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{
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"results": [
{
"id": "jvasp-36905",
"created_at": "2022-09-04T14:38:07.262450Z",
"updated_at": "2022-09-04T14:38:07.262474Z",
"structure_string": "Rb2 Se2 Br6\n1.0\n0.000000 5.222755 0.037024\n8.601482 0.000000 0.000000\n0.000000 -0.891644 -7.603353\nRb Se Br\n2 2 6\ndirect\n0.214247 0.750000 0.659952 Rb\n0.785755 0.250000 0.340048 Rb\n0.000000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.283039 0.507079 0.307806 Br\n0.716963 0.007079 0.692194 Br\n0.283039 -0.007079 0.307806 Br\n0.716963 0.492920 0.692194 Br\n0.747202 0.750000 0.086755 Br\n0.252800 0.250000 0.913246 Br\n",
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{
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"updated_at": "2022-09-04T14:36:43.442284Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.315186 0.000000 -0.000000\n-1.657594 2.871037 -0.000008\n-0.000000 -0.000279 35.865944\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.666687 0.333372 0.416898 Te\n0.666698 0.333394 0.524416 Te\n0.333297 0.666591 0.098171 Mo\n0.666680 0.333357 0.275483 Mo\n0.666670 0.333338 0.658618 Mo\n0.333361 0.666719 0.470647 W\n0.333355 0.666709 0.322257 Se\n0.333337 0.666673 0.228696 Se\n0.333330 0.666660 0.701159 S\n0.666632 0.333259 0.055605 S\n0.666628 0.333254 0.140770 S\n0.333341 0.666681 0.616026 S\n",
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"volume": 341.3728321236429,
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"formula_full": "Te2 Mo3 W1 Se2 S4",
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},
{
"id": "jvasp-97920",
"created_at": "2022-09-04T14:35:50.604596Z",
"updated_at": "2022-09-04T14:35:50.604617Z",
"structure_string": "V4 Te4 O18\n1.0\n4.861686 0.043507 -0.803566\n-0.388799 4.846296 -0.803581\n0.003135 0.003380 14.481014\nV Te O\n4 4 18\ndirect\n0.409178 0.008541 0.320202 V\n0.338833 0.438284 0.179761 V\n0.561705 0.661182 0.820239 V\n0.991449 0.590829 0.679798 V\n0.128424 0.154337 0.904643 Te\n0.000347 0.526196 0.404637 Te\n0.845676 0.871565 0.095357 Te\n0.473796 0.999654 0.595361 Te\n0.654131 0.958482 0.405986 O\n0.894090 0.909678 0.805223 O\n0.697370 0.502211 0.906099 O\n0.071816 0.928188 -0.000000 O\n0.145510 0.661136 0.305200 O\n0.557254 0.303212 0.285917 O\n0.090336 0.105902 0.194776 O\n0.497817 0.302616 0.093903 O\n0.338856 0.854497 0.694799 O\n0.041513 0.345875 0.594015 O\n0.462611 0.975696 0.893134 O\n0.521125 0.767271 0.214002 O\n0.321794 0.678203 0.500000 O\n0.819377 0.832220 0.606841 O\n0.167784 0.180616 0.393158 O\n0.024330 0.537381 0.106862 O\n0.232718 0.478890 0.786000 O\n0.696778 0.442756 0.714084 O\n",
"nsites": 26,
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"elements": [
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"formula_anonymous": "A2B2C9",
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"spacegroup": 43
},
{
"id": "jvasp-57370",
"created_at": "2022-09-04T14:37:44.730102Z",
"updated_at": "2022-09-04T14:37:44.730118Z",
"structure_string": "Rb2 Nd2 W4 O16\n1.0\n6.775176 -0.009727 3.527452\n-1.726197 6.551592 3.527452\n-0.004287 -0.005555 7.690270\nRb Nd W O\n2 2 4 16\ndirect\n0.800809 0.199191 0.750000 Rb\n0.199190 0.800809 0.250000 Rb\n0.227593 0.772407 0.750000 Nd\n0.772407 0.227593 0.250000 Nd\n0.691341 0.694999 0.768093 W\n0.694999 0.691341 0.268094 W\n0.308658 0.305001 0.231906 W\n0.305000 0.308659 0.731906 W\n0.618787 0.756942 0.060400 O\n0.243057 0.381213 0.439600 O\n0.926116 0.609578 0.136601 O\n0.369223 0.581233 0.976204 O\n0.795087 0.946035 0.189930 O\n0.053964 0.204913 0.310070 O\n0.418767 0.630776 0.523795 O\n0.390421 0.073884 0.363399 O\n0.381213 0.243057 0.939600 O\n0.756943 0.618787 0.560400 O\n0.946036 0.795087 0.689930 O\n0.073884 0.390421 0.863399 O\n0.204912 0.053965 0.810070 O\n0.581233 0.369224 0.476204 O\n0.609579 0.926116 0.636601 O\n0.630776 0.418767 0.023795 O\n",
"nsites": 24,
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"elements": [
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"volume": 341.49383800288916,
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"formula_full": "Rb2 Nd2 W4 O16",
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"formula_anonymous": "ABC2D8",
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},
{
"id": "jvasp-40422",
"created_at": "2022-09-04T14:37:48.291363Z",
"updated_at": "2022-09-04T14:37:48.291382Z",
"structure_string": "K2 Y2 Si2 S8\n1.0\n0.000000 6.398444 -0.019695\n6.591049 0.000000 0.000000\n0.000000 -2.649828 -8.091114\nK Y Si S\n2 2 2 8\ndirect\n0.730603 0.979211 0.935228 K\n0.269396 0.479211 0.064771 K\n0.230228 0.497696 0.551004 Y\n0.769771 0.997696 0.448995 Y\n0.781776 0.462268 0.678927 Si\n0.218223 0.962268 0.321072 Si\n0.585104 0.462754 0.837330 S\n0.024208 0.227259 0.724647 S\n0.981841 0.728780 0.706828 S\n0.420897 0.909034 0.568989 S\n0.579102 0.409034 0.431010 S\n0.018157 0.228780 0.293171 S\n0.975791 0.727259 0.275352 S\n0.414895 0.962754 0.162669 S\n",
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"elements": [
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"S"
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"density": 2.7647570762268128,
"density_atomic": 0.04098766923116804,
"volume": 341.56614080788114,
"volume_molar": 14.692566991393146,
"formula_full": "K2 Y2 Si2 S8",
"formula_reduced": "KYSiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-119296",
"created_at": "2022-09-04T14:38:48.837352Z",
"updated_at": "2022-09-04T14:38:48.837366Z",
"structure_string": "Mo4 P4 O20\n1.0\n6.459234 -0.000000 0.000000\n0.000000 7.215432 0.000000\n0.000000 -0.000000 7.329640\nMo P O\n4 4 20\ndirect\n0.250000 0.240880 0.880138 Mo\n0.750000 0.740879 0.619862 Mo\n0.250000 0.259120 0.380138 Mo\n0.750000 0.759120 0.119862 Mo\n0.250000 0.636494 0.122153 P\n0.750000 0.136494 0.377847 P\n0.250000 0.863506 0.622153 P\n0.750000 0.363506 0.877847 P\n0.250000 -0.020084 0.800174 O\n0.750000 0.687526 0.367609 O\n0.250000 0.990736 0.452251 O\n0.441891 0.738500 0.618574 O\n0.250000 0.312474 0.632391 O\n0.058109 0.738500 0.618574 O\n0.558109 0.261500 0.381426 O\n0.250000 0.509263 0.952251 O\n0.250000 0.520084 0.300174 O\n0.250000 0.187526 0.132391 O\n0.441891 0.761500 0.118574 O\n0.058109 0.761500 0.118574 O\n0.750000 0.479915 0.699826 O\n0.750000 0.490736 0.047749 O\n0.558109 0.238500 0.881426 O\n0.941891 0.238500 0.881426 O\n0.750000 0.812473 0.867609 O\n0.750000 0.009263 0.547749 O\n0.750000 0.020084 0.199826 O\n0.941891 0.261500 0.381426 O\n",
"nsites": 28,
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"O"
],
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"formula_full": "Mo4 P4 O20",
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"spacegroup": 62
},
{
"id": "jvasp-113117",
"created_at": "2022-09-04T14:38:44.628210Z",
"updated_at": "2022-09-04T14:38:44.628232Z",
"structure_string": "Bi8 O10\n1.0\n7.944347 0.071019 0.733977\n-0.683026 7.915249 0.733977\n0.153233 0.168531 5.459885\nBi O\n8 10\ndirect\n0.727992 0.060201 0.758826 Bi\n0.742524 0.548773 0.775259 Bi\n0.215660 -0.032954 0.744460 Bi\n0.270120 0.461450 0.741746 Bi\n0.461450 0.270121 0.241745 Bi\n-0.032954 0.215660 0.244460 Bi\n0.548773 0.742524 0.275258 Bi\n0.060201 0.727992 0.258825 Bi\n0.200640 0.350474 0.407830 O\n0.350474 0.200640 0.907830 O\n0.283529 0.726528 0.517232 O\n0.803412 0.672711 0.097922 O\n0.525223 0.483986 0.509133 O\n0.049416 0.969311 0.414602 O\n0.969311 0.049416 0.914603 O\n0.726528 0.283530 0.017231 O\n0.483986 0.525223 0.009133 O\n0.672711 0.803412 0.597923 O\n",
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"elements": [
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"density": 8.903604559254115,
"density_atomic": 0.05268686971873045,
"volume": 341.6410976035061,
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"formula_full": "Bi8 O10",
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{
"id": "jvasp-97563",
"created_at": "2022-09-04T14:36:19.845849Z",
"updated_at": "2022-09-04T14:36:19.845870Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.490002 -0.000000 0.000000\n-0.000000 4.751497 0.000000\n0.000000 0.000000 8.469586\nLi H Ir\n12 24 4\ndirect\n0.541478 0.250000 0.869924 Li\n0.771424 0.750000 0.758371 Li\n0.271424 0.750000 0.741630 Li\n0.228576 0.250000 0.241629 Li\n0.602642 0.750000 0.478232 Li\n0.102642 0.750000 0.021768 Li\n0.728576 0.250000 0.258371 Li\n0.897358 0.250000 0.978233 Li\n0.958521 0.750000 0.369923 Li\n0.458522 0.750000 0.130077 Li\n0.041478 0.250000 0.630077 Li\n0.397358 0.250000 0.521768 Li\n0.387414 0.750000 0.559347 H\n0.105140 0.495566 0.820801 H\n0.612586 0.250000 0.440654 H\n0.112586 0.250000 0.059347 H\n0.887414 0.750000 0.940654 H\n0.225879 0.250000 0.896994 H\n0.334526 0.250000 0.733940 H\n0.165473 0.750000 0.233940 H\n0.665473 0.750000 0.266060 H\n0.725879 0.250000 0.603007 H\n0.605140 0.004434 0.679200 H\n0.834526 0.250000 0.766061 H\n0.894859 0.995566 0.179199 H\n0.346030 0.498634 0.971173 H\n0.894859 0.504434 0.179199 H\n0.394860 0.995566 0.320801 H\n0.105140 0.004434 0.820801 H\n0.605140 0.495566 0.679200 H\n0.274121 0.750000 0.396994 H\n0.846030 0.001366 0.528828 H\n0.653969 -0.001366 0.028827 H\n0.153970 0.501367 0.471173 H\n0.653969 0.501367 0.028827 H\n0.153970 -0.001366 0.471173 H\n0.346030 0.001366 0.971173 Ir\n0.846030 0.498634 0.528828 Ir\n0.394860 0.504434 0.320801 Ir\n0.774121 0.750000 0.103007 Ir\n",
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"elements": [
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},
{
"id": "jvasp-30570",
"created_at": "2022-09-04T14:36:33.651699Z",
"updated_at": "2022-09-04T14:36:33.651739Z",
"structure_string": "V4 S10\n1.0\n4.168906 0.088619 -0.000042\n0.112922 5.909132 0.000563\n0.000100 -0.000751 13.875304\nV S\n4 10\ndirect\n0.038418 0.075032 0.145285 V\n0.416575 0.912706 0.345489 V\n0.498757 0.924982 0.645282 V\n0.120575 0.087288 0.845491 V\n0.536779 0.908773 0.179699 S\n-0.060896 0.082554 0.327417 S\n0.000384 0.091211 0.679697 S\n0.598026 0.917448 0.827417 S\n0.162500 0.420626 0.874416 S\n0.486493 0.584961 0.628841 S\n0.374590 0.579369 0.374425 S\n0.506519 0.057771 0.498850 S\n0.030609 0.942231 -0.001145 S\n0.050662 0.415048 0.128833 S\n",
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{
"id": "jvasp-101874",
"created_at": "2022-09-04T14:36:50.075867Z",
"updated_at": "2022-09-04T14:36:50.075875Z",
"structure_string": "Sn1 H22 C12 O4\n1.0\n4.947819 0.056721 0.421284\n1.313480 6.991830 2.621098\n-0.005695 -0.316847 9.784166\nSn H C O\n1 22 12 4\ndirect\n0.326700 0.348552 0.120622 Sn\n0.503954 0.675095 0.616944 H\n0.086718 0.045245 0.223038 H\n0.387889 0.014009 0.324896 H\n0.560583 0.657181 0.032448 H\n0.196003 0.730239 0.065187 H\n0.339465 0.494147 0.725364 H\n0.427382 0.974845 0.151689 H\n0.387083 0.346116 0.525705 H\n0.707409 0.368078 0.578244 H\n0.670723 0.678703 0.365015 H\n0.315764 0.668402 0.904430 H\n0.277642 0.896813 0.711428 H\n0.381839 0.614017 0.309632 H\n0.877658 0.923920 0.887931 H\n0.691917 0.109090 0.751773 H\n0.242778 0.114239 0.874267 H\n0.079899 0.293637 0.728055 H\n0.114929 0.795168 0.444678 H\n0.882522 0.710072 0.754126 H\n0.724036 0.884761 0.600677 H\n0.078354 0.073718 0.573871 H\n0.963767 0.600639 0.538919 H\n0.038680 0.181608 0.826469 C\n0.064194 0.958843 0.675748 C\n0.902083 0.040599 0.789460 C\n0.087569 0.697840 0.552950 C\n0.925803 0.810451 0.649183 C\n0.575148 0.559281 0.368966 C\n0.871170 0.282328 0.926543 C\n0.367124 0.580552 0.613076 C\n0.769256 0.429250 0.299077 C\n0.303453 0.057367 0.216807 C\n0.352487 0.639265 0.018653 C\n0.512411 0.449755 0.526274 C\n0.021265 0.446940 0.281926 O\n-0.023104 0.393341 0.971334 O\n0.625575 0.255143 0.957992 O\n0.680207 0.302344 0.264949 O\n",
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},
{
"id": "jvasp-11077",
"created_at": "2022-09-04T14:38:32.945843Z",
"updated_at": "2022-09-04T14:38:32.945862Z",
"structure_string": "Tb4 Cu4 Se8\n1.0\n0.000000 6.612928 0.011383\n7.331068 0.000000 0.000000\n0.000000 -0.762748 -7.049703\nTb Cu Se\n4 4 8\ndirect\n0.804168 0.542417 0.700555 Tb\n0.195832 0.042417 0.799444 Tb\n0.195833 0.457583 0.299445 Tb\n0.804168 0.957583 0.200556 Tb\n0.574517 0.341538 0.044701 Cu\n0.425483 0.658462 0.955299 Cu\n0.574516 0.158462 0.544701 Cu\n0.425484 0.841539 0.455299 Cu\n0.070790 0.775203 0.498285 Se\n0.070790 0.724798 0.998285 Se\n0.929210 0.275202 0.001715 Se\n0.929210 0.224798 0.501715 Se\n0.399009 0.388651 0.715482 Se\n0.600990 0.888651 0.784518 Se\n0.600991 0.611349 0.284518 Se\n0.399010 0.111349 0.215482 Se\n",
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],
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{
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"created_at": "2022-09-04T14:38:01.249438Z",
"updated_at": "2022-09-04T14:38:01.249467Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n0.000000 5.022217 -3.497761\n0.000000 -5.022217 -3.497761\n-9.726222 0.000000 0.000000\nCa Sn S\n4 2 8\ndirect\n0.140387 0.524809 0.250000 Ca\n0.524809 0.140387 0.750000 Ca\n0.796083 0.796083 0.500000 Ca\n0.796083 0.796083 0.000000 Ca\n0.541534 0.097955 0.250000 Sn\n0.097955 0.541534 0.750000 Sn\n0.925167 0.051911 0.250000 S\n0.051911 0.925167 0.750000 S\n0.618052 0.510241 0.250000 S\n0.510241 0.618052 0.750000 S\n0.347874 0.880383 0.448958 S\n0.880383 0.347874 0.551041 S\n0.347874 0.880383 0.051041 S\n0.880383 0.347874 0.948958 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.1793209937919937,
"density_atomic": 0.04097021632862727,
"volume": 341.7116445689287,
"volume_molar": 14.698825878036986,
"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.95136322,
"spacegroup": 40
}
]
}