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{
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"results": [
{
"id": "mp-772090",
"created_at": "2022-09-04T14:40:02.205547Z",
"structure_string": "Li8 Ti18 O40\n1.0\n-6.844117 6.844117 4.182666\n6.844117 -6.844117 4.182666\n6.844117 6.844117 -4.182666\nLi Ti O\n8 18 40\ndirect\n0.891850 0.074621 0.590645 Li\n0.324621 0.233976 0.682771 Li\n0.551205 0.641850 0.317229 Li\n0.766024 0.448795 0.090645 Li\n0.483976 0.301205 0.409355 Li\n0.698795 0.108150 0.182771 Li\n0.925379 0.516024 0.817229 Li\n0.358150 0.675379 0.909355 Li\n0.044780 0.079341 0.841381 Ti\n0.796600 0.955220 0.034560 Ti\n0.329341 0.987960 0.534560 Ti\n0.500000 0.500000 0.000000 Ti\n0.237960 0.203400 0.158619 Ti\n0.526743 0.085541 0.831935 Ti\n0.996394 0.055191 0.331935 Ti\n0.305191 0.473257 0.558798 Ti\n0.335541 0.003606 0.058798 Ti\n0.914459 0.746394 0.441202 Ti\n0.944809 0.276743 0.941202 Ti\n0.723257 0.664459 0.668065 Ti\n0.253606 0.694809 0.168065 Ti\n0.012040 0.546600 0.341381 Ti\n0.750000 0.250000 0.500000 Ti\n0.453400 0.794780 0.465440 Ti\n0.920659 0.762040 0.965440 Ti\n0.205220 0.670659 0.658619 Ti\n0.821234 0.826628 0.356123 O\n0.938165 0.163318 0.786974 O\n0.943449 0.918973 0.664328 O\n0.168973 0.004645 0.475524 O\n0.288859 0.294848 0.850082 O\n0.056122 0.193648 0.034454 O\n0.413318 0.126344 0.725153 O\n0.848809 0.061835 0.225153 O\n0.159194 0.021667 0.965546 O\n0.705152 0.555234 0.994010 O\n0.688776 0.038859 0.494010 O\n0.443648 0.909194 0.637527 O\n0.978333 0.943878 0.137527 O\n0.444766 0.438776 0.149918 O\n0.529121 0.693449 0.524476 O\n0.254645 0.279121 0.335672 O\n0.076628 0.220505 0.505395 O\n0.534890 0.178766 0.005395 O\n0.779495 0.284890 0.856123 O\n0.376344 0.151191 0.213026 O\n0.873656 0.598809 0.286974 O\n0.470505 0.465110 0.643877 O\n0.715110 0.571234 0.494605 O\n0.173372 0.529495 0.994605 O\n0.995355 0.470879 0.164328 O\n0.720879 0.056551 0.975524 O\n0.805234 0.311224 0.350082 O\n0.806352 0.840806 0.862473 O\n0.271667 0.806122 0.362473 O\n0.561224 0.711141 0.005990 O\n0.544848 0.194766 0.505990 O\n0.090806 0.728333 0.534454 O\n0.836682 0.623656 0.774847 O\n0.401191 0.688165 0.274847 O\n0.193878 0.556352 0.465546 O\n0.961141 0.455152 0.649918 O\n0.081027 0.745355 0.024476 O\n0.306551 0.831027 0.835672 O\n0.311835 0.586682 0.713026 O\n0.428766 0.923372 0.143877 O\n",
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"O"
],
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"volume": 783.6967175836033,
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"formula_full": "Li8 Ti18 O40",
"formula_reduced": "Li4Ti9O20",
"formula_anonymous": "A4B9C20",
"energy": -572.44710796,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.479000Z",
"spacegroup": 88
},
{
"id": "mp-720217",
"created_at": "2022-09-04T14:42:49.593312Z",
"structure_string": "K3 Ca2 Mg10 Si16 H4 O48\n1.0\n8.205909 0.000000 0.000000\n-3.934854 7.435296 0.000000\n-2.002085 -1.267182 14.966701\nK Ca Mg Si H O\n3 2 10 16 4 48\ndirect\n0.541730 0.762956 0.391480 K\n0.000000 0.500000 0.000000 K\n0.458270 0.237044 0.608520 K\n0.747822 0.978585 0.810388 Ca\n0.252178 0.021415 0.189612 Ca\n0.706501 0.791686 0.628729 Mg\n0.235431 0.512596 0.512799 Mg\n0.138008 0.967832 0.719339 Mg\n0.861992 0.032168 0.280661 Mg\n0.764569 0.487404 0.487201 Mg\n0.293499 0.208314 0.371271 Mg\n0.739694 0.862694 0.026347 Mg\n0.655375 0.191091 0.356512 Mg\n0.344625 0.808909 0.643488 Mg\n0.260306 0.137306 0.973653 Mg\n0.836842 0.524829 0.710285 Si\n0.363510 0.736466 0.896636 Si\n0.826844 0.117491 0.500584 Si\n0.008105 0.210756 0.116842 Si\n0.991895 0.789244 0.883158 Si\n0.173156 0.882509 0.499416 Si\n0.636490 0.263534 0.103364 Si\n0.163158 0.475171 0.289715 Si\n0.442660 0.772931 0.182602 Si\n0.999106 0.248141 0.683505 Si\n0.413673 0.513671 0.052953 Si\n0.408848 0.558943 0.748086 Si\n0.591152 0.441057 0.251914 Si\n0.586327 0.486329 0.947047 Si\n0.000894 0.751859 0.316495 Si\n0.557340 0.227069 0.817398 Si\n0.626342 0.695710 0.749055 H\n0.373658 0.304290 0.250945 H\n0.308536 0.851773 0.069817 H\n0.691464 0.148227 0.930183 H\n0.768583 0.653533 0.266372 O\n0.046197 0.276173 0.224837 O\n0.735289 0.155061 0.686815 O\n0.022871 0.561096 0.288278 O\n0.400391 0.596446 0.634164 O\n0.399003 0.052546 0.759416 O\n0.181591 0.334425 0.062565 O\n0.683238 0.205613 0.495689 O\n0.425447 0.101915 0.067436 O\n0.984842 0.465658 0.456071 O\n0.762636 0.912134 0.523267 O\n0.298378 0.582098 0.967607 O\n0.701622 0.417902 0.032393 O\n0.237364 0.087866 0.476733 O\n0.015158 0.534342 0.543929 O\n0.574553 0.898085 0.932564 O\n0.316762 0.794387 0.504311 O\n0.818409 0.665575 0.937435 O\n0.600997 0.947454 0.240584 O\n0.977129 0.438904 0.711722 O\n0.264711 0.844939 0.313185 O\n0.955692 0.042654 0.713786 O\n0.953803 0.723827 0.775163 O\n0.599609 0.403554 0.365836 O\n0.614155 0.958848 0.670008 O\n0.231417 0.346467 0.733628 O\n0.260327 0.779360 0.120655 O\n0.658824 0.407543 0.764977 O\n0.017613 0.990636 0.899939 O\n0.670473 0.297068 0.215631 O\n0.979034 0.752865 0.425446 O\n0.200283 0.806839 0.915840 O\n0.748835 0.568583 0.616876 O\n0.460288 0.267196 0.898016 O\n0.505754 0.441409 0.140136 O\n0.859257 0.128557 0.393617 O\n0.140743 0.871443 0.606383 O\n0.494246 0.558591 0.859864 O\n0.539712 0.732804 0.101984 O\n0.251165 0.431417 0.383124 O\n0.799717 0.193161 0.084160 O\n0.020966 0.247135 0.574554 O\n0.329527 0.702932 0.784369 O\n0.341176 0.592457 0.235023 O\n0.739673 0.220640 0.879345 O\n0.385845 0.041152 0.329992 O\n0.982387 0.009364 0.100061 O\n0.044308 0.957346 0.286214 O\n",
"nsites": 83,
"nelements": 6,
"elements": [
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"Ca",
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Mg-O-Si",
"density": 3.0220078629029175,
"density_atomic": 0.09089229111593106,
"volume": 913.168751507599,
"volume_molar": 6.625579227966534,
"formula_full": "K3 Ca2 Mg10 Si16 H4 O48",
"formula_reduced": "K3Ca2Mg10Si16(HO12)4",
"formula_anonymous": "A2B3C4D10E16F48",
"energy": -577.97961177,
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"updated_at": "2021-11-28T01:35:51.778000Z",
"spacegroup": 2
},
{
"id": "mp-1199920",
"created_at": "2022-09-04T14:44:57.722711Z",
"structure_string": "B40 H64 C4 Se4\n1.0\n8.494866 0.000000 0.000000\n0.000000 11.242980 0.000000\n-3.402479 0.000000 14.802384\nB H C Se\n40 64 4 4\ndirect\n0.287274 0.329813 0.757951 B\n0.712726 0.829813 0.742049 B\n0.712726 0.670187 0.242049 B\n0.287274 0.170187 0.257951 B\n0.123689 0.393869 0.680979 B\n0.876311 0.893869 0.819021 B\n0.876311 0.606131 0.319021 B\n0.123689 0.106131 0.180979 B\n0.288705 0.333380 0.641660 B\n0.711295 0.833380 0.858340 B\n0.711295 0.666620 0.358340 B\n0.288705 0.166620 0.141660 B\n0.387878 0.284498 0.211967 B\n0.612122 0.784498 0.288033 B\n0.612122 0.715502 0.788033 B\n0.387878 0.215502 0.711967 B\n0.091606 0.298737 0.769575 B\n0.908394 0.798737 0.730425 B\n0.908394 0.701263 0.230425 B\n0.091606 0.201263 0.269575 B\n0.947775 0.308163 0.661281 B\n0.052225 0.808163 0.838719 B\n0.052225 0.691837 0.338719 B\n0.947775 0.191837 0.161281 B\n0.091120 0.311970 0.575427 B\n0.908880 0.811970 0.924573 B\n0.908880 0.688030 0.424573 B\n0.091120 0.188030 0.075427 B\n0.268331 0.188194 0.601608 B\n0.731669 0.688194 0.898392 B\n0.731669 0.811806 0.398392 B\n0.268331 0.311806 0.101608 B\n0.273853 0.411875 0.193886 B\n0.726147 0.911875 0.306114 B\n0.726147 0.588125 0.806114 B\n0.273853 0.088125 0.693886 B\n0.258262 0.317871 0.287775 B\n0.741738 0.817871 0.212225 B\n0.741738 0.682129 0.712225 B\n0.258262 0.182129 0.787775 B\n0.682892 0.282295 0.916845 H\n0.317108 0.782295 0.583155 H\n0.317108 0.717705 0.083155 H\n0.682892 0.217705 0.416845 H\n0.766894 0.141347 0.960563 H\n0.233106 0.641347 0.539437 H\n0.233106 0.858653 0.039437 H\n0.766894 0.358653 0.460563 H\n0.627949 0.218793 0.014714 H\n0.372051 0.718793 0.485286 H\n0.372051 0.781207 0.985286 H\n0.627949 0.281207 0.514714 H\n0.362561 0.392011 0.816208 H\n0.637439 0.892011 0.683792 H\n0.637439 0.607989 0.183792 H\n0.362561 0.107989 0.316208 H\n0.892785 0.500633 0.318376 H\n0.107215 0.000633 0.181624 H\n0.107215 0.499367 0.681624 H\n0.892785 0.999367 0.818376 H\n0.365116 0.398880 0.605248 H\n0.634884 0.898880 0.894752 H\n0.634884 0.601120 0.394752 H\n0.365116 0.101120 0.105248 H\n0.531709 0.290415 0.231579 H\n0.468291 0.790415 0.268421 H\n0.468291 0.709585 0.768421 H\n0.531709 0.209585 0.731579 H\n0.047066 0.337252 0.833086 H\n0.952934 0.837252 0.666914 H\n0.952934 0.662748 0.166914 H\n0.047066 0.162748 0.333086 H\n0.823459 0.358923 0.659059 H\n0.176541 0.858923 0.840941 H\n0.176541 0.641077 0.340941 H\n0.823459 0.141077 0.159059 H\n0.063521 0.369150 0.507421 H\n0.936479 0.869150 0.992579 H\n0.936479 0.630850 0.492579 H\n0.063521 0.130850 0.007421 H\n0.314332 0.347244 0.037759 H\n0.685668 0.847244 0.462241 H\n0.685668 0.652756 0.962241 H\n0.314332 0.152756 0.537759 H\n0.682945 0.487046 0.803573 H\n0.317055 0.987046 0.696427 H\n0.317055 0.512954 0.196427 H\n0.682945 0.012954 0.303573 H\n0.306790 0.356538 0.362014 H\n0.693210 0.856538 0.137986 H\n0.693210 0.643462 0.637986 H\n0.306790 0.143462 0.862014 H\n0.980076 0.275900 0.229316 H\n0.019924 0.775900 0.270684 H\n0.019924 0.724100 0.770684 H\n0.980076 0.224100 0.729316 H\n0.168688 0.399394 0.116591 H\n0.831312 0.899394 0.383409 H\n0.831312 0.600606 0.883409 H\n0.168688 0.100606 0.616591 H\n0.161268 0.401381 0.242971 H\n0.838732 0.901381 0.257029 H\n0.838732 0.598619 0.757029 H\n0.161268 0.098619 0.742971 H\n0.723664 0.228005 0.977887 C\n0.276336 0.728005 0.522113 C\n0.276336 0.771995 0.022113 C\n0.723664 0.271995 0.477887 C\n0.903594 0.316355 0.054950 Se\n0.096406 0.816355 0.445050 Se\n0.096406 0.683645 0.945050 Se\n0.903594 0.183645 0.554950 Se\n",
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"C",
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],
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"updated_at": "2021-11-28T01:36:45.744000Z",
"spacegroup": 14
},
{
"id": "mp-673849",
"created_at": "2022-09-04T14:45:19.127160Z",
"structure_string": "Si24 O52\n1.0\n7.666712 0.000000 0.000000\n0.000000 13.801323 0.000000\n0.000000 6.655679 12.113043\nSi O\n24 52\ndirect\n0.344906 0.542474 0.329739 Si\n0.655094 0.542474 0.329739 Si\n0.789542 0.335374 0.535014 Si\n0.210458 0.335374 0.535014 Si\n0.153143 0.547855 0.124420 Si\n0.846857 0.547855 0.124420 Si\n0.717289 0.337970 0.119270 Si\n0.282711 0.337970 0.119270 Si\n0.651149 0.117617 0.546190 Si\n0.348851 0.117617 0.546190 Si\n0.789679 0.116138 0.330536 Si\n0.210321 0.116138 0.330536 Si\n0.791022 0.875592 0.662066 Si\n0.208978 0.875592 0.662066 Si\n0.654070 0.869812 0.445965 Si\n0.345930 0.869812 0.445965 Si\n0.706095 0.658780 0.881837 Si\n0.293905 0.658780 0.881837 Si\n0.156365 0.448500 0.872836 Si\n0.843635 0.448500 0.872836 Si\n0.839365 0.660386 0.458190 Si\n0.160635 0.660386 0.458190 Si\n0.658700 0.464066 0.662447 Si\n0.341300 0.464066 0.662447 Si\n0.580626 0.999967 0.999659 O\n0.244940 0.616552 0.377021 O\n0.740829 0.577276 0.209590 O\n0.259171 0.577276 0.209590 O\n0.273752 0.377117 0.621098 O\n0.702021 0.411916 0.414525 O\n0.297979 0.411916 0.414525 O\n0.000000 0.343368 0.523356 O\n0.821562 0.415803 0.155352 O\n0.178438 0.415803 0.155352 O\n0.274282 0.208293 0.580070 O\n0.725718 0.208293 0.580070 O\n0.919735 0.001570 0.995839 O\n0.080265 0.001570 0.995839 O\n0.500000 0.370749 0.122222 O\n0.278903 0.150416 0.421607 O\n0.721097 0.150416 0.421607 O\n0.716690 0.995115 0.639295 O\n0.283310 0.995115 0.639295 O\n0.727889 0.207701 0.206039 O\n0.272111 0.207701 0.206039 O\n0.000000 0.115095 0.332919 O\n0.740167 0.785359 0.786919 O\n0.259833 0.785359 0.786919 O\n0.713854 0.996833 0.354226 O\n0.286146 0.996833 0.354226 O\n0.791369 0.637659 0.997917 O\n0.208631 0.637659 0.997917 O\n0.293963 0.847668 0.570455 O\n0.706037 0.847668 0.570455 O\n0.500000 0.479155 0.124492 O\n0.500000 0.231740 0.816284 O\n0.500000 0.634574 0.896839 O\n0.767809 0.786552 0.416759 O\n0.232191 0.786552 0.416759 O\n0.799785 0.574726 0.845850 O\n0.200215 0.574726 0.845850 O\n0.000000 0.803977 0.220231 O\n0.000000 0.882865 0.645185 O\n0.000000 0.745727 0.175219 O\n0.000000 0.087125 0.658747 O\n0.757334 0.582769 0.582843 O\n0.242666 0.582769 0.582843 O\n0.768625 0.359806 0.997199 O\n0.231375 0.359806 0.997199 O\n0.755060 0.616552 0.377021 O\n0.264751 0.420152 0.787545 O\n0.735249 0.420152 0.787545 O\n0.500000 0.682936 0.646121 O\n0.500000 0.178567 0.765949 O\n0.726248 0.377117 0.621098 O\n0.419374 0.999967 0.999659 O\n",
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"formula_full": "Si24 O52",
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"spacegroup": 6
},
{
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{
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