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{
"id": "jvasp-50644",
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"structure_string": "Li6 Ti2 P4 O16\n1.0\n0.000000 4.936397 0.009271\n8.902324 0.000000 0.000000\n0.000000 -4.423147 -6.323300\nLi Ti P O\n6 2 4 16\ndirect\n0.319639 0.137147 0.310627 Li\n0.000000 0.500000 0.000000 Li\n0.680362 0.637147 0.189374 Li\n-0.000000 0.000000 0.500000 Li\n0.319639 0.362853 0.810627 Li\n0.680361 0.862853 0.689374 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.189905 0.817959 0.216828 P\n0.810095 0.317959 0.283172 P\n0.189905 0.682041 0.716828 P\n0.810095 0.182041 0.783172 P\n0.476439 0.646451 0.691272 O\n0.853519 0.867204 0.012015 O\n0.523561 0.146451 0.808728 O\n0.146481 0.367204 0.487985 O\n0.745565 0.401734 0.091266 O\n0.832861 0.144833 0.256796 O\n0.167139 0.855167 0.743204 O\n0.745564 0.098266 0.591266 O\n0.853519 0.632796 0.512015 O\n0.476439 0.853549 0.191272 O\n0.146481 0.132796 0.987985 O\n0.523561 0.353549 0.308728 O\n0.254436 0.901734 0.408734 O\n0.832861 0.355167 0.756796 O\n0.254436 0.598266 0.908734 O\n0.167139 0.644833 0.243204 O\n",
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{
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"structure_string": "Na12 B4 N8\n1.0\n0.000000 5.703827 -0.003726\n7.933479 0.000000 0.000000\n0.000000 -2.857523 -7.302171\nNa B N\n12 4 8\ndirect\n0.741773 0.708278 0.813446 Na\n0.748629 0.031133 0.008053 Na\n0.748630 0.468868 0.508053 Na\n0.251372 0.968868 0.991948 Na\n0.240328 0.980291 0.377731 Na\n0.759673 0.480291 0.122270 Na\n0.251372 0.531133 0.491948 Na\n0.240328 0.519709 0.877730 Na\n0.741772 0.791723 0.313446 Na\n0.258229 0.291723 0.186554 Na\n0.258229 0.208277 0.686554 Na\n0.759674 0.019709 0.622270 Na\n0.213979 0.821702 0.676369 B\n0.786022 0.178298 0.323632 B\n0.213978 0.678298 0.176369 B\n0.786023 0.321702 0.823632 B\n0.583376 0.424759 0.776740 N\n0.583376 0.075242 0.276740 N\n0.010143 0.779907 0.129845 N\n0.416625 0.924759 0.723260 N\n0.416625 0.575242 0.223260 N\n0.989858 0.279907 0.370155 N\n0.989858 0.220093 0.870155 N\n0.010143 0.720093 0.629845 N\n",
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{
"id": "jvasp-29452",
"created_at": "2022-09-04T14:37:02.879129Z",
"updated_at": "2022-09-04T14:37:02.879153Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n6.921146 -0.019023 0.000000\n-2.490589 8.800026 0.000000\n0.000000 0.000000 11.751153\nCu S Br N\n4 16 4 16\ndirect\n0.136738 0.421791 0.168116 Cu\n0.863263 0.578209 0.831884 Cu\n0.363262 0.578209 0.668116 Cu\n0.636738 0.421792 0.331884 Cu\n0.974790 0.698051 0.082212 S\n0.889094 0.767120 0.386516 S\n0.304306 0.004570 0.620825 S\n0.260650 0.144311 0.416448 S\n0.195694 0.995431 0.120825 S\n0.025211 0.301950 0.917788 S\n0.474789 0.698051 0.417788 S\n0.804306 0.004570 0.879174 S\n0.610907 0.232881 0.886516 S\n0.695695 0.995431 0.379175 S\n0.110907 0.232881 0.613483 S\n0.525211 0.301950 0.582212 S\n0.739351 0.855690 0.583551 S\n0.389093 0.767120 0.113483 S\n0.760651 0.144311 0.083551 S\n0.239350 0.855690 0.916448 S\n0.975688 0.389541 0.352966 Br\n0.475688 0.389541 0.147034 Br\n0.024313 0.610460 0.647034 Br\n0.524313 0.610460 0.852966 Br\n0.367421 0.922432 0.171553 N\n0.132580 0.077568 0.671553 N\n0.230537 0.008163 0.983734 N\n0.025491 0.727914 0.945181 N\n0.166265 0.642867 0.130624 N\n0.974510 0.272087 0.054819 N\n0.666266 0.642867 0.369376 N\n0.269464 0.991838 0.483734 N\n0.867421 0.922433 0.328446 N\n0.333735 0.357133 0.630624 N\n0.730537 0.008163 0.516266 N\n0.525491 0.727914 0.554819 N\n0.769464 0.991838 0.016266 N\n0.474509 0.272087 0.445181 N\n0.833735 0.357134 0.869376 N\n0.632580 0.077568 0.828446 N\n",
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{
"id": "jvasp-29453",
"created_at": "2022-09-04T14:37:03.053809Z",
"updated_at": "2022-09-04T14:37:03.053825Z",
"structure_string": "In4 Te4 Cl4 O12\n1.0\n6.931919 0.000000 0.000000\n0.000000 6.990264 -1.648401\n0.000000 -0.012329 8.350499\nIn Te Cl O\n4 4 4 12\ndirect\n0.249848 0.201841 0.321583 In\n0.750152 0.798158 0.678417 In\n0.749848 0.298159 0.678417 In\n0.250152 0.701841 0.321583 In\n0.268188 0.056556 0.708285 Te\n0.768188 0.443443 0.291715 Te\n0.231812 0.556556 0.708285 Te\n0.731812 0.943443 0.291715 Te\n0.206866 0.888473 0.089765 Cl\n0.793134 0.111526 0.910235 Cl\n0.293134 0.388473 0.089765 Cl\n0.706866 0.611526 0.910235 Cl\n0.716401 0.507624 0.527799 O\n0.216401 0.992375 0.472201 O\n0.555226 0.743373 0.314814 O\n0.944775 0.243373 0.314814 O\n0.445237 0.845204 0.689864 O\n0.054763 0.345204 0.689864 O\n0.945238 0.654795 0.310136 O\n0.554763 0.154795 0.310136 O\n0.444775 0.256626 0.685186 O\n0.283599 0.492376 0.472201 O\n0.783599 0.007624 0.527799 O\n0.055226 0.756626 0.685186 O\n",
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{
"id": "jvasp-58924",
"created_at": "2022-09-04T14:37:03.299280Z",
"updated_at": "2022-09-04T14:37:03.299302Z",
"structure_string": "P8 Se20\n1.0\n0.000000 5.759207 0.007654\n20.371851 0.000000 0.000000\n0.000000 -2.789415 -6.420276\nP Se\n8 20\ndirect\n0.727064 0.666108 0.731745 P\n0.772938 0.166108 0.268257 P\n0.272938 0.333892 0.268256 P\n0.227064 0.833892 0.731745 P\n0.298833 0.545906 0.723934 P\n0.201169 0.045906 0.276067 P\n0.701169 0.454094 0.276067 P\n0.798833 0.954094 0.723935 P\n0.844292 0.895066 0.015024 Se\n0.634245 0.692429 0.012433 Se\n0.865758 0.192429 0.987569 Se\n0.800616 0.053197 0.267733 Se\n0.134244 0.807571 0.012432 Se\n0.699386 0.553197 0.732269 Se\n0.655711 0.395066 0.984978 Se\n0.365757 0.307571 0.987569 Se\n0.155710 0.104934 0.984978 Se\n0.430891 0.106621 0.565369 Se\n0.569111 0.893379 0.434632 Se\n0.930891 0.393379 0.565370 Se\n0.300616 0.446803 0.267732 Se\n0.069111 0.606621 0.434632 Se\n0.867133 0.806784 0.445300 Se\n0.632869 0.306784 0.554702 Se\n0.132869 0.193216 0.554702 Se\n0.367133 0.693216 0.445299 Se\n0.344291 0.604934 0.015023 Se\n0.199386 0.946803 0.732269 Se\n",
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{
"id": "jvasp-30355",
"created_at": "2022-09-04T14:37:03.071916Z",
"updated_at": "2022-09-04T14:37:03.071942Z",
"structure_string": "Cr4 Bi4 O16\n1.0\n6.896486 0.000000 -0.056412\n0.000000 7.235033 0.000000\n-1.745640 0.000000 6.595006\nCr Bi O\n4 4 16\ndirect\n0.202011 0.162657 0.892740 Cr\n0.297990 0.662657 0.607262 Cr\n0.702011 0.337342 0.392740 Cr\n0.797990 0.837342 0.107261 Cr\n0.213824 0.144727 0.424117 Bi\n0.286176 0.644727 0.075884 Bi\n0.713825 0.355273 0.924117 Bi\n0.786176 0.855273 0.575884 Bi\n0.891065 0.289954 0.275407 O\n0.745786 0.506852 0.569186 O\n0.608936 0.789954 0.224594 O\n0.754216 0.006853 0.930816 O\n0.612869 0.146265 0.480038 O\n0.529664 0.397647 0.164274 O\n0.470337 0.602353 0.835727 O\n0.254215 0.493147 0.430815 O\n0.245785 0.993147 0.069186 O\n0.391065 0.210046 0.775408 O\n0.887132 0.646265 0.019963 O\n0.108936 0.710045 0.724594 O\n0.112869 0.353735 0.980038 O\n0.029664 0.102353 0.664274 O\n0.387132 0.853735 0.519963 O\n0.970337 0.897647 0.335727 O\n",
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{
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"structure_string": "Li4 Ni4 O4 F8\n1.0\n0.000000 4.887302 0.008049\n4.845479 0.000000 0.000000\n0.000000 -4.636660 -8.204209\nLi Ni O F\n4 4 4 8\ndirect\n0.274503 0.969077 0.242251 Li\n0.725497 0.469077 0.257749 Li\n0.274503 0.530923 0.742251 Li\n0.725497 0.030923 0.757749 Li\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.935726 0.107180 0.037944 O\n0.064274 0.607180 0.462056 O\n0.935726 0.392820 0.537944 O\n0.064274 0.892820 0.962056 O\n0.638449 0.410694 0.741220 F\n0.733028 0.857970 0.587799 F\n0.266972 0.357970 0.912201 F\n0.361550 0.910694 0.758780 F\n0.638449 0.089306 0.241220 F\n0.733028 0.642031 0.087799 F\n0.266972 0.142031 0.412201 F\n0.361550 0.589306 0.258780 F\n",
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"created_at": "2022-09-04T14:37:03.321965Z",
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"structure_string": "Rb8 C4 O12\n1.0\n0.000000 5.899613 0.162286\n10.220514 0.000000 0.000000\n0.000000 -0.964407 -7.065241\nRb C O\n8 4 12\ndirect\n0.265146 0.265166 0.030433 Rb\n0.734853 0.765166 0.469566 Rb\n0.734853 0.734834 0.969566 Rb\n0.265146 0.234834 0.530433 Rb\n0.240624 0.918050 0.208327 Rb\n0.759375 0.418051 0.291672 Rb\n0.759375 0.081949 0.791672 Rb\n0.240624 0.581949 0.708327 Rb\n0.754498 0.417373 0.749097 C\n0.754498 0.082627 0.249097 C\n0.245501 0.582627 0.250902 C\n0.245501 0.917373 0.750902 C\n0.735140 0.538003 0.688930 O\n0.068362 0.848487 0.779839 O\n0.931637 0.348487 0.720160 O\n0.931637 0.151513 0.220160 O\n0.068362 0.651512 0.279839 O\n0.402662 0.865907 0.665228 O\n0.402663 0.634093 0.165228 O\n0.597336 0.134093 0.334771 O\n0.597336 0.365907 0.834771 O\n0.264859 0.461997 0.311070 O\n0.735140 0.961996 0.188930 O\n0.264859 0.038003 0.811070 O\n",
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{
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"created_at": "2022-09-04T14:37:03.454838Z",
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"structure_string": "Li4 Fe4 S6\n1.0\n0.000000 6.071346 0.045892\n6.170311 0.000000 0.000000\n0.000000 -3.021808 -6.601425\nLi Fe S\n4 4 6\ndirect\n0.765607 0.395074 0.358744 Li\n0.734394 0.895074 0.641256 Li\n0.265606 0.104926 0.358744 Li\n0.234393 0.604926 0.641255 Li\n0.147742 0.640178 0.021732 Fe\n0.647743 0.859821 0.021732 Fe\n0.352258 0.140178 0.978268 Fe\n0.852258 0.359822 0.978268 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.638991 0.020014 0.303199 S\n0.861010 0.520014 0.696801 S\n0.138990 0.479986 0.303198 S\n0.361009 0.979986 0.696801 S\n",
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{
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"created_at": "2022-09-04T14:37:03.818157Z",
"updated_at": "2022-09-04T14:37:03.818183Z",
"structure_string": "In4 I12\n1.0\n6.041749 0.000000 0.000000\n0.000000 9.404530 -2.982460\n0.000000 0.002737 12.175128\nIn I\n4 12\ndirect\n0.001879 0.790684 0.948629 In\n-0.001879 0.209316 0.051371 In\n0.498121 0.790684 0.448629 In\n0.501879 0.209317 0.551371 In\n0.783686 0.337455 0.723353 I\n0.255579 0.000614 0.624961 I\n0.776261 0.658069 0.555994 I\n0.283686 0.662545 0.776647 I\n0.716314 0.337455 0.223353 I\n0.744421 -0.000614 0.375039 I\n0.276261 0.341932 0.944007 I\n0.755579 -0.000613 0.875039 I\n0.723739 0.658069 0.055994 I\n0.216314 0.662545 0.276647 I\n0.223739 0.341931 0.444006 I\n0.244421 0.000614 0.124961 I\n",
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{
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"created_at": "2022-09-04T14:37:04.106652Z",
"updated_at": "2022-09-04T14:37:04.106668Z",
"structure_string": "Ca4 Ni2 Ir2 O12\n1.0\n0.000000 5.309356 -0.000714\n5.551116 0.000000 0.000000\n0.000000 -5.287080 -7.562026\nCa Ni Ir O\n4 2 2 12\ndirect\n0.231723 0.936248 0.249009 Ca\n0.768277 0.436247 0.250991 Ca\n0.231724 0.563753 0.749009 Ca\n0.768277 0.063753 0.750991 Ca\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.145206 0.799158 0.950023 O\n0.255261 0.300527 0.949863 O\n0.854795 0.299157 0.549977 O\n0.653615 0.029393 0.252602 O\n0.346386 0.970608 0.747398 O\n0.854795 0.200843 0.049977 O\n0.744740 0.699474 0.050137 O\n0.255261 0.199474 0.449863 O\n0.744740 0.800527 0.550137 O\n0.653615 0.470608 0.752603 O\n0.145205 0.700844 0.450022 O\n0.346385 0.529393 0.247397 O\n",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.116672534,
"spacegroup": 14
},
{
"id": "jvasp-49183",
"created_at": "2022-09-04T14:37:04.382625Z",
"updated_at": "2022-09-04T14:37:04.382648Z",
"structure_string": "Cd6 Te2 O12\n1.0\n0.000000 5.574690 0.000425\n5.708141 0.000000 0.000000\n0.000000 -5.553536 -8.155908\nCd Te O\n6 2 12\ndirect\n0.751567 0.455632 0.741304 Cd\n0.248432 0.955632 0.758697 Cd\n0.248433 0.544367 0.258697 Cd\n0.751568 0.044367 0.241304 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.658401 0.424327 0.277489 O\n0.341599 0.924327 0.222512 O\n0.758651 0.824481 0.049879 O\n0.241350 0.324481 0.450121 O\n0.241350 0.175519 0.950121 O\n0.915885 0.280741 0.081615 O\n0.084115 0.719259 0.918386 O\n0.915885 0.219259 0.581615 O\n0.658401 0.075673 0.777489 O\n0.084115 0.780741 0.418386 O\n0.758650 0.675519 0.549880 O\n0.341599 0.575673 0.722512 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Te",
"O"
],
"chemical_system": "Cd-O-Te",
"density": 7.177028626941284,
"density_atomic": 0.0770663532349164,
"volume": 259.5166263938205,
"volume_molar": 7.814228268519591,
"formula_full": "Cd6 Te2 O12",
"formula_reduced": "Cd3TeO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 1.0362538016666665,
"spacegroup": 14
}
]
}