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{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 S\n0.684942 0.134786 0.623365 S\n0.684942 0.376638 0.511420 S\n0.684942 0.488582 0.865218 S\n0.832679 0.838302 0.327812 S\n0.832680 0.672186 0.510492 S\n0.832680 0.489504 0.161694 S\n0.167321 0.161698 0.672188 S\n0.167320 0.327814 0.489508 S\n0.167320 0.510496 0.838306 S\n0.346212 0.990443 0.171891 S\n0.346212 0.828109 0.818551 S\n0.346213 0.181448 0.009558 S\n0.653788 0.009557 0.828109 S\n0.653788 0.171891 0.181449 S\n0.653787 0.818552 0.990442 S\n0.639007 0.734095 0.196912 S\n0.639007 0.803086 0.537183 S\n0.639007 0.462812 0.265901 S\n0.360993 0.265905 0.803088 S\n0.360993 0.196914 0.462817 S\n0.360993 0.537188 0.734099 S\n0.168106 0.851783 0.053036 S\n0.168107 0.946964 0.798747 S\n0.168106 0.201253 0.148217 S\n0.831894 0.148217 0.946964 S\n0.831893 0.053036 0.201253 S\n0.831894 0.798747 0.851783 S\n0.122567 0.748754 0.427343 O\n0.122565 0.572652 0.321411 O\n0.122565 0.678584 0.251241 O\n0.877433 0.251246 0.572657 O\n0.877435 0.427348 0.678589 O\n0.877435 0.321416 0.748759 O\n0.184205 0.899848 0.439838 O\n0.184204 0.560160 0.460012 O\n0.184205 0.539986 0.100146 O\n0.815795 0.100152 0.560162 O\n0.815796 0.439840 0.539988 O\n0.815795 0.460014 0.899854 O\n0.323270 0.760335 0.345378 O\n0.323270 0.654616 0.414955 O\n0.323270 0.585039 0.239660 O\n0.676730 0.239665 0.654622 O\n0.676730 0.345384 0.585045 O\n0.676730 0.414961 0.760340 O\n0.359928 0.018384 0.095788 O\n0.359927 0.904211 0.922595 O\n0.359928 0.077405 0.981616 O\n0.640072 0.981616 0.904212 O\n0.640073 0.095789 0.077405 O\n0.640072 0.922595 0.018384 O\n0.023879 0.894669 0.541774 O\n0.023878 0.458222 0.352897 O\n0.023879 0.647103 0.105327 O\n0.976121 0.105331 0.458226 O\n0.976122 0.541778 0.647103 O\n0.976121 0.352897 0.894673 O\n0.467225 0.987331 0.207798 O\n0.467225 0.792200 0.779533 O\n0.467225 0.220467 0.012669 O\n0.532775 0.012669 0.792202 O\n0.532775 0.207800 0.220467 O\n0.532775 0.779533 0.987331 O\n0.285477 0.884358 0.302265 O\n0.285477 0.697734 0.582093 O\n0.285477 0.417904 0.115639 O\n0.714523 0.115642 0.697735 O\n0.714523 0.302266 0.417907 O\n0.714523 0.582096 0.884361 O\n0.245051 0.040508 0.236208 O\n0.245051 0.763792 0.804300 O\n0.245051 0.195700 0.959492 O\n0.754949 0.959492 0.763792 O\n0.754949 0.236208 0.195700 O\n0.754949 0.804300 0.040508 O\n0.419715 0.913611 0.437502 O\n0.419716 0.562495 0.476110 O\n0.419716 0.523890 0.086386 O\n0.580285 0.086389 0.562498 O\n0.580284 0.437505 0.523890 O\n0.580284 0.476110 0.913614 O\n0.246211 0.864754 0.565434 O\n0.246212 0.434563 0.299321 O\n0.246210 0.700679 0.135244 O\n0.753789 0.135246 0.434566 O\n0.753788 0.565437 0.700679 O\n0.753790 0.299321 0.864756 O\n0.831257 0.764403 0.359040 O\n0.831256 0.640955 0.405364 O\n0.831258 0.594631 0.235591 O\n0.168743 0.235597 0.640960 O\n0.168744 0.359045 0.594636 O\n0.168742 0.405369 0.764409 O\n0.783708 0.776883 0.217562 O\n0.783709 0.782437 0.559320 O\n0.783709 0.440675 0.223114 O\n0.216292 0.223117 0.782438 O\n0.216291 0.217563 0.440680 O\n0.216291 0.559325 0.776886 O\n0.627938 0.694444 0.263528 O\n0.627937 0.736466 0.430916 O\n0.627937 0.569079 0.305550 O\n0.372062 0.305556 0.736472 O\n0.372063 0.263534 0.569084 O\n0.372063 0.430921 0.694450 O\n0.744614 0.913040 0.380636 O\n0.744614 0.619365 0.532407 O\n0.744614 0.467592 0.086957 O\n0.255386 0.086960 0.619364 O\n0.255386 0.380635 0.467593 O\n0.255386 0.532408 0.913043 O\n0.959582 0.861106 0.318286 O\n0.959583 0.681713 0.542821 O\n0.959583 0.457176 0.138890 O\n0.040418 0.138894 0.681714 O\n0.040417 0.318287 0.457179 O\n0.040417 0.542824 0.861110 O\n0.304530 0.878794 0.108894 O\n0.304530 0.891106 0.769900 O\n0.304530 0.230099 0.121206 O\n0.695470 0.121206 0.891106 O\n0.695470 0.108894 0.230100 O\n0.695470 0.769901 0.878794 O\n0.157540 0.923319 0.019164 O\n0.157540 0.980835 0.904155 O\n0.157540 0.095845 0.076681 O\n0.842460 0.076681 0.980836 O\n0.842460 0.019165 0.095845 O\n0.842460 0.904155 0.923319 O\n0.069989 0.869304 0.120793 O\n0.069989 0.879206 0.748511 O\n0.069988 0.251489 0.130695 O\n0.930011 0.130696 0.879207 O\n0.930011 0.120794 0.251489 O\n0.930012 0.748511 0.869305 O\n0.644317 0.661155 0.099326 O\n0.644317 0.900670 0.561826 O\n0.644318 0.438170 0.338844 O\n0.355683 0.338845 0.900674 O\n0.355683 0.099330 0.438174 O\n0.355682 0.561830 0.661156 O\n0.552414 0.810519 0.223584 O\n0.552413 0.776416 0.586937 O\n0.552413 0.413060 0.189478 O\n0.447586 0.189481 0.776416 O\n0.447587 0.223584 0.413063 O\n0.447587 0.586940 0.810522 O\n0.186985 0.756666 0.978575 O\n0.186985 0.021426 0.778091 O\n0.186985 0.221909 0.243334 O\n0.813015 0.243334 0.021425 O\n0.813015 0.978574 0.221909 O\n0.813015 0.778091 0.756666 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1143.7968969,
"energy_per_atom": -6.354427205,
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"energy_uncorrected": -1057.2348969,
"band_gap": 3.5310999999999995,
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"total_magnetization": 0.0032641,
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"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
},
{
"id": "mp-1201793",
"created_at": "2022-09-04T14:40:40.616272Z",
"structure_string": "Si20 H120 C40\n1.0\n9.949871 0.005985 0.257170\n3.579859 12.875339 1.108344\n0.015129 -0.003121 16.973920\nSi H C\n20 120 40\ndirect\n0.624229 0.269057 0.773468 Si\n0.375771 0.730943 0.226532 Si\n0.691284 0.220823 0.642570 Si\n0.308716 0.779177 0.357430 Si\n0.816382 0.042164 0.660382 Si\n0.183618 0.957836 0.339618 Si\n0.709240 0.965014 0.767032 Si\n0.290760 0.034986 0.232968 Si\n0.586540 0.111284 0.836432 Si\n0.413460 0.888716 0.163568 Si\n0.412756 0.405701 0.780164 Si\n0.587244 0.594299 0.219836 Si\n0.792297 0.323273 0.844233 Si\n0.207703 0.676727 0.155767 Si\n0.803534 0.321731 0.555292 Si\n0.196466 0.678269 0.444708 Si\n0.879600 0.838529 0.845181 Si\n0.120400 0.161471 0.154819 Si\n0.554926 0.876627 0.716812 Si\n0.445074 0.123373 0.283188 Si\n0.557224 0.180236 0.532380 H\n0.442776 0.819764 0.467620 H\n0.455259 0.188900 0.620563 H\n0.544741 0.811100 0.379437 H\n0.470526 0.303986 0.564916 H\n0.529474 0.696014 0.435084 H\n0.052110 0.070675 0.636319 H\n0.947890 0.929325 0.363681 H\n0.024901 0.052136 0.739929 H\n0.975099 0.947864 0.260071 H\n0.065416 0.943831 0.681112 H\n0.934584 0.056169 0.318888 H\n0.879898 0.894664 0.574681 H\n0.120102 0.105336 0.425319 H\n0.714672 0.976495 0.543840 H\n0.285328 0.023505 0.456160 H\n0.869268 0.013643 0.517642 H\n0.130732 0.986357 0.482358 H\n0.625286 0.018594 0.971236 H\n0.374714 0.981406 0.028764 H\n0.739141 0.100717 0.957687 H\n0.260859 0.899283 0.042313 H\n0.558355 0.154779 0.976725 H\n0.441645 0.845221 0.023275 H\n0.333975 0.191053 0.863832 H\n0.666025 0.808947 0.136168 H\n0.348909 0.124455 0.776509 H\n0.651091 0.875545 0.223491 H\n0.371713 0.053716 0.870869 H\n0.628287 0.946284 0.129131 H\n0.292707 0.409229 0.650555 H\n0.707293 0.590771 0.349445 H\n0.245074 0.319287 0.721084 H\n0.754926 0.680713 0.278916 H\n0.173095 0.454880 0.727416 H\n0.826905 0.545120 0.272584 H\n0.238750 0.479298 0.880887 H\n0.761250 0.520702 0.119113 H\n0.305497 0.344359 0.906192 H\n0.694503 0.655641 0.093808 H\n0.403673 0.431381 0.927136 H\n0.596327 0.568619 0.072864 H\n0.340088 0.594528 0.747273 H\n0.659912 0.405472 0.252727 H\n0.505301 0.561515 0.793916 H\n0.494699 0.438485 0.206084 H\n0.493867 0.540061 0.692641 H\n0.506133 0.459939 0.307359 H\n0.809217 0.377907 0.978496 H\n0.190783 0.622093 0.021504 H\n0.637215 0.432384 0.943000 H\n0.362785 0.567616 0.057000 H\n0.689715 0.300057 0.980998 H\n0.310285 0.699943 0.019002 H\n0.890940 0.424583 0.736455 H\n0.109060 0.575417 0.263545 H\n0.748200 0.508188 0.784651 H\n0.251800 0.491812 0.215349 H\n0.913170 0.461348 0.832317 H\n0.086830 0.538652 0.167683 H\n0.948945 0.145772 0.885832 H\n0.051055 0.854228 0.114168 H\n0.018779 0.204449 0.802113 H\n0.981221 0.795551 0.197887 H\n0.030011 0.246780 0.897363 H\n0.969989 0.753220 0.102637 H\n0.759821 0.505323 0.505916 H\n0.240179 0.494677 0.494084 H\n0.602965 0.485570 0.548767 H\n0.397035 0.514430 0.451233 H\n0.739209 0.497157 0.610346 H\n0.260791 0.502843 0.389654 H\n0.033368 0.360997 0.538761 H\n0.966632 0.639003 0.461239 H\n0.016318 0.310124 0.637341 H\n0.983682 0.689876 0.362659 H\n0.058187 0.225338 0.559958 H\n0.941813 0.774662 0.440042 H\n0.837975 0.204044 0.443238 H\n0.162025 0.795956 0.556762 H\n0.680538 0.305095 0.430027 H\n0.319462 0.694905 0.569973 H\n0.843593 0.331978 0.410217 H\n0.156407 0.668022 0.589783 H\n0.073690 0.832101 0.935319 H\n0.926310 0.167899 0.064681 H\n0.058387 0.937068 0.862260 H\n0.941613 0.062932 0.137740 H\n0.940476 0.949352 0.944147 H\n0.059524 0.050648 0.055853 H\n0.940530 0.695022 0.751774 H\n0.059470 0.304978 0.248226 H\n0.059499 0.773126 0.739249 H\n0.940501 0.226874 0.260751 H\n0.072015 0.683326 0.823323 H\n0.927985 0.316674 0.176677 H\n0.736973 0.808622 0.966541 H\n0.263027 0.191378 0.033459 H\n0.726473 0.722881 0.893903 H\n0.273527 0.277119 0.106097 H\n0.880615 0.700060 0.950534 H\n0.119385 0.299940 0.049466 H\n0.721272 0.775730 0.618140 H\n0.278728 0.224270 0.381860 H\n0.721876 0.697858 0.708354 H\n0.278124 0.302142 0.291646 H\n0.579385 0.721926 0.642569 H\n0.420615 0.278074 0.357431 H\n0.367805 0.798794 0.766650 H\n0.632195 0.201206 0.233350 H\n0.501706 0.771591 0.838523 H\n0.498294 0.228409 0.161477 H\n0.379171 0.895958 0.829023 H\n0.620829 0.104042 0.170977 H\n0.367208 0.910980 0.617915 H\n0.632792 0.089020 0.382085 H\n0.360245 0.027677 0.661784 H\n0.639755 0.972323 0.338216 H\n0.487906 0.983547 0.587813 H\n0.512094 0.016453 0.412187 H\n0.527103 0.223987 0.585068 C\n0.472897 0.776013 0.414932 C\n0.007688 0.026125 0.682274 C\n0.992312 0.973875 0.317726 C\n0.818053 0.976066 0.565097 C\n0.181947 0.023934 0.434903 C\n0.633747 0.094757 0.945613 C\n0.366253 0.905243 0.054387 C\n0.391996 0.121014 0.835957 C\n0.608004 0.878986 0.164043 C\n0.268635 0.394802 0.713172 C\n0.731365 0.605198 0.286828 C\n0.334847 0.414646 0.883626 C\n0.665153 0.585354 0.116374 C\n0.442914 0.537217 0.750656 C\n0.557086 0.462783 0.249344 C\n0.724109 0.361492 0.946007 C\n0.275891 0.638508 0.053993 C\n0.838986 0.440632 0.793737 C\n0.161014 0.559368 0.206263 C\n0.962874 0.219511 0.858441 C\n0.037126 0.780489 0.141559 C\n0.716736 0.465739 0.555949 C\n0.283264 0.534261 0.444051 C\n0.995511 0.302057 0.575302 C\n0.004489 0.697943 0.424698 C\n0.789060 0.286688 0.450237 C\n0.210940 0.713312 0.549763 C\n0.998393 0.895915 0.901736 C\n0.001607 0.104085 0.098264 C\n0.997890 0.739000 0.782980 C\n0.002110 0.261000 0.217021 C\n0.796219 0.761239 0.920878 C\n0.203781 0.238761 0.079122 C\n0.655591 0.757060 0.667173 C\n0.344409 0.242940 0.332827 C\n0.441199 0.832104 0.796009 C\n0.558801 0.167896 0.203991 C\n0.431563 0.958675 0.638944 C\n0.568437 0.041325 0.361056 C\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8883431736367119,
"density_atomic": 0.0827924160866329,
"volume": 2174.1121772753963,
"volume_molar": 7.27378308865695,
"formula_full": "Si20 H120 C40",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -918.52162928,
"energy_per_atom": -5.102897940444445,
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"updated_at": "2021-11-28T01:35:04.036000Z",
"spacegroup": 2
},
{
"id": "mp-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 0.118494 H\n0.437176 0.580829 0.529988 H\n0.937176 0.080829 0.970012 H\n0.562824 0.419171 0.470012 H\n0.062824 0.919171 0.029988 H\n0.428736 0.902655 0.467763 H\n0.928736 0.402655 0.032237 H\n0.571264 0.097345 0.532237 H\n0.071264 0.597345 0.967763 H\n0.273351 0.894626 0.538643 H\n0.773351 0.394626 0.961357 H\n0.726649 0.105374 0.461357 H\n0.226649 0.605374 0.038643 H\n0.784949 0.611485 0.369041 H\n0.284949 0.111485 0.130959 H\n0.215051 0.388515 0.630959 H\n0.715051 0.888515 0.869041 H\n0.588821 0.635832 0.391935 H\n0.088821 0.135832 0.108065 H\n0.411179 0.364168 0.608065 H\n0.911179 0.864168 0.891935 H\n0.207926 0.567779 0.355811 H\n0.707926 0.067779 0.144189 H\n0.792074 0.432221 0.644189 H\n0.292074 0.932221 0.855811 H\n0.137908 0.485161 0.309979 H\n0.637908 0.985161 0.190021 H\n0.862092 0.514839 0.690021 H\n0.362092 0.014839 0.809979 H\n0.426242 0.472094 0.092678 H\n0.926242 0.972094 0.407322 H\n0.573758 0.527906 0.907322 H\n0.073758 0.027906 0.592678 H\n0.232025 0.493148 0.122693 H\n0.732025 0.993148 0.377307 H\n0.767975 0.506852 0.877307 H\n0.267975 0.006852 0.622693 H\n0.906147 0.607839 0.193001 H\n0.406147 0.107839 0.306999 H\n0.093853 0.392161 0.806999 H\n0.593853 0.892161 0.693001 H\n0.879758 0.510259 0.174647 H\n0.379758 0.010259 0.325353 H\n0.120242 0.489741 0.825353 H\n0.620242 0.989741 0.674647 H\n0.743177 0.535253 0.510798 H\n0.243177 0.035253 0.989202 H\n0.256823 0.464747 0.489202 H\n0.756823 0.964747 0.010798 H\n0.851708 0.465572 0.475910 H\n0.351708 0.965572 0.024090 H\n0.148292 0.534428 0.524090 H\n0.648292 0.034428 0.975910 H\n0.503575 0.770588 0.342514 C\n0.003575 0.270588 0.157486 C\n0.496425 0.229412 0.657486 C\n0.996425 0.729412 0.842514 C\n0.501154 0.858722 0.324722 C\n0.001154 0.358722 0.175278 C\n0.498846 0.141278 0.675278 C\n0.998846 0.641278 0.824722 C\n0.515670 0.842364 0.235825 C\n0.015670 0.342364 0.264175 C\n0.484330 0.157636 0.764175 C\n0.984330 0.657636 0.735825 C\n0.517694 0.753881 0.253579 C\n0.017694 0.253881 0.246421 C\n0.482306 0.246119 0.746421 C\n0.982306 0.746119 0.753579 C\n0.484366 0.737973 0.754030 C\n0.984366 0.237973 0.745970 C\n0.515634 0.262027 0.245970 C\n0.015634 0.762027 0.254030 C\n0.491909 0.650078 0.769965 C\n0.991909 0.150078 0.730035 C\n0.508091 0.349922 0.230035 C\n0.008091 0.849922 0.269965 C\n0.495517 0.665375 0.859618 C\n0.995517 0.165375 0.640382 C\n0.504483 0.334625 0.140382 C\n0.004483 0.834625 0.359618 C\n0.488823 0.754324 0.843764 C\n0.988823 0.254324 0.656236 C\n0.511177 0.245676 0.156236 C\n0.011177 0.745676 0.343764 C\n0.499966 0.725903 0.406459 O\n0.999966 0.225903 0.093541 O\n0.500034 0.274097 0.593541 O\n0.000034 0.774097 0.906459 O\n0.492710 0.923110 0.367545 O\n0.992710 0.423110 0.132455 O\n0.507290 0.076890 0.632455 O\n0.007290 0.576890 0.867545 O\n0.525066 0.886097 0.171818 O\n0.025066 0.386097 0.328182 O\n0.474934 0.113903 0.828182 O\n0.974934 0.613903 0.671818 O\n0.530999 0.691706 0.209024 O\n0.030999 0.191706 0.290976 O\n0.469001 0.308294 0.790976 O\n0.969001 0.808294 0.709024 O\n0.480570 0.782931 0.690612 O\n0.980570 0.282931 0.809388 O\n0.519430 0.217069 0.309388 O\n0.019430 0.717069 0.190612 O\n0.499704 0.588150 0.723474 O\n0.999704 0.088150 0.776526 O\n0.500296 0.411850 0.276526 O\n0.000296 0.911850 0.223474 O\n0.507736 0.621757 0.923132 O\n0.007736 0.121757 0.576868 O\n0.492264 0.378243 0.076868 O\n0.992264 0.878243 0.423132 O\n0.493273 0.818004 0.887878 O\n0.993273 0.318004 0.612122 O\n0.506727 0.181996 0.112122 O\n0.006727 0.681996 0.387878 O\n0.798414 0.796499 0.553539 O\n0.298414 0.296499 0.946461 O\n0.201586 0.203501 0.446461 O\n0.701586 0.703501 0.053539 O\n0.162641 0.685431 0.538560 O\n0.662641 0.185431 0.961440 O\n0.837359 0.314569 0.461440 O\n0.337359 0.814569 0.038560 O\n0.544589 0.615608 0.558853 O\n0.044589 0.115608 0.941147 O\n0.455411 0.384392 0.441147 O\n0.955411 0.884392 0.058853 O\n0.399651 0.882777 0.525476 O\n0.899651 0.382777 0.974524 O\n0.600349 0.117223 0.474524 O\n0.100349 0.617223 0.025476 O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
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"nelements": 4,
"elements": [
"Cd",
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],
"chemical_system": "C-Cd-H-O",
"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
"volume_molar": 6.263598045077273,
"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
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"updated_at": "2021-11-28T01:37:48.258000Z",
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},
{
"id": "mp-1196732",
"created_at": "2022-09-04T14:48:10.292449Z",
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O\n0.696928 0.024245 0.044949 O\n0.803072 0.475755 0.544949 O\n0.303072 0.975754 0.955051 O\n0.196928 0.524246 0.455051 O\n0.278822 0.022252 0.225838 O\n0.221178 0.477748 0.725838 O\n0.721178 0.977748 0.774162 O\n0.778822 0.522252 0.274162 O\n0.457770 0.920639 0.163232 O\n0.042230 0.579361 0.663232 O\n0.542230 0.079361 0.836768 O\n0.957770 0.420639 0.336768 O\n0.158532 0.915198 0.130619 O\n0.341468 0.584802 0.630619 O\n0.841468 0.084802 0.869381 O\n0.658532 0.415198 0.369381 O\n0.074398 0.693074 0.038424 O\n0.425602 0.806926 0.538424 O\n0.925602 0.306926 0.961576 O\n0.574398 0.193074 0.461576 O\n",
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"nelements": 4,
"elements": [
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"H",
"I",
"O"
],
"chemical_system": "H-I-O-Rb",
"density": 4.227935837549862,
"density_atomic": 0.062385422317900015,
"volume": 2885.2894364129884,
"volume_molar": 9.65312173301116,
"formula_full": "Rb12 H24 I36 O108",
"formula_reduced": "RbH2(IO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -875.6136153,
"energy_per_atom": -4.864520085,
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"total_magnetization": 9.3e-06,
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"updated_at": "2021-11-28T01:38:32.395000Z",
"spacegroup": 14
},
{
"id": "mp-1204081",
"created_at": "2022-09-04T14:47:40.971572Z",
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0.145851 H\n0.268473 0.140437 0.205789 H\n0.768473 0.359563 0.794211 H\n0.731527 0.859563 0.794211 H\n0.231527 0.640437 0.205789 H\n0.220213 0.800990 0.520324 H\n0.720213 0.699010 0.479676 H\n0.779787 0.199010 0.479676 H\n0.279787 0.300990 0.520324 H\n0.107448 0.776204 0.445083 H\n0.607448 0.723796 0.554917 H\n0.892552 0.223796 0.554917 H\n0.392552 0.276204 0.445083 H\n0.266540 0.719866 0.439401 H\n0.766540 0.780134 0.560599 H\n0.733460 0.280134 0.560599 H\n0.233460 0.219866 0.439401 H\n0.220192 0.956687 0.524041 H\n0.720192 0.543313 0.475959 H\n0.779808 0.043313 0.475959 H\n0.279808 0.456687 0.524041 H\n0.263804 0.999930 0.445769 H\n0.763804 0.500070 0.554231 H\n0.736196 0.000070 0.554231 H\n0.236196 0.499930 0.445769 H\n0.106057 0.944456 0.449386 H\n0.606057 0.555544 0.550614 H\n0.893943 0.055544 0.550614 H\n0.393943 0.444456 0.449386 H\n0.149278 0.834771 0.338497 H\n0.649278 0.665229 0.661503 H\n0.850722 0.165229 0.661503 H\n0.350722 0.334771 0.338497 H\n0.304323 0.892612 0.331191 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"elements": [
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"C",
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"I",
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],
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"density": 2.194279535358995,
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"volume_molar": 9.395899704249164,
"formula_full": "Cu12 Mo4 H96 C32 S12 I12 N8 O4",
"formula_reduced": "Cu3MoH24C8S3I3N2O",
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"updated_at": "2021-11-28T01:38:21.626000Z",
"spacegroup": 14
},
{
"id": "mp-1228096",
"created_at": "2022-09-04T14:48:20.195720Z",
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K\n0.750001 0.749997 0.024599 K\n0.750001 0.749999 0.475402 K\n0.977437 0.249999 0.249999 K\n0.522572 0.249998 0.249998 K\n0.249999 0.977515 0.250002 K\n0.250001 0.522481 0.250001 K\n0.249999 0.250002 0.977515 K\n0.250001 0.250001 0.522481 K\n0.750000 0.250003 0.250003 K\n0.250002 0.750000 0.250003 K\n0.250002 0.250003 0.750000 K\n0.249995 0.750002 0.750002 K\n0.845091 0.845162 0.654838 K\n0.845091 0.654838 0.845162 K\n0.654910 0.845164 0.845164 K\n0.654908 0.654837 0.654837 K\n0.154881 0.154881 0.345124 K\n0.154881 0.345124 0.154881 K\n0.345116 0.154878 0.154878 K\n0.345122 0.345119 0.345119 K\n0.105216 0.506481 0.394865 Cu\n0.105216 0.993519 0.105136 Cu\n0.394781 0.506481 0.105135 Cu\n0.394785 0.993519 0.394862 Cu\n0.105216 0.105136 0.993519 Cu\n0.105216 0.394865 0.506481 Cu\n0.394781 0.105135 0.506481 Cu\n0.394785 0.394862 0.993519 Cu\n0.993602 0.105076 0.105076 Cu\n0.506395 0.105092 0.394908 Cu\n0.506395 0.394908 0.105092 Cu\n0.993604 0.394919 0.394919 Cu\n0.895130 0.493546 0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 Cu\n0.364592 0.956063 0.543934 Cu\n0.364592 0.543934 0.956063 Cu\n0.135409 0.543936 0.543936 Cu\n0.640424 0.640366 0.859634 Sn\n0.640424 0.859634 0.640366 Sn\n0.859577 0.640366 0.640366 Sn\n0.859577 0.859634 0.859634 Sn\n0.359486 0.359596 0.140404 Sn\n0.359486 0.140404 0.359596 Sn\n0.140515 0.359596 0.359596 Sn\n0.140515 0.140404 0.140404 Sn\n0.499906 0.499981 0.000019 Sn\n0.499906 0.000019 0.499981 Sn\n0.000095 0.499981 0.499981 Sn\n0.000095 0.000019 0.000019 Sn\n0.536488 0.740788 0.963418 Sn\n0.536488 0.759212 0.536582 Sn\n0.963512 0.740789 0.536583 Sn\n0.963512 0.759211 0.963418 Sn\n0.536488 0.536582 0.759212 Sn\n0.536488 0.963418 0.740788 Sn\n0.963512 0.536583 0.740789 Sn\n0.963512 0.963418 0.759211 Sn\n0.759546 0.536535 0.536535 Sn\n0.740453 0.536534 0.963464 Sn\n0.740453 0.963464 0.536534 Sn\n0.759549 0.963466 0.963466 Sn\n0.463241 0.258932 0.036652 Sn\n0.463242 0.241067 0.463346 Sn\n0.036759 0.258933 0.463346 Sn\n0.036759 0.241067 0.036654 Sn\n0.463242 0.463346 0.241067 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Sn\n0.427142 0.628950 0.197700 Sn\n0.072859 0.871051 0.197700 Sn\n0.072859 0.628950 0.302300 Sn\n0.427142 0.197700 0.628950 Sn\n0.427142 0.302300 0.871051 Sn\n0.072859 0.197700 0.871051 Sn\n0.072859 0.302300 0.628950 Sn\n0.301990 0.427233 0.871047 Sn\n0.198010 0.427233 0.628953 Sn\n0.198011 0.072767 0.871047 Sn\n0.301990 0.072767 0.628953 Sn\n0.628870 0.427249 0.197742 Sn\n0.871130 0.427248 0.302258 Sn\n0.871130 0.072752 0.197742 Sn\n0.628870 0.072752 0.302259 Sn\n0.871130 0.302258 0.427248 Sn\n0.628870 0.197742 0.427249 Sn\n0.871130 0.197742 0.072752 Sn\n0.628870 0.302259 0.072752 Sn\n0.198010 0.628953 0.427233 Sn\n0.301990 0.871047 0.427233 Sn\n0.198011 0.871047 0.072767 Sn\n0.301990 0.628953 0.072767 Sn\n",
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"elements": [
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],
"chemical_system": "Cu-K-Sn",
"density": 4.390583838110194,
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"volume": 5634.706557427365,
"volume_molar": 18.851664461179226,
"formula_full": "K48 Cu48 Sn84",
"formula_reduced": "K4Cu4Sn7",
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"energy": -623.42379095,
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"updated_at": "2021-11-28T01:38:45.985000Z",
"spacegroup": 111
},
{
"id": "mp-738680",
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{
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},
{
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0.242063 Ca\n0.232115 0.448284 0.741893 Ca\n0.716212 0.025472 0.242040 Ca\n0.216026 0.025493 0.741985 Ca\n0.966355 0.949417 0.492278 Ca\n0.466431 0.949377 0.992510 Ca\n0.982184 0.541439 0.492229 Ca\n0.249125 0.498554 0.252147 In\n0.749342 0.498718 0.751988 In\n0.999556 0.998806 0.002222 In\n0.499318 0.998443 0.502171 In\n0.389725 0.812271 0.299819 P\n0.889747 0.812677 0.799568 P\n0.422904 0.310595 0.299882 P\n0.922924 0.310709 0.799744 P\n0.887657 0.277308 0.300056 P\n0.387576 0.277412 0.799854 P\n0.639583 0.813982 0.051262 P\n0.137858 0.810414 0.550065 P\n0.167428 0.303698 0.052759 P\n0.674391 0.308966 0.551134 P\n0.141428 0.782550 0.051595 P\n0.641560 0.782605 0.551531 P\n0.321489 0.679696 0.453959 P\n0.828414 0.682900 0.952740 P\n0.350801 0.216299 0.453780 P\n0.850725 0.216293 0.953671 P\n0.867328 0.190597 0.454734 P\n0.366796 0.188356 0.953755 P\n0.617445 0.721985 0.204987 P\n0.117415 0.722098 0.704770 P\n0.104249 0.177253 0.205439 P\n0.604606 0.177817 0.705098 P\n0.072926 0.690328 0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 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"nelements": 5,
"elements": [
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],
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"density_atomic": 0.07394687258426282,
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"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
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"updated_at": "2021-11-28T01:34:23.786000Z",
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},
{
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],
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"formula_full": "Na10 P6 H96 C8 N2 O54 F6",
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"updated_at": "2021-11-28T01:36:25.007000Z",
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}
]
}