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{
"id": "jvasp-81989",
"created_at": "2022-09-04T14:37:12.145409Z",
"updated_at": "2022-09-04T14:37:12.145426Z",
"structure_string": "Li2 Cu1 Pd1\n1.0\n-8.366367 0.000000 -4.830325\n-8.283373 -0.026299 4.686575\n-5.537516 7.740158 -0.069389\nLi Cu Pd\n2 1 1\ndirect\n0.747008 -0.000000 -0.000000 Li\n0.252993 -0.000000 -0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Pd\n",
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{
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"structure_string": "Na4 Sm4 Se8 O28\n1.0\n0.000000 8.267683 -0.035765\n6.963584 0.000000 0.000000\n0.000000 -0.209387 -10.661289\nNa Sm Se O\n4 4 8 28\ndirect\n0.812638 0.372086 0.065793 Na\n0.687362 0.872086 0.934207 Na\n0.187362 0.627914 0.934207 Na\n0.312638 0.127914 0.065793 Na\n0.193425 0.851046 0.415914 Sm\n0.306574 0.351046 0.584086 Sm\n0.806574 0.148954 0.584087 Sm\n0.693425 0.648954 0.415914 Sm\n0.954078 0.858152 0.159264 Se\n0.545922 0.358152 0.840737 Se\n0.442141 0.829850 0.674340 Se\n0.454078 0.641847 0.159264 Se\n0.942141 0.670149 0.674340 Se\n0.557858 0.170150 0.325660 Se\n0.057859 0.329850 0.325660 Se\n0.045922 0.141848 0.840737 Se\n0.857822 0.382929 0.334379 O\n0.823723 0.028584 0.118783 O\n0.160974 0.505765 0.411239 O\n0.436108 0.658979 0.552541 O\n0.857210 0.059803 0.813034 O\n0.449825 0.814820 0.052256 O\n0.176276 0.971415 0.881217 O\n0.550174 0.185179 0.947745 O\n0.676276 0.528584 0.881218 O\n0.660973 0.994234 0.411240 O\n0.357822 0.117070 0.334379 O\n0.563892 0.341021 0.447459 O\n0.050175 0.314821 0.947744 O\n0.642789 0.559803 0.186967 O\n0.578410 0.274827 0.694157 O\n0.063892 0.158979 0.447459 O\n0.142178 0.617070 0.665622 O\n0.357210 0.440196 0.813034 O\n0.839026 0.494234 0.588761 O\n0.323723 0.471416 0.118783 O\n0.921589 0.774827 0.305844 O\n0.339026 0.005766 0.588761 O\n0.421590 0.725172 0.305843 O\n0.642178 0.882929 0.665622 O\n0.936107 0.841020 0.552541 O\n0.078410 0.225172 0.694157 O\n0.142790 0.940196 0.186967 O\n0.949825 0.685179 0.052256 O\n",
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{
"id": "jvasp-56600",
"created_at": "2022-09-04T14:38:34.537371Z",
"updated_at": "2022-09-04T14:38:34.537395Z",
"structure_string": "Dy16 Cd4 Rh4\n1.0\n8.260751 -0.000000 4.769347\n2.753584 7.788310 4.769347\n-0.000000 -0.000000 9.538694\nDy Cd Rh\n16 4 4\ndirect\n0.935886 0.564113 0.564114 Dy\n0.935886 0.564113 0.935887 Dy\n0.564113 0.935886 0.935887 Dy\n0.810735 0.189264 0.810736 Dy\n0.350152 0.350153 0.949541 Dy\n0.189264 0.810736 0.810736 Dy\n0.949541 0.350153 0.350153 Dy\n0.189264 0.810736 0.189265 Dy\n0.189264 0.189264 0.810735 Dy\n0.935886 0.935886 0.564114 Dy\n0.810735 0.189264 0.189265 Dy\n0.564113 0.935886 0.564114 Dy\n0.564113 0.564113 0.935887 Dy\n0.810735 0.810736 0.189265 Dy\n0.350152 0.350153 0.350153 Dy\n0.350152 0.949541 0.350153 Dy\n0.581777 0.254669 0.581777 Cd\n0.254669 0.581777 0.581778 Cd\n0.581777 0.581777 0.254670 Cd\n0.581777 0.581777 0.581778 Cd\n0.572332 0.142556 0.142557 Rh\n0.142556 0.142556 0.572332 Rh\n0.142556 0.572332 0.142557 Rh\n0.142556 0.142556 0.142556 Rh\n",
"nsites": 24,
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"elements": [
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"density": 9.365530784816476,
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{
"id": "jvasp-26765",
"created_at": "2022-09-04T14:38:27.607563Z",
"updated_at": "2022-09-04T14:38:27.607586Z",
"structure_string": "Dy4 Te10 O26\n1.0\n6.972750 -0.018635 0.018045\n-2.243286 -8.339104 -0.012549\n-0.514085 0.023978 -10.545461\nDy Te O\n4 10 26\ndirect\n0.554211 0.470737 0.820370 Dy\n0.997863 0.264951 0.762158 Dy\n0.002137 0.735048 0.237842 Dy\n0.445789 0.529263 0.179631 Dy\n0.874876 0.345467 0.107127 Te\n0.156584 0.196741 0.366966 Te\n0.125124 0.654533 0.892873 Te\n0.567000 0.908652 0.304990 Te\n0.843416 0.803258 0.633035 Te\n0.709365 0.882698 0.970704 Te\n0.726276 0.393276 0.479273 Te\n0.290635 0.117302 0.029296 Te\n0.273724 0.606724 0.520727 Te\n0.433000 0.091348 0.695011 Te\n0.344020 0.009389 0.875120 O\n0.533612 0.674403 0.997076 O\n0.538221 0.189746 0.512960 O\n0.044600 0.650953 0.437671 O\n0.933695 0.267644 0.281954 O\n0.940287 0.018030 0.685604 O\n0.955400 0.349046 0.562330 O\n0.671497 0.743237 0.770188 O\n0.941041 0.820319 0.033889 O\n0.338331 0.487916 0.385325 O\n0.238813 0.505720 0.813249 O\n0.059713 0.981970 0.314396 O\n0.328503 0.256763 0.229812 O\n0.466388 0.325596 0.002925 O\n0.687563 0.737111 0.289763 O\n0.058959 0.179680 0.966111 O\n0.667374 0.220140 0.776647 O\n0.761187 0.494280 0.186751 O\n0.312438 0.262888 0.710238 O\n0.661669 0.512084 0.614675 O\n0.461780 0.810254 0.487040 O\n0.879179 0.487792 0.891823 O\n0.120821 0.512208 0.108177 O\n0.655980 0.990611 0.124881 O\n0.066305 0.732356 0.718046 O\n0.332626 0.779860 0.223354 O\n",
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"elements": [
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"formula_full": "Dy4 Te10 O26",
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{
"id": "jvasp-12792",
"created_at": "2022-09-04T14:37:50.327131Z",
"updated_at": "2022-09-04T14:37:50.327152Z",
"structure_string": "Rb4 B4 Se14\n1.0\n6.894025 0.000000 2.359365\n3.098620 7.807598 2.197680\n-0.046525 0.034349 11.387742\nRb B Se\n4 4 14\ndirect\n0.662982 0.191674 0.020034 Rb\n0.337018 0.808327 0.979965 Rb\n0.125309 0.691674 0.520034 Rb\n0.874691 0.308327 0.479965 Rb\n0.613166 0.883734 0.348608 B\n0.845506 0.616267 0.151391 B\n0.386834 0.116267 0.651391 B\n0.154493 0.383734 0.848608 B\n0.421658 0.263391 0.479206 Se\n0.545914 0.750000 0.250000 Se\n0.454086 0.250000 0.750000 Se\n0.903682 0.898008 0.267532 Se\n0.069222 0.601993 0.232467 Se\n0.096318 0.101993 0.732467 Se\n0.930778 0.398008 0.767532 Se\n0.386644 0.123074 0.332937 Se\n0.613356 0.876926 0.667063 Se\n0.157346 0.623074 0.832936 Se\n0.578342 0.736610 0.520793 Se\n0.835745 0.763391 0.979206 Se\n0.164254 0.236610 0.020793 Se\n0.842654 0.376926 0.167063 Se\n",
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{
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"created_at": "2022-09-04T14:38:33.619053Z",
"updated_at": "2022-09-04T14:38:33.619076Z",
"structure_string": "K8 Cu4 Cl12\n1.0\n4.102720 0.000000 0.000000\n0.000000 11.944324 0.000000\n0.000000 0.000000 12.519244\nK Cu Cl\n8 4 12\ndirect\n0.750000 0.674038 0.017634 K\n0.250000 0.487077 0.324961 K\n0.750000 0.174038 0.482366 K\n0.750000 0.512923 0.675039 K\n0.250000 0.825962 0.517634 K\n0.250000 0.987077 0.175039 K\n0.250000 0.325962 0.982366 K\n0.750000 0.012923 0.824960 K\n0.250000 0.245374 0.699305 Cu\n0.750000 0.254626 0.199305 Cu\n0.750000 0.754625 0.300695 Cu\n0.250000 0.745374 0.800695 Cu\n0.250000 0.366620 0.551804 Cl\n0.250000 0.222680 0.291763 Cl\n0.250000 0.722680 0.208236 Cl\n0.750000 0.277320 0.791763 Cl\n0.750000 0.777319 0.708236 Cl\n0.250000 0.558565 0.860585 Cl\n0.750000 0.441434 0.139415 Cl\n0.250000 0.866620 0.948196 Cl\n0.750000 0.633380 0.448196 Cl\n0.750000 0.133380 0.051804 Cl\n0.250000 0.058565 0.639414 Cl\n0.750000 0.941434 0.360585 Cl\n",
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{
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"created_at": "2022-09-04T14:37:52.623163Z",
"updated_at": "2022-09-04T14:37:52.623180Z",
"structure_string": "Dy4 Te10 O26\n1.0\n6.962750 0.001819 0.370863\n2.215757 8.345491 0.122720\n-0.018841 -0.018927 10.556959\nDy Te O\n4 10 26\ndirect\n0.554205 0.529265 0.179642 Dy\n0.997864 0.735051 0.237839 Dy\n0.002137 0.264949 0.762161 Dy\n0.445796 0.470735 0.820357 Dy\n0.874854 0.654534 0.892889 Te\n0.156611 0.803271 0.633009 Te\n0.125147 0.345465 0.107111 Te\n0.566998 0.091344 0.695012 Te\n0.843390 0.196729 0.366991 Te\n0.709363 0.117280 0.029320 Te\n0.726273 0.606708 0.520752 Te\n0.290638 0.882719 0.970680 Te\n0.273728 0.393292 0.479248 Te\n0.433002 0.908656 0.304988 Te\n0.344017 0.990623 0.124865 O\n0.533611 0.325581 0.002929 O\n0.538233 0.810261 0.487048 O\n0.044585 0.349061 0.562320 O\n0.933711 0.732378 0.718045 O\n0.940226 0.981963 0.314399 O\n0.955416 0.650939 0.437680 O\n0.671456 0.256768 0.229836 O\n0.941053 0.179663 0.966128 O\n0.338335 0.512079 0.614655 O\n0.238800 0.494283 0.186746 O\n0.059775 0.018037 0.685600 O\n0.328545 0.743231 0.770164 O\n0.466390 0.674419 0.997071 O\n0.687579 0.262879 0.710221 O\n0.058948 0.820337 0.033872 O\n0.667379 0.779847 0.223337 O\n0.761200 0.505717 0.813254 O\n0.312422 0.737121 0.289779 O\n0.661666 0.487920 0.385345 O\n0.461767 0.189738 0.512952 O\n0.879172 0.512194 0.108169 O\n0.120828 0.487805 0.891831 O\n0.655983 0.009377 0.875135 O\n0.066290 0.267621 0.281954 O\n0.332622 0.220152 0.776662 O\n",
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{
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"created_at": "2022-09-04T14:37:49.994023Z",
"updated_at": "2022-09-04T14:37:49.994050Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
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{
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"created_at": "2022-09-04T14:36:05.912309Z",
"updated_at": "2022-09-04T14:36:05.912329Z",
"structure_string": "Ba6 Zn10 In4 O22\n1.0\n8.257721 0.000000 4.767597\n2.752574 7.785454 4.767597\n0.000000 0.000000 9.535194\nBa Zn In O\n6 10 4 22\ndirect\n0.294113 0.294113 0.705887 Ba\n0.294113 0.705886 0.294114 Ba\n0.705887 0.294113 0.294114 Ba\n0.705887 0.705886 0.294114 Ba\n0.294113 0.705886 0.705887 Ba\n0.705887 0.294113 0.705887 Ba\n0.418502 0.081498 0.081498 Zn\n0.751112 0.082962 0.082963 Zn\n0.418502 0.081498 0.418502 Zn\n0.081498 0.418502 0.418502 Zn\n0.081498 0.418502 0.081498 Zn\n0.418502 0.418502 0.081498 Zn\n0.082962 0.082962 0.751112 Zn\n0.082962 0.751112 0.082963 Zn\n0.082962 0.082962 0.082963 Zn\n0.081498 0.081498 0.418502 Zn\n0.834878 0.834878 0.834879 In\n0.834878 0.834878 0.495364 In\n0.834879 0.495364 0.834879 In\n0.495363 0.834878 0.834879 In\n0.671330 0.333633 0.997518 O\n0.667825 0.996523 0.667826 O\n0.667825 0.667825 0.996524 O\n0.342390 0.342390 0.972830 O\n0.997518 0.997517 0.333634 O\n0.333633 0.671330 0.997518 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.997518 0.671330 0.997518 O\n0.997518 0.333633 0.997518 O\n0.342390 0.972830 0.342391 O\n0.972830 0.342390 0.342390 O\n0.997518 0.997517 0.671331 O\n0.667825 0.667825 0.667826 O\n0.671330 0.997517 0.997518 O\n0.333633 0.997517 0.997518 O\n0.333633 0.997517 0.671331 O\n0.342390 0.342390 0.342390 O\n0.997518 0.671330 0.333634 O\n0.671330 0.997517 0.333634 O\n0.997518 0.333633 0.671331 O\n0.996523 0.667825 0.667826 O\n",
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"volume": 613.0186424335908,
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{
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"created_at": "2022-09-04T14:37:32.469925Z",
"updated_at": "2022-09-04T14:37:32.469951Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n7.661949 -0.013176 0.000000\n-0.045342 8.651862 0.000000\n0.000000 0.000000 9.247349\nTl Cu P Se\n4 4 4 12\ndirect\n0.457105 0.745574 0.026223 Tl\n0.542895 0.254425 0.973777 Tl\n0.957105 0.245574 0.473777 Tl\n0.042895 0.754425 0.526223 Tl\n0.819004 0.731383 0.834432 Cu\n0.319004 0.231383 0.665569 Cu\n0.680996 0.768616 0.334432 Cu\n0.180996 0.268617 0.165568 Cu\n0.497981 0.569693 0.604077 P\n0.502019 0.430306 0.395923 P\n0.997981 0.069693 0.895923 P\n0.002019 0.930306 0.104077 P\n0.262174 0.492084 0.730118 Se\n0.762174 0.992084 0.769882 Se\n0.983115 0.311622 0.971283 Se\n0.516885 0.188378 0.471283 Se\n0.258329 0.502253 0.278399 Se\n0.241673 0.997746 0.778399 Se\n0.016885 0.688378 0.028717 Se\n0.237826 0.007916 0.230118 Se\n0.737826 0.507915 0.269882 Se\n0.741672 0.497746 0.721601 Se\n0.758329 0.002253 0.221601 Se\n0.483115 0.811622 0.528717 Se\n",
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"elements": [
"Tl",
"Cu",
"P",
"Se"
],
"chemical_system": "Cu-P-Se-Tl",
"density": 5.805450062632954,
"density_atomic": 0.03915155958895355,
"volume": 613.0024002101694,
"volume_molar": 15.38161141784789,
"formula_full": "Tl4 Cu4 P4 Se12",
"formula_reduced": "TlCuPSe3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.0853081083333331,
"spacegroup": 14
},
{
"id": "jvasp-54839",
"created_at": "2022-09-04T14:37:44.741479Z",
"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Mn",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Mn-Nb",
"density": 3.5995437079415002,
"density_atomic": 0.044048019120945615,
"volume": 612.9674055458494,
"volume_molar": 13.67176295366337,
"formula_full": "K2 Mn1 Nb6 Cl18",
"formula_reduced": "K2Mn(NbCl3)6",
"formula_anonymous": "AB2C6D18",
"energy_above_hull": 1.7101630687547886,
"spacegroup": 148
},
{
"id": "jvasp-113028",
"created_at": "2022-09-04T14:38:45.988811Z",
"updated_at": "2022-09-04T14:38:45.988834Z",
"structure_string": "Er16 Cd4 Pt4\n1.0\n8.253709 -0.000000 4.765281\n2.751236 7.781671 4.765281\n-0.000000 -0.000000 9.530562\nEr Cd Pt\n16 4 4\ndirect\n0.353454 0.353454 0.353453 Er\n0.934767 0.934766 0.565233 Er\n0.565234 0.565234 0.934766 Er\n0.934767 0.565234 0.934766 Er\n0.565235 0.934766 0.565233 Er\n0.934767 0.565234 0.565234 Er\n0.810370 0.810369 0.189630 Er\n0.189631 0.189631 0.810369 Er\n0.565235 0.934766 0.934766 Er\n0.189631 0.810369 0.189631 Er\n0.189631 0.810369 0.810369 Er\n0.810369 0.189631 0.189631 Er\n0.939640 0.353454 0.353453 Er\n0.353454 0.939640 0.353453 Er\n0.353454 0.353454 0.939640 Er\n0.810369 0.189631 0.810369 Er\n0.582821 0.582820 0.582820 Cd\n0.582821 0.582820 0.251540 Cd\n0.582820 0.251540 0.582820 Cd\n0.251541 0.582820 0.582820 Cd\n0.143766 0.568700 0.143766 Pt\n0.143766 0.143766 0.143766 Pt\n0.143766 0.143766 0.568700 Pt\n0.568701 0.143766 0.143766 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Er",
"Cd",
"Pt"
],
"chemical_system": "Cd-Er-Pt",
"density": 10.59630850525521,
"density_atomic": 0.039207640951747134,
"volume": 612.1255810707105,
"volume_molar": 15.359610050019208,
"formula_full": "Er16 Cd4 Pt4",
"formula_reduced": "Er4CdPt",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.033306858333333,
"spacegroup": 216
}
]
}