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{
"id": "jvasp-21374",
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"structure_string": "Ba6 Mg2 Ru4 O18\n1.0\n2.906403 -5.034038 -0.000000\n2.906403 5.034038 0.000000\n-0.000000 0.000000 14.042905\nBa Mg Ru O\n6 2 4 18\ndirect\n0.333332 0.666666 0.589061 Ba\n0.666666 0.333332 0.089061 Ba\n0.666666 0.333332 0.410938 Ba\n0.333332 0.666666 0.910938 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.339624 Ru\n0.666666 0.333332 0.839623 Ru\n0.333332 0.666666 0.160376 Ru\n0.666666 0.333332 0.660376 Ru\n0.508097 0.491902 0.750000 O\n0.491902 0.508097 0.250000 O\n0.016196 0.508097 0.250000 O\n0.508097 0.016196 0.750000 O\n0.827207 0.654414 0.915058 O\n0.654414 0.827207 0.415058 O\n0.172791 0.827207 0.415058 O\n0.827207 0.172791 0.915058 O\n0.827207 0.654414 0.584941 O\n0.654414 0.827207 0.084941 O\n0.172791 0.827207 0.084941 O\n0.172792 0.345585 0.415058 O\n0.172792 0.345585 0.084941 O\n0.983803 0.491901 0.750000 O\n0.345585 0.172792 0.584941 O\n0.827207 0.172791 0.584941 O\n0.345585 0.172792 0.915058 O\n0.491901 0.983803 0.250000 O\n",
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{
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"structure_string": "Na6 Be2 Al2 Si4 O16\n1.0\n6.886050 0.000000 0.000000\n0.000000 7.230920 0.000000\n0.000000 0.000000 7.333615\nNa Be Al Si O\n6 2 2 4 16\ndirect\n0.249708 0.285716 0.321835 Na\n0.750292 0.714284 0.321835 Na\n0.500000 0.000000 0.033211 Na\n0.000000 0.500000 0.966788 Na\n0.749708 0.214284 0.678165 Na\n0.250292 0.785716 0.678165 Na\n0.000000 0.500000 0.568603 Be\n0.500000 0.000000 0.431397 Be\n0.000000 0.000000 0.037125 Al\n0.500000 0.500000 0.962875 Al\n0.736880 0.803505 0.739383 Si\n0.236880 0.696495 0.260616 Si\n0.763120 0.303505 0.260616 Si\n0.263120 0.196495 0.739383 Si\n0.079845 0.335046 0.707732 O\n0.579845 0.164954 0.292267 O\n0.295911 0.538874 0.103500 O\n0.823714 0.416640 0.443735 O\n0.543349 0.697820 0.826811 O\n0.676286 0.916640 0.556264 O\n0.323714 0.083360 0.556264 O\n0.043349 0.802179 0.173188 O\n0.456651 0.302179 0.826811 O\n0.420155 0.835046 0.292267 O\n0.204089 0.038874 0.896500 O\n0.795911 0.961126 0.896500 O\n0.176286 0.583360 0.443735 O\n0.704089 0.461126 0.103500 O\n0.956651 0.197820 0.173188 O\n0.920155 0.664954 0.707732 O\n",
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{
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"updated_at": "2022-09-04T14:35:41.507675Z",
"structure_string": "Fe2 H16 Cl4 O8\n1.0\n5.464512 0.000000 -2.092345\n0.000000 6.906605 0.000000\n-0.001212 0.000000 8.409228\nFe H Cl O\n2 16 4 8\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.370422 0.770902 -0.001049 H\n0.629578 0.270902 0.501048 H\n0.629578 0.229099 0.001048 H\n0.372138 0.774571 0.185264 H\n0.627862 0.274570 0.314735 H\n0.627862 0.225430 0.814735 H\n0.372138 0.725430 0.685265 H\n0.370422 0.729099 0.498952 H\n0.109491 0.426615 0.206600 H\n0.109491 0.073385 0.706600 H\n0.890509 0.573385 0.793400 H\n0.112676 0.073087 0.348035 H\n0.887324 0.573087 0.151965 H\n0.887324 0.926914 0.651965 H\n0.112676 0.426913 0.848035 H\n0.890509 0.926616 0.293400 H\n0.323136 0.262617 0.080268 Cl\n0.676864 0.762618 0.419731 Cl\n0.676864 0.737383 0.919732 Cl\n0.323136 0.237383 0.580268 Cl\n0.739514 0.280603 0.435146 O\n0.001359 0.500460 0.750206 O\n0.998641 0.000459 0.749794 O\n0.998641 0.499541 0.249794 O\n0.001359 0.999541 0.250206 O\n0.260486 0.719397 0.564853 O\n0.739514 0.219397 0.935147 O\n0.260485 0.780604 0.064853 O\n",
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{
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"updated_at": "2022-09-04T14:35:44.498761Z",
"structure_string": "Nb20 Al10\n1.0\n5.206993 0.000000 0.000000\n0.000000 10.008033 0.000000\n0.000000 0.000000 10.008033\nNb Al\n20 10\ndirect\n0.000000 0.464787 0.127944 Nb\n0.247711 0.318308 0.681692 Nb\n0.247711 0.681692 0.318308 Nb\n0.252289 0.818308 0.818308 Nb\n0.752289 0.681692 0.318308 Nb\n0.752289 0.318308 0.681692 Nb\n0.252289 0.181692 0.181692 Nb\n0.000000 0.872056 0.535212 Nb\n0.000000 0.127944 0.464787 Nb\n0.500000 0.035212 0.627944 Nb\n0.500000 0.964787 0.372056 Nb\n0.000000 0.535212 0.872056 Nb\n0.500000 0.627944 0.035212 Nb\n0.500000 0.372056 0.964787 Nb\n0.747711 0.818308 0.818308 Nb\n0.000000 0.603715 0.603715 Nb\n0.500000 0.896284 0.103716 Nb\n0.500000 0.103716 0.896284 Nb\n0.000000 0.396284 0.396284 Nb\n0.747711 0.181692 0.181692 Nb\n0.000000 0.738383 0.066881 Al\n0.000000 0.261616 0.933119 Al\n0.500000 0.566881 0.761616 Al\n0.500000 0.433119 0.238383 Al\n0.000000 0.066881 0.738383 Al\n0.500000 0.761616 0.566881 Al\n0.500000 0.238383 0.433119 Al\n0.000000 0.933119 0.261616 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n",
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{
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"structure_string": "Ba4 Zn2 H12 O12\n1.0\n6.557615 0.000000 -0.597324\n0.000000 5.737722 0.000000\n-0.918860 0.000000 9.848841\nBa Zn H O\n4 2 12 12\ndirect\n0.043701 0.502808 0.280714 Ba\n0.543700 -0.002809 0.780715 Ba\n-0.043701 0.497191 0.719285 Ba\n0.456299 0.002809 0.219286 Ba\n0.500000 0.500000 0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.754351 0.813031 0.106076 H\n0.254352 0.686968 0.606076 H\n0.245648 0.186969 0.893924 H\n0.037705 0.783882 0.988672 H\n0.537705 0.716117 0.488673 H\n0.745648 0.313031 0.393925 H\n0.462294 0.283882 0.511328 H\n-0.135091 0.288473 -0.002441 H\n0.364909 0.211527 0.497559 H\n0.135091 0.711526 0.002441 H\n0.635091 0.788473 0.502441 H\n-0.037705 0.216117 0.011328 H\n0.846330 0.290023 0.479987 O\n0.346330 0.209977 -0.020013 O\n0.581725 0.484198 0.774593 O\n0.081725 0.015802 0.274593 O\n0.418275 0.515802 0.225408 O\n0.629925 0.417398 0.216937 O\n0.129926 0.082601 0.716937 O\n0.870074 0.917398 0.283063 O\n0.370074 0.582601 0.783063 O\n0.653669 0.790023 0.020013 O\n-0.081725 -0.015802 0.725407 O\n0.153670 0.709977 0.520013 O\n",
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"structure_string": "Tm6 Fe6 O18\n1.0\n6.055850 -0.000000 0.000000\n-3.027925 5.244521 -0.000000\n-0.000000 -0.000000 11.343713\nTm Fe O\n6 6 18\ndirect\n0.666667 0.333333 0.730849 Tm\n0.666667 0.333333 0.230849 Tm\n0.000000 0.000000 0.278484 Tm\n0.333332 0.666667 0.230849 Tm\n0.000000 0.000000 0.778484 Tm\n0.333332 0.666667 0.730849 Tm\n0.333724 0.333724 0.501130 Fe\n0.666275 0.666276 0.001130 Fe\n0.666276 0.000000 0.501130 Fe\n-0.000000 0.333724 0.001130 Fe\n0.333724 0.000000 0.001130 Fe\n-0.000001 0.666276 0.501130 Fe\n0.638147 0.000000 0.337217 O\n0.695989 0.695990 0.165805 O\n0.695990 0.000000 0.665804 O\n-0.000000 0.304010 0.165805 O\n-0.000001 0.638147 0.337217 O\n0.361852 0.361852 0.337217 O\n0.638147 0.638147 0.837216 O\n0.304010 0.000000 0.165805 O\n0.666667 0.333333 0.021719 O\n0.361853 0.000000 0.837216 O\n0.000000 0.000000 0.477825 O\n0.666667 0.333333 0.521719 O\n-0.000001 0.695990 0.665804 O\n0.000000 0.000000 0.977824 O\n0.304010 0.304010 0.665804 O\n-0.000000 0.361852 0.837216 O\n0.333332 0.666667 0.521719 O\n0.333332 0.666667 0.021719 O\n",
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"structure_string": "Al10 B2 O18\n1.0\n2.863983 -7.559618 0.000000\n2.863983 7.559618 0.000000\n0.000000 0.000000 7.760900\nAl B O\n10 2 18\ndirect\n0.632504 0.864104 0.000771 Al\n0.297058 0.702941 0.666638 Al\n0.443864 0.556135 0.316445 Al\n0.556135 0.443864 0.816445 Al\n0.255276 0.744723 0.314523 Al\n0.702941 0.297058 0.166638 Al\n0.135895 0.367495 0.000771 Al\n0.864104 0.632504 0.500771 Al\n0.367495 0.135895 0.500771 Al\n0.744723 0.255276 0.814523 Al\n0.015526 0.984473 0.778854 B\n0.984473 0.015526 0.278854 B\n0.351862 0.648137 0.462442 O\n0.545468 0.454531 0.428479 O\n0.454531 0.545468 0.928479 O\n0.330427 0.669572 0.131419 O\n0.669572 0.330427 0.631419 O\n0.808988 0.191011 0.065125 O\n0.191011 0.808988 0.565125 O\n0.648137 0.351862 0.962442 O\n0.162185 0.257735 0.214539 O\n0.932818 0.553318 0.300019 O\n0.446681 0.067181 0.300019 O\n0.553318 0.932818 0.800019 O\n0.837814 0.742264 0.714539 O\n0.953964 0.046035 0.907417 O\n0.742264 0.837814 0.214539 O\n0.257735 0.162185 0.714539 O\n0.067181 0.446681 0.800019 O\n0.046035 0.953964 0.407417 O\n",
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"elements": [
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],
"chemical_system": "Al-B-O",
"density": 2.863090963480872,
"density_atomic": 0.08927068871184456,
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"volume_molar": 6.745932900146848,
"formula_full": "Al10 B2 O18",
"formula_reduced": "Al5BO9",
"formula_anonymous": "AB5C9",
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"spacegroup": 36
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{
"id": "jvasp-98126",
"created_at": "2022-09-04T14:35:47.380605Z",
"updated_at": "2022-09-04T14:35:47.380645Z",
"structure_string": "La4 Ga24 Pd2\n1.0\n6.207575 -0.000000 0.000000\n-0.000000 6.207575 -0.000000\n-0.000000 -0.000000 15.623234\nLa Ga Pd\n4 24 2\ndirect\n0.250000 0.750001 0.755213 La\n0.250000 0.750001 0.244787 La\n0.750001 0.250000 0.755213 La\n0.750001 0.250000 0.244787 La\n0.250000 0.250000 0.342372 Ga\n0.000272 0.500273 0.087728 Ga\n0.750001 0.750001 0.816704 Ga\n0.427870 0.572131 0.428710 Ga\n0.750001 0.750001 0.183296 Ga\n0.499728 0.999729 0.087728 Ga\n0.500273 0.499728 0.087728 Ga\n0.999729 0.499728 0.912272 Ga\n0.750001 0.750001 0.657628 Ga\n0.999729 0.000272 0.087728 Ga\n0.250000 0.250000 0.183296 Ga\n0.927870 0.072131 0.571290 Ga\n0.750001 0.750001 0.342372 Ga\n0.250000 0.250000 0.816704 Ga\n0.572131 0.427870 0.571290 Ga\n0.927870 0.427870 0.428710 Ga\n0.250000 0.250000 0.657628 Ga\n0.072131 0.927870 0.428710 Ga\n0.500273 0.000272 0.912272 Ga\n0.427870 0.927870 0.571290 Ga\n0.572131 0.072131 0.428710 Ga\n0.000272 0.999729 0.912272 Ga\n0.499728 0.500273 0.912272 Ga\n0.072131 0.572131 0.571290 Ga\n0.250000 0.750001 0.000000 Pd\n0.750001 0.250000 0.000000 Pd\n",
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"elements": [
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],
"chemical_system": "Ga-La-Pd",
"density": 6.735142164209246,
"density_atomic": 0.04983177607970978,
"volume": 602.0255018005515,
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"formula_full": "La4 Ga24 Pd2",
"formula_reduced": "La2Ga12Pd",
"formula_anonymous": "AB2C12",
"energy_above_hull": 0.0,
"spacegroup": 125
},
{
"id": "jvasp-91258",
"created_at": "2022-09-04T14:35:42.542410Z",
"updated_at": "2022-09-04T14:35:42.542432Z",
"structure_string": "Lu6 Mn6 O18\n1.0\n6.033066 -0.000000 -0.000000\n-3.016533 5.224788 0.000000\n0.000000 0.000000 11.377827\nLu Mn O\n6 6 18\ndirect\n0.000000 0.000000 0.276656 Lu\n0.333334 0.666667 0.231072 Lu\n0.666667 0.333333 0.731073 Lu\n0.333334 0.666667 0.731073 Lu\n0.666667 0.333333 0.231072 Lu\n0.000000 0.000000 0.776657 Lu\n0.333409 0.000000 0.000774 Mn\n0.333409 0.333408 0.500773 Mn\n0.000001 0.666593 0.500773 Mn\n0.000000 0.333408 0.000774 Mn\n0.666592 0.666593 0.000774 Mn\n0.666593 0.000000 0.500773 Mn\n1.000000 0.304359 0.166299 O\n0.695641 0.695641 0.166299 O\n0.695641 0.000000 0.666300 O\n0.666667 0.333333 0.022382 O\n0.304358 0.000000 0.166299 O\n0.637987 0.000000 0.335647 O\n0.637985 0.637985 0.835647 O\n0.000000 0.362016 0.835647 O\n0.000000 0.637985 0.335647 O\n0.362016 0.362016 0.335647 O\n0.362015 0.000000 0.835647 O\n0.000000 0.000000 0.475274 O\n0.000000 0.000000 0.975274 O\n0.333334 0.666667 0.022382 O\n0.666667 0.333333 0.522382 O\n0.333334 0.666667 0.522382 O\n0.304359 0.304359 0.666300 O\n0.000001 0.695641 0.666300 O\n",
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],
"chemical_system": "Lu-Mn-O",
"density": 7.720188245039737,
"density_atomic": 0.08364792631585379,
"volume": 358.6460695596957,
"volume_molar": 7.199390379697464,
"formula_full": "Lu6 Mn6 O18",
"formula_reduced": "LuMnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 185
}
]
}