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{
"id": "jvasp-32751",
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"structure_string": "Al4 V2 Cl16\n1.0\n6.856994 0.000000 3.009971\n3.121018 8.420237 2.205451\n-0.079674 -0.081759 9.496923\nAl V Cl\n4 2 16\ndirect\n0.164960 0.644780 0.535508 Al\n0.345248 0.855221 0.964491 Al\n0.835040 0.355221 0.464492 Al\n0.654753 0.144779 0.035508 Al\n-0.009684 0.750000 0.250000 V\n0.009685 0.250000 0.750000 V\n0.163553 0.455171 0.721353 Cl\n0.852599 0.789890 0.529138 Cl\n0.702232 0.452831 0.688890 Cl\n0.659922 0.955171 0.221353 Cl\n0.147401 0.210110 0.470862 Cl\n0.340078 0.044829 0.778646 Cl\n0.843954 0.047169 0.811109 Cl\n0.828373 0.289890 0.029138 Cl\n0.297769 0.547170 0.311109 Cl\n0.655842 0.721853 0.948641 Cl\n0.156046 0.952831 0.188890 Cl\n0.171627 0.710110 0.970861 Cl\n0.673663 0.221853 0.448642 Cl\n0.326337 0.778147 0.551357 Cl\n0.344158 0.278147 0.051358 Cl\n0.836448 0.544830 0.278646 Cl\n",
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"structure_string": "Al8 Cr4 Cl32\n1.0\n6.007857 0.000000 0.000000\n0.000000 12.655101 -0.000000\n0.000000 -0.000000 14.817147\nAl Cr Cl\n8 4 32\ndirect\n0.876251 0.091260 0.737865 Al\n0.618029 0.908699 0.010610 Al\n0.381971 0.408699 0.989390 Al\n0.876251 0.591259 0.762135 Al\n0.618029 0.408699 0.489390 Al\n0.123750 0.091260 0.237865 Al\n0.123750 0.591259 0.262135 Al\n0.381971 0.908699 0.510611 Al\n0.247782 0.499922 0.625865 Cr\n0.752219 -0.000078 0.374135 Cr\n0.247782 -0.000078 0.874135 Cr\n0.752219 0.499922 0.125865 Cr\n0.015419 0.430167 0.744282 Cl\n0.515428 0.831337 0.624343 Cl\n0.480875 0.845335 0.882588 Cl\n0.480875 0.345335 0.617413 Cl\n-0.006124 0.169174 0.123809 Cl\n0.014727 0.154515 0.865774 Cl\n0.484572 0.331337 0.375657 Cl\n0.984581 0.430167 0.244282 Cl\n0.985273 0.654515 0.134226 Cl\n0.519126 0.345335 0.117413 Cl\n0.006124 0.169174 0.623809 Cl\n0.984581 0.930167 0.255718 Cl\n0.520460 0.091385 0.740939 Cl\n0.519155 0.070020 0.492249 Cl\n0.515428 0.331337 0.875657 Cl\n0.479540 0.591385 0.259061 Cl\n0.484572 0.831337 0.124343 Cl\n0.026306 0.908977 0.508140 Cl\n0.480846 0.070020 0.992249 Cl\n0.015419 0.930167 0.755718 Cl\n0.973695 0.908977 0.008140 Cl\n0.006124 0.669174 0.876191 Cl\n0.014727 0.654515 0.634226 Cl\n0.519126 0.845335 0.382587 Cl\n0.026306 0.408977 -0.008140 Cl\n0.480846 0.570020 0.507751 Cl\n0.520460 0.591385 0.759062 Cl\n0.479540 0.091385 0.240939 Cl\n0.973695 0.408977 0.491861 Cl\n-0.006124 0.669174 0.376191 Cl\n0.519155 0.570020 0.007751 Cl\n0.985273 0.154515 0.365774 Cl\n",
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{
"id": "jvasp-9349",
"created_at": "2022-09-04T14:37:06.774919Z",
"updated_at": "2022-09-04T14:37:06.774945Z",
"structure_string": "Cr1 W2 O8\n1.0\n4.855531 -0.014272 0.139061\n-1.272273 4.915606 -0.090215\n-0.069417 -2.295940 6.032718\nCr W O\n1 2 8\ndirect\n0.974995 0.099692 0.223239 Cr\n0.710984 0.630940 0.417442 W\n0.239012 0.568449 0.029040 W\n0.622125 0.845121 0.668071 O\n0.849903 0.359717 0.478159 O\n0.606992 0.816489 0.189865 O\n0.882810 0.324562 0.069689 O\n0.100088 0.839670 0.968319 O\n0.327869 0.354267 0.778412 O\n0.342999 0.382896 0.256614 O\n0.067180 0.874821 0.376786 O\n",
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{
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"created_at": "2022-09-04T14:36:48.435663Z",
"updated_at": "2022-09-04T14:36:48.435680Z",
"structure_string": "Re6 Pb3 O24\n1.0\n5.716389 -9.901074 -0.000000\n5.716389 9.901074 -0.000000\n-0.000000 -0.000000 4.612786\nRe Pb O\n6 3 24\ndirect\n0.000000 0.377515 0.985106 Re\n0.622485 0.622485 0.985106 Re\n0.377515 0.000000 0.985106 Re\n0.710616 0.000000 0.493730 Re\n0.289384 0.289384 0.493730 Re\n0.000000 0.710616 0.493730 Re\n0.000000 0.000000 0.019004 Pb\n0.333333 0.666667 0.461538 Pb\n0.666667 0.333333 0.461538 Pb\n0.624521 0.475654 0.097906 O\n0.524346 0.148866 0.097906 O\n0.475654 0.624521 0.097906 O\n0.148866 0.524346 0.097906 O\n0.853583 0.564312 0.611488 O\n0.000000 0.710617 0.117018 O\n0.289383 0.289383 0.117018 O\n0.710617 0.000000 0.117018 O\n0.851134 0.375480 0.097906 O\n0.375480 0.851134 0.097906 O\n0.229945 0.000000 0.092791 O\n0.146417 0.710729 0.611488 O\n0.000000 0.229945 0.092791 O\n0.289271 0.435688 0.611488 O\n0.435688 0.289271 0.611488 O\n0.564312 0.853583 0.611488 O\n0.000000 0.858428 0.603737 O\n0.141572 0.141572 0.603737 O\n0.858428 0.000000 0.603737 O\n0.000000 0.381391 0.608176 O\n0.618609 0.618609 0.608176 O\n0.381391 0.000000 0.608176 O\n0.770055 0.770055 0.092791 O\n0.710729 0.146417 0.611488 O\n",
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{
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"created_at": "2022-09-04T14:36:50.055352Z",
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"structure_string": "Mg2 Au4 F16\n1.0\n0.000000 5.526918 -0.017704\n5.541105 0.000000 0.000000\n0.000000 -3.608777 -10.124082\nMg Au F\n2 4 16\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.871835 0.700809 0.337813 Au\n0.128165 0.200809 0.162186 Au\n0.128164 0.299190 0.662186 Au\n0.871835 0.799190 0.837813 Au\n0.072672 0.692392 0.221487 F\n0.927328 0.192392 0.278512 F\n0.927328 0.307607 0.778512 F\n0.072671 0.807607 0.721487 F\n0.667258 0.705231 0.458320 F\n0.332742 0.205231 0.041679 F\n0.332742 0.294768 0.541679 F\n0.176595 0.690225 0.981092 F\n0.823404 0.190225 0.518907 F\n0.176595 0.809774 0.481092 F\n0.571852 0.906477 0.691081 F\n0.428147 0.406477 0.808919 F\n0.428148 0.093523 0.308919 F\n0.571852 0.593522 0.191081 F\n0.667257 0.794768 0.958320 F\n0.823405 0.309775 0.018907 F\n",
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{
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"created_at": "2022-09-04T14:36:45.315944Z",
"updated_at": "2022-09-04T14:36:45.315980Z",
"structure_string": "Al4 Ni2 Cl16\n1.0\n6.804617 0.000270 3.007474\n3.070043 8.357851 2.257211\n-0.087937 -0.080987 9.400015\nAl Ni Cl\n4 2 16\ndirect\n0.340058 0.859688 0.964133 Al\n0.836571 0.359735 0.464086 Al\n0.163370 0.642779 0.534396 Al\n0.659831 0.142835 0.034341 Al\n0.994593 0.751317 0.249259 Ni\n0.005296 0.251239 0.749224 Ni\n0.296785 0.550071 0.305882 Cl\n0.344810 0.273644 0.054739 Cl\n0.841612 0.551498 0.276298 Cl\n0.158301 0.451025 0.722190 Cl\n0.655080 0.728886 0.943734 Cl\n0.165512 0.711396 0.976055 Cl\n0.703148 0.452452 0.692598 Cl\n0.847642 0.050073 0.805849 Cl\n0.834368 0.291129 0.022427 Cl\n0.672736 0.228991 0.443652 Cl\n0.147501 0.211351 0.476004 Cl\n0.152250 0.952455 0.192626 Cl\n0.668813 0.951136 0.222198 Cl\n0.327218 0.773512 0.554833 Cl\n0.852443 0.791181 0.522473 Cl\n0.331078 0.051385 0.776281 Cl\n",
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"structure_string": "Zn2 B4 H16\n1.0\n4.265517 0.000000 0.000000\n0.000000 5.184536 0.000000\n0.000000 0.000000 8.172818\nZn B H\n2 4 16\ndirect\n0.000000 0.287479 0.009592 Zn\n0.000000 0.712522 0.509592 Zn\n0.500000 0.930359 0.472718 B\n0.000000 0.542123 0.246103 B\n0.000000 0.457878 0.746103 B\n0.500000 0.069641 0.972718 B\n0.720946 0.971820 0.570515 H\n0.000000 0.584931 0.875742 H\n0.500000 0.709404 0.420415 H\n0.500000 0.914615 0.863252 H\n0.247082 0.513238 0.677937 H\n0.500000 0.085385 0.363252 H\n0.000000 0.777058 0.256324 H\n0.000000 0.415070 0.375742 H\n0.247082 0.486763 0.177937 H\n0.279055 0.971820 0.570515 H\n0.000000 0.222942 0.756324 H\n0.752919 0.486763 0.177937 H\n0.720946 0.028181 0.070515 H\n0.500000 0.290597 0.920416 H\n0.279055 0.028181 0.070515 H\n0.752919 0.513238 0.677937 H\n",
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"structure_string": "Ca2 B4 H16\n1.0\n-0.000000 4.361789 6.407195\n3.679672 -0.000000 6.407195\n3.679672 4.361789 0.000000\nCa B H\n2 4 16\ndirect\n0.375001 0.375000 0.875000 Ca\n0.625001 0.625000 0.124999 Ca\n0.148027 0.148027 0.101973 B\n0.601974 0.601973 0.648026 B\n0.851974 0.851973 0.898026 B\n0.398027 0.398027 0.351973 B\n0.785950 0.528678 0.691058 H\n0.994315 0.191059 0.028677 H\n0.808942 0.005685 0.714051 H\n0.471323 0.214051 0.505685 H\n0.214052 0.471322 0.308941 H\n0.005686 0.808941 0.971322 H\n0.655981 0.938017 0.086700 H\n0.938018 0.655980 0.819300 H\n0.586701 0.319301 0.155980 H\n0.528679 0.785949 0.494314 H\n0.344020 0.061983 0.913299 H\n0.680700 0.413299 0.561983 H\n0.413300 0.680699 0.844019 H\n0.061983 0.344020 0.180699 H\n0.319301 0.586701 0.438017 H\n0.191059 0.994315 0.285948 H\n",
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"created_at": "2022-09-04T14:36:14.018534Z",
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"structure_string": "Mg1 B2 H8\n1.0\n2.143693 -3.712985 0.000000\n2.143693 3.712985 -0.000000\n0.000000 -0.000000 5.345051\nMg B H\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333332 0.666666 0.202050 B\n0.666666 0.333332 0.797950 B\n0.180067 0.819931 0.288331 H\n0.180067 0.360135 0.288331 H\n0.639864 0.819931 0.288331 H\n0.819931 0.180067 0.711669 H\n0.360135 0.180067 0.711669 H\n0.819931 0.639864 0.711669 H\n0.333332 0.666666 0.974563 H\n0.666666 0.333332 0.025437 H\n",
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"created_at": "2022-09-04T14:36:16.884667Z",
"updated_at": "2022-09-04T14:36:16.884688Z",
"structure_string": "Dy1 P2 Pt8\n1.0\n3.897222 0.000005 1.058101\n1.887002 6.011482 0.755955\n-0.024234 -0.010887 7.794810\nDy P Pt\n1 2 8\ndirect\n0.500000 0.500000 0.500000 Dy\n0.058138 0.173189 0.710559 P\n0.941862 0.826811 0.289441 P\n0.217675 0.147900 0.416745 Pt\n0.823050 0.509365 0.844567 Pt\n0.176950 0.490634 0.155433 Pt\n0.168355 0.817183 0.846146 Pt\n0.475195 0.178873 0.870790 Pt\n0.524806 0.821127 0.129210 Pt\n0.782325 0.852099 0.583256 Pt\n0.831645 0.182817 0.153854 Pt\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Dy",
"P",
"Pt"
],
"chemical_system": "Dy-P-Pt",
"density": 16.21747917852026,
"density_atomic": 0.060181032819786484,
"volume": 182.7818414639004,
"volume_molar": 10.006708887887388,
"formula_full": "Dy1 P2 Pt8",
"formula_reduced": "Dy(PPt4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.0633089727272726,
"spacegroup": 12
}
]
}