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{
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{
"id": "jvasp-98781",
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"updated_at": "2022-09-04T14:35:49.508241Z",
"structure_string": "Dy2 P6 O18\n1.0\n6.210590 0.000000 2.588574\n2.805425 7.040118 2.013746\n0.053858 -0.025730 8.615393\nDy P O\n2 6 18\ndirect\n0.212814 0.355055 0.758569 Dy\n0.673560 0.855056 0.258570 Dy\n0.184739 0.821616 0.593624 P\n0.618106 0.616160 0.982218 P\n0.179822 0.886118 0.924540 P\n0.400020 0.321616 0.093624 P\n0.783515 0.116160 0.482218 P\n0.009520 0.386117 0.424540 P\n0.048711 0.320836 0.592800 O\n0.086648 0.872222 0.785082 O\n0.601222 0.215678 0.632735 O\n0.188734 0.078876 0.900306 O\n0.707073 0.075961 0.359476 O\n0.550364 0.715678 0.132736 O\n0.037652 0.820836 0.092801 O\n0.270883 0.611746 0.591162 O\n0.526208 0.111746 0.091162 O\n0.857489 0.575961 0.859476 O\n0.247875 0.419453 0.983567 O\n0.953711 0.230556 0.374139 O\n0.441593 0.730556 0.874140 O\n0.950023 0.914026 0.546677 O\n0.349105 0.919453 0.483567 O\n0.256047 0.372222 0.285082 O\n0.832083 0.578876 0.400306 O\n0.589273 0.414026 0.046677 O\n",
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{
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"structure_string": "K12 Pb4 O10\n1.0\n6.357996 -0.020753 0.664292\n0.109437 7.470440 1.471097\n-0.008186 -0.025274 12.495587\nK Pb O\n12 4 10\ndirect\n0.781015 0.701710 0.124766 K\n0.588796 0.867219 0.625940 K\n0.411204 0.132782 0.374060 K\n0.218985 0.298291 0.875234 K\n0.435440 0.609904 0.364773 K\n0.564561 0.390096 0.635228 K\n0.920242 0.407940 0.384289 K\n0.079759 0.592060 0.615711 K\n0.315826 0.950149 0.122717 K\n0.684174 0.049852 0.877283 K\n0.304481 0.484735 0.123597 K\n0.695519 0.515266 0.876403 K\n0.915370 0.873001 0.355346 Pb\n0.237098 0.788747 0.865368 Pb\n0.762903 0.211254 0.134632 Pb\n0.084631 0.127000 0.644655 Pb\n0.646288 0.946705 0.244271 O\n0.353712 0.053296 0.755729 O\n0.516236 0.243799 0.024111 O\n0.483764 0.756202 0.975889 O\n0.746163 0.673840 0.480771 O\n0.253837 0.326161 0.519229 O\n0.622256 0.385212 0.242835 O\n0.377745 0.614789 0.757165 O\n0.084016 0.693395 0.258013 O\n0.915984 0.306606 0.741987 O\n",
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{
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"updated_at": "2022-09-04T14:36:07.735879Z",
"structure_string": "Te2 C8 Cl4 F12\n1.0\n6.912290 0.032679 -1.330658\n-1.038431 6.833922 -1.330658\n0.041449 0.048454 8.952861\nTe C Cl F\n2 8 4 12\ndirect\n0.428496 0.571504 0.750000 Te\n0.571504 0.428496 0.250000 Te\n0.571088 0.977752 0.702581 C\n0.153764 0.586662 0.817205 C\n0.413337 0.846236 0.682794 C\n0.977753 0.571088 0.202581 C\n0.428912 0.022247 0.297419 C\n0.846237 0.413337 0.182794 C\n0.022247 0.428911 0.797419 C\n0.586663 0.153763 0.317205 C\n0.241069 0.416413 0.475820 Cl\n0.758931 0.583586 0.524179 Cl\n0.583587 0.758931 0.024179 Cl\n0.416413 0.241068 0.975820 Cl\n0.144362 0.567573 0.151672 F\n0.748594 0.959234 0.773936 F\n0.251406 0.040765 0.226063 F\n0.040766 0.251406 0.726063 F\n0.959235 0.748594 0.273937 F\n0.880051 0.237725 0.109360 F\n0.432427 0.855638 0.348328 F\n0.567573 0.144361 0.651671 F\n0.237725 0.880051 0.609360 F\n0.762275 0.119949 0.390639 F\n0.855639 0.432426 0.848328 F\n0.119949 0.762274 0.890639 F\n",
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{
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"structure_string": "La2 P6 O18\n1.0\n7.133655 0.024868 0.000000\n-1.841597 6.891892 0.000000\n-0.000000 -0.000000 7.376673\nLa P O\n2 6 18\ndirect\n0.127534 0.127534 0.250000 La\n0.872466 0.872466 0.750000 La\n0.747341 0.747341 0.250000 P\n0.252659 0.252659 0.750000 P\n0.317359 0.665950 0.203068 P\n0.682641 0.334050 0.703068 P\n0.665950 0.317359 0.296931 P\n0.334050 0.682641 0.796931 P\n0.173665 0.781169 0.794306 O\n0.826335 0.218831 0.294307 O\n0.781170 0.173665 0.705693 O\n0.218830 0.826335 0.205693 O\n0.134319 0.177994 0.917087 O\n0.253145 0.470680 0.705213 O\n0.822007 0.865681 0.082913 O\n0.621331 0.378669 0.500000 O\n0.378669 0.621331 0.000000 O\n0.477123 0.220397 0.210536 O\n0.522877 0.779603 0.710536 O\n0.220397 0.477122 0.289464 O\n0.779604 0.522878 0.789463 O\n0.529320 0.746855 0.294786 O\n0.470680 0.253146 0.794786 O\n0.746855 0.529320 0.205214 O\n0.177994 0.134319 0.582913 O\n0.865681 0.822006 0.417087 O\n",
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"structure_string": "H8 C10 S4 N4\n1.0\n5.468959 -0.145213 1.619840\n1.257783 6.128576 -0.127352\n0.068587 -0.241658 9.010349\nH C S N\n8 10 4 4\ndirect\n0.401333 0.165863 0.545656 H\n0.401334 0.665864 0.045657 H\n0.047364 -0.011023 0.722732 H\n0.047364 0.488977 0.222731 H\n0.742654 0.684241 0.483697 H\n0.742655 0.184240 0.983696 H\n0.470307 0.047162 0.120352 H\n0.470308 0.547162 0.620353 H\n0.567263 0.315090 0.208950 C\n0.567263 0.815089 0.708950 C\n0.262656 0.597322 0.852020 C\n0.262658 0.097324 0.352020 C\n0.926603 0.429360 0.020082 C\n0.926604 0.929361 0.520080 C\n0.070593 0.507894 0.100534 C\n0.070594 0.007894 0.600533 C\n0.262162 0.603687 0.004693 C\n0.262163 0.103687 0.504692 C\n0.015478 0.985029 0.325789 S\n0.015481 0.485030 0.825787 S\n0.499671 0.025306 0.847106 S\n0.499671 0.525306 0.347106 S\n0.745333 0.800506 0.567390 N\n0.745333 0.300506 0.067390 N\n0.438972 0.146714 0.220840 N\n0.438972 0.646714 0.720840 N\n",
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{
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"structure_string": "Sb10 I2 O14\n1.0\n3.415512 -5.915841 -0.000000\n3.415512 5.915841 -0.000000\n-0.000000 0.000000 12.544309\nSb I O\n10 2 14\ndirect\n0.666667 0.333333 0.043863 Sb\n0.679398 0.035077 0.750000 Sb\n0.355679 0.320602 0.750000 Sb\n0.035077 0.679398 0.250000 Sb\n0.320602 0.355679 0.250000 Sb\n0.964922 0.644320 0.750000 Sb\n0.333333 0.666667 0.543863 Sb\n0.333333 0.666667 0.956137 Sb\n0.666667 0.333333 0.456137 Sb\n0.644320 0.964922 0.250000 Sb\n0.000000 0.000000 0.500000 I\n0.000000 0.000000 0.000000 I\n0.056674 0.500445 0.863045 O\n0.443771 0.943326 0.863045 O\n0.056674 0.500445 0.636955 O\n0.499554 0.556228 0.636955 O\n0.499554 0.556228 0.863045 O\n0.943326 0.443771 0.136955 O\n0.556228 0.499554 0.363045 O\n0.500445 0.056674 0.136955 O\n0.443771 0.943326 0.636955 O\n0.500445 0.056674 0.363045 O\n0.943326 0.443771 0.363045 O\n0.666667 0.333333 0.750000 O\n0.556228 0.499554 0.136955 O\n0.333333 0.666667 0.250000 O\n",
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"structure_string": "Nd2 Ta6 O18\n1.0\n0.000000 5.427409 -0.001854\n7.587940 0.000000 0.000000\n0.000000 -0.347692 -8.259442\nNd Ta O\n2 6 18\ndirect\n0.033287 0.750000 0.434951 Nd\n0.966713 0.250000 0.565048 Nd\n0.526594 0.492699 0.300573 Ta\n0.473406 0.992699 0.699426 Ta\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.526594 0.007301 0.300573 Ta\n0.473406 0.507301 0.699426 Ta\n0.319706 0.448526 0.120219 O\n0.680294 0.948526 0.879780 O\n0.680294 0.551474 0.879780 O\n0.319706 0.051474 0.120219 O\n0.848036 0.942540 0.213957 O\n0.151965 0.442540 0.786042 O\n0.151965 0.057460 0.786042 O\n0.848036 0.557460 0.213957 O\n0.651267 0.250000 0.339606 O\n0.265705 0.038847 0.466495 O\n0.348734 0.750000 0.660394 O\n0.265705 0.461153 0.466495 O\n0.909982 0.250000 0.016941 O\n0.090018 0.750000 0.983058 O\n0.561477 0.250000 0.689502 O\n0.438524 0.750000 0.310497 O\n0.734295 0.538847 0.533504 O\n0.734295 0.961153 0.533504 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nd-O-Ta",
"density": 8.114255117703692,
"density_atomic": 0.07643635282162815,
"volume": 340.1522840928006,
"volume_molar": 7.878634364009055,
"formula_full": "Nd2 Ta6 O18",
"formula_reduced": "NdTa3O9",
"formula_anonymous": "AB3C9",
"energy_above_hull": 3.859721584615384,
"spacegroup": 11
},
{
"id": "jvasp-47645",
"created_at": "2022-09-04T14:36:54.728021Z",
"updated_at": "2022-09-04T14:36:54.728045Z",
"structure_string": "Li6 Cu4 F16\n1.0\n0.000000 5.861532 0.058359\n5.193939 0.000000 0.000000\n0.000000 -0.863379 -9.459252\nLi Cu F\n6 4 16\ndirect\n0.151578 0.529473 0.739663 Li\n0.151578 0.970528 0.239663 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Li\n0.848422 0.029472 0.760337 Li\n0.848422 0.470528 0.260337 Li\n0.639169 0.980665 0.370614 Cu\n0.639169 0.519335 0.870614 Cu\n0.360831 0.019335 0.629385 Cu\n0.360831 0.480665 0.129386 Cu\n0.534755 0.698904 0.682211 F\n0.774586 0.658002 0.424502 F\n0.774586 0.841998 0.924502 F\n0.652931 0.351066 0.070515 F\n0.652931 0.148934 0.570515 F\n0.534755 0.801096 0.182211 F\n0.465245 0.301096 0.317788 F\n0.225413 0.341998 0.575498 F\n0.347069 0.851066 0.429485 F\n0.347069 0.648934 0.929485 F\n0.225413 0.158002 0.075498 F\n0.908663 0.370860 0.812172 F\n0.091337 0.629140 0.187828 F\n0.091337 0.870861 0.687828 F\n0.465245 0.198904 0.817788 F\n0.908663 0.129140 0.312172 F\n",
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"elements": [
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],
"chemical_system": "Cu-F-Li",
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"formula_full": "Li6 Cu4 F16",
"formula_reduced": "Li3Cu2F8",
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}
]
}