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{
"id": "jvasp-119153",
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"structure_string": "Nd3 Ho1 Zr4 O14\n1.0\n6.539802 0.001553 3.770830\n2.179243 6.166029 3.770830\n0.002195 0.001553 7.549051\nNd Ho Zr O\n3 1 4 14\ndirect\n-0.000001 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.499999 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Zr\n0.500000 -0.000000 0.000000 Zr\n-0.000000 -0.000000 0.500000 Zr\n-0.000000 0.500000 0.000000 Zr\n0.086365 0.086365 0.663667 O\n0.663880 0.663880 0.089086 O\n0.663666 0.086365 0.086365 O\n0.089085 0.663880 0.663881 O\n0.336119 0.910914 0.336120 O\n0.913634 0.336333 0.913636 O\n0.910914 0.336119 0.336120 O\n0.336119 0.336119 0.910915 O\n0.336333 0.913635 0.913635 O\n0.086365 0.663666 0.086365 O\n0.620240 0.620241 0.620241 O\n0.379759 0.379759 0.379759 O\n0.913634 0.913635 0.336334 O\n0.663880 0.089085 0.663881 O\n",
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{
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"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
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{
"id": "jvasp-120516",
"created_at": "2022-09-04T14:38:52.485399Z",
"updated_at": "2022-09-04T14:38:52.485423Z",
"structure_string": "Na8 Ca4 Si2 P8\n1.0\n9.094383 -0.012606 0.164673\n-4.506472 7.899347 0.164673\n0.000508 0.000873 6.957960\nNa Ca Si P\n8 4 2 8\ndirect\n0.474266 0.942949 0.389212 Na\n0.942948 0.474265 0.889212 Na\n0.863638 0.719728 0.179357 Na\n0.283481 0.133450 0.227669 Na\n0.850949 0.140505 0.204483 Na\n0.133450 0.283481 0.727669 Na\n0.719728 0.863638 0.679357 Na\n0.140506 0.850950 0.704483 Na\n0.529641 0.479642 0.884918 Ca\n0.528142 0.052940 0.890431 Ca\n0.052941 0.528142 0.390431 Ca\n0.479642 0.529641 0.384918 Ca\n0.662849 0.329929 0.499945 Si\n0.329929 0.662849 -0.000055 Si\n0.390542 0.201528 0.624167 P\n0.659186 0.335169 0.169505 P\n0.335169 0.659186 0.669505 P\n0.201529 0.390542 0.124167 P\n0.610073 0.802864 0.089346 P\n0.201544 0.807099 0.104956 P\n0.802864 0.610073 0.589346 P\n0.807098 0.201543 0.604956 P\n",
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{
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"created_at": "2022-09-04T14:38:52.899538Z",
"updated_at": "2022-09-04T14:38:52.899568Z",
"structure_string": "Li4 Ti3 Fe3 O12\n1.0\n5.547596 0.059972 -1.054120\n-0.414056 5.826395 -1.442928\n0.215964 -0.110993 6.405046\nLi Ti Fe O\n4 3 3 12\ndirect\n0.500000 -0.000000 0.000000 Li\n0.203789 0.649800 0.642318 Li\n0.000000 0.000000 0.000000 Li\n0.796210 0.350200 0.357682 Li\n0.809371 0.834871 0.360904 Ti\n0.500000 0.499999 -0.000000 Ti\n0.190628 0.165128 0.639096 Ti\n0.331421 0.834409 0.334014 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.668578 0.165590 0.665986 Fe\n0.746677 0.264483 0.989786 O\n0.072119 0.608487 0.315972 O\n0.240285 0.266684 0.977663 O\n0.569102 0.593538 0.321797 O\n0.759715 0.733316 0.022337 O\n0.416928 0.929616 0.655641 O\n0.253322 0.735516 0.010214 O\n0.583071 0.070383 0.344359 O\n0.924122 0.943975 0.668412 O\n0.430897 0.406461 0.678203 O\n0.075877 0.056024 0.331588 O\n0.927880 0.391512 0.684028 O\n",
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{
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"created_at": "2022-09-04T14:38:53.051098Z",
"updated_at": "2022-09-04T14:38:53.051134Z",
"structure_string": "Er2 Mn3 Sb3 O14\n1.0\n6.238309 -0.021754 3.398148\n1.978289 5.916362 3.398148\n-0.023640 -0.016960 7.211651\nEr Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.414885 0.833007 0.327696 O\n0.822955 0.433422 0.907778 O\n0.405195 0.405195 0.354722 O\n0.830509 0.830509 0.939732 O\n0.166993 0.585115 0.672304 O\n0.566579 0.177045 0.092222 O\n0.169491 0.169492 0.060268 O\n0.177045 0.566579 0.092222 O\n0.594805 0.594805 0.645278 O\n0.433422 0.822955 0.907778 O\n0.116695 0.116695 0.628871 O\n0.883305 0.883305 0.371129 O\n0.585115 0.166993 0.672304 O\n0.833007 0.414886 0.327696 O\n",
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{
"id": "jvasp-119169",
"created_at": "2022-09-04T14:38:52.111270Z",
"updated_at": "2022-09-04T14:38:52.111295Z",
"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
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{
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"created_at": "2022-09-04T14:38:49.207031Z",
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"structure_string": "Mn2 Ni2 P4 O14\n1.0\n4.511735 -0.007215 -0.002897\n-1.448005 6.391627 0.007667\n0.005433 -0.008442 8.371133\nMn Ni P O\n2 2 4 14\ndirect\n0.538246 0.713491 0.700030 Mn\n0.538242 0.213495 0.200032 Mn\n0.538408 0.713461 0.321490 Ni\n0.538407 0.213459 0.821492 Ni\n0.129488 0.497262 0.998228 P\n0.129489 0.997266 0.498229 P\n0.947163 0.929642 0.998213 P\n0.947163 0.429642 0.498213 P\n0.253187 0.589107 0.506732 O\n0.253191 0.089103 0.006732 O\n0.753810 0.957654 0.851088 O\n0.753808 0.457656 0.351089 O\n0.322912 0.969298 0.351124 O\n0.322912 0.469296 0.851122 O\n0.303960 0.508226 0.154784 O\n0.772661 0.418685 0.654758 O\n0.303962 0.008230 0.654784 O\n0.823511 0.337753 0.006748 O\n0.038250 0.213427 0.456800 O\n0.038250 0.713424 0.956800 O\n0.772661 0.918684 0.154758 O\n0.823512 0.837756 0.506748 O\n",
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"structure_string": "Ni4 Hg4 O2 F12\n1.0\n7.379820 -0.000000 0.000000\n-3.689909 5.218321 -3.689910\n-0.000000 -0.000000 7.379820\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.177731 0.855464 0.927731 F\n0.177731 0.250000 0.927731 F\n0.572268 0.250000 0.322268 F\n0.572268 0.644536 0.322268 F\n0.822269 0.144536 0.072268 F\n0.572268 0.250000 0.927731 F\n0.822268 0.750000 0.677731 F\n0.822268 0.750000 0.072268 F\n0.427731 0.750000 0.677731 F\n0.427731 0.750000 0.072268 F\n0.427731 0.355464 0.677731 F\n0.177731 0.250000 0.322268 F\n",
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{
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"created_at": "2022-09-04T14:38:52.652339Z",
"updated_at": "2022-09-04T14:38:52.652369Z",
"structure_string": "Li8 Cr2 F12\n1.0\n4.897278 0.000000 0.000000\n-0.000000 4.420968 2.078937\n-0.000000 -0.022660 10.067816\nLi Cr F\n8 2 12\ndirect\n0.548612 0.109527 0.359661 Li\n0.948103 0.772908 0.711784 Li\n0.048612 0.890473 0.140340 Li\n0.551898 0.772908 0.211784 Li\n0.448102 0.227092 0.788216 Li\n0.951388 0.109527 0.859661 Li\n0.051898 0.227092 0.288216 Li\n0.451388 0.890473 0.640340 Li\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.254295 0.197120 0.478899 F\n0.754295 0.802881 0.021101 F\n0.729238 0.103676 0.697512 F\n0.786605 0.463236 0.339622 F\n0.213395 0.536764 0.660379 F\n0.770763 0.103676 0.197512 F\n0.245705 0.197120 0.978899 F\n0.745705 0.802881 0.521102 F\n0.713395 0.463236 0.839622 F\n0.286605 0.536764 0.160379 F\n0.270763 0.896325 0.302489 F\n0.229237 0.896325 0.802489 F\n",
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{
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"structure_string": "Li4 Fe2 B4 O12\n1.0\n4.014286 0.000000 2.317649\n1.338095 9.826797 2.317648\n0.000000 0.000000 4.635298\nLi Fe B O\n4 2 4 12\ndirect\n0.904242 0.287276 0.904242 Li\n0.404241 0.787276 0.404242 Li\n0.595759 0.212724 0.595759 Li\n0.095758 0.712724 0.095759 Li\n0.500000 0.500000 0.500001 Fe\n0.000000 0.000000 0.000000 Fe\n0.202504 0.392486 0.202505 B\n0.702504 0.892487 0.702506 B\n0.297496 0.107514 0.297496 B\n0.797496 0.607514 0.797496 B\n0.740739 0.884969 0.984227 O\n0.240739 0.384969 0.484226 O\n0.984226 0.884969 0.390067 O\n0.484226 0.384969 0.890067 O\n0.515774 0.615031 0.109934 O\n0.890067 0.384969 0.240739 O\n0.759261 0.615031 0.515775 O\n0.259261 0.115031 0.015774 O\n0.390066 0.884969 0.740740 O\n0.609934 0.115031 0.259261 O\n0.015774 0.115031 0.609934 O\n0.109933 0.615031 0.759262 O\n",
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"structure_string": "Eu2 Ge14 Rh6\n1.0\n6.996573 -0.009886 4.520516\n2.456232 6.551264 4.520516\n-0.014286 -0.009886 8.329881\nEu Ge Rh\n2 14 6\ndirect\n0.500000 0.499999 0.500001 Eu\n0.000000 0.000000 0.000000 Eu\n0.749999 0.749999 0.750002 Ge\n0.250000 0.250000 0.250001 Ge\n0.333070 0.148446 0.924747 Ge\n0.148447 0.924745 0.333072 Ge\n0.924746 0.333070 0.148448 Ge\n0.424745 0.648446 0.833072 Ge\n0.833070 0.424745 0.648448 Ge\n0.666929 0.851552 0.075256 Ge\n0.851553 0.075253 0.666930 Ge\n0.075254 0.666928 0.851554 Ge\n0.166929 0.575253 0.351554 Ge\n0.575254 0.351552 0.166930 Ge\n0.351553 0.166928 0.575255 Ge\n0.648447 0.833070 0.424747 Ge\n0.432944 0.749999 0.067057 Rh\n0.932944 0.567055 0.250001 Rh\n0.250000 0.932943 0.567057 Rh\n0.567055 0.249999 0.932946 Rh\n0.750000 0.067055 0.432945 Rh\n0.067055 0.432944 0.750001 Rh\n",
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"created_at": "2022-09-04T14:38:55.419539Z",
"updated_at": "2022-09-04T14:38:55.419574Z",
"structure_string": "Rb12 Cd2 O8\n1.0\n9.118121 0.000000 0.000000\n-4.559061 7.896524 0.000000\n-0.000000 -0.000000 6.915325\nRb Cd O\n12 2 8\ndirect\n0.537329 0.462671 0.113761 Rb\n0.283729 0.141864 0.783155 Rb\n0.716271 0.858135 0.283154 Rb\n0.858135 0.141864 0.783155 Rb\n0.141864 0.283729 0.283154 Rb\n0.141864 0.858135 0.283154 Rb\n0.858135 0.716271 0.783155 Rb\n0.462671 0.925343 0.613761 Rb\n0.925343 0.462671 0.113761 Rb\n0.462671 0.537328 0.613761 Rb\n0.537329 0.074656 0.113761 Rb\n0.074656 0.537328 0.613761 Rb\n0.333333 0.666666 0.007408 Cd\n0.666667 0.333333 0.507408 Cd\n0.195431 0.390863 0.898353 O\n0.333333 0.666666 0.330794 O\n0.666667 0.333333 0.830794 O\n0.804569 0.195431 0.398353 O\n0.804569 0.609137 0.398353 O\n0.195431 0.804569 0.898353 O\n0.390863 0.195431 0.398353 O\n0.609137 0.804569 0.898353 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"O"
],
"chemical_system": "Cd-O-Rb",
"density": 4.597059868795653,
"density_atomic": 0.044184380940648985,
"volume": 497.91350544328486,
"volume_molar": 13.629569164020399,
"formula_full": "Rb12 Cd2 O8",
"formula_reduced": "Rb6CdO4",
"formula_anonymous": "AB4C6",
"energy_above_hull": null,
"spacegroup": 186
}
]
}