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{
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"structure_string": "Ca4 B6 H26 O26\n1.0\n7.927899 -0.017169 -0.651993\n-3.282973 8.601988 -3.487014\n-0.016008 -0.008041 7.249991\nCa B H O\n4 6 26 26\ndirect\n0.917712 0.965123 0.741138 Ca\n0.082288 0.034877 0.258863 Ca\n0.886873 0.329593 0.581310 Ca\n0.113127 0.670408 0.418691 Ca\n0.716675 0.973316 0.364653 B\n0.283326 0.026684 0.635348 B\n0.761802 0.711631 0.310609 B\n0.238199 0.288369 0.689392 B\n0.469138 0.711023 0.138720 B\n0.530862 0.288977 0.861281 B\n0.430065 0.142082 0.108383 H\n0.562171 0.003943 0.834786 H\n0.437830 0.996057 0.165215 H\n0.990337 0.690495 0.808898 H\n0.009664 0.309505 0.191103 H\n0.457087 0.623109 0.422140 H\n0.568190 0.351122 0.345444 H\n0.431810 0.648878 0.654557 H\n0.542913 0.376891 0.577861 H\n0.569935 0.857918 0.891618 H\n0.853092 0.369697 0.149794 H\n0.211163 0.226205 0.066022 H\n0.146909 0.630303 0.850207 H\n0.501455 0.431213 0.132051 H\n0.788837 0.773795 0.933979 H\n0.371397 0.913804 0.369954 H\n0.749894 0.056965 0.135690 H\n0.250107 0.943035 0.864311 H\n0.744130 0.593667 0.507187 H\n0.628603 0.086196 0.630047 H\n0.905121 0.705275 0.084881 H\n0.094880 0.294725 0.915120 H\n0.223742 0.533538 0.023244 H\n0.776258 0.466462 0.976757 H\n0.255870 0.406333 0.492814 H\n0.498546 0.568788 0.867949 H\n0.950897 0.389587 0.260385 O\n0.512117 0.680931 0.931070 O\n0.487883 0.319069 0.068931 O\n0.529658 0.880917 0.255789 O\n0.470342 0.119083 0.744212 O\n0.642032 0.954672 0.878014 O\n0.079508 0.181306 0.051642 O\n0.357968 0.045328 0.121987 O\n0.049103 0.610414 0.739616 O\n0.726844 0.355711 0.875206 O\n0.920492 0.818694 0.948359 O\n0.273156 0.644289 0.124795 O\n0.817223 0.691897 0.499151 O\n0.564894 0.639332 0.240471 O\n0.132367 0.357966 0.833366 O\n0.867633 0.642035 0.166635 O\n0.182778 0.308103 0.500850 O\n0.170915 0.121110 0.639660 O\n0.829085 0.878890 0.360341 O\n0.197551 0.910343 0.719683 O\n0.802449 0.089658 0.280318 O\n0.260389 0.926725 0.418658 O\n0.739611 0.073275 0.581343 O\n0.631984 0.394108 0.488066 O\n0.435106 0.360668 0.759530 O\n0.368016 0.605893 0.511935 O\n",
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{
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"created_at": "2022-09-04T14:36:33.557237Z",
"updated_at": "2022-09-04T14:36:33.557253Z",
"structure_string": "Pb2 C2 Cl2 O4\n1.0\n4.172651 -0.009439 0.282658\n0.022388 4.172627 0.282582\n0.025049 0.024687 9.445239\nPb C Cl O\n2 2 2 4\ndirect\n0.780772 0.780786 0.777339 Pb\n0.219228 0.219215 0.222661 Pb\n0.631814 0.368185 0.500001 C\n0.368187 0.631814 0.499999 C\n0.729496 0.729490 0.114440 Cl\n0.270505 0.270511 0.885560 Cl\n0.328024 0.789749 0.609491 O\n0.210251 0.671980 0.390510 O\n0.789749 0.328021 0.609490 O\n0.671976 0.210252 0.390510 O\n",
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{
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"created_at": "2022-09-04T14:36:12.981403Z",
"updated_at": "2022-09-04T14:36:12.981434Z",
"structure_string": "Li4 Ni4 As4 O16\n1.0\n4.897640 -0.000000 0.000000\n0.000000 5.920657 0.000000\n0.000000 0.000000 10.327011\nLi Ni As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.993660 0.750000 0.729239 Ni\n0.493660 0.250000 0.770761 Ni\n0.006340 0.250000 0.270761 Ni\n0.506340 0.750000 0.229239 Ni\n0.062219 0.750000 0.406578 As\n0.562219 0.250000 0.093422 As\n0.937781 0.250000 0.593422 As\n0.437781 0.750000 0.906578 As\n0.228383 0.975619 0.330683 O\n0.728383 0.024381 0.169317 O\n0.228383 0.524381 0.330683 O\n0.728383 0.475619 0.169317 O\n0.771617 0.024381 0.669317 O\n0.271617 0.975619 0.830683 O\n0.292870 0.750000 0.059382 O\n0.286720 0.250000 0.594324 O\n0.707130 0.250000 0.940618 O\n0.207130 0.750000 0.559382 O\n0.713280 0.750000 0.405676 O\n0.213280 0.250000 0.094324 O\n0.271617 0.524381 0.830683 O\n0.786720 0.750000 0.905676 O\n0.792870 0.250000 0.440618 O\n0.771617 0.475619 0.669317 O\n",
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{
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"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n6.933829 0.000000 4.003248\n2.311276 6.537277 4.003248\n0.000000 0.000000 8.006497\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746004 0.253997 0.253997 Br\n0.253997 0.253997 0.746004 Br\n0.253997 0.746004 0.746004 Br\n0.253997 0.746004 0.253997 Br\n0.746004 0.253997 0.746004 Br\n0.746004 0.746004 0.253997 Br\n",
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{
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"structure_string": "K4 U4 Cr4 O24\n1.0\n6.408733 0.000000 -1.611873\n0.000000 8.353596 0.000000\n0.007423 0.000000 10.428924\nK U Cr O\n4 4 4 24\ndirect\n0.960412 0.732256 0.150911 K\n0.039588 0.232256 0.349089 K\n0.039587 0.267744 0.849089 K\n0.960411 0.767745 0.650910 K\n0.483172 0.023462 0.177743 U\n0.516827 0.523462 0.322257 U\n0.516827 0.976539 0.822257 U\n0.483172 0.476539 0.677742 U\n0.377028 0.643021 0.946642 Cr\n0.622971 0.143021 0.553358 Cr\n0.622971 0.356980 0.053358 Cr\n0.377028 0.856980 0.446642 Cr\n0.533919 0.157570 0.991407 O\n0.134904 0.868177 0.444164 O\n0.865096 0.368177 0.055836 O\n0.201841 0.430210 0.625093 O\n0.798157 0.930211 0.874907 O\n0.798158 0.569790 0.374907 O\n0.201842 0.069790 0.125093 O\n0.533919 0.342430 0.491407 O\n0.466080 0.842431 0.008593 O\n0.466080 0.657570 0.508592 O\n0.764253 0.521486 0.736516 O\n0.408822 0.791557 0.284712 O\n0.235746 0.478515 0.263485 O\n0.764253 0.978515 0.236515 O\n0.591177 0.208443 0.715287 O\n0.408822 0.708444 0.784712 O\n0.134903 0.631823 0.944163 O\n0.591177 0.291557 0.215288 O\n0.450702 0.063656 0.396219 O\n0.549297 0.563656 0.103781 O\n0.549297 0.936345 0.603781 O\n0.450702 0.436345 0.896218 O\n0.235746 0.021486 0.763484 O\n0.865095 0.131823 0.555836 O\n",
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{
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"created_at": "2022-09-04T14:36:14.093903Z",
"updated_at": "2022-09-04T14:36:14.093937Z",
"structure_string": "Fe1 Ag3 C6 N6\n1.0\n6.453031 -0.000000 -0.000000\n-3.226515 5.588488 -0.000000\n-0.000000 0.000000 7.609295\nFe Ag C N\n1 3 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.768000 0.768000 0.153123 C\n0.000001 0.768000 0.846876 C\n0.232000 0.232000 0.846876 C\n1.000000 0.232000 0.153123 C\n0.768001 1.000000 0.846876 C\n0.232000 0.000000 0.153123 C\n0.000000 0.358878 0.262873 N\n0.641122 0.000000 0.737126 N\n0.358878 0.358878 0.737126 N\n0.641123 0.641122 0.262873 N\n1.000000 0.641122 0.737126 N\n0.358879 1.000000 0.262873 N\n",
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{
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"created_at": "2022-09-04T14:36:32.887542Z",
"updated_at": "2022-09-04T14:36:32.887564Z",
"structure_string": "Li2 Ti1 Te3 O12\n1.0\n0.000000 4.923848 0.027310\n8.466203 0.000000 0.000000\n0.000000 -0.096804 -5.180749\nLi Ti Te O\n2 1 3 12\ndirect\n0.000000 0.695738 0.500000 Li\n0.500001 0.823293 0.500000 Li\n0.000000 0.906490 0.000000 Ti\n0.500000 0.589217 -0.000000 Te\n0.000000 0.080332 0.500000 Te\n0.500001 0.388725 0.500000 Te\n0.797631 0.065954 0.806561 O\n0.287386 0.567476 0.670190 O\n0.205547 0.908958 0.675494 O\n0.248940 0.242631 0.647735 O\n0.751061 0.242631 0.352265 O\n0.202370 0.065954 0.193439 O\n0.712615 0.567476 0.329810 O\n0.709015 0.418655 0.820783 O\n0.290987 0.418655 0.179217 O\n0.259815 0.741037 0.143868 O\n0.794455 0.908958 0.324506 O\n0.740187 0.741037 0.856132 O\n",
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{
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"created_at": "2022-09-04T14:36:37.836375Z",
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"structure_string": "Rb2 In1 Ga1 I6\n1.0\n7.326347 -0.000000 4.229869\n2.442116 6.907347 4.229869\n-0.000000 -0.000000 8.459737\nRb In Ga I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n0.747406 0.252594 0.252594 I\n0.252594 0.252594 0.747406 I\n0.252595 0.747406 0.747406 I\n0.252595 0.747406 0.252594 I\n0.747406 0.252594 0.747406 I\n0.747406 0.747406 0.252594 I\n",
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{
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"structure_string": "Ca4 B12 H12 O28\n1.0\n8.199771 0.000000 -1.236772\n0.000000 8.177493 0.000000\n-0.017415 0.000000 7.260386\nCa B H O\n4 12 12 28\ndirect\n0.388577 0.293375 0.076107 Ca\n0.111423 0.793375 0.923894 Ca\n0.611423 0.706625 0.923894 Ca\n0.888577 0.206625 0.076107 Ca\n0.213377 0.190594 0.482769 B\n0.286623 0.690594 0.517231 B\n0.786623 0.809405 0.517232 B\n0.713377 0.309405 0.482769 B\n0.109702 0.148088 0.778793 B\n0.390298 0.648088 0.221208 B\n0.609702 0.351911 0.778793 B\n0.667152 0.038953 0.310458 B\n0.832847 0.538953 0.689543 B\n0.332847 0.961047 0.689543 B\n0.167152 0.461047 0.310458 B\n0.890298 0.851911 0.221208 B\n0.875018 0.048302 0.686078 H\n0.922152 0.612847 0.135521 H\n0.422152 0.887153 0.135521 H\n0.077848 0.387153 0.864480 H\n0.624981 0.548302 0.313923 H\n0.577847 0.112847 0.864480 H\n0.375018 0.451698 0.686078 H\n0.427797 0.045124 0.353359 H\n0.072202 0.545124 0.646642 H\n0.572202 0.954875 0.646642 H\n0.927797 0.454876 0.353359 H\n0.124981 0.951697 0.313923 H\n0.490089 0.052485 0.244669 O\n0.459096 0.454255 0.797037 O\n0.040904 0.954255 0.202964 O\n0.540904 0.545745 0.202964 O\n0.959096 0.045745 0.797037 O\n0.899624 0.777100 0.404051 O\n0.009910 0.552485 0.755331 O\n0.399624 0.722899 0.404051 O\n0.100375 0.222899 0.595949 O\n0.804350 0.451675 0.507557 O\n0.695649 0.951675 0.492444 O\n0.600375 0.277101 0.595950 O\n0.509910 0.947515 0.755331 O\n0.762239 0.708237 0.662311 O\n0.737760 0.208237 0.337690 O\n0.262239 0.791762 0.662311 O\n0.237760 0.291763 0.337689 O\n0.254155 0.044840 0.830481 O\n0.245844 0.544840 0.169520 O\n0.745844 0.955159 0.169520 O\n0.754155 0.455159 0.830481 O\n0.616199 0.221664 0.922517 O\n0.883800 0.721663 0.077484 O\n0.383800 0.778336 0.077483 O\n0.116199 0.278336 0.922517 O\n0.195649 0.548324 0.492444 O\n0.990089 0.447515 0.244669 O\n0.304350 0.048324 0.507557 O\n",
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{
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"structure_string": "K2 Rb1 Au1 F6\n1.0\n5.745159 -0.000000 3.316970\n1.915053 5.416588 3.316970\n-0.000000 -0.000000 6.633938\nK Rb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.773397 0.226603 0.226603 F\n0.226602 0.226603 0.773398 F\n0.226602 0.773398 0.773398 F\n0.226602 0.773398 0.226603 F\n0.773397 0.226603 0.773398 F\n0.773397 0.773398 0.226603 F\n",
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{
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"created_at": "2022-09-04T14:36:14.039030Z",
"updated_at": "2022-09-04T14:36:14.039055Z",
"structure_string": "Ba1 Bi4 Cl2 O6\n1.0\n3.966970 0.000000 -0.501521\n-0.063405 3.966463 -0.501521\n0.018483 0.018781 16.086112\nBa Bi Cl O\n1 4 2 6\ndirect\n0.499999 0.500000 0.000000 Ba\n0.211045 0.211045 0.422089 Bi\n0.788953 0.788954 0.577910 Bi\n0.910735 0.910736 0.821474 Bi\n0.089263 0.089263 0.178526 Bi\n0.332854 0.332854 0.665710 Cl\n0.667144 0.667145 0.334290 Cl\n0.441318 0.941319 0.882639 O\n0.058679 0.558680 0.117360 O\n0.558680 0.058680 0.117361 O\n0.941319 0.441319 0.882639 O\n0.249999 0.749999 0.500000 O\n0.749999 0.250000 0.500000 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Bi",
"Cl",
"O"
],
"chemical_system": "Ba-Bi-Cl-O",
"density": 7.477731279130345,
"density_atomic": 0.05134542305985946,
"volume": 253.18712409564444,
"volume_molar": 11.728680768642757,
"formula_full": "Ba1 Bi4 Cl2 O6",
"formula_reduced": "BaBi4(ClO3)2",
"formula_anonymous": "AB2C4D6",
"energy_above_hull": 1.5831471003846154,
"spacegroup": 139
},
{
"id": "jvasp-90711",
"created_at": "2022-09-04T14:36:18.789922Z",
"updated_at": "2022-09-04T14:36:18.789941Z",
"structure_string": "Ba2 Ag2 S2 F2\n1.0\n4.267831 0.000000 0.000000\n0.000000 4.267831 0.000000\n0.000000 0.000000 9.339018\nBa Ag S F\n2 2 2 2\ndirect\n0.750000 0.750000 0.831571 Ba\n0.250000 0.250000 0.168429 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.322414 S\n0.250000 0.250000 0.677586 S\n0.250000 0.750000 0.000000 F\n0.750000 0.250000 0.000000 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Ag",
"S",
"F"
],
"chemical_system": "Ag-Ba-F-S",
"density": 5.7840817736157835,
"density_atomic": 0.04702993161226394,
"volume": 170.10443616962118,
"volume_molar": 12.804910731423675,
"formula_full": "Ba2 Ag2 S2 F2",
"formula_reduced": "BaAgSF",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 129
}
]
}