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{
"id": "jvasp-40903",
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"structure_string": "Bi4 Te4 O16\n1.0\n-0.000000 5.618429 -0.000000\n-6.457985 2.809214 0.037824\n2.099570 -2.809214 9.410169\nBi Te O\n4 4 16\ndirect\n0.229632 0.610818 0.155295 Bi\n0.042493 0.744670 0.744825 Bi\n0.957662 0.244669 0.244826 Bi\n0.314846 0.110818 0.655295 Bi\n0.652775 0.923483 0.384138 Te\n0.492539 0.505232 0.503642 Te\n0.807879 0.423483 0.884138 Te\n0.505871 0.005232 0.003642 Te\n0.353942 0.001996 0.154129 O\n0.702175 0.203849 0.415491 O\n0.347449 0.418217 0.620197 O\n0.083303 0.531208 0.903262 O\n0.519559 0.289299 0.085045 O\n0.798191 0.501997 0.654129 O\n0.200616 0.494671 0.343761 O\n0.276185 0.789300 0.585045 O\n0.911461 0.460029 0.091252 O\n0.636166 0.588970 0.380564 O\n0.288752 0.031207 0.403262 O\n0.648472 0.994672 0.843761 O\n0.719761 0.960029 0.591252 O\n0.854530 0.918218 0.120196 O\n0.509467 0.703850 0.915491 O\n0.155429 0.088970 0.880564 O\n",
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{
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"structure_string": "Hf4 P4 O18\n1.0\n3.306701 4.341118 0.000000\n-3.306701 4.341118 0.000000\n0.000000 -0.000000 11.906770\nHf P O\n4 4 18\ndirect\n0.793863 0.793863 0.561799 Hf\n0.206138 0.206138 0.438200 Hf\n0.706138 0.706138 0.061799 Hf\n0.293863 0.293863 0.938200 Hf\n0.893709 0.893709 0.852037 P\n0.106291 0.106291 0.147963 P\n0.606291 0.606291 0.352037 P\n0.393709 0.393709 0.647963 P\n0.984948 0.631711 0.914769 O\n0.868290 0.515052 0.414769 O\n0.637244 0.637244 0.227031 O\n0.862756 0.862756 0.727031 O\n0.935324 0.935324 0.123015 O\n0.564677 0.564677 0.623015 O\n0.064676 0.064676 0.876985 O\n0.435324 0.435324 0.376985 O\n0.500000 0.500000 0.000000 O\n0.362756 0.362756 0.772969 O\n0.137244 0.137244 0.272969 O\n0.368290 0.015052 0.085231 O\n0.631711 0.984948 0.914769 O\n0.131710 0.484948 0.585231 O\n0.515052 0.868290 0.414769 O\n0.015052 0.368290 0.085231 O\n0.000000 0.000000 0.500000 O\n0.484948 0.131710 0.585231 O\n",
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{
"id": "jvasp-28957",
"created_at": "2022-09-04T14:38:35.928554Z",
"updated_at": "2022-09-04T14:38:35.928577Z",
"structure_string": "Te2 Mo1 W3 S6\n1.0\n3.276067 -0.000003 0.000001\n-1.638036 2.837183 -0.000003\n0.000010 -0.000033 36.775282\nTe Mo W S\n2 1 3 6\ndirect\n0.333354 0.666709 0.334380 Te\n0.333353 0.666708 0.229232 Te\n0.666686 0.333372 0.281808 Mo\n0.333314 0.666631 0.094016 W\n0.333308 0.666615 0.469823 W\n0.666692 0.333381 0.657283 W\n0.333355 0.666713 0.699282 S\n0.666649 0.333297 0.052020 S\n0.666641 0.333282 0.427731 S\n0.666649 0.333296 0.135984 S\n0.666643 0.333286 0.511934 S\n0.333355 0.666712 0.615257 S\n",
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{
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"created_at": "2022-09-04T14:36:47.796581Z",
"updated_at": "2022-09-04T14:36:47.796604Z",
"structure_string": "H12 C16 S2 O2\n1.0\n5.198707 -0.043443 0.359426\n2.428865 5.586964 -0.149107\n-0.048824 -0.321552 11.740754\nH C S O\n12 16 2 2\ndirect\n0.231903 0.277467 0.026423 H\n0.594896 0.617270 0.676460 H\n0.094886 0.617257 0.176458 H\n0.839603 0.510879 0.866301 H\n0.206358 0.845423 0.517764 H\n0.706346 0.845423 0.017770 H\n0.339608 0.510875 0.366298 H\n0.392116 0.139628 0.843832 H\n0.955116 0.343580 0.259942 H\n0.455124 0.343583 0.759940 H\n0.731905 0.277477 0.526426 H\n0.892114 0.139628 0.343838 H\n0.892182 0.747209 0.603733 C\n0.767258 0.583756 0.611194 C\n0.267249 0.583748 0.111194 C\n0.843199 0.396402 0.526026 C\n0.343194 0.396394 0.026025 C\n0.042906 0.224283 0.327841 C\n0.542909 0.224284 0.827839 C\n0.392170 0.747202 0.103735 C\n0.181939 0.527807 0.435836 C\n0.539823 0.373943 0.934307 C\n0.108182 0.716950 0.520539 C\n0.608172 0.716949 0.020543 C\n0.681933 0.527807 0.935838 C\n0.303987 0.022601 0.274954 C\n0.803993 0.022603 0.774953 C\n0.039826 0.373945 0.434306 C\n0.590749 0.878840 0.334339 S\n0.090746 0.878836 0.834342 S\n0.249768 0.968941 0.168181 O\n0.749786 0.968950 0.668178 O\n",
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{
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"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n6.796624 -0.000000 3.924033\n2.265542 6.407919 3.924033\n-0.000000 -0.000000 7.848065\nRb In Sb Cl\n2 1 1 6\ndirect\n0.749999 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 Sb\n0.760300 0.239700 0.239700 Cl\n0.239700 0.239700 0.760301 Cl\n0.239699 0.760300 0.760300 Cl\n0.239699 0.760300 0.239700 Cl\n0.760300 0.239700 0.760301 Cl\n0.760299 0.760300 0.239700 Cl\n",
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{
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"created_at": "2022-09-04T14:38:43.911680Z",
"updated_at": "2022-09-04T14:38:43.911717Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.918283 -0.125004 0.828402\n-0.471792 6.851110 1.955817\n-0.078281 0.012055 10.151205\nTi H C O\n1 22 12 4\ndirect\n0.587903 0.299680 0.119022 Ti\n0.047185 0.794705 0.508540 H\n0.268889 0.188402 0.373527 H\n0.398257 0.979666 0.323398 H\n0.278394 0.544909 0.977175 H\n0.413979 0.390483 0.874290 H\n0.912460 0.607741 0.662953 H\n0.127706 0.098896 0.247647 H\n0.632938 0.460431 0.515607 H\n-0.010741 0.443734 0.483260 H\n0.062711 0.706421 0.270570 H\n0.630083 0.589116 0.890443 H\n0.632188 0.165855 0.749030 H\n0.730050 0.786475 0.306624 H\n0.104041 0.109946 0.736358 H\n0.044317 0.860452 0.746181 H\n0.817527 0.775770 0.987769 H\n0.141388 0.908486 0.972142 H\n0.514656 0.813378 0.488381 H\n0.484922 0.089360 0.560914 H\n0.839878 0.088202 0.516984 H\n0.521164 0.915457 0.814392 H\n0.464385 0.712452 0.669167 H\n0.937776 0.917860 0.943784 C\n0.680545 0.020193 0.739620 C\n0.957930 -0.020586 0.783506 C\n0.613554 0.801616 0.579230 C\n0.659089 0.009800 0.592644 C\n0.848078 0.658603 0.318389 C\n0.795223 0.061020 0.006241 C\n0.867989 0.690270 0.561026 C\n0.737136 0.529613 0.242613 C\n0.313796 0.120642 0.288634 C\n0.460070 0.476787 0.943694 C\n0.831962 0.547647 0.474603 C\n0.879488 0.395280 0.210985 O\n0.928701 0.215293 0.015259 O\n0.538260 0.041377 0.052043 O\n0.502218 0.540394 0.207204 O\n",
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{
"id": "jvasp-48174",
"created_at": "2022-09-04T14:36:18.277631Z",
"updated_at": "2022-09-04T14:36:18.277655Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.052573 6.360333 4.401614\n3.052573 -6.360333 4.401614\n6.104457 -0.000352 0.000000\nLi Mn O F\n4 8 4 12\ndirect\n0.755417 0.532716 0.111345 Li\n0.032716 0.255418 0.388655 Li\n0.984599 0.744757 0.619928 Li\n0.244757 0.484599 0.880073 Li\n0.983776 0.985424 0.999187 Mn\n0.380663 0.116717 0.389189 Mn\n0.616717 0.880663 0.110811 Mn\n0.216269 0.716269 0.250000 Mn\n0.485425 0.483776 0.500814 Mn\n0.786559 0.286559 0.750001 Mn\n0.380674 0.116706 0.874771 Mn\n0.616706 0.880673 0.625230 Mn\n0.460201 0.960201 0.250000 O\n0.545047 0.045047 0.750001 O\n0.281703 0.239193 0.521249 O\n0.739193 0.781703 0.978752 O\n0.889035 0.135809 0.124154 F\n0.988971 0.488971 0.250000 F\n0.635809 0.389035 0.375846 F\n0.367056 0.615476 0.130241 F\n0.889006 0.135837 0.629051 F\n0.728285 0.741604 0.493356 F\n0.115476 0.867055 0.369759 F\n0.367076 0.615427 0.621354 F\n0.635837 0.389006 0.870950 F\n0.015983 0.515983 0.750000 F\n0.241604 0.228286 0.006644 F\n0.115428 0.867075 0.878647 F\n",
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"structure_string": "Mn12 Mo12 C4\n1.0\n6.796404 0.000000 3.923906\n2.265468 6.407711 3.923906\n-0.000000 -0.000000 7.847811\nMn Mo C\n12 12 4\ndirect\n0.500000 0.500000 0.000001 Mn\n0.296877 0.609369 0.296878 Mn\n0.500000 0.500000 0.500001 Mn\n0.000000 0.500000 0.500000 Mn\n0.296877 0.296877 0.296877 Mn\n0.703123 0.703123 0.390632 Mn\n0.390631 0.703123 0.703123 Mn\n0.703123 0.390631 0.703124 Mn\n0.609368 0.296877 0.296878 Mn\n0.296877 0.296877 0.609369 Mn\n0.500000 0.000000 0.500000 Mn\n0.703123 0.703123 0.703124 Mn\n0.677204 0.677204 0.072797 Mo\n0.072796 0.677204 0.677205 Mo\n0.322796 0.927204 0.927205 Mo\n0.927204 0.322796 0.322797 Mo\n0.927204 0.927204 0.322797 Mo\n0.677204 0.072796 0.677205 Mo\n0.072796 0.072796 0.677204 Mo\n0.322796 0.322796 0.927205 Mo\n0.322796 0.927204 0.322796 Mo\n0.927204 0.322796 0.927205 Mo\n0.677204 0.072796 0.072796 Mo\n0.072796 0.677204 0.072796 Mo\n0.000000 0.000000 0.000000 C\n0.500000 -0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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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",
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"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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"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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"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.6960801047400422,
"density_atomic": 0.11413613252347561,
"volume": 341.6972271421449,
"volume_molar": 5.276278972183819,
"formula_full": "Sn1 H22 C12 O4",
"formula_reduced": "SnH22(C3O)4",
"formula_anonymous": "AB4C12D22",
"energy_above_hull": 4.615010915384615,
"spacegroup": 1
},
{
"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",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "S-V",
"density": 2.548667504274726,
"density_atomic": 0.04097473809547793,
"volume": 341.6739349834935,
"volume_molar": 14.697203789240614,
"formula_full": "V4 S10",
"formula_reduced": "V2S5",
"formula_anonymous": "A2B5",
"energy_above_hull": 2.879424057142857,
"spacegroup": 4
}
]
}