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{
"id": "jvasp-63601",
"created_at": "2022-09-04T14:36:17.331854Z",
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"structure_string": "Ca2 B4 H16\n1.0\n6.681793 0.000000 0.000000\n-0.000000 6.681793 0.000000\n0.000000 0.000000 4.374157\nCa B H\n2 4 16\ndirect\n0.500000 -0.000000 0.022547 Ca\n0.000000 0.500000 0.522547 Ca\n0.684786 0.220521 0.522545 B\n0.315214 0.779478 0.522545 B\n0.220521 0.315214 0.022545 B\n0.779478 0.684786 0.022545 B\n0.489779 0.833908 0.522554 H\n0.510220 0.166092 0.522554 H\n0.841004 0.774324 0.249709 H\n0.158995 0.225675 0.249709 H\n0.225675 0.841004 0.749709 H\n0.774324 0.158995 0.749709 H\n0.840956 0.774297 0.795331 H\n0.774297 0.159043 0.295331 H\n0.225703 0.840956 0.295331 H\n0.166092 0.489779 0.022554 H\n0.597080 0.673651 0.022589 H\n0.402919 0.326348 0.022589 H\n0.326348 0.597080 0.522589 H\n0.673651 0.402919 0.522589 H\n0.159043 0.225703 0.795331 H\n0.833908 0.510220 0.022554 H\n",
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{
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{
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"structure_string": "Mg2 B4 H16\n1.0\n-4.123680 4.123680 4.804936\n4.123680 -4.123680 4.804936\n4.123680 4.123680 -4.804936\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.844546 0.073317 0.228771 B\n0.384227 0.155455 0.228771 B\n0.926684 0.155455 0.771229 B\n0.844546 0.615774 0.771229 B\n0.532618 0.281284 0.251334 H\n0.746055 0.715812 0.718908 H\n-0.003096 0.027146 0.281092 H\n0.972854 0.253946 0.969758 H\n0.284188 0.003096 0.030243 H\n0.746055 0.027147 0.030243 H\n-0.003096 0.715812 0.969758 H\n0.284188 0.253946 0.281092 H\n0.916415 0.563796 0.647381 H\n0.436204 0.083585 0.352619 H\n0.730966 0.083585 0.647381 H\n0.718717 0.970051 0.251334 H\n0.718716 0.467382 0.748666 H\n0.029950 0.281284 0.748666 H\n0.972854 0.003096 0.718908 H\n0.916415 0.269034 0.352619 H\n",
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{
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"created_at": "2022-09-04T14:36:14.018534Z",
"updated_at": "2022-09-04T14:36:14.018542Z",
"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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{
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"updated_at": "2022-09-04T14:36:13.218449Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.667272 5.667272 9.674580\n5.667272 -5.667272 9.674580\n5.667272 5.667272 -9.674580\nCa Al Cl\n4 8 32\ndirect\n0.375000 0.625000 0.250000 Ca\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.625000 0.375000 0.750000 Ca\n0.250000 0.774509 0.024509 Al\n0.750000 0.725491 0.475491 Al\n0.225491 0.250000 0.975491 Al\n0.774509 0.750000 0.024509 Al\n0.750000 0.225491 0.975491 Al\n0.250000 0.274509 0.524509 Al\n0.274509 0.750000 0.524509 Al\n0.725491 0.250000 0.475491 Al\n0.131515 0.099031 0.714416 Cl\n0.368485 0.582902 0.467516 Cl\n0.400969 0.368485 0.785583 Cl\n0.582901 0.115386 0.714416 Cl\n0.384614 0.917098 0.785583 Cl\n0.099031 0.384614 0.467516 Cl\n0.615385 0.082902 0.214416 Cl\n0.884614 0.599031 0.967516 Cl\n0.631515 0.417098 0.532484 Cl\n0.599031 0.631515 0.214416 Cl\n0.417098 0.884614 0.285584 Cl\n0.115386 0.400969 0.032484 Cl\n0.868485 0.900969 0.285584 Cl\n0.917098 0.131515 0.032484 Cl\n0.309301 0.751620 0.882495 Cl\n0.748380 0.190699 0.617505 Cl\n0.751620 0.869125 0.942318 Cl\n0.926806 0.309301 0.557681 Cl\n0.190699 0.573194 0.942318 Cl\n0.630875 0.748380 0.557681 Cl\n0.900969 0.615386 0.532484 Cl\n0.573194 0.630875 0.882495 Cl\n0.690699 0.248380 0.117505 Cl\n0.130875 0.073194 0.382495 Cl\n0.248380 0.130875 0.057681 Cl\n0.073194 0.690699 0.442319 Cl\n0.809301 0.426806 0.057681 Cl\n0.369125 0.251620 0.442319 Cl\n0.251620 0.809301 0.382495 Cl\n0.426806 0.369125 0.117505 Cl\n0.869125 0.926806 0.617505 Cl\n0.082902 0.868485 0.967516 Cl\n",
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{
"id": "jvasp-5650",
"created_at": "2022-09-04T14:36:48.435663Z",
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"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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{
"id": "jvasp-29314",
"created_at": "2022-09-04T14:37:00.108512Z",
"updated_at": "2022-09-04T14:37:00.108526Z",
"structure_string": "Zr1 Mo2 O8\n1.0\n5.950740 0.000000 -0.000000\n-2.975371 5.153492 -0.000000\n-0.000000 -0.000000 5.750566\nZr Mo O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666666 0.303876 Mo\n0.666666 0.333333 0.696124 Mo\n0.666666 0.333333 0.398568 O\n0.333333 0.666666 0.601432 O\n0.832178 0.167822 0.795326 O\n0.167821 0.832177 0.204676 O\n0.167821 0.335642 0.204676 O\n0.832178 0.664358 0.795326 O\n0.335642 0.167822 0.795326 O\n0.664357 0.832177 0.204676 O\n",
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"formula_full": "Zr1 Mo2 O8",
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{
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"created_at": "2022-09-04T14:36:44.440657Z",
"updated_at": "2022-09-04T14:36:44.440684Z",
"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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{
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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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{
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"created_at": "2022-09-04T14:36:59.057565Z",
"updated_at": "2022-09-04T14:36:59.057593Z",
"structure_string": "Pt2 S4 Cl16\n1.0\n0.000000 6.223875 -0.069933\n7.127005 0.000000 0.000000\n0.000000 -2.044794 -12.170257\nPt S Cl\n2 4 16\ndirect\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.700369 0.788127 0.978969 S\n0.700369 0.711872 0.478969 S\n0.299630 0.211873 0.021031 S\n0.299631 0.288127 0.521031 S\n0.256872 0.664198 0.624567 Cl\n0.743128 0.164198 0.875433 Cl\n0.743128 0.335801 0.375433 Cl\n0.256872 0.835801 0.124567 Cl\n0.298098 0.159126 0.666866 Cl\n0.701902 0.659126 0.833134 Cl\n0.701902 0.840873 0.333134 Cl\n0.219452 0.074866 0.413287 Cl\n0.780548 0.574866 0.086713 Cl\n0.171579 0.894621 0.854213 Cl\n0.219452 0.425133 0.913287 Cl\n0.780548 0.925133 0.586713 Cl\n0.828421 0.105379 0.145787 Cl\n0.171579 0.605378 0.354213 Cl\n0.298098 0.340874 0.166866 Cl\n0.828421 0.394621 0.645787 Cl\n",
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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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"structure_string": "Zn1 Re2 O8\n1.0\n2.903558 -5.029112 0.000000\n2.903559 5.029111 0.000000\n-0.000000 0.000000 6.070679\nZn Re O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.710026 Re\n0.666667 0.333333 0.289975 Re\n0.666667 0.333333 0.576558 O\n0.333333 0.666667 0.423442 O\n0.833019 0.169310 0.195908 O\n0.663709 0.833019 0.804092 O\n0.169309 0.336291 0.804092 O\n0.166981 0.830691 0.804092 O\n0.336291 0.166981 0.195908 O\n0.830691 0.663709 0.195908 O\n",
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"O"
],
"chemical_system": "O-Re-Zn",
"density": 5.299524453074863,
"density_atomic": 0.06204454089910609,
"volume": 177.2919879911382,
"volume_molar": 9.706157339116947,
"formula_full": "Zn1 Re2 O8",
"formula_reduced": "Zn(ReO4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.323672218181818,
"spacegroup": 164
}
]
}