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{
"id": "mp-680731",
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"structure_string": "Tl4 Te6\n1.0\n3.477967 6.010854 0.000000\n-3.477967 6.010854 0.000000\n0.000000 5.250768 8.830820\nTl Te\n4 6\ndirect\n0.333523 0.204466 0.532235 Tl\n0.204466 0.333523 0.032235 Tl\n0.956397 0.734075 0.305615 Tl\n0.734075 0.956397 0.805615 Tl\n0.739785 0.300314 0.022681 Te\n0.300314 0.739785 0.522681 Te\n0.926895 0.174412 0.405577 Te\n0.174412 0.926895 0.905577 Te\n0.568481 0.611653 0.244892 Te\n0.611653 0.568481 0.744892 Te\n",
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{
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{
"id": "mp-1206099",
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"structure_string": "Y2 O6\n1.0\n3.248764 -5.627025 0.000000\n3.248764 5.627025 0.000000\n0.000000 0.000000 3.423774\nY O\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.942888 0.578174 0.750000 O\n0.057112 0.421826 0.250000 O\n0.635286 0.057112 0.750000 O\n0.364714 0.942888 0.250000 O\n0.421826 0.364714 0.750000 O\n0.578174 0.635286 0.250000 O\n",
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{
"id": "mp-554353",
"created_at": "2022-09-04T14:45:53.187473Z",
"structure_string": "Ti4 S16 N20 Cl20\n1.0\n16.962879 0.000000 0.000000\n0.000000 6.993218 0.000000\n0.000000 1.694925 11.226593\nTi S N Cl\n4 16 20 20\ndirect\n0.018135 0.618424 0.838605 Ti\n0.518135 0.381576 0.661395 Ti\n0.981865 0.381576 0.161395 Ti\n0.481865 0.618424 0.338605 Ti\n0.228817 0.024253 0.976811 S\n0.652285 0.163234 0.128549 S\n0.152285 0.836766 0.371451 S\n0.235291 0.631269 0.566408 S\n0.111677 0.125742 0.513016 S\n0.847715 0.163234 0.628549 S\n0.347715 0.836766 0.871451 S\n0.764709 0.368731 0.433592 S\n0.771183 0.975747 0.023189 S\n0.271183 0.024253 0.476811 S\n0.264709 0.631269 0.066408 S\n0.611677 0.874258 0.986984 S\n0.388323 0.125742 0.013016 S\n0.888323 0.874258 0.486984 S\n0.735291 0.368731 0.933592 S\n0.728817 0.975747 0.523189 S\n0.298450 0.158612 0.035020 N\n0.724173 0.173515 0.416089 N\n0.701550 0.841388 0.964980 N\n0.234289 0.957738 0.357293 N\n0.275827 0.826485 0.583911 N\n0.832086 0.365103 0.528394 N\n0.332086 0.634897 0.971606 N\n0.734289 0.042262 0.142707 N\n0.775827 0.173515 0.916089 N\n0.413709 0.953942 0.947464 N\n0.201550 0.158612 0.535020 N\n0.765711 0.042262 0.642707 N\n0.224173 0.826485 0.083911 N\n0.086291 0.953942 0.447464 N\n0.667914 0.365103 0.028394 N\n0.167914 0.634897 0.471606 N\n0.586291 0.046058 0.052536 N\n0.913709 0.046058 0.552536 N\n0.265711 0.957738 0.857293 N\n0.798450 0.841388 0.464980 N\n0.149122 0.502064 0.859063 Cl\n0.975571 0.305400 0.954418 Cl\n0.887545 0.716632 0.829249 Cl\n0.505915 0.503984 0.835177 Cl\n0.494085 0.496016 0.164823 Cl\n0.649122 0.497936 0.640937 Cl\n0.387545 0.283368 0.670751 Cl\n0.937126 0.076509 0.226494 Cl\n0.524429 0.305400 0.454418 Cl\n0.062874 0.923491 0.773506 Cl\n0.024429 0.694600 0.045582 Cl\n0.612455 0.716632 0.329249 Cl\n0.350878 0.502064 0.359063 Cl\n0.005915 0.496016 0.664823 Cl\n0.562874 0.076509 0.726494 Cl\n0.437126 0.923491 0.273506 Cl\n0.994085 0.503984 0.335177 Cl\n0.112455 0.283368 0.170751 Cl\n0.850878 0.497936 0.140937 Cl\n0.475571 0.694600 0.545582 Cl\n",
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"formula_full": "Ti4 S16 N20 Cl20",
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{
"id": "mp-1195790",
"created_at": "2022-09-04T14:45:54.030700Z",
"structure_string": "Na6 U12 Ga2 F60\n1.0\n4.950339 -8.574239 0.000000\n4.950339 8.574239 0.000000\n0.000000 0.000000 13.018856\nNa U Ga F\n6 12 2 60\ndirect\n0.666667 0.333333 0.835959 Na\n0.666667 0.333333 0.335959 Na\n0.333333 0.666667 0.164041 Na\n0.333333 0.666667 0.664041 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.075959 0.400452 0.898416 U\n0.324493 0.924041 0.898416 U\n0.599548 0.675507 0.898416 U\n0.075959 0.675507 0.398416 U\n0.599548 0.924041 0.398416 U\n0.324493 0.400452 0.398416 U\n0.924041 0.599548 0.101584 U\n0.675507 0.075959 0.101584 U\n0.400452 0.324493 0.101584 U\n0.924041 0.324493 0.601584 U\n0.400452 0.075959 0.601584 U\n0.675507 0.599548 0.601584 U\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.869406 0.302230 0.784657 F\n0.432824 0.130594 0.784657 F\n0.697770 0.567176 0.784657 F\n0.869406 0.567176 0.284657 F\n0.697770 0.130594 0.284657 F\n0.432824 0.302230 0.284657 F\n0.130594 0.697770 0.215343 F\n0.567176 0.869406 0.215343 F\n0.302230 0.432824 0.215343 F\n0.130594 0.432824 0.715343 F\n0.302230 0.869406 0.715343 F\n0.567176 0.697770 0.715343 F\n0.886262 0.193245 0.982070 F\n0.306982 0.113738 0.982070 F\n0.806755 0.693018 0.982070 F\n0.886262 0.693018 0.482070 F\n0.806755 0.113738 0.482070 F\n0.306982 0.193245 0.482070 F\n0.113738 0.806755 0.017930 F\n0.693018 0.886262 0.017930 F\n0.193245 0.306982 0.017930 F\n0.113738 0.306982 0.517930 F\n0.193245 0.886262 0.517930 F\n0.693018 0.806755 0.517930 F\n0.119504 0.531883 0.050891 F\n0.412380 0.880496 0.050891 F\n0.468117 0.587620 0.050891 F\n0.119504 0.587620 0.550891 F\n0.468117 0.880496 0.550891 F\n0.412380 0.531883 0.550891 F\n0.880496 0.468117 0.949109 F\n0.587620 0.119504 0.949109 F\n0.531883 0.412380 0.949109 F\n0.880496 0.412380 0.449109 F\n0.531883 0.119504 0.449109 F\n0.587620 0.468117 0.449109 F\n0.820394 0.902430 0.837125 F\n0.082036 0.179606 0.837125 F\n0.097570 0.917964 0.837125 F\n0.820394 0.917964 0.337125 F\n0.097570 0.179606 0.337125 F\n0.082036 0.902430 0.337125 F\n0.179606 0.097570 0.162875 F\n0.917964 0.820394 0.162875 F\n0.902430 0.082036 0.162875 F\n0.179606 0.082036 0.662875 F\n0.902430 0.820394 0.662875 F\n0.917964 0.097570 0.662875 F\n0.341077 0.512209 0.861838 F\n0.171133 0.658923 0.861838 F\n0.487791 0.828867 0.861838 F\n0.341077 0.828867 0.361838 F\n0.487791 0.658923 0.361838 F\n0.171133 0.512209 0.361838 F\n0.658923 0.487791 0.138162 F\n0.828867 0.341077 0.138162 F\n0.512209 0.171133 0.138162 F\n0.658923 0.171133 0.638162 F\n0.512209 0.341077 0.638162 F\n0.828867 0.487791 0.638162 F\n",
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{
"id": "mp-1195946",
"created_at": "2022-09-04T14:45:54.064221Z",
"structure_string": "Cu28 Se8 Cl24 O32\n1.0\n14.637628 0.000000 0.000000\n0.000000 10.585288 0.000000\n0.000000 4.462792 10.177238\nCu Se Cl O\n28 8 24 32\ndirect\n0.623261 0.483092 0.741973 Cu\n0.123261 0.016908 0.258027 Cu\n0.376739 0.516908 0.258027 Cu\n0.876739 0.983092 0.741973 Cu\n0.712896 0.478921 0.999739 Cu\n0.212896 0.021079 0.000261 Cu\n0.287104 0.521079 0.000261 Cu\n0.787104 0.978921 0.999739 Cu\n0.827618 0.317931 0.865386 Cu\n0.327618 0.182069 0.134614 Cu\n0.172382 0.682069 0.134614 Cu\n0.672382 0.817931 0.865386 Cu\n0.803092 0.628857 0.696571 Cu\n0.303092 0.871143 0.303429 Cu\n0.196908 0.371143 0.303429 Cu\n0.696908 0.128857 0.696571 Cu\n0.562605 0.321014 0.346194 Cu\n0.062605 0.178986 0.653806 Cu\n0.437395 0.678986 0.653806 Cu\n0.937395 0.821014 0.346194 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.562976 0.649118 0.210195 Cu\n0.062976 0.850882 0.789805 Cu\n0.437024 0.350882 0.789805 Cu\n0.937024 0.149118 0.210195 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.624131 0.194921 0.000835 Se\n0.124131 0.305079 0.999165 Se\n0.375869 0.805079 0.999165 Se\n0.875869 0.694921 0.000835 Se\n0.368445 0.233682 0.532105 Se\n0.868445 0.266318 0.467895 Se\n0.631555 0.766318 0.467895 Se\n0.131555 0.733682 0.532105 Se\n0.675680 0.479719 0.214041 Cl\n0.175680 0.020281 0.785959 Cl\n0.324320 0.520281 0.785959 Cl\n0.824320 0.979719 0.214041 Cl\n0.878081 0.349671 0.086506 Cl\n0.378081 0.150329 0.913494 Cl\n0.121919 0.650329 0.913494 Cl\n0.621919 0.849671 0.086506 Cl\n0.629593 0.113599 0.385823 Cl\n0.129593 0.386401 0.614177 Cl\n0.370407 0.886401 0.614177 Cl\n0.870407 0.613599 0.385823 Cl\n0.841805 0.842108 0.567711 Cl\n0.341805 0.657892 0.432289 Cl\n0.158195 0.157892 0.432289 Cl\n0.658195 0.342108 0.567711 Cl\n0.930021 0.498806 0.748773 Cl\n0.430021 0.001194 0.251227 Cl\n0.069979 0.501194 0.251227 Cl\n0.569979 0.998806 0.748773 Cl\n0.571103 0.651171 0.886170 Cl\n0.071103 0.848829 0.113830 Cl\n0.428897 0.348829 0.113830 Cl\n0.928897 0.151171 0.886170 Cl\n0.498314 0.485252 0.331660 O\n0.998314 0.014748 0.668340 O\n0.501686 0.514748 0.668340 O\n0.001686 0.985252 0.331660 O\n0.740525 0.468058 0.827796 O\n0.240525 0.031942 0.172204 O\n0.259475 0.531942 0.172204 O\n0.759475 0.968058 0.827796 O\n0.656563 0.300199 0.073670 O\n0.156563 0.199801 0.926330 O\n0.343437 0.699801 0.926330 O\n0.843437 0.800199 0.073670 O\n0.729687 0.166878 0.931234 O\n0.229687 0.333122 0.068766 O\n0.270313 0.833122 0.068766 O\n0.770313 0.666878 0.931234 O\n0.571430 0.307832 0.854456 O\n0.071430 0.192168 0.145544 O\n0.428570 0.692168 0.145544 O\n0.928570 0.807832 0.854456 O\n0.420246 0.340438 0.594303 O\n0.920246 0.159562 0.405697 O\n0.579754 0.659562 0.405697 O\n0.079754 0.840438 0.594303 O\n0.462386 0.188148 0.458851 O\n0.962386 0.311852 0.541149 O\n0.537614 0.811852 0.541149 O\n0.037614 0.688148 0.458851 O\n0.319611 0.353902 0.386685 O\n0.819611 0.146098 0.613315 O\n0.680389 0.646098 0.613315 O\n0.180389 0.853902 0.386685 O\n",
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},
{
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"structure_string": "Er1 Si2 Au2\n1.0\n-2.128566 2.128566 5.124596\n2.128566 -2.128566 5.124596\n2.128566 2.128566 -5.124596\nEr Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.611430 0.611430 0.000000 Si\n0.388570 0.388570 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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{
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"structure_string": "Cu8 As16 H48 C16 I8 O16\n1.0\n0.000000 -8.284843 0.000000\n-12.974638 4.142421 0.000000\n6.050972 0.000000 -17.411089\nCu As H C I O\n8 16 48 16 8 16\ndirect\n0.221859 0.737036 0.566011 Cu\n0.484823 0.262964 0.933989 Cu\n0.778141 0.262964 0.433989 Cu\n0.515177 0.737036 0.066011 Cu\n0.926012 0.569787 0.572852 Cu\n0.356225 0.430213 0.927148 Cu\n0.073988 0.430213 0.427148 Cu\n0.643775 0.569787 0.072852 Cu\n0.472047 0.684396 0.554151 As\n0.787651 0.315604 0.945849 As\n0.527953 0.315604 0.445849 As\n0.212349 0.684396 0.054151 As\n0.359904 0.478138 0.399667 As\n0.881766 0.521862 0.100333 As\n0.640096 0.521862 0.600333 As\n0.118234 0.478138 0.899667 As\n0.269427 0.918737 0.564850 As\n0.350690 0.081263 0.935150 As\n0.730573 0.081263 0.435150 As\n0.649310 0.918737 0.064850 As\n0.608186 0.129231 0.600832 As\n0.478955 0.870769 0.899168 As\n0.391814 0.870769 0.399168 As\n0.521045 0.129231 0.100832 As\n0.692498 0.849993 0.542378 H\n0.842505 0.150007 0.957622 H\n0.307502 0.150007 0.457622 H\n0.157495 0.849993 0.042378 H\n0.709417 0.843676 0.637671 H\n0.865741 0.156324 0.862329 H\n0.290583 0.156324 0.362329 H\n0.134259 0.843676 0.137671 H\n0.793997 0.758954 0.562051 H\n0.035043 0.241046 0.937949 H\n0.206003 0.241046 0.437949 H\n0.964957 0.758954 0.062051 H\n0.539325 0.521639 0.296606 H\n0.017686 0.478361 0.203394 H\n0.460675 0.478361 0.703394 H\n0.982314 0.521639 0.796606 H\n0.325194 0.438014 0.255695 H\n0.887180 0.561986 0.244305 H\n0.674806 0.561986 0.744305 H\n0.112820 0.438014 0.755695 H\n0.370450 0.580872 0.306882 H\n0.789578 0.419128 0.193118 H\n0.629550 0.419128 0.693118 H\n0.210422 0.580872 0.806882 H\n0.011615 0.981407 0.565847 H\n0.030209 0.018593 0.934153 H\n0.988385 0.018593 0.434153 H\n0.969791 0.981407 0.065847 H\n0.098881 0.008870 0.662273 H\n0.090011 0.991130 0.837727 H\n0.901119 0.991130 0.337727 H\n0.909989 0.008870 0.162273 H\n0.200446 0.095678 0.608425 H\n0.104768 0.904322 0.891575 H\n0.799554 0.904322 0.391575 H\n0.895232 0.095678 0.108425 H\n0.895625 0.217142 0.679826 H\n0.678483 0.782858 0.820174 H\n0.104375 0.782858 0.320174 H\n0.321517 0.217142 0.179826 H\n0.726390 0.204344 0.740589 H\n0.522046 0.795656 0.759411 H\n0.273610 0.795656 0.259411 H\n0.477954 0.204344 0.240589 H\n0.789051 0.086868 0.691239 H\n0.702183 0.913132 0.808761 H\n0.210949 0.913132 0.308761 H\n0.297817 0.086868 0.191239 H\n0.693777 0.797146 0.576430 C\n0.896631 0.202854 0.923570 C\n0.306223 0.202854 0.423570 C\n0.103369 0.797146 0.076430 C\n0.403511 0.507595 0.303329 C\n0.895916 0.492405 0.196671 C\n0.596489 0.492405 0.696671 C\n0.104084 0.507595 0.803329 C\n0.128358 0.011790 0.605015 C\n0.116568 0.988210 0.894985 C\n0.871642 0.988210 0.394985 C\n0.883432 0.011790 0.105015 C\n0.774268 0.162871 0.688300 C\n0.611398 0.837129 0.811700 C\n0.225732 0.837129 0.311700 C\n0.388602 0.162871 0.188300 C\n0.000563 0.611894 0.441583 I\n0.388669 0.388106 0.058417 I\n0.999437 0.388106 0.558417 I\n0.611331 0.611894 0.941583 I\n0.089294 0.732659 0.694809 I\n0.356635 0.267341 0.805191 I\n0.910706 0.267341 0.305191 I\n0.643365 0.732659 0.194809 I\n0.514009 0.607121 0.460382 O\n0.906889 0.392879 0.039618 O\n0.485991 0.392879 0.539618 O\n0.093111 0.607121 0.960382 O\n0.499309 0.393454 0.385769 O\n0.105855 0.606546 0.114231 O\n0.500691 0.606546 0.614231 O\n0.894145 0.393454 0.885769 O\n0.474065 0.005509 0.617787 O\n0.468556 0.994491 0.882213 O\n0.525935 0.994491 0.382213 O\n0.531444 0.005509 0.117787 O\n0.723262 0.057404 0.527149 O\n0.665858 0.942596 0.972851 O\n0.276738 0.942596 0.472851 O\n0.334142 0.057404 0.027149 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Cu",
"As",
"H",
"C",
"I",
"O"
],
"chemical_system": "As-C-Cu-H-I-O",
"density": 2.8559463567135146,
"density_atomic": 0.059842889437198274,
"volume": 1871.5673834154961,
"volume_molar": 10.063251986386616,
"formula_full": "Cu8 As16 H48 C16 I8 O16",
"formula_reduced": "CuAs2H6C2IO2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -566.85800069,
"energy_per_atom": -5.061232149017857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.83400069,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.046736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.042000Z",
"spacegroup": 15
},
{
"id": "mp-29558",
"created_at": "2022-09-04T14:45:54.085799Z",
"structure_string": "Bi6 Cl2 O8\n1.0\n2.899048 9.802815 0.000000\n-2.899048 9.802815 0.000000\n0.000000 1.670889 5.546103\nBi Cl O\n6 2 8\ndirect\n0.941441 0.348018 0.561358 Bi\n0.348018 0.941441 0.061358 Bi\n0.058559 0.651982 0.438642 Bi\n0.651982 0.058559 0.938642 Bi\n0.704775 0.295225 0.250000 Bi\n0.295225 0.704775 0.750000 Bi\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.000000 Cl\n0.500006 0.367414 0.992933 O\n0.632586 0.499994 0.507067 O\n0.499994 0.632586 0.007067 O\n0.367414 0.500006 0.492933 O\n0.868875 0.951302 0.602459 O\n0.131125 0.048698 0.397541 O\n0.048698 0.131125 0.897541 O\n0.951302 0.868875 0.102459 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O",
"density": 7.652897327188869,
"density_atomic": 0.05075698810706372,
"volume": 315.22753017280235,
"volume_molar": 11.864653488298519,
"formula_full": "Bi6 Cl2 O8",
"formula_reduced": "Bi3ClO4",
"formula_anonymous": "AB3C4",
"energy": -93.24580866,
"energy_per_atom": -5.82786304125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"total_magnetization": 0.0008647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.251000Z",
"spacegroup": 15
}
]
}