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{
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{
"id": "mp-1221436",
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"structure_string": "Mo1 Cl6\n1.0\n3.223050 -5.582487 0.000000\n3.223050 5.582487 0.000000\n0.000000 0.000000 5.855089\nMo Cl\n1 6\ndirect\n0.000000 0.000000 0.500000 Mo\n0.292916 0.292916 0.273106 Cl\n0.000000 0.707084 0.273106 Cl\n0.707084 0.000000 0.273106 Cl\n0.000000 0.292916 0.726894 Cl\n0.292916 0.000000 0.726894 Cl\n0.707084 0.707084 0.726894 Cl\n",
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{
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"structure_string": "Sr4 H24 C8 O24\n1.0\n7.547001 0.000000 0.000000\n0.000000 8.137052 0.000000\n0.000000 0.000000 11.658131\nSr H C O\n4 24 8 24\ndirect\n0.463707 0.235317 0.538043 Sr\n0.536293 0.735317 0.961957 Sr\n0.036293 0.764683 0.038043 Sr\n0.963707 0.264683 0.461957 Sr\n0.286104 0.350989 0.169616 H\n0.502285 0.621429 0.506803 H\n0.274534 0.183476 0.961057 H\n0.568680 0.365070 0.270866 H\n0.213896 0.649011 0.669615 H\n0.786104 0.149011 0.830385 H\n0.859670 0.643062 0.726271 H\n0.628220 0.603372 0.310812 H\n0.359670 0.856938 0.273729 H\n0.725466 0.683476 0.538943 H\n0.225466 0.816524 0.461057 H\n0.140330 0.143062 0.773729 H\n0.871780 0.396628 0.810812 H\n0.640330 0.356938 0.226271 H\n0.713896 0.850989 0.330384 H\n0.128220 0.896628 0.689188 H\n0.774534 0.316524 0.038943 H\n0.931320 0.634930 0.770866 H\n0.431320 0.865070 0.229134 H\n0.371780 0.103372 0.189188 H\n0.497715 0.121429 0.993197 H\n0.997715 0.378571 0.006803 H\n0.068680 0.134930 0.729134 H\n0.002285 0.878571 0.493197 H\n0.356003 0.103719 0.017018 C\n0.643997 0.603719 0.482982 C\n0.856003 0.396281 0.982982 C\n0.175710 0.551005 0.253350 C\n0.143997 0.896281 0.517018 C\n0.675710 0.948995 0.746650 C\n0.324290 0.448995 0.753350 C\n0.824290 0.051005 0.246650 C\n0.318312 0.508686 0.861136 O\n0.193764 0.056461 0.518020 O\n0.262012 0.327495 0.374354 O\n0.098051 0.684786 0.241609 O\n0.598051 0.815214 0.758391 O\n0.165879 0.817441 0.631578 O\n0.181688 0.491314 0.361136 O\n0.693764 0.443539 0.481980 O\n0.818312 0.991314 0.138864 O\n0.681688 0.008686 0.638864 O\n0.247605 0.523088 0.666488 O\n0.737988 0.827495 0.125646 O\n0.306236 0.943539 0.018020 O\n0.665879 0.682559 0.368422 O\n0.752395 0.023089 0.833512 O\n0.762012 0.172505 0.625646 O\n0.237988 0.672505 0.874354 O\n0.901949 0.184786 0.258391 O\n0.747605 0.976912 0.333512 O\n0.334121 0.182559 0.131578 O\n0.834121 0.317441 0.868422 O\n0.806236 0.556461 0.981980 O\n0.401949 0.315214 0.741609 O\n0.252395 0.476911 0.166488 O\n",
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"elements": [
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],
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"volume": 715.9297835903893,
"volume_molar": 7.185716551762771,
"formula_full": "Sr4 H24 C8 O24",
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"energy": -352.11686538,
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"spacegroup": 19
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{
"id": "mp-705846",
"created_at": "2022-09-04T14:44:25.491036Z",
"structure_string": "Cu2 H32 Cl4 O32\n1.0\n12.706984 0.000000 0.000000\n0.000000 6.454584 0.000000\n0.000000 2.642641 9.010449\nCu H Cl O\n2 32 4 32\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.558978 0.315926 0.597921 H\n0.058978 0.684074 0.902079 H\n0.441022 0.684074 0.402079 H\n0.941022 0.315926 0.097921 H\n0.636830 0.313706 0.467083 H\n0.136830 0.686294 0.032917 H\n0.363170 0.686294 0.532917 H\n0.863170 0.313706 0.967083 H\n0.404205 0.954294 0.764319 H\n0.904205 0.045706 0.735681 H\n0.595795 0.045706 0.235681 H\n0.095795 0.954294 0.264319 H\n0.320470 0.012382 0.634687 H\n0.820470 0.987618 0.865313 H\n0.679530 0.987618 0.365313 H\n0.179530 0.012382 0.134687 H\n0.628349 0.895714 0.749948 H\n0.128349 0.104286 0.750052 H\n0.371651 0.104286 0.250052 H\n0.871651 0.895714 0.249948 H\n0.597630 0.678482 0.713521 H\n0.097630 0.321518 0.786479 H\n0.402370 0.321518 0.286479 H\n0.902370 0.678482 0.213521 H\n0.081283 0.368857 0.338812 H\n0.581283 0.631143 0.161188 H\n0.918717 0.631143 0.661188 H\n0.418717 0.368857 0.838812 H\n0.197175 0.402777 0.287409 H\n0.697175 0.597223 0.212591 H\n0.802825 0.597223 0.712591 H\n0.302825 0.402777 0.787409 H\n0.860033 0.256173 0.409036 Cl\n0.360033 0.743827 0.090964 Cl\n0.139967 0.743827 0.590964 Cl\n0.639967 0.256173 0.909036 Cl\n0.769301 0.394810 0.412506 O\n0.269301 0.605190 0.087494 O\n0.230699 0.605190 0.587494 O\n0.730699 0.394810 0.912506 O\n0.927824 0.369342 0.281488 O\n0.427824 0.630658 0.218512 O\n0.072176 0.630658 0.718512 O\n0.572176 0.369342 0.781488 O\n0.921808 0.217290 0.543074 O\n0.421808 0.782710 0.956926 O\n0.078192 0.782710 0.456926 O\n0.578192 0.217290 0.043074 O\n0.822886 0.052047 0.386389 O\n0.322886 0.947953 0.113611 O\n0.177114 0.947953 0.613611 O\n0.677114 0.052047 0.886389 O\n0.562453 0.292226 0.498676 O\n0.062453 0.707774 0.001324 O\n0.437547 0.707774 0.501324 O\n0.937547 0.292226 0.998676 O\n0.393544 0.037522 0.659747 O\n0.893544 0.962478 0.840253 O\n0.606456 0.962478 0.340253 O\n0.106456 0.037522 0.159747 O\n0.615885 0.830742 0.668580 O\n0.115885 0.169258 0.831420 O\n0.384115 0.169258 0.331420 O\n0.884115 0.830742 0.168580 O\n0.153449 0.356175 0.375370 O\n0.653449 0.643825 0.124630 O\n0.846551 0.643825 0.624630 O\n0.346551 0.356175 0.875370 O\n",
"nsites": 70,
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"elements": [
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"density": 1.8270761632123862,
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"volume": 739.0216697027814,
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"formula_full": "Cu2 H32 Cl4 O32",
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"spacegroup": 14
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{
"id": "mp-775492",
"created_at": "2022-09-04T14:44:25.398221Z",
"structure_string": "Li8 Mn4 V12 O32\n1.0\n8.191294 0.000000 0.000000\n0.000000 8.524247 0.000000\n0.000000 0.000000 8.706416\nLi Mn V O\n8 4 12 32\ndirect\n0.745631 0.747062 0.747628 Li\n0.504601 0.502073 0.500442 Li\n0.495399 0.002073 0.999558 Li\n0.254369 0.247062 0.752372 Li\n0.245631 0.752938 0.252372 Li\n0.004601 0.997927 0.499558 Li\n0.995399 0.497927 0.000442 Li\n0.754369 0.252938 0.247628 Li\n0.626788 0.374539 0.876890 Mn\n0.373212 0.874539 0.623110 Mn\n0.126788 0.125461 0.123110 Mn\n0.873212 0.625461 0.376890 Mn\n0.627473 0.123484 0.620417 V\n0.624178 0.876079 0.368799 V\n0.623227 0.627314 0.122784 V\n0.376773 0.127314 0.377216 V\n0.375822 0.376079 0.131201 V\n0.372527 0.623484 0.879583 V\n0.127473 0.376516 0.379583 V\n0.124178 0.623921 0.631201 V\n0.123227 0.872686 0.877216 V\n0.876773 0.372686 0.622784 V\n0.875822 0.123921 0.868799 V\n0.872527 0.876516 0.120417 V\n0.647920 0.361685 0.631040 O\n0.645222 0.130509 0.862647 O\n0.627182 0.861696 0.139273 O\n0.611543 0.886994 0.604018 O\n0.635462 0.641999 0.359651 O\n0.610815 0.113063 0.378590 O\n0.608225 0.391746 0.122195 O\n0.614777 0.616970 0.895661 O\n0.385223 0.116970 0.604339 O\n0.391775 0.891746 0.377805 O\n0.389185 0.613063 0.121410 O\n0.364538 0.141999 0.140349 O\n0.388457 0.386994 0.895982 O\n0.372818 0.361696 0.360727 O\n0.354778 0.630509 0.637353 O\n0.352080 0.861685 0.868960 O\n0.147920 0.138315 0.368960 O\n0.145222 0.369491 0.137353 O\n0.127182 0.638304 0.860727 O\n0.111543 0.613006 0.395982 O\n0.135462 0.858001 0.640349 O\n0.110815 0.386937 0.621410 O\n0.108225 0.108254 0.877805 O\n0.114777 0.883030 0.104339 O\n0.885223 0.383030 0.395661 O\n0.891775 0.608254 0.622195 O\n0.889185 0.886937 0.878590 O\n0.864538 0.358001 0.859651 O\n0.888457 0.113006 0.104018 O\n0.872818 0.138304 0.639273 O\n0.854778 0.869491 0.362647 O\n0.852080 0.638315 0.131040 O\n",
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{
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{
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"structure_string": "Al2 Ag2 O4\n1.0\n1.459370 -2.527702 0.000000\n1.459370 2.527702 0.000000\n0.000000 0.000000 12.394734\nAl Ag O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.333333 0.666667 0.422605 O\n0.666667 0.333333 0.922605 O\n0.333333 0.666667 0.077395 O\n0.666667 0.333333 0.577395 O\n",
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{
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"created_at": "2022-09-04T14:44:25.426030Z",
"structure_string": "Pu3 Al3 Ni3\n1.0\n3.233023 -5.599761 0.000000\n3.233023 5.599761 0.000000\n0.000000 0.000000 4.095225\nPu Al Ni\n3 3 3\ndirect\n0.427458 0.000000 0.500000 Pu\n0.000000 0.427458 0.500000 Pu\n0.572542 0.572542 0.500000 Pu\n0.760057 0.000000 0.000000 Al\n0.000000 0.760057 0.000000 Al\n0.239943 0.239943 0.000000 Al\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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{
"id": "mp-781108",
"created_at": "2022-09-04T14:44:25.428648Z",
"structure_string": "Na8 Mn4 As2 C8 O32\n1.0\n5.189775 8.728569 0.315119\n-4.738789 8.778365 0.247405\n-5.189775 2.902125 8.238015\nNa Mn As C O\n8 4 2 8 32\ndirect\n0.088855 0.822290 0.838855 Na\n0.084558 0.250000 0.834558 Na\n0.334558 0.750000 0.584558 Na\n0.338855 0.322290 0.588855 Na\n0.661145 0.677710 0.411145 Na\n0.665442 0.250000 0.415442 Na\n0.915442 0.750000 0.165441 Na\n0.911145 0.177710 0.161145 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.750000 0.375000 As\n0.875000 0.250000 0.625000 As\n0.359947 0.928508 0.776722 C\n0.276722 0.428508 0.859947 C\n0.711546 0.928508 0.794770 C\n0.705230 0.571492 0.788454 C\n0.294770 0.428508 0.211546 C\n0.288454 0.071492 0.205230 C\n0.723278 0.571492 0.140054 C\n0.640053 0.071492 0.223278 C\n0.353802 0.787858 0.888575 O\n0.056937 0.897382 0.437729 O\n0.369236 0.947544 0.640905 O\n0.140905 0.447544 0.869236 O\n0.683219 0.947544 0.911551 O\n0.300115 0.547655 0.849200 O\n0.045681 0.897382 0.164889 O\n0.062271 0.602618 0.443063 O\n0.396856 0.952345 0.347771 O\n0.588449 0.552456 0.816781 O\n0.388575 0.287858 0.853802 O\n0.335111 0.602618 0.454319 O\n0.858341 0.787858 0.823567 O\n0.676433 0.712142 0.641659 O\n0.349200 0.047656 0.800115 O\n0.152229 0.547655 0.103144 O\n0.847771 0.452344 0.896856 O\n0.650800 0.952345 0.199885 O\n0.323567 0.287858 0.358341 O\n0.141659 0.212142 0.176433 O\n0.664889 0.397382 0.545681 O\n0.611425 0.712142 0.146198 O\n0.411551 0.447544 0.183220 O\n0.603144 0.047656 0.652229 O\n0.937729 0.397382 0.556937 O\n0.954319 0.102618 0.835111 O\n0.699885 0.452344 0.150800 O\n0.316781 0.052456 0.088449 O\n0.859095 0.552456 0.130764 O\n0.630764 0.052456 0.359095 O\n0.943063 0.102618 0.562271 O\n0.646198 0.212142 0.111425 O\n",
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