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"structure_string": "Ca6 Co4 O12\n1.0\n6.245443 0.036080 -0.243791\n-0.254895 6.240344 -0.243791\n0.034436 0.036080 6.250104\nCa Co O\n6 4 12\ndirect\n0.750000 0.379512 0.120488 Ca\n0.120489 0.750000 0.379512 Ca\n0.379513 0.120488 0.750000 Ca\n0.879512 0.250000 0.620488 Ca\n0.250001 0.620488 0.879512 Ca\n0.620488 0.879512 0.250000 Ca\n0.750001 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.085873 0.291974 0.969231 O\n0.791974 0.585872 0.469232 O\n0.530768 0.208026 0.414128 O\n0.414129 0.530768 0.208026 O\n0.208027 0.414128 0.530768 O\n0.708027 0.030768 0.914128 O\n0.914128 0.708026 0.030768 O\n0.030769 0.914128 0.708026 O\n0.469233 0.791973 0.585872 O\n0.585872 0.469232 0.791973 O\n0.969232 0.085872 0.291974 O\n0.291974 0.969231 0.085872 O\n",
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{
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"structure_string": "Tl8 Cd2 I12\n1.0\n9.233272 -0.000000 0.000000\n0.000000 9.233272 -0.000000\n0.000000 0.000000 9.684566\nTl Cd I\n8 2 12\ndirect\n0.148337 0.351663 0.250000 Tl\n0.851663 0.648337 0.750000 Tl\n0.148337 0.351663 0.750000 Tl\n0.351663 0.851663 0.250000 Tl\n0.351663 0.851663 0.750000 Tl\n0.851663 0.648337 0.250000 Tl\n0.648337 0.148337 0.250000 Tl\n0.648337 0.148337 0.750000 Tl\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.314542 0.138629 0.000000 I\n0.500000 0.500000 0.204970 I\n0.638629 0.814542 0.500000 I\n0.361371 0.185458 0.500000 I\n0.185458 0.638629 0.500000 I\n0.814542 0.361371 0.500000 I\n0.138629 0.685457 0.000000 I\n0.000000 0.000000 0.704970 I\n0.000000 0.000000 0.295031 I\n0.861371 0.314542 0.000000 I\n0.685457 0.861371 0.000000 I\n0.500000 0.500000 0.795031 I\n",
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"updated_at": "2022-09-04T14:37:41.738729Z",
"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
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{
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"updated_at": "2022-09-04T14:37:42.070594Z",
"structure_string": "Nd6 Ir2 O14\n1.0\n6.646559 -0.025350 0.000000\n-2.440151 6.182478 0.000000\n0.000000 -0.000000 7.569345\nNd Ir O\n6 2 14\ndirect\n0.529453 0.085786 0.250000 Nd\n0.470548 0.914214 0.750000 Nd\n0.085786 0.529453 0.250000 Nd\n0.914214 0.470548 0.750000 Nd\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.439573 0.186873 0.540969 O\n0.560427 0.813127 0.040969 O\n0.813127 0.560427 0.040969 O\n0.590797 0.590797 0.750000 O\n0.439573 0.186873 0.959030 O\n0.813127 0.560427 0.459030 O\n0.186873 0.439573 0.959030 O\n0.158695 0.895784 0.250000 O\n0.841305 0.104217 0.750000 O\n0.895784 0.158695 0.250000 O\n0.104217 0.841305 0.750000 O\n0.409204 0.409203 0.250000 O\n0.560427 0.813127 0.459030 O\n0.186873 0.439573 0.540969 O\n",
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{
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"created_at": "2022-09-04T14:37:40.063999Z",
"updated_at": "2022-09-04T14:37:40.064035Z",
"structure_string": "Ta6 Te2 I14\n1.0\n3.827041 -6.628628 0.000000\n3.827041 6.628628 0.000000\n0.000000 0.000000 14.080248\nTa Te I\n6 2 14\ndirect\n0.130506 0.869494 0.750105 Ta\n0.261013 0.130506 0.250105 Ta\n0.869494 0.738987 0.250105 Ta\n0.130506 0.261013 0.750105 Ta\n0.738987 0.869494 0.750105 Ta\n0.869494 0.130506 0.250105 Ta\n0.000000 0.000000 0.900395 Te\n0.000000 0.000000 0.400395 Te\n0.830582 0.661164 0.618117 I\n0.169418 0.338836 0.118117 I\n0.661164 0.830582 0.118117 I\n0.830582 0.169418 0.618117 I\n0.666667 0.333333 0.144786 I\n0.333333 0.666667 0.644786 I\n0.996470 0.498234 0.859617 I\n0.003530 0.501765 0.359617 I\n0.498234 0.501765 0.359617 I\n0.338836 0.169418 0.618117 I\n0.501765 0.003530 0.859617 I\n0.498234 0.996470 0.359617 I\n0.501765 0.498234 0.859617 I\n0.169418 0.830582 0.118117 I\n",
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{
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"created_at": "2022-09-04T14:37:43.024220Z",
"updated_at": "2022-09-04T14:37:43.024247Z",
"structure_string": "Sr2 Li2 B6 S12\n1.0\n7.142332 0.039644 3.081928\n1.868619 7.309193 4.278039\n0.012839 0.000381 8.672802\nSr Li B S\n2 2 6 12\ndirect\n0.974407 0.137810 0.380924 Sr\n0.474407 0.380923 0.137811 Sr\n0.936572 0.489188 0.705990 Li\n0.436572 0.705989 0.489189 Li\n0.943400 0.014105 0.026579 B\n0.041942 0.758489 0.839157 B\n0.541942 0.839156 0.758489 B\n0.023163 0.604587 0.248433 B\n0.443400 0.026578 0.014106 B\n0.523163 0.248433 0.604587 B\n0.436439 0.253671 0.829846 S\n0.936439 0.829845 0.253673 S\n0.076276 0.731811 0.637709 S\n0.087594 0.403698 0.441286 S\n0.563478 0.052639 0.555141 S\n0.587594 0.441286 0.403698 S\n0.063478 0.555141 0.052640 S\n0.576276 0.637709 0.731811 S\n0.992843 0.992310 0.813490 S\n0.492843 0.813489 0.992311 S\n0.405377 0.017022 0.236252 S\n0.905377 0.236252 0.017023 S\n",
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{
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"created_at": "2022-09-04T14:37:43.028229Z",
"updated_at": "2022-09-04T14:37:43.028250Z",
"structure_string": "Dy2 Al14 Au6\n1.0\n7.105064 -0.009646 4.554839\n2.485587 6.656116 4.554839\n-0.013920 -0.009646 8.439686\nDy Al Au\n2 14 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.647501 0.430644 0.831855 Al\n0.168146 0.352499 0.569356 Al\n0.331855 0.930645 0.147501 Al\n0.930645 0.147500 0.331855 Al\n0.750000 0.750000 0.750001 Al\n0.250000 0.250000 0.250000 Al\n0.147501 0.331854 0.930645 Al\n0.352499 0.569355 0.168146 Al\n0.852499 0.668145 0.069356 Al\n0.069355 0.852500 0.668146 Al\n0.668145 0.069354 0.852500 Al\n0.831854 0.647500 0.430645 Al\n0.430645 0.831854 0.647501 Al\n0.569355 0.168145 0.352500 Al\n0.250000 0.573951 0.926049 Au\n0.073952 0.750000 0.426048 Au\n0.750000 0.426048 0.073952 Au\n0.426048 0.073951 0.750001 Au\n0.926048 0.249999 0.573952 Au\n0.573952 0.926048 0.250000 Au\n",
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"created_at": "2022-09-04T14:38:03.371784Z",
"updated_at": "2022-09-04T14:38:03.371815Z",
"structure_string": "Zn2 P4 H8 O8\n1.0\n6.476849 0.000000 0.000000\n0.000000 5.409727 0.000000\n0.000000 0.000000 7.301069\nZn P H O\n2 4 8 8\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.250000 0.000000 0.853165 P\n0.750000 0.000000 0.146835 P\n0.250000 0.500000 0.380683 P\n0.750000 0.500000 0.619317 P\n0.250000 0.707143 0.499589 H\n0.750000 0.707143 0.500411 H\n0.750000 0.292857 0.500411 H\n0.250000 0.292857 0.499589 H\n0.074983 0.000000 0.736968 H\n0.574983 0.000000 0.263032 H\n0.425017 0.000000 0.736968 H\n0.925017 0.000000 0.263032 H\n0.047881 0.500000 0.273496 O\n0.250000 0.761762 0.966504 O\n0.750000 0.761762 0.033496 O\n0.750000 0.238238 0.033496 O\n0.250000 0.238238 0.966504 O\n0.452119 0.500000 0.273496 O\n0.547881 0.500000 0.726504 O\n0.952119 0.500000 0.726504 O\n",
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"structure_string": "Y4 Si4 O14\n1.0\n0.000000 5.103930 0.003086\n8.078706 0.000000 0.000000\n0.000000 -2.189653 -7.076544\nY Si O\n4 4 14\ndirect\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.499999 Y\n0.500000 0.500000 0.499999 Y\n0.473135 0.250000 0.893487 Si\n0.100992 0.750000 0.681313 Si\n0.526865 0.750000 0.106512 Si\n0.899008 0.250000 0.318686 Si\n0.465470 0.578536 0.202162 O\n0.921849 0.581158 0.669668 O\n0.534530 0.078536 0.797837 O\n0.817774 0.750000 0.057381 O\n0.319350 0.750000 0.559517 O\n0.921849 0.918843 0.669668 O\n0.078152 0.418843 0.330331 O\n0.465470 0.921464 0.202162 O\n0.680650 0.250000 0.440482 O\n0.078152 0.081157 0.330331 O\n0.182226 0.250000 0.942617 O\n0.742511 0.250000 0.085776 O\n0.257489 0.750000 0.914223 O\n0.534530 0.421464 0.797837 O\n",
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{
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"created_at": "2022-09-04T14:38:03.653625Z",
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"structure_string": "Sb8 Br4 O10\n1.0\n5.181829 0.000000 0.000000\n0.000000 6.577290 -0.879948\n0.000000 0.095104 13.656607\nSb Br O\n8 4 10\ndirect\n0.778228 0.820878 0.948397 Sb\n0.278227 0.179121 0.551604 Sb\n0.221773 0.179122 0.051603 Sb\n0.721773 0.820878 0.448397 Sb\n0.876046 0.195568 0.797892 Sb\n0.376046 0.804431 0.702108 Sb\n0.123955 0.804432 0.202108 Sb\n0.623955 0.195568 0.297892 Sb\n0.791400 0.503281 0.617932 Br\n0.291400 0.496718 0.882068 Br\n0.208601 0.496718 0.382068 Br\n0.708601 0.503282 0.117932 Br\n0.162569 0.075036 0.709865 O\n0.337431 0.075036 0.209865 O\n0.837431 0.924964 0.290135 O\n0.993457 0.931997 0.082539 O\n0.493457 0.068003 0.417461 O\n0.006543 0.068003 0.917461 O\n0.506544 0.931996 0.582539 O\n0.500000 0.000000 0.000000 O\n0.000000 -0.000000 0.500000 O\n0.662569 0.924963 0.790135 O\n",
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{
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"structure_string": "Na12 Cu2 O8\n1.0\n7.498902 0.000000 -0.000000\n0.000000 7.498902 0.000000\n0.000000 -0.000000 5.296991\nNa Cu O\n12 2 8\ndirect\n0.210444 0.789556 0.500000 Na\n0.289556 0.710444 0.000000 Na\n0.000000 0.500000 0.397363 Na\n0.000000 0.500000 0.897363 Na\n0.289556 0.289556 0.000000 Na\n0.710444 0.289556 0.000000 Na\n0.710444 0.710444 0.000000 Na\n0.210444 0.210444 0.500000 Na\n0.500000 0.000000 0.102637 Na\n0.500000 0.000000 0.602636 Na\n0.789556 0.789556 0.500000 Na\n0.789556 0.210444 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.249815 0.500000 0.664047 O\n0.500000 0.750185 0.335952 O\n0.749815 0.000000 0.835952 O\n0.250185 0.000000 0.835952 O\n0.500000 0.249815 0.335952 O\n0.000000 0.250185 0.164048 O\n0.750185 0.500000 0.664047 O\n0.000000 0.749815 0.164048 O\n",
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"created_at": "2022-09-04T14:37:39.782888Z",
"updated_at": "2022-09-04T14:37:39.782915Z",
"structure_string": "Nb6 Te2 Cl14\n1.0\n3.471672 -6.013112 0.000000\n3.471672 6.013112 0.000000\n0.000000 0.000000 12.655695\nNb Te Cl\n6 2 14\ndirect\n0.053345 0.526673 0.759599 Nb\n0.473327 0.526673 0.759599 Nb\n0.946655 0.473327 0.240401 Nb\n0.526673 0.473327 0.240401 Nb\n0.526673 0.053345 0.240401 Nb\n0.473327 0.946655 0.759599 Nb\n0.333333 0.666667 0.589298 Te\n0.666667 0.333333 0.410702 Te\n0.167324 0.832676 0.885189 Cl\n0.665351 0.832676 0.885189 Cl\n0.333333 0.666667 0.131335 Cl\n0.666667 0.333333 0.868665 Cl\n0.832676 0.167324 0.114811 Cl\n0.334648 0.167324 0.114811 Cl\n0.165312 0.330625 0.342459 Cl\n0.834687 0.165312 0.657540 Cl\n0.834687 0.669375 0.657540 Cl\n0.167324 0.334648 0.885189 Cl\n0.165312 0.834687 0.342459 Cl\n0.669375 0.834687 0.342459 Cl\n0.330625 0.165312 0.657540 Cl\n0.832676 0.665351 0.114811 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Te",
"Cl"
],
"chemical_system": "Cl-Nb-Te",
"density": 4.113658410915396,
"density_atomic": 0.04163597177707919,
"volume": 528.3892523942748,
"volume_molar": 14.4637929726795,
"formula_full": "Nb6 Te2 Cl14",
"formula_reduced": "Nb3TeCl7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 1.8753367671969696,
"spacegroup": 164
}
]
}