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{
"id": "jvasp-19396",
"created_at": "2022-09-04T14:37:36.119649Z",
"updated_at": "2022-09-04T14:37:36.119676Z",
"structure_string": "Ca4 Sb2 Mo2 O12\n1.0\n0.000000 5.559729 -0.035266\n8.036466 0.000000 0.000000\n0.000000 0.026688 -5.819631\nCa Sb Mo O\n4 2 2 12\ndirect\n0.482009 0.250000 0.565390 Ca\n0.517991 0.750000 0.434611 Ca\n0.011405 0.250000 0.057845 Ca\n0.988596 0.750000 0.942155 Ca\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.329967 0.438922 0.288769 O\n0.599893 0.250000 0.962587 O\n0.670033 0.938922 0.711232 O\n0.116466 0.750000 0.545839 O\n0.206474 0.059747 0.820194 O\n0.793527 0.940254 0.179807 O\n0.206474 0.440254 0.820194 O\n0.329967 0.061078 0.288769 O\n0.883535 0.250000 0.454161 O\n0.670033 0.561079 0.711232 O\n0.793527 0.559747 0.179807 O\n0.400108 0.750000 0.037414 O\n",
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{
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"updated_at": "2022-09-04T14:37:40.573756Z",
"structure_string": "K2 Cu8 As2 S8\n1.0\n0.000000 6.541521 -0.029325\n6.432837 0.000000 0.000000\n0.000000 -2.137219 -9.376326\nK Cu As S\n2 8 2 8\ndirect\n0.675795 0.028965 0.137966 K\n0.324205 0.528966 0.862035 K\n0.922561 0.909209 0.877228 Cu\n0.367931 0.032150 0.614071 Cu\n0.632069 0.532150 0.385930 Cu\n0.077439 0.409209 0.122773 Cu\n0.020850 0.665602 0.487467 Cu\n0.293947 0.381527 0.455690 Cu\n0.979150 0.165602 0.512534 Cu\n0.706053 0.881528 0.544310 Cu\n0.802755 0.384297 0.749861 As\n0.197245 0.884297 0.250140 As\n0.390233 0.620359 0.187246 S\n0.939574 0.399593 0.339840 S\n0.836595 0.587706 0.951328 S\n0.060426 0.899594 0.660161 S\n0.609767 0.120359 0.812755 S\n0.163405 0.087706 0.048673 S\n0.537876 0.582692 0.602689 S\n0.462124 0.082692 0.397312 S\n",
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{
"id": "jvasp-40929",
"created_at": "2022-09-04T14:37:42.031348Z",
"updated_at": "2022-09-04T14:37:42.031370Z",
"structure_string": "K1 Zn4 Sb3 O12\n1.0\n5.504045 3.177761 2.463512\n-5.504044 3.177762 2.463512\n-0.000000 -6.355523 2.463512\nK Zn Sb O\n1 4 3 12\ndirect\n0.508880 0.508879 0.508879 K\n0.025414 0.637357 0.508034 Zn\n0.508034 0.025414 0.637357 Zn\n0.637359 0.508034 0.025413 Zn\n0.987495 0.987494 0.987495 Zn\n0.067152 0.193134 0.652722 Sb\n0.193134 0.652721 0.067153 Sb\n0.652722 0.067152 0.193135 Sb\n0.734469 0.161845 0.534511 O\n0.116992 0.319450 0.986397 O\n0.319451 0.986396 0.116992 O\n0.986396 0.116991 0.319451 O\n0.391101 0.252648 0.729213 O\n0.654815 0.962685 0.891798 O\n0.729214 0.391100 0.252647 O\n0.252647 0.729212 0.391102 O\n0.534512 0.734468 0.161845 O\n0.891798 0.654814 0.962686 O\n0.962686 0.891798 0.654814 O\n0.161845 0.534512 0.734469 O\n",
"nsites": 20,
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{
"id": "jvasp-88015",
"created_at": "2022-09-04T14:37:52.244600Z",
"updated_at": "2022-09-04T14:37:52.244628Z",
"structure_string": "Ca4 Nb4 O12\n1.0\n5.537983 -0.000000 0.000000\n0.000000 5.717710 0.000000\n0.000000 0.000000 7.950385\nCa Nb O\n4 4 12\ndirect\n0.989146 0.946042 0.750000 Ca\n0.489147 0.553958 0.250000 Ca\n0.510853 0.446042 0.750000 Ca\n0.010853 0.053958 0.250000 Ca\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.407687 0.029493 0.750000 O\n0.907686 0.470507 0.250000 O\n0.802292 0.202493 0.548291 O\n0.802292 0.202493 0.951710 O\n0.302293 0.297507 0.048291 O\n0.697707 0.702493 0.548291 O\n0.197707 0.797507 0.451710 O\n0.197707 0.797507 0.048291 O\n0.697707 0.702493 0.951710 O\n0.302293 0.297507 0.451710 O\n0.592313 0.970507 0.250000 O\n0.092313 0.529493 0.750000 O\n",
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"density_atomic": 0.07944527872575098,
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{
"id": "jvasp-39059",
"created_at": "2022-09-04T14:37:52.254944Z",
"updated_at": "2022-09-04T14:37:52.254967Z",
"structure_string": "U2 Cd2 Pb4 O12\n1.0\n0.000000 5.938811 0.005680\n6.126901 0.000000 0.000000\n0.000000 -5.857785 -8.546633\nU Cd Pb O\n2 2 4 12\ndirect\n-0.000001 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 -0.000000 Cd\n0.499999 0.500000 0.500000 Cd\n0.258463 0.039289 0.254702 Pb\n0.741536 0.539289 0.245297 Pb\n0.741536 0.960711 0.745297 Pb\n0.258462 0.460711 0.754702 Pb\n0.860951 0.964624 0.261435 O\n0.139048 0.464624 0.238565 O\n0.335521 0.180381 0.540426 O\n0.664477 0.680381 0.959573 O\n0.664478 0.819619 0.459574 O\n0.230572 0.716901 0.553655 O\n0.769426 0.283099 0.446344 O\n0.230573 0.783099 0.053655 O\n0.860950 0.535376 0.761435 O\n0.769426 0.216901 0.946344 O\n0.335521 0.319619 0.040426 O\n0.139048 0.035376 0.738564 O\n",
"nsites": 20,
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{
"id": "jvasp-25634",
"created_at": "2022-09-04T14:37:42.239590Z",
"updated_at": "2022-09-04T14:37:42.239611Z",
"structure_string": "Ba4 Ca2 U2 O12\n1.0\n0.000000 6.208028 0.002653\n6.159079 0.000000 0.000000\n0.000000 -6.185932 -8.707640\nBa Ca U O\n4 2 2 12\ndirect\n0.245087 0.016984 0.250413 Ba\n0.754914 0.516984 0.249588 Ba\n0.754914 0.983017 0.749588 Ba\n0.245087 0.483016 0.750413 Ba\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.305457 0.489244 0.235699 O\n0.305457 0.010756 0.735699 O\n0.779682 0.283918 0.036279 O\n0.220319 0.716082 0.963722 O\n0.824311 0.758939 0.038578 O\n0.694544 0.510756 0.764301 O\n0.779682 0.216082 0.536279 O\n0.175690 0.258939 0.461422 O\n0.175690 0.241061 0.961422 O\n0.220319 0.783919 0.463722 O\n0.694544 0.989244 0.264301 O\n0.824311 0.741061 0.538578 O\n",
"nsites": 20,
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"formula_full": "Ba4 Ca2 U2 O12",
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},
{
"id": "jvasp-5332",
"created_at": "2022-09-04T14:37:41.942822Z",
"updated_at": "2022-09-04T14:37:41.942843Z",
"structure_string": "Re4 Cl16\n1.0\n0.000000 6.393003 -0.003578\n6.225823 0.000000 0.000000\n0.000000 -0.766632 -12.053876\nRe Cl\n4 16\ndirect\n0.314487 0.261130 0.186563 Re\n0.685513 0.261130 0.313437 Re\n0.685513 0.738869 0.813437 Re\n0.314487 0.738869 0.686563 Re\n0.863615 0.433810 0.867040 Cl\n0.136385 0.433810 0.632961 Cl\n0.368464 0.408718 0.373847 Cl\n0.631536 0.408718 0.126154 Cl\n0.631536 0.591281 0.626154 Cl\n0.368464 0.591281 0.873847 Cl\n0.248617 0.103637 0.017134 Cl\n0.751383 0.896363 0.982867 Cl\n0.863615 0.566189 0.367040 Cl\n0.248617 0.896363 0.517134 Cl\n0.500000 0.063620 0.750000 Cl\n0.500000 0.936380 0.250000 Cl\n0.000000 0.915635 0.750000 Cl\n0.000000 0.084364 0.250000 Cl\n0.751383 0.103637 0.482867 Cl\n0.136385 0.566189 0.132961 Cl\n",
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{
"id": "jvasp-49939",
"created_at": "2022-09-04T14:37:52.308173Z",
"updated_at": "2022-09-04T14:37:52.308191Z",
"structure_string": "Hf8 N8 O4\n1.0\n5.402064 -0.002886 0.001207\n0.006363 6.449631 0.000894\n0.038930 1.602346 6.797330\nHf N O\n8 8 4\ndirect\n0.712248 0.870702 0.151123 Hf\n0.702073 0.371072 0.152654 Hf\n0.197625 0.322644 0.346692 Hf\n0.214523 0.821795 0.343084 Hf\n0.770054 0.504921 0.609978 Hf\n0.765804 0.008078 0.606012 Hf\n0.309979 0.692758 0.867774 Hf\n0.275316 0.184919 0.894895 Hf\n0.546023 0.431768 0.866851 N\n0.548624 0.952781 0.865011 N\n0.042719 0.247890 0.637756 N\n0.522490 0.773995 0.528230 N\n0.422717 0.108466 0.193755 N\n0.925902 0.582916 0.312261 N\n0.428895 0.616309 0.179746 N\n0.924712 0.079900 0.308005 N\n0.057904 0.901464 -0.001421 O\n0.553215 0.288438 0.490397 O\n0.025060 0.748551 0.644765 O\n0.054105 0.414399 0.002430 O\n",
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"formula_full": "Hf8 N8 O4",
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},
{
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"created_at": "2022-09-04T14:37:51.417610Z",
"updated_at": "2022-09-04T14:37:51.417637Z",
"structure_string": "Li2 Mn2 C4 O12\n1.0\n5.354593 0.007006 -0.237159\n2.669880 6.001510 -0.120894\n2.054511 0.005120 7.635646\nLi Mn C O\n2 2 4 12\ndirect\n0.518278 -0.055352 0.683437 Li\n0.214417 0.552821 0.183408 Li\n0.613283 0.515159 0.500211 Mn\n0.879634 0.982291 0.000247 Mn\n0.350736 0.594939 0.790077 C\n0.918331 0.107775 0.700860 C\n0.696979 0.902496 0.290123 C\n0.777890 0.389519 0.200861 C\n0.923477 0.455865 0.276281 O\n0.526533 0.426979 0.299452 O\n0.955696 0.884224 0.241296 O\n0.591008 0.862976 0.441444 O\n0.905285 0.197049 0.555434 O\n0.704437 0.070471 0.799609 O\n0.591254 0.613105 0.741287 O\n0.274245 0.537978 0.660838 O\n0.563431 0.959593 0.160924 O\n0.205255 0.634439 0.941408 O\n0.130383 0.041446 0.776169 O\n0.854401 0.300099 0.055470 O\n",
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"formula_full": "Li2 Mn2 C4 O12",
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{
"id": "jvasp-57075",
"created_at": "2022-09-04T14:37:41.860507Z",
"updated_at": "2022-09-04T14:37:41.860528Z",
"structure_string": "Cd2 Hg4 S2 O12\n1.0\n6.863074 0.022566 0.051200\n3.292233 6.529179 -0.033359\n3.017050 0.928499 6.737465\nCd Hg S O\n2 4 2 12\ndirect\n0.671192 0.871237 0.775086 Cd\n0.328807 0.128764 0.224913 Cd\n0.162903 0.361718 0.779781 Hg\n0.334576 0.635228 0.220405 Hg\n0.665422 0.364774 0.779594 Hg\n0.837096 0.638283 0.220218 Hg\n0.207964 0.864834 0.699038 S\n0.792035 0.135167 0.300961 S\n0.682946 0.308442 0.418544 O\n0.142642 0.467192 0.273320 O\n0.199848 0.064395 0.566719 O\n0.857357 0.532809 0.726679 O\n0.800151 0.935606 0.433280 O\n0.967841 0.886023 0.830869 O\n0.341391 0.825891 0.830820 O\n0.545562 0.798483 0.136531 O\n0.317053 0.691559 0.581456 O\n0.032158 0.113978 0.169130 O\n0.454437 0.201518 0.863468 O\n0.658608 0.174110 0.169179 O\n",
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"formula_full": "Cd2 Hg4 S2 O12",
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{
"id": "jvasp-40137",
"created_at": "2022-09-04T14:37:55.207657Z",
"updated_at": "2022-09-04T14:37:55.207681Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n6.402300 -6.402300 0.000000\n6.402300 0.000000 6.402300\n0.000000 -6.402300 6.402300\nCa Sn S\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.404255 0.345745 0.404255 S\n0.845745 0.904255 0.845745 S\n0.404255 0.345745 0.845745 S\n0.845745 0.904255 0.404255 S\n0.154255 0.654255 0.595745 S\n0.595745 0.654255 0.154255 S\n0.595745 0.654255 0.595745 S\n0.154255 0.095745 0.154255 S\n0.404255 0.904255 0.845745 S\n0.154255 0.095745 0.595745 S\n0.595745 0.095745 0.154255 S\n0.845745 0.345745 0.404255 S\n",
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{
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"created_at": "2022-09-04T14:37:41.899991Z",
"updated_at": "2022-09-04T14:37:41.900019Z",
"structure_string": "Mg6 B2 O6 F6\n1.0\n4.433037 -7.678246 -0.000000\n4.433037 7.678246 -0.000000\n0.000000 0.000000 3.110093\nMg B O F\n6 2 6 6\ndirect\n0.337176 0.367072 0.250000 Mg\n0.367072 0.029896 0.749999 Mg\n0.662825 0.632928 0.749999 Mg\n0.029896 0.662825 0.250000 Mg\n0.632928 0.970104 0.250000 Mg\n0.970104 0.337176 0.749999 Mg\n0.666667 0.333333 0.250000 B\n0.333333 0.666667 0.749999 B\n0.550651 0.154633 0.250000 O\n0.396018 0.550651 0.749999 O\n0.154633 0.603982 0.749999 O\n0.449350 0.845368 0.749999 O\n0.603982 0.449350 0.250000 O\n0.845368 0.396018 0.250000 O\n0.700045 0.790020 0.250000 F\n0.910025 0.700045 0.749999 F\n0.299956 0.209980 0.749999 F\n0.089975 0.299956 0.250000 F\n0.209980 0.910025 0.250000 F\n0.790020 0.089975 0.749999 F\n",
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"formula_reduced": "Mg3B(OF)3",
"formula_anonymous": "AB3C3D3",
"energy_above_hull": 0.7115661080833331,
"spacegroup": 176
}
]
}