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{
"id": "jvasp-88720",
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"structure_string": "K11 Li1 Mn4 O16\n1.0\n7.312291 0.000000 -2.998409\n-1.229500 7.208184 -2.998409\n-0.068280 -0.080912 10.249017\nK Li Mn O\n11 1 4 16\ndirect\n0.286672 0.286672 0.573344 K\n0.500000 -0.000000 -0.000000 K\n0.250000 0.750000 0.500000 K\n0.926110 0.926109 0.244188 K\n0.073890 0.681921 0.755811 K\n0.713328 0.713328 0.426656 K\n-0.000000 0.500000 -0.000000 K\n0.681921 0.073890 0.755812 K\n0.318079 0.318079 0.244189 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Li\n0.615112 0.615112 0.748953 Mn\n0.384888 0.866158 0.251047 Mn\n0.866159 0.384888 0.251047 Mn\n0.133841 0.133841 0.748953 Mn\n0.918967 0.203421 0.122388 O\n0.889130 0.583336 0.225214 O\n0.991749 0.991749 0.559178 O\n0.663916 0.416664 0.774786 O\n0.081033 0.081033 0.877612 O\n0.567427 0.567427 0.559178 O\n0.203421 0.918967 0.122388 O\n0.358121 0.110870 0.774786 O\n0.008251 0.432572 0.440822 O\n0.336085 0.641879 0.225214 O\n0.641879 0.336085 0.225214 O\n0.796578 0.796578 0.877611 O\n0.432572 0.008251 0.440822 O\n0.110870 0.358121 0.774786 O\n0.583336 0.889130 0.225214 O\n0.416664 0.663916 0.774786 O\n",
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"structure_string": "Na8 S16\n1.0\n8.085786 0.029998 -3.829736\n-4.855243 7.403846 -1.287396\n0.019671 -0.029998 8.946866\nNa S\n8 16\ndirect\n0.000000 0.171326 0.171326 Na\n0.000000 0.828674 0.828674 Na\n0.500001 0.578675 0.078674 Na\n0.500001 0.921326 0.421326 Na\n0.525222 0.375000 0.400222 Na\n0.974779 0.599779 0.125000 Na\n0.025222 0.150222 0.625000 Na\n0.474779 0.875000 0.849778 Na\n0.738796 0.283130 0.253433 S\n0.529698 0.235362 0.996567 S\n0.470303 0.466871 0.705666 S\n0.029698 0.746567 0.485362 S\n0.970303 0.455666 0.716871 S\n0.261205 0.514638 0.544334 S\n0.216806 0.014268 0.292282 S\n0.721986 0.707718 0.924524 S\n0.716807 0.042283 0.264268 S\n0.278014 0.202538 0.985732 S\n0.761205 0.294334 0.764638 S\n0.778015 0.735732 0.452538 S\n0.221986 0.674524 0.957718 S\n0.283194 0.547462 0.325476 S\n0.783194 0.075476 0.797462 S\n0.238795 0.003433 0.533130 S\n",
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{
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"created_at": "2022-09-04T14:36:34.910404Z",
"updated_at": "2022-09-04T14:36:34.910435Z",
"structure_string": "Mg13 Al14\n1.0\n8.358545 -0.000000 -2.955192\n-4.179273 7.238713 -2.955192\n-0.000000 0.000000 8.865576\nMg Al\n13 14\ndirect\n0.000000 0.000000 0.000000 Mg\n0.309153 0.654576 0.654577 Mg\n0.690848 0.345424 0.345424 Mg\n0.345424 0.000000 0.654577 Mg\n0.345424 0.345424 0.690848 Mg\n0.345424 0.654576 0.000000 Mg\n0.345424 0.690847 0.345424 Mg\n0.000000 0.654576 0.345424 Mg\n0.654577 0.654576 0.309153 Mg\n0.654577 0.000000 0.345424 Mg\n0.654577 0.345424 0.000000 Mg\n0.654577 0.309152 0.654577 Mg\n0.000000 0.345424 0.654577 Mg\n0.000000 0.699836 0.699837 Al\n0.300164 0.000000 0.300164 Al\n0.699837 0.000000 0.699837 Al\n0.699837 0.699836 0.000000 Al\n0.300164 0.300163 0.000000 Al\n0.344762 0.344762 0.344762 Al\n0.000000 0.000000 0.655238 Al\n0.000000 0.344762 0.000000 Al\n0.000000 0.000000 0.344762 Al\n0.000000 0.655238 0.000000 Al\n0.655238 0.655238 0.655239 Al\n0.000000 0.300163 0.300164 Al\n0.344762 0.000000 0.000000 Al\n0.655238 0.000000 0.000000 Al\n",
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{
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"created_at": "2022-09-04T14:37:11.222799Z",
"updated_at": "2022-09-04T14:37:11.222811Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n0.000021 8.028040 0.000000\n4.014010 -4.014031 8.320830\n8.028040 -0.000021 -0.000000\nBa Ca I\n2 2 8\ndirect\n0.875000 0.250000 0.375000 Ba\n0.125000 0.750000 0.625000 Ba\n0.625000 0.750000 0.125000 Ca\n0.375000 0.250000 0.875000 Ca\n0.080489 0.056053 0.224932 I\n0.275068 0.556053 0.024435 I\n0.780986 0.556053 0.419511 I\n0.524435 0.943947 0.280986 I\n0.475565 0.056053 0.719014 I\n0.219014 0.443947 0.580489 I\n0.724932 0.443947 0.975565 I\n0.919511 0.943947 0.775068 I\n",
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{
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"updated_at": "2022-09-04T14:38:44.470733Z",
"structure_string": "La4 U2 Te10\n1.0\n10.000007 -0.026066 0.120403\n8.033670 5.954911 0.120403\n0.001799 0.000591 8.971282\nLa U Te\n4 2 10\ndirect\n0.254106 0.249022 0.269158 La\n0.595808 0.581031 0.260899 La\n0.750979 0.745894 0.730841 La\n0.418969 0.404192 0.739100 La\n0.899896 0.935983 0.262929 U\n0.064017 0.100105 0.737070 U\n0.248375 0.241805 0.638361 Te\n0.921867 0.915240 0.628694 Te\n0.571354 0.593788 0.638820 Te\n0.758196 0.751625 0.361638 Te\n0.406212 0.428646 0.361179 Te\n0.084759 0.078133 0.371305 Te\n0.585251 0.050468 0.003083 Te\n0.242900 0.757100 -0.000000 Te\n0.949532 0.414749 0.996916 Te\n0.747796 0.252205 -0.000000 Te\n",
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{
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"created_at": "2022-09-04T14:38:17.955201Z",
"updated_at": "2022-09-04T14:38:17.955228Z",
"structure_string": "Cr6 Cl18\n1.0\n5.972620 -0.000000 -0.000000\n-2.986310 5.172440 0.000000\n0.000000 0.000000 17.352296\nCr Cl\n6 18\ndirect\n0.999836 0.000164 0.666667 Cr\n0.666506 0.333494 0.666667 Cr\n0.999836 0.999673 0.333333 Cr\n0.666506 0.333011 0.333333 Cr\n0.666989 0.333494 0.000000 Cr\n0.000327 0.000164 0.000000 Cr\n0.333164 0.018458 0.589912 Cl\n0.684803 0.666822 0.589911 Cl\n0.684803 0.017981 0.410089 Cl\n0.333658 0.315136 0.076771 Cl\n0.982019 0.666822 0.076756 Cl\n0.981478 0.666343 0.410104 Cl\n0.982019 0.315197 0.923244 Cl\n0.684864 0.018522 0.743438 Cl\n0.981542 0.666836 0.743422 Cl\n0.333164 0.314706 0.410088 Cl\n0.981542 0.314706 0.256578 Cl\n0.333178 0.315197 0.743423 Cl\n0.333178 0.017981 0.256577 Cl\n0.685294 0.018458 0.076755 Cl\n0.981478 0.315136 0.589896 Cl\n0.685294 0.666836 0.923245 Cl\n0.684864 0.666343 0.256562 Cl\n0.333658 0.018522 0.923229 Cl\n",
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{
"id": "jvasp-97977",
"created_at": "2022-09-04T14:36:09.844869Z",
"updated_at": "2022-09-04T14:36:09.844888Z",
"structure_string": "Rb4 B4 Se12\n1.0\n6.208857 0.011997 0.000000\n-1.960142 6.957668 0.000000\n0.000000 0.000000 12.397664\nRb B Se\n4 4 12\ndirect\n0.208298 0.256254 0.424539 Rb\n0.791703 0.743747 0.575460 Rb\n0.708298 0.256254 0.075460 Rb\n0.291703 0.743747 0.924539 Rb\n0.674980 0.697180 0.229176 B\n0.174980 0.697179 0.270824 B\n0.325021 0.302821 0.770824 B\n0.825021 0.302821 0.729176 B\n0.322172 0.055026 0.681481 Se\n0.822172 0.055026 0.818519 Se\n0.677829 0.944975 0.318519 Se\n0.333784 0.794722 0.413772 Se\n0.666217 0.205279 0.586228 Se\n0.833785 0.794722 0.086228 Se\n0.356884 0.532396 0.191490 Se\n0.143116 0.467604 0.691490 Se\n0.643117 0.467605 0.808510 Se\n0.856885 0.532396 0.308510 Se\n0.177829 0.944975 0.181481 Se\n0.166216 0.205278 0.913772 Se\n",
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{
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"created_at": "2022-09-04T14:36:00.022458Z",
"updated_at": "2022-09-04T14:36:00.022483Z",
"structure_string": "H36 Br4 O16\n1.0\n6.529724 0.170658 -2.280859\n0.389294 11.303198 0.296321\n0.193202 0.184085 7.206064\nH Br O\n36 4 16\ndirect\n0.330629 0.168428 0.987829 H\n0.867441 0.745390 0.293512 H\n0.919043 0.654894 0.491188 H\n0.339308 0.435044 0.523588 H\n0.187823 0.320517 0.489179 H\n0.656906 0.874935 0.661102 H\n0.807703 0.836677 0.533961 H\n0.618904 0.518957 0.671053 H\n0.572492 0.147199 0.387661 H\n0.605435 0.993820 0.435437 H\n0.367370 0.060093 0.343553 H\n0.854647 0.505942 0.169695 H\n0.004095 0.509889 0.043268 H\n0.141558 0.439080 0.315084 H\n0.988985 0.029005 0.952019 H\n0.905918 0.001777 0.734927 H\n0.127928 0.231313 0.719905 H\n0.110011 0.145232 0.547525 H\n0.470587 0.518314 0.801536 H\n0.347349 0.758105 0.371624 H\n0.347144 0.309538 0.004525 H\n0.702391 0.848883 0.031761 H\n0.861030 0.751017 0.003279 H\n0.943499 0.177890 0.159767 H\n0.783534 0.258111 0.952337 H\n0.051308 0.257992 0.038141 H\n0.031039 0.667360 0.837052 H\n0.161854 0.753665 0.983699 H\n0.578837 0.169307 0.818224 H\n0.642857 0.263685 0.680384 H\n0.403346 0.862198 0.110713 H\n0.494090 0.730058 0.140562 H\n0.629039 0.331260 0.361172 H\n0.829081 0.251815 0.491598 H\n0.156785 0.742958 0.476534 H\n0.380840 0.658114 0.563243 H\n0.514510 0.486861 0.125614 Br\n0.459728 -0.004096 0.868478 Br\n0.063800 0.008221 0.308997 Br\n0.943871 0.490756 0.702976 Br\n-0.001991 0.519186 0.177199 O\n0.513609 0.066681 0.345679 O\n0.471752 0.530922 0.663454 O\n0.724262 0.902672 0.566971 O\n0.255370 0.383150 0.423123 O\n0.938013 0.735872 0.442440 O\n0.084805 0.228567 0.575253 O\n0.316919 0.739748 0.500054 O\n0.389536 0.782543 0.168296 O\n0.614332 0.253863 0.808135 O\n0.027646 0.746859 0.886290 O\n0.925696 0.257811 0.084510 O\n0.756718 0.765859 0.073419 O\n0.251772 0.245701 0.973871 O\n0.676358 0.259730 0.453346 O\n0.949370 0.066995 0.819315 O\n",
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{
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"structure_string": "Mg4 V12 O28\n1.0\n5.267702 -0.000000 -0.000000\n-0.000000 10.111882 0.000000\n0.000001 -0.000000 10.058089\nMg V O\n4 12 28\ndirect\n0.651545 0.750000 0.919914 Mg\n0.151544 0.250000 0.580085 Mg\n0.348454 0.250000 0.080086 Mg\n0.848455 0.750000 0.419915 Mg\n0.713103 0.973358 0.681438 V\n0.286897 0.473358 0.318562 V\n0.786897 0.526641 0.181438 V\n0.204081 0.750000 0.712232 V\n0.704081 0.250000 0.787769 V\n0.213102 0.026641 0.818562 V\n0.295919 0.750000 0.212231 V\n0.213102 0.473358 0.818562 V\n0.713103 0.526641 0.681438 V\n0.786897 0.973358 0.181438 V\n0.286897 0.026641 0.318562 V\n0.795919 0.250000 0.287769 V\n0.972938 0.618611 0.782688 O\n0.183371 0.750000 0.548331 O\n0.683369 0.250000 0.951670 O\n0.816629 0.250000 0.451669 O\n0.316631 0.750000 0.048330 O\n0.772769 0.907411 0.031237 O\n0.727230 0.592588 0.531237 O\n0.272770 0.092588 0.468763 O\n0.772769 0.592588 0.031237 O\n0.272770 0.407411 0.468763 O\n0.472937 0.381388 0.717313 O\n0.227231 0.407411 0.968763 O\n0.027062 0.118612 0.217312 O\n0.547169 0.121189 0.214246 O\n0.027062 0.381388 0.217312 O\n0.527062 0.618611 0.282687 O\n0.972938 0.881388 0.782688 O\n0.472937 0.118612 0.717313 O\n0.452831 0.621189 0.785754 O\n0.952831 0.378811 0.714247 O\n0.227231 0.092588 0.968763 O\n0.047169 0.878811 0.285753 O\n0.547169 0.378811 0.214246 O\n0.047169 0.621189 0.285753 O\n0.452831 0.878811 0.785754 O\n0.952831 0.121189 0.714247 O\n0.527062 0.881388 0.282687 O\n0.727230 0.907411 0.531237 O\n",
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{
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"created_at": "2022-09-04T14:37:27.598139Z",
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"structure_string": "Nb8 Se16\n1.0\n3.490632 -6.045952 0.000000\n3.490632 6.045952 0.000000\n0.000000 0.000000 12.691637\nNb Se\n8 16\ndirect\n0.000210 0.500105 0.250000 Nb\n0.999789 0.499895 0.750000 Nb\n0.500105 0.000210 0.750000 Nb\n0.499895 0.500105 0.250000 Nb\n0.500105 0.499895 0.750000 Nb\n0.000000 0.000000 0.250000 Nb\n0.499895 0.999789 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.166652 0.833347 0.382548 Se\n0.833347 0.166652 0.882548 Se\n0.333333 0.666667 0.617562 Se\n0.333333 0.666667 0.882438 Se\n0.333306 0.166652 0.882548 Se\n0.666667 0.333333 0.382438 Se\n0.166652 0.333306 0.382548 Se\n0.833347 0.166652 0.617452 Se\n0.166652 0.333306 0.117452 Se\n0.833347 0.666694 0.617452 Se\n0.166652 0.833347 0.117452 Se\n0.833347 0.666694 0.882548 Se\n0.666694 0.833347 0.382548 Se\n0.666694 0.833347 0.117452 Se\n0.333306 0.166652 0.617452 Se\n0.666667 0.333333 0.117562 Se\n",
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{
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"created_at": "2022-09-04T14:37:06.693854Z",
"updated_at": "2022-09-04T14:37:06.693884Z",
"structure_string": "Pd2 Pb4 Br12\n1.0\n0.000000 8.362248 0.009271\n6.711787 0.000000 0.000000\n0.000000 -0.131217 -9.543643\nPd Pb Br\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.383336 0.956922 0.722967 Pb\n0.116664 0.456922 0.277033 Pb\n0.616664 0.043078 0.277033 Pb\n0.883336 0.543078 0.722967 Pb\n0.026271 0.116217 0.754533 Br\n0.473729 0.616217 0.245467 Br\n0.973729 0.883783 0.245467 Br\n0.526271 0.383783 0.754533 Br\n0.345372 0.194720 0.053956 Br\n0.825984 0.352708 0.440561 Br\n0.674015 0.852708 0.559439 Br\n0.654627 0.805281 0.946044 Br\n0.325984 0.147292 0.440561 Br\n0.174015 0.647293 0.559439 Br\n0.154627 0.694720 0.946044 Br\n0.845372 0.305280 0.053956 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pd",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Pd",
"density": 6.201778826853014,
"density_atomic": 0.033604986946727866,
"volume": 535.6347862456964,
"volume_molar": 17.920378215133866,
"formula_full": "Pd2 Pb4 Br12",
"formula_reduced": "Pd(PbBr3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.1347568855555556,
"spacegroup": 14
},
{
"id": "jvasp-29609",
"created_at": "2022-09-04T14:38:03.178355Z",
"updated_at": "2022-09-04T14:38:03.178374Z",
"structure_string": "Hg6 As2 Se8 I2\n1.0\n7.865318 -0.000000 0.000000\n-3.932659 6.811565 0.000000\n0.000000 -0.000000 9.991272\nHg As Se I\n6 2 8 2\ndirect\n0.496737 0.993475 0.242917 Hg\n0.503264 0.006526 0.742917 Hg\n0.006526 0.503264 0.242917 Hg\n0.993474 0.496737 0.742917 Hg\n0.496737 0.503264 0.242917 Hg\n0.503264 0.496737 0.742917 Hg\n0.000000 0.000000 0.231451 As\n0.000000 0.000000 0.731451 As\n0.698866 0.849434 0.866563 Se\n0.666667 0.333333 0.603023 Se\n0.150567 0.849434 0.866563 Se\n0.333333 0.666667 0.103023 Se\n0.301134 0.150567 0.366563 Se\n0.849434 0.150567 0.366563 Se\n0.849434 0.698866 0.366563 Se\n0.150567 0.301134 0.866563 Se\n0.333333 0.666667 0.521705 I\n0.666667 0.333333 0.021705 I\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Hg",
"As",
"Se",
"I"
],
"chemical_system": "As-Hg-I-Se",
"density": 6.945354473130187,
"density_atomic": 0.03362703155684967,
"volume": 535.2836443374224,
"volume_molar": 17.908630292920748,
"formula_full": "Hg6 As2 Se8 I2",
"formula_reduced": "Hg3AsSe4I",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.3195939212962961,
"spacegroup": 186
}
]
}