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{
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{
"id": "mp-33297",
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"structure_string": "Mg4 Ti2 O8\n1.0\n-3.005378 3.015263 4.266567\n3.005378 -3.015263 4.266567\n3.005378 3.015263 -4.266567\nMg Ti O\n4 2 8\ndirect\n0.885832 0.135832 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.114168 0.864168 0.250000 Mg\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.748484 0.274338 0.025854 O\n0.748484 0.722630 0.474146 O\n0.287662 0.272648 0.015014 O\n0.757634 0.272648 0.484986 O\n0.242366 0.727352 0.515014 O\n0.251516 0.277370 0.525854 O\n0.712338 0.727352 0.984986 O\n0.251516 0.725662 0.974146 O\n",
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{
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"nsites": 42,
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"formula_full": "Na12 Cr6 O24",
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"spacegroup": 148
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{
"id": "mp-757938",
"created_at": "2022-09-04T14:42:16.834929Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.066621 0.000000 0.000000\n0.000000 8.069236 0.000000\n0.000000 0.000000 18.791848\nLi Co P O\n8 8 8 32\ndirect\n0.436820 0.434411 0.550109 Li\n0.436820 0.934411 0.949891 Li\n0.258600 0.861576 0.734042 Li\n0.258600 0.361576 0.765958 Li\n0.936820 0.565589 0.449891 Li\n0.936820 0.065589 0.050109 Li\n0.758600 0.138424 0.265958 Li\n0.758600 0.638424 0.234042 Li\n0.252340 0.501464 0.062780 Co\n0.252340 0.001464 0.437220 Co\n0.242434 0.328691 0.338736 Co\n0.242434 0.828691 0.161264 Co\n0.752340 0.998536 0.562780 Co\n0.752340 0.498536 0.937220 Co\n0.742434 0.171309 0.838736 Co\n0.742434 0.671309 0.661264 Co\n0.250390 0.200984 0.180683 P\n0.250390 0.700984 0.319317 P\n0.229076 0.265044 0.928501 P\n0.229076 0.765044 0.571499 P\n0.750390 0.799016 0.819317 P\n0.750390 0.299016 0.680683 P\n0.729076 0.234956 0.428501 P\n0.729076 0.734956 0.071499 P\n0.043727 0.327866 0.688853 O\n0.043727 0.827866 0.811147 O\n0.036115 0.709516 0.078627 O\n0.036115 0.209516 0.421373 O\n0.112380 0.920934 0.531163 O\n0.112380 0.420934 0.968837 O\n0.103425 0.266867 0.853091 O\n0.103425 0.766867 0.646909 O\n0.118782 0.050370 0.140505 O\n0.118782 0.550370 0.359495 O\n0.110830 0.712900 0.244573 O\n0.110830 0.212900 0.255427 O\n0.177459 0.360285 0.139322 O\n0.177459 0.860285 0.360678 O\n0.169707 0.606914 0.530869 O\n0.169707 0.106914 0.969131 O\n0.543727 0.172134 0.188853 O\n0.543727 0.672134 0.311147 O\n0.536115 0.290484 0.921373 O\n0.536115 0.790484 0.578627 O\n0.612380 0.079066 0.468837 O\n0.612380 0.579066 0.031163 O\n0.603425 0.233133 0.353091 O\n0.603425 0.733133 0.146909 O\n0.618782 0.949630 0.859495 O\n0.618782 0.449630 0.640505 O\n0.610830 0.787100 0.744573 O\n0.610830 0.287100 0.755427 O\n0.677459 0.639715 0.860678 O\n0.677459 0.139715 0.639322 O\n0.669707 0.393086 0.469131 O\n0.669707 0.893086 0.030869 O\n",
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"density_atomic": 0.07288995797054887,
"volume": 768.2814143290734,
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"formula_full": "Li8 Co8 P8 O32",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -404.79199123,
"energy_per_atom": -7.228428414821429,
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"updated_at": "2021-11-28T01:35:40.851000Z",
"spacegroup": 33
},
{
"id": "mp-1095445",
"created_at": "2022-09-04T14:42:24.186009Z",
"structure_string": "Cs1 Fe1 Mo2 O8\n1.0\n-2.849951 -4.936223 0.000154\n-2.849904 4.936196 0.000015\n0.000238 0.000114 -8.339916\nCs Fe Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Fe\n0.333366 0.666683 0.207236 Mo\n0.666634 0.333317 0.792764 Mo\n0.333394 0.666698 0.417264 O\n0.666606 0.333302 0.582736 O\n0.101528 0.323668 0.142708 O\n0.676338 0.777855 0.142704 O\n0.222156 0.898486 0.142707 O\n0.898472 0.676332 0.857292 O\n0.323662 0.222145 0.857296 O\n0.777844 0.101514 0.857293 O\n",
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],
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"density": 3.5993848950115455,
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"volume": 234.64919420687113,
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"formula_full": "Cs1 Fe1 Mo2 O8",
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"formula_anonymous": "ABC2D8",
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{
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"created_at": "2022-09-04T14:44:16.356455Z",
"structure_string": "Ti4 S4 Cl24 O4\n1.0\n10.639015 0.000000 0.000000\n0.000000 7.915578 0.000000\n0.000000 3.231583 12.562240\nTi S Cl O\n4 4 24 4\ndirect\n0.642728 0.648936 0.449600 Ti\n0.357272 0.351064 0.550400 Ti\n0.857272 0.648936 0.949600 Ti\n0.142728 0.351064 0.050400 Ti\n0.922271 0.102321 0.251117 S\n0.422271 0.897679 0.248883 S\n0.577729 0.102321 0.751117 S\n0.077729 0.897679 0.748883 S\n0.262078 0.316840 0.707110 Cl\n0.237922 0.316840 0.207110 Cl\n0.762078 0.683160 0.792890 Cl\n0.550019 0.089013 0.175324 Cl\n0.714699 0.483402 0.050935 Cl\n0.476568 0.600243 0.587443 Cl\n0.949981 0.089013 0.675324 Cl\n0.737922 0.683160 0.292890 Cl\n0.285301 0.516598 0.949065 Cl\n0.214699 0.516598 0.449065 Cl\n0.811659 0.902495 0.986107 Cl\n0.066683 0.736177 0.646065 Cl\n0.785301 0.483402 0.550935 Cl\n0.523432 0.399757 0.412557 Cl\n0.050019 0.910987 0.324676 Cl\n0.566683 0.263823 0.853935 Cl\n0.023432 0.600243 0.087443 Cl\n0.688341 0.902495 0.486107 Cl\n0.449981 0.910987 0.824676 Cl\n0.976568 0.399757 0.912557 Cl\n0.188341 0.097505 0.013893 Cl\n0.933317 0.263823 0.353935 Cl\n0.433317 0.736177 0.146065 Cl\n0.311659 0.097505 0.513893 Cl\n0.523845 0.195753 0.648703 O\n0.476155 0.804247 0.351297 O\n0.976155 0.195753 0.148703 O\n0.023845 0.804247 0.851297 O\n",
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{
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{
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{
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"structure_string": "Tl6 As2 O8\n1.0\n4.565966 -7.908485 0.000000\n4.565966 7.908485 0.000000\n0.000000 0.000000 5.369665\nTl As O\n6 2 8\ndirect\n0.712687 0.087746 0.999796 Tl\n0.912254 0.624941 0.999796 Tl\n0.624941 0.712687 0.499796 Tl\n0.287313 0.912254 0.499796 Tl\n0.087746 0.375059 0.499796 Tl\n0.375059 0.287313 0.999796 Tl\n0.333333 0.666667 0.985532 As\n0.666667 0.333333 0.485532 As\n0.601560 0.129833 0.584523 O\n0.471728 0.601560 0.084523 O\n0.129833 0.528272 0.084523 O\n0.870167 0.471728 0.584523 O\n0.333333 0.666667 0.659611 O\n0.398440 0.870167 0.084523 O\n0.666667 0.333333 0.159611 O\n0.528272 0.398440 0.584523 O\n",
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{
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{
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"structure_string": "Na10 Al6 H28\n1.0\n6.761324 0.000000 0.000000\n0.000000 6.761324 0.000000\n0.000000 0.000000 10.312348\nNa Al H\n10 6 28\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.285042 0.785042 0.250000 Na\n0.214958 0.285042 0.250000 Na\n0.785042 0.714958 0.250000 Na\n0.714958 0.214958 0.250000 Na\n0.285042 0.785042 0.750000 Na\n0.214958 0.285042 0.750000 Na\n0.785042 0.714958 0.750000 Na\n0.714958 0.214958 0.750000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.542010 0.820633 0.117732 H\n0.457990 0.179367 0.117732 H\n0.320633 0.042010 0.382268 H\n0.820633 0.457990 0.117732 H\n0.179367 0.542010 0.117732 H\n0.957990 0.320633 0.382268 H\n0.042010 0.679367 0.382268 H\n0.679367 0.957990 0.382268 H\n0.457990 0.179367 0.882268 H\n0.542010 0.820633 0.882268 H\n0.679367 0.957990 0.617732 H\n0.179367 0.542010 0.882268 H\n0.820633 0.457990 0.882268 H\n0.042010 0.679367 0.617732 H\n0.957990 0.320633 0.617732 H\n0.320633 0.042010 0.617732 H\n0.000000 0.000000 0.169810 H\n0.500000 0.500000 0.330190 H\n0.000000 0.000000 0.830190 H\n0.500000 0.500000 0.669810 H\n0.752265 0.073034 0.000000 H\n0.926966 0.752265 0.000000 H\n0.073034 0.247735 0.000000 H\n0.252265 0.426966 0.500000 H\n0.747735 0.573034 0.500000 H\n0.247735 0.926966 0.000000 H\n0.573034 0.252265 0.500000 H\n0.426966 0.747735 0.500000 H\n",
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{
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"structure_string": "Cs6 Mg2 H10\n1.0\n-4.218357 4.218357 6.391250\n4.218357 -4.218357 6.391250\n4.218357 4.218357 -6.391250\nCs Mg H\n6 2 10\ndirect\n0.182428 0.682428 0.864856 Cs\n0.817572 0.317572 0.135144 Cs\n0.682428 0.817572 0.500000 Cs\n0.317572 0.182428 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.462579 0.962579 0.749259 H\n0.213319 0.713319 0.250741 H\n0.962579 0.213319 0.500000 H\n0.713319 0.462579 0.500000 H\n0.537421 0.037421 0.250741 H\n0.786681 0.286681 0.749259 H\n0.037421 0.786681 0.500000 H\n0.286681 0.537421 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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{
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"structure_string": "Li8 Mn4 Si4 O16\n1.0\n11.010154 0.000000 0.000000\n0.000000 5.135801 0.000000\n0.000000 5.015875 6.375009\nLi Mn Si O\n8 4 4 16\ndirect\n0.660794 0.688417 0.501365 Li\n0.427452 0.466252 0.736728 Li\n0.927452 0.533748 0.763272 Li\n0.160794 0.311583 0.998635 Li\n0.839206 0.688417 0.001365 Li\n0.072548 0.466252 0.236728 Li\n0.572548 0.533748 0.263272 Li\n0.339206 0.311583 0.498635 Li\n0.835213 0.198947 0.496672 Mn\n0.335213 0.801053 0.003328 Mn\n0.664787 0.198947 0.996672 Mn\n0.164787 0.801053 0.503328 Mn\n0.086382 0.057755 0.752516 Si\n0.586382 0.942245 0.747484 Si\n0.413618 0.057755 0.252516 Si\n0.913618 0.942245 0.247484 Si\n0.159549 0.180706 0.535470 O\n0.657045 0.262703 0.538045 O\n0.446509 0.059276 0.744556 O\n0.085846 0.372799 0.759858 O\n0.585846 0.627201 0.740142 O\n0.946509 0.940724 0.755444 O\n0.157045 0.737297 0.961955 O\n0.659549 0.819294 0.964530 O\n0.340451 0.180706 0.035470 O\n0.842955 0.262703 0.038045 O\n0.053491 0.059276 0.244556 O\n0.414154 0.372799 0.259858 O\n0.914154 0.627201 0.240142 O\n0.553491 0.940724 0.255444 O\n0.342955 0.737297 0.461955 O\n0.840451 0.819294 0.464530 O\n",
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}