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{
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{
"id": "mp-14495",
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{
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"structure_string": "Te8 H8 O24\n1.0\n4.975523 0.000000 0.000000\n0.000000 8.429960 0.000000\n0.000000 0.000000 11.713092\nTe H O\n8 8 24\ndirect\n0.981208 0.950195 0.111113 Te\n0.481208 0.049805 0.888887 Te\n0.481208 0.450195 0.388887 Te\n0.981208 0.549805 0.611113 Te\n0.847672 0.827754 0.397994 Te\n0.347672 0.172246 0.602006 Te\n0.347672 0.327754 0.102006 Te\n0.847672 0.672246 0.897994 Te\n0.480645 0.012129 0.373789 H\n0.980645 0.987871 0.626211 H\n0.980645 0.512129 0.126211 H\n0.480645 0.487871 0.873789 H\n0.405410 0.820191 0.180106 H\n0.905410 0.179809 0.819894 H\n0.905410 0.320191 0.319894 H\n0.405410 0.679809 0.680106 H\n0.747761 0.951940 0.240211 O\n0.247761 0.048060 0.759789 O\n0.247761 0.451940 0.259789 O\n0.747761 0.548060 0.740211 O\n0.524042 0.945909 0.440565 O\n0.024042 0.054091 0.559435 O\n0.024042 0.445909 0.059435 O\n0.524042 0.554091 0.940565 O\n0.662306 0.855010 0.831684 O\n0.162306 0.144990 0.168316 O\n0.162306 0.355010 0.668316 O\n0.662306 0.644990 0.331684 O\n0.232148 0.912867 0.978754 O\n0.732148 0.087133 0.021246 O\n0.732148 0.412867 0.521246 O\n0.232148 0.587133 0.478754 O\n0.790739 0.763525 0.057408 O\n0.290739 0.236475 0.942592 O\n0.290739 0.263525 0.442592 O\n0.790739 0.736475 0.557408 O\n0.216863 0.820714 0.204983 O\n0.716863 0.179286 0.795017 O\n0.716863 0.320714 0.295017 O\n0.216863 0.679286 0.704983 O\n",
"nsites": 40,
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"elements": [
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"density": 4.775392537284972,
"density_atomic": 0.08141870394121584,
"volume": 491.28760424484193,
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"formula_full": "Te8 H8 O24",
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"spacegroup": 33
},
{
"id": "mp-867931",
"created_at": "2022-09-04T14:47:22.241323Z",
"structure_string": "K8 U4 S8 O48\n1.0\n7.302819 0.000000 0.000000\n0.000000 11.752827 0.000000\n0.000000 0.000000 14.027106\nK U S O\n8 4 8 48\ndirect\n0.259638 0.469081 0.928648 K\n0.240362 0.030919 0.428648 K\n0.740362 0.969081 0.071352 K\n0.759638 0.530919 0.571352 K\n0.740362 0.530919 0.071352 K\n0.759638 0.969081 0.571352 K\n0.259638 0.030919 0.928648 K\n0.240362 0.469081 0.428648 K\n0.909517 0.250000 0.244516 U\n0.590483 0.250000 0.744516 U\n0.090483 0.750000 0.755484 U\n0.409517 0.750000 0.255484 U\n0.242533 0.468969 0.175105 S\n0.257467 0.031031 0.675105 S\n0.757467 0.968969 0.824895 S\n0.742533 0.531031 0.324895 S\n0.757467 0.531031 0.824895 S\n0.742533 0.968969 0.324895 S\n0.242533 0.031031 0.175105 S\n0.257467 0.468969 0.675105 S\n0.893905 0.250000 0.114670 O\n0.606095 0.250000 0.614670 O\n0.106095 0.750000 0.885330 O\n0.393905 0.750000 0.385330 O\n0.935968 0.250000 0.373124 O\n0.564032 0.250000 0.873124 O\n0.064032 0.750000 0.626876 O\n0.435968 0.750000 0.126876 O\n0.788819 0.435409 0.254869 O\n0.711181 0.064591 0.754869 O\n0.211181 0.935409 0.745131 O\n0.288819 0.564591 0.245131 O\n0.211181 0.564591 0.745131 O\n0.288819 0.935409 0.245131 O\n0.788819 0.064591 0.254869 O\n0.711181 0.435409 0.754869 O\n0.168433 0.375751 0.237421 O\n0.331567 0.124249 0.737421 O\n0.831567 0.875751 0.762579 O\n0.668433 0.624249 0.262579 O\n0.831567 0.624249 0.762579 O\n0.668433 0.875751 0.262579 O\n0.168433 0.124249 0.237421 O\n0.331567 0.375751 0.737421 O\n0.105066 0.508545 0.106583 O\n0.394934 0.991455 0.606583 O\n0.894934 0.008545 0.893417 O\n0.605066 0.491455 0.393417 O\n0.894934 0.491455 0.893417 O\n0.605066 0.008545 0.393417 O\n0.105066 0.991455 0.106583 O\n0.394934 0.508545 0.606583 O\n0.411577 0.432872 0.126938 O\n0.088423 0.067128 0.626938 O\n0.588423 0.932872 0.873062 O\n0.911577 0.567128 0.373062 O\n0.588423 0.567128 0.873062 O\n0.911577 0.932872 0.373062 O\n0.411577 0.067128 0.126938 O\n0.088423 0.432872 0.626938 O\n0.594443 0.250000 0.247064 O\n0.905557 0.250000 0.747064 O\n0.405557 0.750000 0.752936 O\n0.094443 0.750000 0.252936 O\n0.100377 0.250000 0.930185 O\n0.399623 0.250000 0.430185 O\n0.899623 0.750000 0.069815 O\n0.600377 0.750000 0.569815 O\n",
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"elements": [
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],
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"density": 3.157683039615849,
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"volume": 1203.9292310644453,
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"formula_full": "K8 U4 S8 O48",
"formula_reduced": "K2U(SO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -460.78891049,
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"spacegroup": 62
},
{
"id": "mp-581412",
"created_at": "2022-09-04T14:47:23.377181Z",
"structure_string": "Zn12 S12\n1.0\n3.849687 -0.002317 37.628542\n1.917835 3.337964 37.628542\n-0.004006 -0.002317 37.824956\nZn S\n12 12\ndirect\n0.083339 0.083339 0.083339 Zn\n0.527786 0.527786 0.527786 Zn\n0.611120 0.611120 0.611120 Zn\n0.166673 0.166673 0.166673 Zn\n0.361126 0.361126 0.361126 Zn\n0.805553 0.805553 0.805553 Zn\n0.888883 0.888883 0.888883 Zn\n0.722222 0.722222 0.722222 Zn\n0.000002 0.000002 0.000002 Zn\n0.305564 0.305564 0.305564 Zn\n0.444454 0.444454 0.444454 Zn\n0.250006 0.250006 0.250006 Zn\n0.104164 0.104164 0.104164 S\n0.909709 0.909709 0.909709 S\n0.270815 0.270815 0.270815 S\n0.381939 0.381939 0.381939 S\n0.465272 0.465272 0.465272 S\n0.826380 0.826380 0.826380 S\n0.743048 0.743048 0.743048 S\n0.548604 0.548604 0.548604 S\n0.187497 0.187497 0.187497 S\n0.020844 0.020844 0.020844 S\n0.631957 0.631957 0.631957 S\n0.326368 0.326368 0.326368 S\n",
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"spacegroup": 160
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{
"id": "mp-558277",
"created_at": "2022-09-04T14:47:23.292485Z",
"structure_string": "Ti6 Bi8 O24\n1.0\n2.715103 16.789611 0.000000\n-2.715103 16.789611 0.000000\n0.000000 0.008123 5.495984\nTi Bi O\n6 8 24\ndirect\n0.997313 0.506564 0.519211 Ti\n0.125024 0.631647 0.528526 Ti\n0.372679 0.868905 0.023894 Ti\n0.868905 0.372679 0.523894 Ti\n0.631647 0.125024 0.028526 Ti\n0.506564 0.997313 0.019211 Ti\n0.700131 0.219388 0.460384 Bi\n0.785415 0.287954 0.967985 Bi\n0.219388 0.700131 0.960384 Bi\n0.428080 0.937924 0.474998 Bi\n0.287954 0.785415 0.467985 Bi\n0.562637 0.069832 0.482156 Bi\n0.069832 0.562637 0.982156 Bi\n0.937924 0.428080 0.974998 Bi\n0.299826 0.225254 0.768329 O\n0.363601 0.774120 0.029479 O\n0.928002 0.823592 0.847468 O\n0.639080 0.981065 0.071674 O\n0.501014 0.497741 0.737068 O\n0.014779 0.374389 0.566266 O\n0.981065 0.639080 0.571674 O\n0.327490 0.394198 0.269158 O\n0.374389 0.014779 0.066266 O\n0.622403 0.239201 0.039498 O\n0.657959 0.620378 0.269216 O\n0.774120 0.363601 0.529479 O\n0.789405 0.698217 0.846141 O\n0.163572 0.091787 0.322865 O\n0.823592 0.928002 0.347468 O\n0.000914 0.997324 0.733383 O\n0.620378 0.657959 0.769216 O\n0.239201 0.622403 0.539498 O\n0.698217 0.789405 0.346141 O\n0.497741 0.501014 0.237068 O\n0.394198 0.327490 0.769158 O\n0.997324 0.000914 0.233383 O\n0.091787 0.163572 0.822865 O\n0.225254 0.299826 0.268329 O\n",
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"formula_full": "Ti6 Bi8 O24",
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"spacegroup": 9
},
{
"id": "mp-690868",
"created_at": "2022-09-04T14:47:34.358092Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.579820 0.000000 0.000000\n0.000000 8.524243 0.000000\n0.000000 8.348112 14.921941\nLi Mn P O\n12 12 12 48\ndirect\n0.331138 0.343279 0.592514 Li\n0.818614 0.320556 0.758994 Li\n0.172910 0.984881 0.420060 Li\n0.827090 0.015119 0.579940 Li\n0.672910 0.015119 0.079940 Li\n0.181386 0.679444 0.241006 Li\n0.668862 0.656721 0.407486 Li\n0.168862 0.343279 0.092514 Li\n0.831138 0.656721 0.907486 Li\n0.327090 0.984881 0.920060 Li\n0.681386 0.320556 0.258994 Li\n0.318614 0.679444 0.741006 Li\n0.457006 0.000574 0.255950 Mn\n0.957006 0.999426 0.244050 Mn\n0.968195 0.305732 0.926863 Mn\n0.468195 0.694268 0.573137 Mn\n0.042994 0.000574 0.755950 Mn\n0.531805 0.305732 0.426863 Mn\n0.031805 0.694268 0.073137 Mn\n0.464612 0.650774 0.087339 Mn\n0.964612 0.349226 0.412661 Mn\n0.035388 0.650774 0.587339 Mn\n0.542994 0.999426 0.744050 Mn\n0.535388 0.349226 0.912661 Mn\n0.270453 0.031828 0.077261 P\n0.764095 0.353830 0.089266 P\n0.230775 0.312314 0.769179 P\n0.729547 0.968172 0.922739 P\n0.769225 0.687686 0.230821 P\n0.770453 0.968172 0.422739 P\n0.735905 0.353830 0.589266 P\n0.235905 0.646170 0.910734 P\n0.269225 0.312314 0.269179 P\n0.730775 0.687686 0.730821 P\n0.229547 0.031828 0.577261 P\n0.264095 0.646170 0.410734 P\n0.777532 0.144824 0.139126 O\n0.235575 0.516687 0.699377 O\n0.890145 0.407776 0.630569 O\n0.118657 0.171143 0.047419 O\n0.735575 0.483313 0.800623 O\n0.263872 0.582774 0.012561 O\n0.751780 0.797532 0.781918 O\n0.109855 0.592224 0.369431 O\n0.764425 0.483313 0.300623 O\n0.251780 0.202468 0.718082 O\n0.719400 0.074531 0.818202 O\n0.062887 0.565820 0.896868 O\n0.237691 0.893557 0.043408 O\n0.248220 0.202468 0.218082 O\n0.445977 0.132840 0.040151 O\n0.123663 0.253821 0.340968 O\n0.762309 0.106443 0.956592 O\n0.609855 0.407776 0.130569 O\n0.876337 0.746179 0.659032 O\n0.390145 0.592224 0.869431 O\n0.881343 0.828857 0.952581 O\n0.280600 0.925469 0.181798 O\n0.437113 0.565820 0.396868 O\n0.737691 0.106443 0.456592 O\n0.623663 0.746179 0.159032 O\n0.945977 0.867160 0.459849 O\n0.562887 0.434180 0.603132 O\n0.222468 0.855176 0.860874 O\n0.722468 0.144824 0.639126 O\n0.264425 0.516687 0.199377 O\n0.618657 0.828857 0.452581 O\n0.262309 0.893557 0.543408 O\n0.277532 0.855176 0.360874 O\n0.549857 0.741044 0.681187 O\n0.950143 0.741044 0.181187 O\n0.236128 0.582774 0.512561 O\n0.554023 0.867160 0.959849 O\n0.937113 0.434180 0.103132 O\n0.780600 0.074531 0.318202 O\n0.049857 0.258956 0.818813 O\n0.381343 0.171143 0.547419 O\n0.219400 0.925469 0.681798 O\n0.450143 0.258956 0.318813 O\n0.736128 0.417226 0.987439 O\n0.748220 0.797532 0.281918 O\n0.376337 0.253821 0.840968 O\n0.054023 0.132840 0.540151 O\n0.763872 0.417226 0.487439 O\n",
"nsites": 84,
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"elements": [
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"formula_full": "Li12 Mn12 P12 O48",
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{
"id": "mp-1191058",
"created_at": "2022-09-04T14:47:34.714565Z",
"structure_string": "Dy16 Ga6 Co2\n1.0\n5.013097 -8.682938 0.000000\n5.013097 8.682938 0.000000\n0.000000 0.000000 6.918051\nDy Ga Co\n16 6 2\ndirect\n0.172659 0.827341 0.510375 Dy\n0.654682 0.827341 0.510375 Dy\n0.172659 0.345318 0.510375 Dy\n0.827341 0.172659 0.010375 Dy\n0.345318 0.172659 0.010375 Dy\n0.827341 0.654682 0.010375 Dy\n0.333333 0.666667 0.827614 Dy\n0.666667 0.333333 0.327614 Dy\n0.463394 0.536606 0.207378 Dy\n0.073211 0.536606 0.207378 Dy\n0.463394 0.926789 0.207378 Dy\n0.536606 0.463394 0.707378 Dy\n0.926789 0.463394 0.707378 Dy\n0.536606 0.073211 0.707378 Dy\n0.000000 0.000000 0.231429 Dy\n0.000000 0.000000 0.731429 Dy\n0.163388 0.836612 0.960211 Ga\n0.673224 0.836612 0.960211 Ga\n0.163388 0.326776 0.960211 Ga\n0.836612 0.163388 0.460211 Ga\n0.326776 0.163388 0.460211 Ga\n0.836612 0.673224 0.460211 Ga\n0.333333 0.666667 0.444483 Co\n0.666667 0.333333 0.944483 Co\n",
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