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{
"id": "jvasp-98093",
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"structure_string": "Tb4 Ge6 Pt18\n1.0\n7.248510 0.012421 -2.999538\n-4.237618 6.601376 -0.052221\n-0.021544 -0.026212 10.099839\nTb Ge Pt\n4 6 18\ndirect\n0.497036 0.584711 0.251002 Tb\n0.502964 0.415290 0.748999 Tb\n0.166291 0.753966 0.751002 Tb\n0.833709 0.246035 0.248998 Tb\n0.000000 0.000000 0.500000 Ge\n0.320347 0.637247 0.502900 Ge\n0.365653 0.182553 0.002899 Ge\n0.634348 0.817447 0.997101 Ge\n0.679654 0.362754 0.497101 Ge\n0.000000 0.500000 0.000000 Ge\n0.825664 0.295021 0.740316 Pt\n0.615372 0.865372 0.750000 Pt\n0.943857 0.794296 0.921859 Pt\n0.054705 0.085347 0.759684 Pt\n0.720616 0.695296 0.580325 Pt\n0.943361 0.640491 0.421624 Pt\n0.372437 0.021997 0.578141 Pt\n0.174337 0.704980 0.259684 Pt\n0.945296 0.914654 0.240316 Pt\n0.385029 0.859709 0.080325 Pt\n0.056144 0.205705 0.078141 Pt\n0.279384 0.304705 0.419675 Pt\n0.056640 0.359510 0.578376 Pt\n0.614971 0.140291 0.919675 Pt\n0.281134 0.478264 0.921624 Pt\n0.384629 0.134629 0.250000 Pt\n0.718866 0.521737 0.078376 Pt\n0.627564 0.978003 0.421859 Pt\n",
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"updated_at": "2022-09-04T14:38:07.995033Z",
"structure_string": "Lu12 O8 F20\n1.0\n5.223608 -0.000000 0.000000\n0.000000 5.504654 0.000000\n0.000000 0.000000 16.805387\nLu O F\n12 8 20\ndirect\n0.538656 0.173535 0.902840 Lu\n0.038656 0.326464 0.097160 Lu\n0.961345 0.673535 0.597160 Lu\n0.461344 0.826464 0.402840 Lu\n0.461344 0.826464 0.097160 Lu\n0.961345 0.673535 0.902840 Lu\n0.038656 0.326464 0.402840 Lu\n0.538656 0.173535 0.597160 Lu\n0.956700 0.239298 0.750000 Lu\n0.456700 0.260702 0.250000 Lu\n0.543301 0.739298 0.750000 Lu\n0.043300 0.760701 0.250000 Lu\n0.299264 0.537002 0.168476 O\n0.799264 0.962997 0.831524 O\n0.799264 0.962997 0.668476 O\n0.200737 0.037003 0.331524 O\n0.700737 0.462997 0.831524 O\n0.200737 0.037003 0.168476 O\n0.700737 0.462997 0.668476 O\n0.299264 0.537002 0.331524 O\n0.217213 0.615889 0.486278 F\n0.717213 0.884110 0.513722 F\n0.717213 0.884110 0.986278 F\n0.217213 0.615889 0.013722 F\n0.782788 0.384110 0.513722 F\n0.282787 0.115889 0.486278 F\n0.641669 0.888703 0.250000 F\n0.358331 0.111296 0.750000 F\n0.858331 0.388703 0.250000 F\n0.673653 0.163917 0.374618 F\n0.326348 0.836082 0.874618 F\n0.141669 0.611296 0.750000 F\n0.826348 0.663917 0.125382 F\n0.173652 0.336082 0.874618 F\n0.673653 0.163917 0.125382 F\n0.326348 0.836082 0.625383 F\n0.826348 0.663917 0.374618 F\n0.782788 0.384110 0.986278 F\n0.173652 0.336082 0.625383 F\n0.282787 0.115889 0.013722 F\n",
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{
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"created_at": "2022-09-04T14:37:58.249404Z",
"updated_at": "2022-09-04T14:37:58.249432Z",
"structure_string": "Pr6 Cd4 Pd13\n1.0\n8.073179 -0.000000 -2.854300\n-4.036589 6.991577 -2.854300\n-0.000000 -0.000000 8.562899\nPr Cd Pd\n6 4 13\ndirect\n0.301851 0.000000 0.301851 Pr\n0.698149 0.000000 0.698149 Pr\n0.301851 0.301851 0.000000 Pr\n0.000000 0.698150 0.698149 Pr\n0.698149 0.698150 0.000000 Pr\n0.000000 0.301851 0.301851 Pr\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.659956 0.340044 0.000000 Pd\n0.319911 0.659956 0.659956 Pd\n0.340044 0.000000 0.659956 Pd\n0.680089 0.340044 0.340044 Pd\n0.340044 0.340044 0.680089 Pd\n0.659956 0.000000 0.340044 Pd\n0.659956 0.659956 0.319912 Pd\n0.659956 0.319912 0.659956 Pd\n0.340044 0.659956 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.340044 0.659956 Pd\n0.340044 0.680089 0.340044 Pd\n0.000000 0.659956 0.340044 Pd\n",
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{
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"created_at": "2022-09-04T14:38:50.929880Z",
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"structure_string": "Tb8 P8 S8\n1.0\n5.355660 -0.000000 0.000000\n0.000000 5.385662 0.000000\n0.000000 -0.000000 16.762190\nTb P S\n8 8 8\ndirect\n0.250000 0.484521 0.361913 Tb\n0.250000 0.984521 0.138087 Tb\n0.750000 0.515478 0.638087 Tb\n0.750000 0.015479 0.861913 Tb\n0.250000 0.014411 0.646317 Tb\n0.250000 0.514411 0.853683 Tb\n0.750000 0.985589 0.353683 Tb\n0.750000 0.485589 0.146317 Tb\n0.036355 0.792143 0.502467 P\n0.463645 0.292143 0.997533 P\n0.536355 0.207857 0.497533 P\n0.963645 0.707856 0.002467 P\n0.963645 0.207857 0.497533 P\n0.536355 0.707856 0.002467 P\n0.463645 0.792143 0.502467 P\n0.036355 0.292143 0.997533 P\n0.250000 0.485712 0.189182 S\n0.250000 0.985712 0.310818 S\n0.750000 0.514288 0.810818 S\n0.750000 0.014288 0.689182 S\n0.250000 0.011023 0.815760 S\n0.250000 0.511023 0.684240 S\n0.750000 0.988976 0.184240 S\n0.750000 0.488976 0.315760 S\n",
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{
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"created_at": "2022-09-04T14:37:48.892451Z",
"updated_at": "2022-09-04T14:37:48.892485Z",
"structure_string": "Zr4 Pb4 S12\n1.0\n3.803540 -0.000000 0.000000\n-0.000000 9.113608 0.000000\n0.000000 0.000000 13.947818\nZr Pb S\n4 4 12\ndirect\n0.750000 0.831927 0.951182 Zr\n0.250000 0.168073 0.048818 Zr\n0.750000 0.331927 0.548818 Zr\n0.250000 0.668073 0.451182 Zr\n0.750000 0.484750 0.174584 Pb\n0.750000 0.984750 0.325416 Pb\n0.250000 0.015251 0.674584 Pb\n0.250000 0.515251 0.825416 Pb\n0.250000 0.773182 0.283760 S\n0.750000 0.226818 0.716240 S\n0.250000 0.509005 0.605628 S\n0.750000 0.832198 0.512572 S\n0.250000 0.167802 0.487429 S\n0.750000 0.332198 0.987429 S\n0.250000 0.667802 0.012571 S\n0.750000 0.990996 0.105628 S\n0.250000 0.009005 0.894372 S\n0.750000 0.490995 0.394372 S\n0.750000 0.726819 0.783760 S\n0.250000 0.273182 0.216240 S\n",
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{
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"created_at": "2022-09-04T14:35:44.934183Z",
"updated_at": "2022-09-04T14:35:44.934208Z",
"structure_string": "Sn8 S12\n1.0\n3.821539 -0.000000 0.000000\n0.000000 8.992395 0.000000\n0.000000 0.000000 14.072419\nSn S\n8 12\ndirect\n0.250000 0.012893 0.330709 Sn\n0.250000 0.512893 0.169291 Sn\n0.750000 0.487107 0.830709 Sn\n0.250000 0.666284 0.551308 Sn\n0.750000 0.333716 0.448692 Sn\n0.250000 0.166284 0.948692 Sn\n0.750000 0.833717 0.051308 Sn\n0.750000 0.987107 0.669291 Sn\n0.250000 0.788892 0.713308 S\n0.750000 0.211109 0.286693 S\n0.750000 0.982406 0.892386 S\n0.250000 0.159890 0.506420 S\n0.750000 0.840111 0.493581 S\n0.250000 0.659890 0.993581 S\n0.750000 0.340110 0.006420 S\n0.250000 0.517594 0.392386 S\n0.750000 0.482406 0.607614 S\n0.250000 0.017594 0.107614 S\n0.750000 0.711109 0.213307 S\n0.250000 0.288892 0.786693 S\n",
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{
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"structure_string": "Rb6 Mg2\n1.0\n8.925743 -0.000000 0.000000\n-4.462871 7.729920 0.000000\n-0.000000 -0.000000 7.009708\nRb Mg\n6 2\ndirect\n0.175518 0.351036 0.250000 Rb\n0.175518 0.824482 0.250000 Rb\n0.648963 0.824482 0.250000 Rb\n0.351036 0.175518 0.750000 Rb\n0.824482 0.175518 0.750000 Rb\n0.824482 0.648964 0.750000 Rb\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
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{
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"structure_string": "Ca8 Cl12 O2\n1.0\n4.521171 -7.830898 0.000000\n4.521171 7.830898 -0.000000\n0.000000 -0.000000 6.830670\nCa Cl O\n8 12 2\ndirect\n0.802138 0.197862 0.500527 Ca\n0.197862 0.395725 0.000527 Ca\n0.604275 0.802138 0.000527 Ca\n0.395725 0.197862 0.500527 Ca\n0.802138 0.604275 0.500527 Ca\n0.197862 0.802138 0.000527 Ca\n0.666667 0.333333 0.072033 Ca\n0.333333 0.666667 0.572033 Ca\n0.536066 0.463933 0.791557 Cl\n0.463933 0.927868 0.291557 Cl\n0.072132 0.536066 0.291557 Cl\n0.927868 0.463933 0.791557 Cl\n0.536066 0.072132 0.791557 Cl\n0.463933 0.536066 0.291557 Cl\n0.727070 0.863535 0.615261 Cl\n0.863535 0.727070 0.115261 Cl\n0.272930 0.136465 0.115261 Cl\n0.136465 0.272930 0.615261 Cl\n0.863535 0.136465 0.115261 Cl\n0.136465 0.863535 0.615261 Cl\n0.666667 0.333333 0.394441 O\n0.333333 0.666667 0.894441 O\n",
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{
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"created_at": "2022-09-04T14:37:27.978081Z",
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"structure_string": "Ho6 Cu2 Ge2 S14\n1.0\n4.894176 -8.476961 -0.000000\n4.894176 8.476961 0.000000\n-0.000000 -0.000000 5.830371\nHo Cu Ge S\n6 2 2 14\ndirect\n0.641447 0.778776 0.750632 Ho\n0.221225 0.862671 0.750632 Ho\n0.137329 0.358554 0.750632 Ho\n0.862671 0.641447 0.250632 Ho\n0.778776 0.137329 0.250632 Ho\n0.358554 0.221225 0.250632 Ho\n0.000000 0.000000 0.682276 Cu\n0.000000 0.000000 0.182276 Cu\n0.666667 0.333333 0.830295 Ge\n0.333333 0.666667 0.330295 Ge\n0.479686 0.905037 0.493760 S\n0.262250 0.158131 0.705901 S\n0.895883 0.737751 0.705901 S\n0.905037 0.425351 0.993760 S\n0.520314 0.094964 0.993760 S\n0.104118 0.262250 0.205902 S\n0.841869 0.104118 0.705901 S\n0.425351 0.520315 0.493760 S\n0.737750 0.841869 0.205902 S\n0.666667 0.333333 0.450750 S\n0.333333 0.666667 0.950750 S\n0.158132 0.895882 0.205902 S\n0.574650 0.479686 0.993760 S\n0.094964 0.574649 0.493760 S\n",
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{
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"created_at": "2022-09-04T14:36:04.734646Z",
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"structure_string": "Rb8 Mg4 H16\n1.0\n14.010305 0.000000 0.000000\n0.000000 5.895147 0.000000\n0.000000 -0.000000 5.857441\nRb Mg H\n8 4 16\ndirect\n0.104492 0.000526 0.250000 Rb\n0.604492 0.499474 0.250000 Rb\n0.895507 -0.000526 0.750000 Rb\n0.395507 0.500526 0.750000 Rb\n0.395530 0.000588 0.250000 Rb\n0.895530 0.499412 0.250000 Rb\n0.604470 -0.000588 0.750000 Rb\n0.104470 0.500589 0.750000 Rb\n0.750006 0.499362 0.750000 Mg\n0.250006 0.000638 0.750000 Mg\n0.249994 0.500639 0.250000 Mg\n0.749993 -0.000638 0.250000 Mg\n0.749964 0.749321 0.499972 H\n0.249964 0.750680 0.000028 H\n0.749964 0.749321 0.000028 H\n0.249964 0.750680 0.499972 H\n0.250036 0.250679 0.500028 H\n0.750035 0.249321 -0.000028 H\n0.607712 0.499304 0.750000 H\n0.107702 0.500548 0.250000 H\n0.392288 0.500697 0.250000 H\n0.892288 0.999304 0.250000 H\n0.892298 0.499453 0.750000 H\n0.392298 0.000547 0.750000 H\n0.750035 0.249321 0.500028 H\n0.607702 -0.000547 0.250000 H\n0.107712 0.000696 0.750000 H\n0.250036 0.250679 -0.000028 H\n",
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{
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"created_at": "2022-09-04T14:37:19.361628Z",
"updated_at": "2022-09-04T14:37:19.361658Z",
"structure_string": "P2 I2 Cl12\n1.0\n9.317981 0.000000 0.000000\n0.000000 9.317981 -0.000000\n0.000000 -0.000000 5.573194\nP I Cl\n2 2 12\ndirect\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.000000 0.500000 0.167896 I\n0.500000 0.000000 0.832104 I\n0.303383 0.803383 0.836153 Cl\n0.085939 0.145240 0.713560 Cl\n0.196617 0.303383 0.163846 Cl\n0.696617 0.196617 0.836153 Cl\n0.354760 0.414061 0.713560 Cl\n0.803383 0.696617 0.163846 Cl\n0.585939 0.354760 0.286440 Cl\n0.145240 0.914061 0.286440 Cl\n0.414061 0.645240 0.286440 Cl\n0.645240 0.585939 0.713560 Cl\n0.854760 0.085939 0.286440 Cl\n0.914061 0.854760 0.713560 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"P",
"I",
"Cl"
],
"chemical_system": "Cl-I-P",
"density": 2.5435032124877126,
"density_atomic": 0.03306527816916722,
"volume": 483.8912867492436,
"volume_molar": 18.212884008384172,
"formula_full": "P2 I2 Cl12",
"formula_reduced": "PICl6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.4139770224999999,
"spacegroup": 113
}
]
}