 S10\n1.0\n6.242720 0.018070 -0.833090\n-0.494086 6.775387 -2.005032\n0.006167 -0.022650 9.108973\nTi Tl P S\n2 2 2 10\ndirect\n0.502310 0.276925 0.000829 Ti\n0.497690 0.723076 0.999171 Ti\n0.725353 0.685098 0.451008 Tl\n0.274647 0.314902 0.548991 Tl\n0.277306 0.895413 0.729065 P\n0.722694 0.104588 0.270935 P\n0.156007 0.692555 0.826336 S\n0.332387 0.543750 0.132492 S\n0.397107 0.061700 0.175258 S\n0.602893 0.938300 0.824742 S\n0.159307 0.163865 0.831268 S\n0.772803 0.188102 0.501826 S\n0.667613 0.456250 0.867508 S\n0.227197 0.811899 0.498173 S\n0.840692 0.836136 0.168732 S\n0.843993 0.307446 0.173664 S\n",
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{
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"structure_string": "Ti2 Sn2 P4 O16\n1.0\n10.422145 0.000000 0.867509\n0.000000 6.307400 0.000000\n0.417702 0.000000 4.944243\nTi Sn P O\n2 2 4 16\ndirect\n0.205307 0.750000 0.351116 Ti\n0.794693 0.250000 0.648884 Ti\n0.318524 0.250000 0.803151 Sn\n0.681476 0.750000 0.196849 Sn\n0.101532 0.250000 0.386877 P\n0.381379 0.750000 0.710405 P\n0.618622 0.250000 0.289594 P\n0.898469 0.750000 0.613122 P\n0.842627 0.952863 0.773801 O\n0.842627 0.547137 0.773801 O\n0.689884 0.431638 0.425637 O\n0.689884 0.068362 0.425637 O\n0.667368 0.250000 0.977209 O\n0.525667 0.750000 0.645314 O\n0.474333 0.250000 0.354686 O\n0.157373 0.452863 0.226199 O\n0.310116 0.568362 0.574363 O\n0.310116 0.931638 0.574363 O\n0.869775 0.750000 0.321825 O\n0.157373 0.047137 0.226199 O\n0.130225 0.250000 0.678174 O\n0.048936 0.750000 0.600432 O\n0.332633 0.750000 0.022791 O\n0.951064 0.250000 0.399568 O\n",
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{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
"nsites": 18,
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"formula_reduced": "TiSCl6O",
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"spacegroup": 2
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{
"id": "jvasp-98251",
"created_at": "2022-09-04T14:35:42.091519Z",
"updated_at": "2022-09-04T14:35:42.091546Z",
"structure_string": "Ti8 S16 Cl12 O2\n1.0\n8.686912 -0.000000 2.835099\n4.343457 8.054018 1.417549\n-0.072145 0.000000 12.670986\nTi S Cl O\n8 16 12 2\ndirect\n0.863564 0.377838 0.856737 Ti\n0.212191 0.937955 0.211279 Ti\n0.150146 0.062045 0.711279 Ti\n0.136435 0.622162 0.143264 Ti\n0.241403 0.622162 0.356736 Ti\n0.849854 0.937955 0.288721 Ti\n0.787808 0.062045 0.788722 Ti\n0.758596 0.377838 0.643264 Ti\n0.470282 0.691017 0.264331 S\n0.161298 0.308984 0.764331 S\n0.287190 0.863275 0.386145 S\n0.595365 0.577864 0.792462 S\n0.173230 0.422136 0.292462 S\n0.082474 0.859845 0.828427 S\n0.404634 0.422136 0.207538 S\n0.838701 0.691017 0.235669 S\n0.942319 0.140155 0.328427 S\n0.826770 0.577864 0.707538 S\n0.849536 0.863275 0.113856 S\n0.057680 0.859845 0.671574 S\n0.529718 0.308984 0.735670 S\n0.917525 0.140155 0.171574 S\n0.150464 0.136726 0.886145 S\n0.712810 0.136726 0.613856 S\n0.295849 0.782884 0.034431 Cl\n0.565519 0.077589 0.370087 Cl\n0.791694 0.525946 0.005699 Cl\n0.356892 0.077589 0.129913 Cl\n0.078733 0.217116 0.534431 Cl\n0.434480 0.922411 0.629913 Cl\n0.682360 0.525946 0.494301 Cl\n0.643108 0.922411 0.870088 Cl\n0.208306 0.474055 -0.005699 Cl\n0.921266 0.782884 0.465570 Cl\n0.704150 0.217116 0.965570 Cl\n0.317640 0.474055 0.505699 Cl\n0.109700 0.780600 0.250000 O\n0.890299 0.219401 0.750000 O\n",
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"formula_full": "Ti8 S16 Cl12 O2",
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{
"id": "jvasp-120411",
"created_at": "2022-09-04T14:38:54.254287Z",
"updated_at": "2022-09-04T14:38:54.254315Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n5.744325 -0.009881 5.090161\n4.465998 3.612787 5.090161\n-0.004116 -0.001452 10.330647\nTi Pb O F\n4 2 9 2\ndirect\n0.660764 0.660767 0.774131 Ti\n0.339234 0.339235 0.225869 Ti\n0.621001 0.621003 0.453223 Ti\n0.378997 0.378999 0.546777 Ti\n0.082523 0.082523 0.159089 Pb\n0.917475 0.917478 0.840911 Pb\n0.379434 0.379435 0.353187 O\n0.620564 0.620567 0.646813 O\n0.561954 0.561956 0.335916 O\n0.438043 0.438046 0.664085 O\n0.852503 0.852506 0.569612 O\n0.147495 0.147496 0.430388 O\n0.802590 0.802593 0.240849 O\n0.197407 0.197409 0.759152 O\n0.499999 0.500001 -0.000000 O\n0.713993 0.713996 0.936564 F\n0.286005 0.286006 0.063436 F\n",
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{
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"created_at": "2022-09-04T14:37:49.427845Z",
"updated_at": "2022-09-04T14:37:49.427877Z",
"structure_string": "Ti4 Ni2 P4 O20\n1.0\n0.000000 7.569670 -0.264325\n6.901449 0.000000 0.000000\n0.000000 -3.488033 -6.340776\nTi Ni P O\n4 2 4 20\ndirect\n0.706395 0.723208 0.742997 Ti\n0.206394 0.776792 0.742997 Ti\n0.293606 0.276792 0.257004 Ti\n0.793607 0.223208 0.257004 Ti\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.009224 0.641696 0.256796 P\n0.490776 0.141696 0.743205 P\n-0.009224 0.358304 0.743205 P\n0.509225 0.858304 0.256796 P\n0.000001 0.151931 0.214101 O\n0.855671 0.504175 0.268263 O\n0.644331 0.004175 0.731739 O\n0.101276 0.774293 0.447170 O\n0.355670 -0.004175 0.268263 O\n0.500001 0.348069 0.214101 O\n0.000000 0.848069 0.785900 O\n0.500000 0.651931 0.785900 O\n0.601276 0.725708 0.447170 O\n0.828297 0.472893 0.767905 O\n0.328297 0.027107 0.767905 O\n0.171704 0.527107 0.232096 O\n0.671704 0.972893 0.232097 O\n0.398725 0.274293 0.552831 O\n0.104214 0.226226 0.938155 O\n0.395787 0.726226 0.061846 O\n0.895787 0.773774 0.061847 O\n0.604214 0.273774 0.938155 O\n0.898725 0.225707 0.552832 O\n0.144330 0.495825 0.731738 O\n",
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{
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"created_at": "2022-09-04T14:38:09.416707Z",
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"structure_string": "Ti2 Ni2 P4 O16\n1.0\n0.000000 4.808219 0.020906\n5.792454 0.000000 0.000000\n0.000000 -0.163441 -9.841939\nTi Ni P O\n2 2 4 16\ndirect\n0.546924 0.250000 0.229064 Ti\n0.453076 0.749999 0.770936 Ti\n0.055342 0.749999 0.272761 Ni\n0.944658 0.250000 0.727239 Ni\n0.583717 0.749999 0.094030 P\n0.126530 0.250000 0.411497 P\n0.873470 0.749999 0.588502 P\n0.416283 0.250000 0.905970 P\n0.269137 0.039543 0.831886 O\n0.269137 0.460457 0.831886 O\n0.723266 0.546385 0.665420 O\n0.723266 0.953614 0.665420 O\n0.184985 0.749999 0.628045 O\n0.172899 0.250000 0.562275 O\n0.827101 0.749999 0.437725 O\n0.730863 0.539542 0.168113 O\n0.276734 0.453614 0.334580 O\n0.276734 0.046385 0.334580 O\n0.727883 0.250000 0.892881 O\n0.730863 0.960457 0.168113 O\n0.272118 0.749999 0.107118 O\n0.342178 0.250000 0.058352 O\n0.815015 0.250000 0.371955 O\n0.657823 0.749999 0.941648 O\n",
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{
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"updated_at": "2022-09-04T14:38:42.478102Z",
"structure_string": "Ti1 Ni3 P4 O16\n1.0\n5.691368 0.000000 0.000000\n0.000000 4.714317 0.058114\n0.000000 -0.074741 9.679656\nTi Ni P O\n1 3 4 16\ndirect\n0.500000 0.942894 0.728319 Ti\n0.000000 0.062471 0.271267 Ni\n0.000000 0.436997 0.774472 Ni\n0.500000 0.566702 0.228747 Ni\n0.500000 0.113014 0.403765 P\n0.500000 0.370843 0.917981 P\n0.000000 0.614226 0.091830 P\n0.000000 0.901067 0.584855 P\n0.787531 0.752151 0.664530 O\n0.500000 0.791253 0.388910 O\n0.500000 0.685921 0.880005 O\n0.211591 0.771646 0.165621 O\n0.788409 0.771646 0.165621 O\n0.000000 0.674293 0.937005 O\n0.500000 0.320890 0.071818 O\n0.000000 0.219056 0.606614 O\n0.292545 0.216718 0.839803 O\n0.000000 0.291357 0.111076 O\n0.212469 0.752151 0.664530 O\n0.712718 0.270450 0.334348 O\n0.287282 0.270450 0.334348 O\n0.500000 0.164578 0.562220 O\n0.707455 0.216718 0.839803 O\n0.000000 0.822517 0.432508 O\n",
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{
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"structure_string": "Ti1 Ni4 Ge1 O8\n1.0\n5.092991 -0.000000 2.940440\n1.697664 4.801718 2.940440\n-0.000000 -0.000000 5.880880\nTi Ni Ge O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.625942 0.625943 0.122173 Ni\n0.625942 0.122173 0.625943 Ni\n0.122173 0.625943 0.625943 Ni\n0.625942 0.625943 0.625943 Ni\n0.250000 0.250000 0.250000 Ge\n0.871341 0.871342 0.385974 O\n0.871341 0.385974 0.871342 O\n0.385973 0.871342 0.871342 O\n0.871341 0.871342 0.871342 O\n0.376288 0.376288 0.871135 O\n0.376287 0.871135 0.376288 O\n0.871134 0.376288 0.376288 O\n0.376288 0.376288 0.376288 O\n",
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"created_at": "2022-09-04T14:38:46.612152Z",
"updated_at": "2022-09-04T14:38:46.612171Z",
"structure_string": "Ti1 Nb2 Zn1 O8\n1.0\n5.756664 0.000000 0.000000\n0.000000 4.740111 0.128196\n-0.000000 0.006453 5.009123\nTi Nb Zn O\n1 2 1 8\ndirect\n0.170620 0.500000 0.500000 Ti\n0.808604 0.500000 0.000000 Nb\n0.314510 0.000000 -0.000000 Nb\n0.700520 -0.000000 0.500000 Zn\n0.901034 0.289206 0.684287 O\n0.608821 0.224690 0.161152 O\n0.608821 0.775309 0.838848 O\n0.901034 0.710794 0.315713 O\n0.117548 0.736078 0.818381 O\n0.375466 0.754509 0.320835 O\n0.375466 0.245490 0.679165 O\n0.117548 0.263921 0.181619 O\n",
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{
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"created_at": "2022-09-04T14:38:41.872978Z",
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"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
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"created_at": "2022-09-04T14:38:48.674502Z",
"updated_at": "2022-09-04T14:38:48.674518Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.674016 -0.000000 0.000000\n0.000000 4.674016 0.000000\n-0.000000 -0.000000 9.079525\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499702 Ti\n0.000000 0.000000 0.999702 Ti\n0.500000 0.500000 0.833398 Nb\n0.000000 0.000000 0.333397 Nb\n0.500000 0.500000 0.167536 Ga\n0.000000 0.000000 0.667537 Ga\n0.700157 0.700157 0.000132 O\n0.304029 0.304029 0.664220 O\n0.306177 0.306177 0.335331 O\n0.299844 0.299844 0.000132 O\n0.806177 0.193823 0.835331 O\n0.193823 0.806177 0.835331 O\n0.804030 0.195971 0.164219 O\n0.693824 0.693824 0.335331 O\n0.200156 0.799845 0.500133 O\n0.195971 0.804030 0.164219 O\n0.799845 0.200156 0.500133 O\n0.695972 0.695972 0.664220 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Ga",
"O"
],
"chemical_system": "Ga-Nb-O-Ti",
"density": 5.131635764695828,
"density_atomic": 0.0907463125991264,
"volume": 198.35516710761956,
"volume_molar": 6.636237426641151,
"formula_full": "Ti2 Nb2 Ga2 O12",
"formula_reduced": "TiNbGaO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.7709890064814813,
"spacegroup": 102
}
]
}