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{
"id": "jvasp-34736",
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"structure_string": "Ba2 Ag4 Hg4 O8\n1.0\n6.893174 0.000000 0.000000\n0.000000 6.893174 -0.000000\n0.000000 0.000000 7.097046\nBa Ag Hg O\n2 4 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.750000 0.750000 0.500000 Ag\n0.250000 0.250000 0.500000 Ag\n0.500000 0.000000 0.779732 Hg\n0.500000 0.000000 0.220268 Hg\n0.000000 0.500000 0.779732 Hg\n0.000000 0.500000 0.220268 Hg\n0.290612 0.209388 0.210747 O\n0.290612 0.790612 0.789254 O\n0.209388 0.709388 0.210747 O\n0.709388 0.209388 0.789254 O\n0.790612 0.290612 0.210747 O\n0.209388 0.290612 0.789254 O\n0.709388 0.790612 0.210747 O\n0.790612 0.709388 0.789254 O\n",
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{
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"structure_string": "Na6 V2 S6 O2\n1.0\n5.892461 0.000000 0.000000\n0.000000 7.481808 -1.573329\n0.000000 0.008632 7.645439\nNa V S O\n6 2 6 2\ndirect\n0.463779 0.118889 0.881111 Na\n0.483089 0.173753 0.413613 Na\n0.483089 0.586387 0.826247 Na\n0.983089 0.413613 0.173753 Na\n0.963778 0.881111 0.118889 Na\n0.983089 0.826247 0.586387 Na\n0.385235 0.702951 0.297049 V\n0.885235 0.297048 0.702951 V\n0.500752 0.432666 0.186383 S\n0.982894 0.118380 0.881620 S\n0.500752 0.813617 0.567334 S\n0.000752 0.186383 0.432666 S\n0.000752 0.567334 0.813616 S\n0.482894 0.881620 0.118380 S\n0.598970 0.301971 0.698029 O\n0.098970 0.698029 0.301971 O\n",
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{
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
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{
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"updated_at": "2022-09-04T14:37:14.795528Z",
"structure_string": "Ga4 Fe4 S10\n1.0\n3.603000 -0.000040 0.000080\n-1.801528 3.120256 -0.000090\n0.000398 -0.000449 29.988062\nGa Fe S\n4 4 10\ndirect\n0.333291 0.666719 0.911821 Ga\n0.666671 0.333376 0.088179 Ga\n0.666651 0.333396 0.411820 Ga\n0.333401 0.666526 0.588180 Ga\n0.000029 -0.000070 0.704448 Fe\n0.000006 0.000042 0.204446 Fe\n-0.000039 -0.000041 0.795554 Fe\n-0.000014 0.000053 0.295552 Fe\n0.333331 0.666738 0.447387 S\n0.666680 0.333370 0.162974 S\n0.333365 0.666693 0.052612 S\n0.666723 0.333199 0.552613 S\n0.666653 0.333394 0.337025 S\n0.333369 0.666582 0.662974 S\n0.666609 0.333394 0.947388 S\n0.333287 0.666644 0.837026 S\n0.333332 0.666710 0.249999 S\n0.666660 0.333283 0.750001 S\n",
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{
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"created_at": "2022-09-04T14:38:35.736143Z",
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"structure_string": "Ta4 Zn4 Sn2 O16\n1.0\n5.433725 0.001451 -0.040195\n-0.002083 5.938185 -0.001524\n-0.344574 -2.967852 10.450940\nTa Zn Sn O\n4 4 2 16\ndirect\n0.711971 0.283627 0.250764 Ta\n0.785683 0.032992 0.749213 Ta\n0.285689 0.716754 0.749228 Ta\n0.211975 0.967380 0.250771 Ta\n0.778517 0.431089 0.561044 Zn\n0.719113 0.869962 0.438938 Zn\n0.219152 0.569310 0.438948 Zn\n0.278542 0.130432 0.561048 Zn\n0.248817 0.311184 0.000143 Sn\n0.748833 0.689165 -0.000149 Sn\n0.850143 0.547640 0.397887 O\n0.647528 0.149804 0.602095 O\n0.147519 0.452752 0.602095 O\n0.350130 0.850600 0.397897 O\n0.085418 0.931243 0.637942 O\n0.412275 0.293197 0.362084 O\n0.112611 0.682899 0.139163 O\n0.981813 0.833838 0.839261 O\n0.885051 0.317457 0.860835 O\n0.612526 0.456383 0.139146 O\n0.515755 0.994492 0.160701 O\n0.912240 0.069156 0.362047 O\n0.481908 0.005874 0.839291 O\n0.015835 0.166506 0.160713 O\n0.385144 0.543977 0.860835 O\n0.585374 0.707197 0.637891 O\n",
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"formula_full": "Ta4 Zn4 Sn2 O16",
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{
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"created_at": "2022-09-04T14:36:18.884323Z",
"updated_at": "2022-09-04T14:36:18.884353Z",
"structure_string": "Ba2 La1 Ag5 S6\n1.0\n4.274945 -0.000000 0.000000\n-2.137473 6.989349 -0.564309\n0.000000 0.035549 11.279391\nBa La Ag S\n2 1 5 6\ndirect\n0.251449 0.502898 0.708808 Ba\n0.748552 0.497103 0.291191 Ba\n0.500001 0.000000 0.500000 La\n0.357498 0.714994 0.036464 Ag\n0.642504 0.285006 0.963536 Ag\n0.979730 0.959457 0.745488 Ag\n0.020272 0.040543 0.254512 Ag\n0.000000 0.000000 0.000000 Ag\n0.586227 0.172452 0.741247 S\n0.841005 0.682008 0.900371 S\n0.158997 0.317992 0.099629 S\n0.413775 0.827548 0.258753 S\n0.133051 0.266102 0.449087 S\n0.866951 0.733898 0.550912 S\n",
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{
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"created_at": "2022-09-04T14:38:48.166800Z",
"updated_at": "2022-09-04T14:38:48.166828Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.194024 -0.448274 -0.092173\n1.728117 7.356688 -2.176755\n-0.077181 -0.546706 8.806220\nLi Co P O\n4 4 4 16\ndirect\n0.685245 0.477627 0.025192 Li\n0.185233 0.477604 0.525184 Li\n0.451508 0.248881 0.262562 Li\n0.951504 0.248906 0.762552 Li\n0.480923 0.077557 0.543233 Co\n0.155819 0.648929 0.244508 Co\n0.980918 0.077590 0.043231 Co\n0.655808 0.648954 0.744521 Co\n0.477230 0.107470 0.892990 P\n0.977230 0.107446 0.392986 P\n0.159511 0.619070 0.894766 P\n0.659513 0.619040 0.394767 P\n0.910716 0.520113 0.862436 O\n0.410719 0.520077 0.362423 O\n0.819843 0.569009 0.528392 O\n0.319863 0.569035 0.028380 O\n0.808425 0.179448 0.551585 O\n0.308432 0.179477 0.051591 O\n0.726017 0.206441 0.925323 O\n0.565092 0.903829 0.845070 O\n0.328288 0.547079 0.736154 O\n0.828310 0.547039 0.236163 O\n0.071690 0.822716 0.942720 O\n0.571688 0.822686 0.442705 O\n0.816902 0.157470 0.259358 O\n0.065065 0.903800 0.345076 O\n0.226023 0.206409 0.425318 O\n0.316893 0.157483 0.759359 O\n",
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{
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"created_at": "2022-09-04T14:35:52.507303Z",
"updated_at": "2022-09-04T14:35:52.507323Z",
"structure_string": "K2 B2 C8 N8\n1.0\n6.344802 0.000012 -2.796049\n-1.232181 6.224011 -2.796039\n-0.018166 -0.022130 8.555623\nK B C N\n2 2 8 8\ndirect\n0.625000 0.875000 0.249999 K\n0.374999 0.125000 0.749999 K\n0.874999 0.625000 0.749999 B\n0.125000 0.375000 0.250000 B\n0.699921 0.408333 0.622210 C\n0.213877 0.199921 0.122210 C\n0.077711 0.286123 0.377789 C\n0.922288 0.713877 0.622210 C\n0.091666 0.577711 0.877789 C\n0.786122 0.800078 0.877788 C\n0.300078 0.591666 0.377789 C\n0.908333 0.422289 0.122210 C\n0.749951 0.461414 0.032954 N\n0.716995 0.928459 0.967044 N\n0.961414 0.783003 0.532954 N\n0.283004 0.071540 0.032955 N\n0.250048 0.538585 0.967045 N\n0.571540 0.249951 0.532954 N\n0.038585 0.216996 0.467045 N\n0.428459 0.750049 0.467045 N\n",
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{
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"created_at": "2022-09-04T14:38:53.041651Z",
"updated_at": "2022-09-04T14:38:53.041676Z",
"structure_string": "Fe6 P4 O20\n1.0\n7.212602 0.000000 0.000000\n-0.000000 6.331355 3.468191\n-0.000000 -0.054858 7.351044\nFe P O\n6 4 20\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.220584 0.775310 0.744723 Fe\n0.720584 0.724688 0.255277 Fe\n0.779416 0.224689 0.255277 Fe\n0.279416 0.275310 0.744723 Fe\n0.638687 0.989076 0.748156 P\n0.138687 0.510922 0.251843 P\n0.361313 0.010923 0.251843 P\n0.861313 0.489077 0.748156 P\n0.720589 0.402119 0.930223 O\n0.855483 0.009228 0.195896 O\n0.355483 0.490772 0.804104 O\n0.256963 0.933477 0.454708 O\n0.756963 0.566521 0.545292 O\n0.743037 0.066521 0.545292 O\n0.243037 0.433478 0.454708 O\n0.220589 0.097880 0.069777 O\n0.779411 0.902118 0.930223 O\n0.482275 0.838467 0.248556 O\n0.017724 0.338467 0.248556 O\n0.517724 0.161532 0.751444 O\n0.982275 0.661532 0.751444 O\n0.644517 0.509227 0.195896 O\n0.014304 0.704772 0.209327 O\n0.514304 0.795226 0.790673 O\n0.985695 0.295227 0.790672 O\n0.485696 0.204772 0.209327 O\n0.279411 0.597880 0.069777 O\n0.144517 -0.009228 0.804104 O\n",
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{
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"created_at": "2022-09-04T14:37:53.010182Z",
"updated_at": "2022-09-04T14:37:53.010213Z",
"structure_string": "Na4 Cu4 P4 O16\n1.0\n4.822789 0.000000 0.000000\n0.000000 7.162010 0.000000\n0.000000 0.000000 9.757818\nNa Cu P O\n4 4 4 16\ndirect\n0.987213 0.726945 0.811078 Na\n0.512787 0.273055 0.311078 Na\n0.012787 0.226945 0.688922 Na\n0.487213 0.773055 0.188922 Na\n0.494072 0.438582 0.955279 Cu\n-0.005928 0.061418 0.044721 Cu\n0.505928 0.938582 0.544721 Cu\n0.005928 0.561418 0.455279 Cu\n0.432950 0.022108 0.866866 P\n0.567050 0.522108 0.633135 P\n0.932950 0.477892 0.133135 P\n0.067050 0.977892 0.366865 P\n0.707304 0.388334 0.527423 O\n0.701289 0.718392 0.604891 O\n0.329346 0.960845 0.723250 O\n0.170654 0.039155 0.223250 O\n0.247921 0.520104 0.624451 O\n0.252079 0.479896 0.124451 O\n0.201289 0.781608 0.395109 O\n0.747921 0.979896 0.375549 O\n0.670654 0.460845 0.776750 O\n0.207304 0.111666 0.472577 O\n0.792696 0.611666 0.027423 O\n0.752079 0.020104 0.875549 O\n0.798712 0.281608 0.104891 O\n0.829346 0.539155 0.276750 O\n0.298711 0.218392 0.895109 O\n0.292696 0.888334 0.972577 O\n",
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{
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"created_at": "2022-09-04T14:38:15.415766Z",
"updated_at": "2022-09-04T14:38:15.415794Z",
"structure_string": "Ba4 Sb4 O14\n1.0\n-3.892474 5.369704 4.031156\n3.892474 -5.369704 4.031156\n3.892474 5.369704 -4.031156\nBa Sb O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.203742 0.291937 0.911803 O\n0.119867 0.708063 0.411803 O\n0.545602 0.227847 0.922046 O\n0.454397 0.376444 0.682244 O\n0.194200 0.376444 0.422046 O\n0.805800 0.623556 0.577953 O\n0.880133 0.291937 0.588196 O\n0.545603 0.623556 0.317755 O\n0.796258 0.708063 0.088196 O\n0.597878 0.847877 0.749999 O\n0.402122 0.152122 0.250000 O\n0.805800 0.227848 0.182244 O\n0.454398 0.772153 0.077953 O\n0.194200 0.772152 0.817755 O\n",
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{
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"created_at": "2022-09-04T14:36:12.530646Z",
"updated_at": "2022-09-04T14:36:12.530667Z",
"structure_string": "Li12 H24 Rh4\n1.0\n8.450976 0.000000 0.000000\n-0.000000 4.733829 0.000000\n0.000000 0.000000 8.424524\nLi H Rh\n12 24 4\ndirect\n0.543182 0.250000 0.871822 Li\n0.276601 0.750000 0.745500 Li\n0.223399 0.250000 0.245500 Li\n0.723399 0.250000 0.254500 Li\n0.601116 0.750000 0.478760 Li\n0.101115 0.750000 0.021240 Li\n0.776601 0.750000 0.754499 Li\n0.898885 0.250000 0.978760 Li\n0.956819 0.750000 0.371822 Li\n0.456818 0.750000 0.128177 Li\n0.043182 0.250000 0.628177 Li\n0.398885 0.250000 0.521239 Li\n0.607244 0.005055 0.679306 H\n0.107243 0.494945 0.820693 H\n0.614500 0.250000 0.441694 H\n0.114499 0.250000 0.058306 H\n0.385501 0.750000 0.558306 H\n0.833545 0.250000 0.766633 H\n0.333545 0.250000 0.733366 H\n0.166456 0.750000 0.233366 H\n0.666456 0.750000 0.266633 H\n0.892757 0.994946 0.179306 H\n0.885501 0.750000 0.941694 H\n0.392757 0.505055 0.320694 H\n0.347075 0.498195 0.968443 H\n0.392757 0.994946 0.320694 H\n0.107243 0.005055 0.820693 H\n0.607244 0.494945 0.679306 H\n0.847075 0.001805 0.531556 H\n0.652925 -0.001805 0.031556 H\n0.152925 0.501805 0.468443 H\n0.652925 0.501805 0.031556 H\n0.152925 -0.001805 0.468443 H\n0.347075 0.001805 0.968443 H\n0.847075 0.498195 0.531556 H\n0.892757 0.505055 0.179306 H\n0.272997 0.750000 0.396172 Rh\n0.727003 0.250000 0.603828 Rh\n0.227003 0.250000 0.896172 Rh\n0.772997 0.750000 0.103828 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"H",
"Rh"
],
"chemical_system": "H-Li-Rh",
"density": 2.5576383501783946,
"density_atomic": 0.118684822674424,
"volume": 337.0270865191241,
"volume_molar": 5.074061387377159,
"formula_full": "Li12 H24 Rh4",
"formula_reduced": "Li3H6Rh",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.4010983,
"spacegroup": 62
}
]
}