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{
"id": "mp-1205055",
"created_at": "2022-09-04T14:39:32.298807Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O16\n1.0\n6.436469 0.000000 0.000000\n2.662657 12.818361 0.000000\n2.166390 4.771635 16.417870\nTe C S N Cl O\n2 8 8 16 4 16\ndirect\n0.167736 0.810302 0.260739 Te\n0.832264 0.189698 0.739261 Te\n0.060731 0.980494 0.385503 C\n0.939269 0.019506 0.614497 C\n0.744475 0.584287 0.356921 C\n0.255525 0.415713 0.643079 C\n0.564976 0.693677 0.098129 C\n0.435024 0.306323 0.901871 C\n0.840316 0.062057 0.099047 C\n0.159684 0.937943 0.900953 C\n0.360248 0.957716 0.270694 S\n0.639752 0.042284 0.729306 S\n0.380249 0.522054 0.378626 S\n0.619751 0.477946 0.621374 S\n0.169693 0.709742 0.161943 S\n0.830307 0.290258 0.838057 S\n0.205654 0.106706 0.096320 S\n0.794346 0.893294 0.903680 S\n0.886726 0.981731 0.417433 N\n0.113274 0.018269 0.582567 N\n0.256561 0.978221 0.353922 N\n0.743439 0.021779 0.646078 N\n0.914920 0.594949 0.325177 N\n0.085080 0.405051 0.674823 N\n0.556320 0.577148 0.395681 N\n0.443680 0.422852 0.604319 N\n0.745371 0.704188 0.087080 N\n0.254629 0.295812 0.912920 N\n0.368744 0.681156 0.104905 N\n0.631256 0.318844 0.895095 N\n0.955994 0.134926 0.096854 N\n0.044006 0.865074 0.903146 N\n0.723389 0.002195 0.101992 N\n0.276611 0.997805 0.898008 N\n0.568844 0.767615 0.554127 Cl\n0.431156 0.232385 0.445873 Cl\n0.088477 0.379128 0.159377 Cl\n0.911523 0.620872 0.840623 Cl\n0.758255 0.712501 0.514121 O\n0.241745 0.287499 0.485879 O\n0.571463 0.531248 0.686125 O\n0.428537 0.468752 0.313875 O\n0.611611 0.859031 0.578531 O\n0.388389 0.140969 0.421469 O\n0.379440 0.794455 0.506452 O\n0.620560 0.205545 0.493548 O\n0.866222 0.377150 0.191642 O\n0.133778 0.622850 0.808358 O\n0.121693 0.482450 0.100146 O\n0.878307 0.517550 0.899854 O\n0.292054 0.201023 0.096818 O\n0.707946 0.798977 0.903182 O\n0.242359 0.338194 0.222363 O\n0.757641 0.661806 0.777637 O\n",
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"elements": [
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],
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"formula_full": "Te2 C8 S8 N16 Cl4 O16",
"formula_reduced": "TeC4S4N8(ClO4)2",
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"energy": -329.10938768999995,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.796000Z",
"spacegroup": 2
},
{
"id": "mp-556333",
"created_at": "2022-09-04T14:39:41.372689Z",
"structure_string": "K4 Zn2 Cu6 P6 O24 F2\n1.0\n14.605459 0.000000 0.000000\n0.000000 4.973390 0.000000\n0.000000 0.101892 8.045347\nK Zn Cu P O F\n4 2 6 6 24 2\ndirect\n0.250000 0.451973 0.362266 K\n0.500000 0.500000 0.000000 K\n0.750000 0.548027 0.637734 K\n0.000000 0.500000 0.000000 K\n0.750000 0.026882 0.953587 Zn\n0.250000 0.973118 0.046413 Zn\n0.636266 0.067234 0.356210 Cu\n0.863734 0.067234 0.356210 Cu\n0.136266 0.932766 0.643790 Cu\n0.363734 0.932766 0.643790 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.066675 0.997520 0.295596 P\n0.750000 0.518679 0.177394 P\n0.933325 0.002480 0.704404 P\n0.250000 0.481321 0.822606 P\n0.566675 0.002480 0.704404 P\n0.433325 0.997520 0.295596 P\n0.337928 0.568987 0.727573 O\n0.662072 0.431013 0.272427 O\n0.528362 0.059389 0.218308 O\n0.750000 0.411858 0.996588 O\n0.860031 0.917549 0.830926 O\n0.579251 0.831536 0.539846 O\n0.250000 0.588142 0.003412 O\n0.471638 0.940611 0.781692 O\n0.923257 0.306184 0.658682 O\n0.250000 0.166420 0.830363 O\n0.360031 0.082451 0.169074 O\n0.162072 0.568987 0.727573 O\n0.420749 0.168464 0.460154 O\n0.576743 0.306184 0.658682 O\n0.028362 0.940611 0.781692 O\n0.423257 0.693816 0.341318 O\n0.920749 0.831536 0.539846 O\n0.639969 0.917549 0.830926 O\n0.971638 0.059389 0.218308 O\n0.750000 0.833580 0.169637 O\n0.079251 0.168464 0.460154 O\n0.837928 0.431013 0.272427 O\n0.076743 0.693816 0.341318 O\n0.139969 0.082451 0.169074 O\n0.750000 0.055194 0.487900 F\n0.250000 0.944806 0.512100 F\n",
"nsites": 44,
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"elements": [
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"Cu",
"P",
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"F"
],
"chemical_system": "Cu-F-K-O-P-Zn",
"density": 3.626548615983391,
"density_atomic": 0.07529049797423983,
"volume": 584.4030944655768,
"volume_molar": 7.998540216934729,
"formula_full": "K4 Zn2 Cu6 P6 O24 F2",
"formula_reduced": "K2ZnCu3P3O12F",
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"energy": -283.17834661,
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"updated_at": "2021-11-28T01:34:32.500000Z",
"spacegroup": 11
},
{
"id": "mp-1234260",
"created_at": "2022-09-04T14:39:33.344922Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.606677 -0.145588 -0.180417\n4.398698 -7.585270 -0.004530\n4.463541 -2.506291 -7.156266\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.254734 0.628456 0.244791 Mg\n0.045705 0.652017 0.655571 Mn\n0.458994 0.860065 0.838925 Mn\n0.936621 0.351164 0.351732 Mn\n0.566333 0.137165 0.151206 V\n0.996238 0.007032 0.992676 Cr\n0.504591 0.495537 0.504670 Cr\n0.254952 0.239981 0.549025 P\n0.249577 0.954516 0.248884 P\n0.239861 0.540386 0.960099 P\n0.724650 0.448883 0.069188 P\n0.756099 0.060347 0.747571 P\n0.777344 0.741503 0.426077 P\n0.063545 0.104853 0.322229 O\n0.051148 0.495737 0.096330 O\n0.081284 0.321450 0.495049 O\n0.211723 0.102653 0.756309 O\n0.440956 0.142305 0.411042 O\n0.298462 0.407989 0.529848 O\n0.212857 0.925486 0.106666 O\n0.289433 0.744956 0.392340 O\n0.525592 0.592244 0.055008 O\n0.295002 0.555643 0.754348 O\n0.767014 0.245910 0.078386 O\n0.569422 0.029061 0.818305 O\n0.431677 0.996362 0.174925 O\n0.199229 0.735784 0.970242 O\n0.702110 0.425683 0.267686 O\n0.402491 0.392793 0.034580 O\n0.727848 0.262747 0.590527 O\n0.778950 0.086653 0.900333 O\n0.732689 0.591381 0.419082 O\n0.619185 0.796517 0.597612 O\n0.787709 0.901967 0.230002 O\n0.980498 0.675346 0.427683 O\n0.888731 0.510505 0.902208 O\n0.942365 0.910354 0.678844 O\n",
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"elements": [
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"V",
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],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.3105590417165884,
"density_atomic": 0.08071686999888757,
"volume": 458.39240298230015,
"volume_molar": 7.46082047047042,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.60612912,
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"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 1
},
{
"id": "mp-1200489",
"created_at": "2022-09-04T14:39:39.823950Z",
"structure_string": "Ti4 H4 C2 Se8 Cl32 O10\n1.0\n8.899287 0.000000 0.000000\n0.000000 13.232400 0.000000\n0.000000 11.569406 14.004651\nTi H C Se Cl O\n4 4 2 8 32 10\ndirect\n0.997564 0.389021 0.725004 Ti\n0.002436 0.610979 0.274996 Ti\n0.997564 0.610979 0.774996 Ti\n0.002436 0.389021 0.225004 Ti\n0.852307 0.918191 0.768144 H\n0.147693 0.081809 0.231856 H\n0.852307 0.081809 0.731856 H\n0.147693 0.918191 0.268144 H\n0.783731 0.000000 0.750000 C\n0.216269 0.000000 0.250000 C\n0.266525 0.249410 0.889499 Se\n0.733475 0.750590 0.110501 Se\n0.266525 0.750590 0.610501 Se\n0.733475 0.249410 0.389499 Se\n0.167691 0.331417 0.588271 Se\n0.832309 0.668583 0.411729 Se\n0.167691 0.668583 0.911729 Se\n0.832309 0.331417 0.088271 Se\n0.111711 0.564630 0.570469 Cl\n0.888289 0.435370 0.429531 Cl\n0.111711 0.435370 0.929531 Cl\n0.888289 0.564630 0.070469 Cl\n0.770906 0.411712 0.659934 Cl\n0.229094 0.588288 0.340066 Cl\n0.770906 0.588288 0.840066 Cl\n0.229094 0.411712 0.159934 Cl\n0.947596 0.194301 0.875163 Cl\n0.052404 0.805699 0.124837 Cl\n0.947596 0.805699 0.624837 Cl\n0.052404 0.194301 0.375163 Cl\n0.488307 0.323972 0.887685 Cl\n0.511693 0.676028 0.112315 Cl\n0.488307 0.676028 0.612315 Cl\n0.511693 0.323972 0.387685 Cl\n0.350177 0.081366 0.902246 Cl\n0.649823 0.918634 0.097754 Cl\n0.350177 0.918634 0.597754 Cl\n0.649823 0.081366 0.402246 Cl\n0.406926 0.327974 0.621777 Cl\n0.593074 0.672026 0.378223 Cl\n0.406926 0.672026 0.878223 Cl\n0.593074 0.327974 0.121777 Cl\n0.170679 0.151391 0.603853 Cl\n0.829321 0.848609 0.396147 Cl\n0.170679 0.848609 0.896147 Cl\n0.829321 0.151391 0.103853 Cl\n0.671527 0.056304 0.649401 Cl\n0.328473 0.943696 0.350599 Cl\n0.671527 0.943696 0.850599 Cl\n0.328473 0.056304 0.149401 Cl\n0.966453 0.500000 0.750000 O\n0.033547 0.500000 0.250000 O\n0.222553 0.362051 0.773531 O\n0.777447 0.637949 0.226469 O\n0.222553 0.637949 0.726469 O\n0.777447 0.362051 0.273531 O\n0.074887 0.271003 0.689091 O\n0.925113 0.728997 0.310909 O\n0.074887 0.728997 0.810909 O\n0.925113 0.271003 0.189091 O\n",
"nsites": 60,
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"elements": [
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"volume": 1649.1726509447647,
"volume_molar": 16.552583069219533,
"formula_full": "Ti4 H4 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2H2CSe4Cl16O5",
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"energy": -279.00748672,
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"total_magnetization": 9.6e-06,
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"updated_at": "2021-11-28T01:34:37.586000Z",
"spacegroup": 13
},
{
"id": "mp-1204242",
"created_at": "2022-09-04T14:39:39.951891Z",
"structure_string": "Np4 P8 H36 C8 N4 O44\n1.0\n9.684018 0.000000 0.000000\n0.000000 10.612370 0.000000\n0.000000 0.000000 11.291621\nNp P H C N O\n4 8 36 8 4 44\ndirect\n0.966291 0.429099 0.006421 Np\n0.033709 0.570901 0.506421 Np\n0.966291 0.070901 0.506421 Np\n0.033709 0.929099 0.006421 Np\n0.885093 0.347347 0.706810 P\n0.114907 0.652653 0.206810 P\n0.885093 0.152653 0.206810 P\n0.114907 0.847347 0.706810 P\n0.245727 0.214115 0.937570 P\n0.754273 0.785885 0.437570 P\n0.245727 0.285885 0.437570 P\n0.754273 0.714115 0.937570 P\n0.440818 0.285718 0.025602 H\n0.559182 0.714282 0.525602 H\n0.440818 0.214282 0.525602 H\n0.559182 0.785718 0.025602 H\n0.396357 0.553368 0.805668 H\n0.603643 0.446632 0.305668 H\n0.396357 0.946632 0.305668 H\n0.603643 0.053368 0.805668 H\n0.470507 0.590697 0.922825 H\n0.529493 0.409303 0.422825 H\n0.470507 0.909303 0.422825 H\n0.529493 0.090697 0.922825 H\n0.673295 0.399567 0.609404 H\n0.326705 0.600433 0.109404 H\n0.673295 0.100433 0.109404 H\n0.326705 0.899567 0.609404 H\n0.681383 0.459267 0.758509 H\n0.318617 0.540733 0.258509 H\n0.681383 0.040733 0.258509 H\n0.318617 0.959267 0.758509 H\n0.647439 0.297357 0.735502 H\n0.352561 0.702643 0.235502 H\n0.647439 0.202643 0.235502 H\n0.352561 0.797357 0.735502 H\n0.171140 0.266176 0.740807 H\n0.828860 0.733824 0.240807 H\n0.171140 0.233824 0.240807 H\n0.828860 0.766176 0.740807 H\n0.329406 0.180250 0.742898 H\n0.670594 0.819750 0.242898 H\n0.329406 0.319750 0.242898 H\n0.670594 0.680250 0.742898 H\n0.328487 0.343856 0.782090 H\n0.671513 0.656144 0.282090 H\n0.328487 0.156144 0.282090 H\n0.671513 0.843856 0.782090 H\n0.704250 0.378815 0.700849 C\n0.295750 0.621185 0.200849 C\n0.704250 0.121185 0.200849 C\n0.295750 0.878815 0.700849 C\n0.270241 0.255413 0.786145 C\n0.729759 0.744587 0.286145 C\n0.270241 0.244587 0.286145 C\n0.729759 0.755413 0.786145 C\n0.655989 0.399891 0.081534 N\n0.344011 0.600109 0.581534 N\n0.655989 0.100109 0.581534 N\n0.344011 0.899891 0.081534 N\n0.964916 0.465826 0.659745 O\n0.035084 0.534174 0.159745 O\n0.964916 0.034174 0.159745 O\n0.035084 0.965826 0.659745 O\n0.924165 0.230267 0.633392 O\n0.075835 0.769733 0.133392 O\n0.924165 0.269733 0.133392 O\n0.075835 0.730267 0.633392 O\n0.926683 0.328486 0.838805 O\n0.073317 0.671514 0.338805 O\n0.926683 0.171514 0.338805 O\n0.073317 0.828486 0.838805 O\n0.394541 0.206393 0.996000 O\n0.605459 0.793607 0.496000 O\n0.394541 0.293607 0.496000 O\n0.605459 0.706393 0.996000 O\n0.184532 0.080926 0.945013 O\n0.815468 0.919074 0.445013 O\n0.184532 0.419074 0.445013 O\n0.815468 0.580926 0.945013 O\n0.158300 0.312071 0.004866 O\n0.841700 0.687929 0.504866 O\n0.158300 0.187929 0.504866 O\n0.841700 0.812071 0.004866 O\n0.530888 0.388601 0.110838 O\n0.469112 0.611399 0.610838 O\n0.530888 0.111399 0.610838 O\n0.469112 0.888601 0.110838 O\n0.703465 0.346679 0.989560 O\n0.296535 0.653321 0.489560 O\n0.703465 0.153321 0.489560 O\n0.296535 0.846679 0.989560 O\n0.738234 0.463430 0.145752 O\n0.261766 0.536570 0.645752 O\n0.738234 0.036570 0.645752 O\n0.261766 0.963430 0.145752 O\n0.077948 0.533144 0.923698 O\n0.922052 0.466856 0.423698 O\n0.077948 0.966856 0.423698 O\n0.922052 0.033144 0.923698 O\n0.411408 0.526095 0.887045 O\n0.588592 0.473905 0.387045 O\n0.411408 0.973905 0.387045 O\n0.588592 0.026095 0.887045 O\n",
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},
{
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{
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{
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{
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"structure_string": "Co4 H64 Ru4 N40 Cl4 O40\n1.0\n17.965474 0.000000 0.000000\n0.000000 6.193677 0.000000\n0.000000 1.201827 14.669861\nCo H Ru N Cl O\n4 64 4 40 4 40\ndirect\n0.502384 0.354784 0.231297 Co\n0.002384 0.645216 0.268703 Co\n0.497616 0.645216 0.768703 Co\n0.997616 0.354784 0.731297 Co\n0.708728 0.579962 0.616915 H\n0.208728 0.420038 0.883085 H\n0.291272 0.420038 0.383085 H\n0.791272 0.579962 0.116915 H\n0.552645 0.122828 0.104869 H\n0.052645 0.877172 0.395131 H\n0.447355 0.877172 0.895131 H\n0.947355 0.122828 0.604869 H\n0.564213 0.382578 0.075035 H\n0.064213 0.617422 0.424965 H\n0.435787 0.617422 0.924965 H\n0.935787 0.382578 0.575035 H\n0.480884 0.270395 0.067998 H\n0.980884 0.729605 0.432002 H\n0.519116 0.729605 0.932002 H\n0.019116 0.270395 0.567998 H\n0.370007 0.232344 0.275974 H\n0.870007 0.767656 0.224026 H\n0.629993 0.767656 0.724026 H\n0.129993 0.232344 0.775974 H\n0.375040 0.345695 0.170232 H\n0.875040 0.654305 0.329768 H\n0.624960 0.654305 0.829768 H\n0.124960 0.345695 0.670232 H\n0.400092 0.089744 0.192432 H\n0.900092 0.910256 0.307568 H\n0.599908 0.910256 0.807568 H\n0.099908 0.089744 0.692432 H\n0.642171 0.361994 0.228246 H\n0.142171 0.638006 0.271754 H\n0.357829 0.638006 0.771754 H\n0.857829 0.361994 0.728246 H\n0.607576 0.601585 0.195749 H\n0.107576 0.398415 0.304251 H\n0.392424 0.398415 0.804251 H\n0.892424 0.601585 0.695749 H\n0.614930 0.526552 0.305607 H\n0.114930 0.473448 0.194393 H\n0.385070 0.473448 0.694393 H\n0.885070 0.526552 0.805607 H\n0.510914 0.946968 0.255912 H\n0.010914 0.053032 0.244088 H\n0.489086 0.053032 0.744088 H\n0.989086 0.946968 0.755912 H\n0.524478 0.051954 0.353173 H\n0.024478 0.948046 0.146827 H\n0.475522 0.948046 0.646827 H\n0.975522 0.051954 0.853173 H\n0.592897 0.048970 0.276746 H\n0.092897 0.951030 0.223254 H\n0.407103 0.951030 0.723254 H\n0.907103 0.048970 0.776746 H\n0.424998 0.370417 0.374473 H\n0.924998 0.629583 0.125527 H\n0.575002 0.629583 0.625527 H\n0.075002 0.370417 0.874473 H\n0.514041 0.397300 0.402223 H\n0.014041 0.602700 0.097777 H\n0.485959 0.602700 0.597777 H\n0.985959 0.397300 0.902223 H\n0.466934 0.604979 0.352710 H\n0.966934 0.395021 0.147290 H\n0.533066 0.395021 0.647290 H\n0.033066 0.604979 0.852710 H\n0.726928 0.938426 0.528528 Ru\n0.226928 0.061574 0.971472 Ru\n0.273072 0.061574 0.471472 Ru\n0.773072 0.938426 0.028528 Ru\n0.763883 0.140175 0.448810 N\n0.263883 0.859825 0.051190 N\n0.236117 0.859825 0.551190 N\n0.736117 0.140175 0.948810 N\n0.682385 0.766848 0.421586 N\n0.182385 0.233152 0.078414 N\n0.317615 0.233152 0.578414 N\n0.817615 0.766848 0.921586 N\n0.624511 0.106273 0.533804 N\n0.124511 0.893727 0.966196 N\n0.375489 0.893727 0.466196 N\n0.875489 0.106273 0.033804 N\n0.769980 0.078722 0.646674 N\n0.269980 0.921278 0.853326 N\n0.230020 0.921278 0.353326 N\n0.730020 0.078722 0.146674 N\n0.826388 0.752173 0.523359 N\n0.326388 0.247827 0.976641 N\n0.173612 0.247827 0.476641 N\n0.673612 0.752173 0.023359 N\n0.528250 0.271975 0.107174 N\n0.028250 0.728025 0.392826 N\n0.471750 0.728025 0.892826 N\n0.971750 0.271975 0.607174 N\n0.401313 0.240030 0.216608 N\n0.901313 0.759970 0.283392 N\n0.598687 0.759970 0.783392 N\n0.098687 0.240030 0.716608 N\n0.602344 0.472221 0.243103 N\n0.102344 0.527779 0.256897 N\n0.397656 0.527779 0.756897 N\n0.897656 0.472221 0.743103 N\n0.536762 0.072526 0.285234 N\n0.036762 0.927474 0.214766 N\n0.463238 0.927474 0.714766 N\n0.963238 0.072526 0.785234 N\n0.474884 0.440879 0.353197 N\n0.974884 0.559121 0.146803 N\n0.525116 0.559121 0.646803 N\n0.025116 0.440879 0.853197 N\n0.464698 0.685865 0.163745 Cl\n0.964698 0.314135 0.336255 Cl\n0.535302 0.314135 0.836255 Cl\n0.035302 0.685865 0.663745 Cl\n0.724754 0.711643 0.360697 O\n0.224754 0.288357 0.139303 O\n0.275246 0.288357 0.639303 O\n0.775246 0.711643 0.860697 O\n0.614395 0.723574 0.420243 O\n0.114395 0.276426 0.079757 O\n0.385605 0.276426 0.579757 O\n0.885605 0.723574 0.920243 O\n0.605199 0.228160 0.465824 O\n0.105199 0.771840 0.034176 O\n0.394801 0.771840 0.534176 O\n0.894801 0.228160 0.965824 O\n0.583429 0.080458 0.602087 O\n0.083429 0.919542 0.897913 O\n0.416571 0.919542 0.397913 O\n0.916571 0.080458 0.102087 O\n0.737477 0.228057 0.681534 O\n0.237477 0.771943 0.818466 O\n0.262523 0.771943 0.318466 O\n0.762523 0.228057 0.181534 O\n0.830201 0.004767 0.679986 O\n0.330201 0.995233 0.820014 O\n0.169799 0.995233 0.320014 O\n0.669799 0.004767 0.179986 O\n0.827360 0.556333 0.552283 O\n0.327360 0.443667 0.947717 O\n0.172640 0.443667 0.447717 O\n0.672640 0.556333 0.052283 O\n0.884083 0.839937 0.489725 O\n0.384083 0.160063 0.010275 O\n0.115917 0.160063 0.510275 O\n0.615917 0.839937 0.989725 O\n0.787174 0.266174 0.392721 O\n0.287174 0.733826 0.107279 O\n0.212826 0.733826 0.607279 O\n0.712826 0.266174 0.892721 O\n0.681073 0.716409 0.615810 O\n0.181073 0.283591 0.884190 O\n0.318927 0.283591 0.384190 O\n0.818927 0.716409 0.115810 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
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"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O-Ru",
"density": 2.081919542038611,
"density_atomic": 0.0955677510881903,
"volume": 1632.3498065371716,
"volume_molar": 6.301436092644625,
"formula_full": "Co4 H64 Ru4 N40 Cl4 O40",
"formula_reduced": "CoH16RuN10ClO10",
"formula_anonymous": "ABCD10E10F16",
"energy": -928.82883466,
"energy_per_atom": -5.9540309914102565,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -877.90083466,
"band_gap": 2.0519,
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"total_magnetization": 16.3200549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.109000Z",
"spacegroup": 14
},
{
"id": "mp-752778",
"created_at": "2022-09-04T14:39:43.390029Z",
"structure_string": "Cs4 Li4 Mn4 P12 H4 O40\n1.0\n4.578663 1.814732 6.032962\n-9.393303 15.244423 6.211499\n-1.633832 -4.646690 6.033708\nCs Li Mn P H O\n4 4 4 12 4 40\ndirect\n0.361303 0.375029 0.763655 Cs\n0.611495 0.624867 0.263376 Cs\n0.861000 0.875007 0.763942 Cs\n0.111405 0.125174 0.263577 Cs\n0.258156 0.249894 0.491884 Li\n0.507798 0.500041 0.991991 Li\n0.758165 0.749562 0.491644 Li\n0.007927 0.000371 0.992080 Li\n0.912407 0.250019 0.838101 Mn\n0.161953 0.499984 0.337920 Mn\n0.411785 0.749741 0.837665 Mn\n0.662107 0.000174 0.337994 Mn\n0.936088 0.375011 0.188967 P\n0.186112 0.624940 0.689043 P\n0.436185 0.874988 0.188890 P\n0.686005 0.125052 0.688938 P\n0.564771 0.364216 0.158344 P\n0.814683 0.614201 0.658632 P\n0.065045 0.864319 0.158006 P\n0.314348 0.114191 0.658950 P\n0.955701 0.385762 0.571174 P\n0.204990 0.635781 0.071698 P\n0.456143 0.885688 0.570835 P\n0.705459 0.135806 0.071202 P\n0.515645 0.250559 0.234610 H\n0.765818 0.500068 0.734340 H\n0.015342 0.751631 0.235336 H\n0.266149 0.999077 0.733604 H\n0.903040 0.571364 0.463227 O\n0.153320 0.821372 0.962886 O\n0.403005 0.071362 0.463385 O\n0.653269 0.321330 0.963061 O\n0.858300 0.178561 0.025372 O\n0.108411 0.428565 0.525348 O\n0.358084 0.678516 0.025529 O\n0.608648 0.928532 0.525114 O\n0.765055 0.434925 0.703216 O\n0.014666 0.684737 0.203353 O\n0.265304 0.934984 0.703162 O\n0.514944 0.184861 0.203178 O\n0.481762 0.314974 0.299989 O\n0.731758 0.565038 0.800232 O\n0.981918 0.814947 0.299739 O\n0.231498 0.065137 0.800478 O\n0.716082 0.399477 0.225965 O\n0.966154 0.649519 0.725930 O\n0.215998 0.899448 0.226122 O\n0.466179 0.149567 0.725877 O\n0.923526 0.350506 0.384359 O\n0.173699 0.600393 0.884172 O\n0.423365 0.850520 0.384487 O\n0.673615 0.100462 0.884242 O\n0.268145 0.566574 0.135991 O\n0.518041 0.816678 0.636148 O\n0.768113 0.066642 0.135951 O\n0.018138 0.316665 0.636010 O\n0.180672 0.183322 0.665131 O\n0.430579 0.433220 0.165200 O\n0.680588 0.683288 0.665380 O\n0.930558 0.933245 0.165267 O\n0.022871 0.440741 0.167441 O\n0.272970 0.690705 0.667484 O\n0.522898 0.940724 0.167518 O\n0.773132 0.190707 0.667426 O\n0.023276 0.309310 0.036349 O\n0.273231 0.559317 0.536179 O\n0.523130 0.809288 0.036356 O\n0.773170 0.059317 0.536267 O\n",
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],
"chemical_system": "Cs-H-Li-Mn-O-P",
"density": 2.8348897597300033,
"density_atomic": 0.06468036390182198,
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"volume_molar": 9.310616695263153,
"formula_full": "Cs4 Li4 Mn4 P12 H4 O40",
"formula_reduced": "CsLiMnP3HO10",
"formula_anonymous": "ABCDE3F10",
"energy": -493.96923803,
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"updated_at": "2021-11-28T01:34:35.532000Z",
"spacegroup": 5
},
{
"id": "mp-1227863",
"created_at": "2022-09-04T14:39:43.857265Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.185122 0.000000 0.000000\n0.050386 9.574334 0.000000\n0.025200 4.779596 8.297099\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000681 0.998805 0.002819 Ba\n0.496052 0.335043 0.334901 Sm\n0.503333 0.664070 0.668011 Sm\n0.501473 0.249297 0.750554 Sm\n0.495139 0.750019 0.001198 Sm\n0.501333 0.000154 0.248943 Sm\n0.255371 0.007758 0.606791 Al\n0.254657 0.606504 0.387538 Al\n0.744073 0.392609 0.993653 Al\n0.992662 0.285226 0.530932 Si\n0.997123 0.531376 0.183707 Si\n0.987536 0.180992 0.284815 Si\n0.007466 0.818783 0.466253 Si\n0.002255 0.469045 0.714935 Si\n0.011871 0.714969 0.818450 Si\n0.249512 0.391489 0.008370 Si\n0.749819 0.607909 0.399610 Si\n0.749180 0.991212 0.609367 Si\n0.513811 0.002154 0.509773 N\n0.513814 0.509482 0.487184 N\n0.485496 0.491019 0.995381 N\n0.249796 0.213249 0.577042 N\n0.250935 0.577142 0.212960 N\n0.243552 0.221726 0.199876 N\n0.754380 0.777047 0.420832 N\n0.747810 0.422220 0.789600 N\n0.755347 0.799443 0.779413 N\n0.990903 0.479795 0.520209 N\n0.003219 0.519595 0.000214 N\n0.990951 0.999629 0.481132 N\n0.791903 0.150599 0.646401 N\n0.792230 0.645389 0.202449 N\n0.790929 0.185363 0.160268 N\n0.209444 0.814887 0.348423 N\n0.207724 0.355404 0.847256 N\n0.209217 0.839316 0.813739 N\n0.921620 0.333255 0.332372 N\n0.076636 0.667465 0.665681 N\n0.500748 0.000561 0.998947 O\n",
"nsites": 39,
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"elements": [
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"Al",
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"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Sm",
"density": 5.13353430919304,
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"volume": 491.3411253799941,
"volume_molar": 7.586988251833675,
"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
"formula_reduced": "BaSm5Al3Si9N20O",
"formula_anonymous": "ABC3D5E9F20",
"energy": -318.75506538,
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"updated_at": "2021-11-28T01:34:28.516000Z",
"spacegroup": 1
}
]
}