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{
"id": "mp-2078",
"created_at": "2022-09-04T14:47:57.915083Z",
"structure_string": "Ti2 Cu2\n1.0\n3.117007 0.000000 0.000000\n0.000000 3.117007 0.000000\n0.000000 0.000000 5.912762\nTi Cu\n2 2\ndirect\n0.000000 0.500000 0.355763 Ti\n0.500000 0.000000 0.644237 Ti\n0.000000 0.500000 0.889079 Cu\n0.500000 0.000000 0.110921 Cu\n",
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"volume": 57.44681474441589,
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"formula_full": "Ti2 Cu2",
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{
"id": "mp-29369",
"created_at": "2022-09-04T14:47:59.890680Z",
"structure_string": "Sb28 F116\n1.0\n13.735207 0.000000 0.000000\n0.000000 8.683518 0.000000\n0.000000 3.462506 20.055296\nSb F\n28 116\ndirect\n0.245669 0.979676 0.131397 Sb\n0.745669 0.020324 0.368603 Sb\n0.754331 0.020324 0.868603 Sb\n0.254331 0.979676 0.631397 Sb\n0.237600 0.552404 0.251327 Sb\n0.737600 0.447596 0.248673 Sb\n0.762400 0.447596 0.748673 Sb\n0.262400 0.552404 0.751327 Sb\n0.941993 0.889301 0.140120 Sb\n0.441993 0.110699 0.359880 Sb\n0.058007 0.110699 0.859880 Sb\n0.558007 0.889301 0.640120 Sb\n0.520937 0.877093 0.128449 Sb\n0.020937 0.122907 0.371551 Sb\n0.479063 0.122907 0.871551 Sb\n0.979063 0.877093 0.628449 Sb\n0.463117 0.337253 0.113684 Sb\n0.963117 0.662747 0.386316 Sb\n0.536883 0.662747 0.886316 Sb\n0.036883 0.337253 0.613684 Sb\n0.030888 0.345194 0.111072 Sb\n0.530888 0.654806 0.388928 Sb\n0.969112 0.654806 0.888928 Sb\n0.469112 0.345194 0.611072 Sb\n0.250042 0.562292 0.994475 Sb\n0.750042 0.437708 0.505525 Sb\n0.749958 0.437708 0.005525 Sb\n0.249958 0.562292 0.494475 Sb\n0.222653 0.990742 0.221913 F\n0.722653 0.009258 0.278087 F\n0.777347 0.009258 0.778087 F\n0.277347 0.990742 0.721913 F\n0.241601 0.715501 0.167887 F\n0.741601 0.284499 0.332113 F\n0.758399 0.284499 0.832113 F\n0.258399 0.715501 0.667887 F\n0.084259 0.899617 0.121702 F\n0.584259 0.100383 0.378298 F\n0.915741 0.100383 0.878298 F\n0.415741 0.899617 0.621702 F\n0.396632 0.901252 0.176187 F\n0.896632 0.098748 0.323813 F\n0.603368 0.098748 0.823813 F\n0.103368 0.901252 0.676187 F\n0.344781 0.197332 0.125031 F\n0.844781 0.802668 0.374969 F\n0.655219 0.802668 0.874969 F\n0.155219 0.197332 0.625031 F\n0.147610 0.202461 0.119661 F\n0.647610 0.797539 0.380339 F\n0.852390 0.797539 0.880339 F\n0.352390 0.202461 0.619661 F\n0.957690 0.121401 0.142342 F\n0.457690 0.878599 0.357658 F\n0.042310 0.878599 0.857658 F\n0.542310 0.121401 0.642342 F\n0.536303 0.109847 0.127237 F\n0.036303 0.890153 0.372763 F\n0.463697 0.890153 0.872763 F\n0.963697 0.109847 0.627237 F\n0.344955 0.519465 0.068311 F\n0.844955 0.480535 0.431689 F\n0.655045 0.480535 0.931689 F\n0.155045 0.519465 0.568311 F\n0.147706 0.524370 0.063927 F\n0.647706 0.475630 0.436073 F\n0.852294 0.475630 0.936073 F\n0.352294 0.524370 0.563927 F\n0.341100 0.662254 0.284968 F\n0.841100 0.337746 0.215032 F\n0.658900 0.337746 0.715032 F\n0.158900 0.662254 0.784968 F\n0.332175 0.436731 0.209872 F\n0.832175 0.563269 0.290128 F\n0.667825 0.563269 0.790128 F\n0.167825 0.436731 0.709872 F\n0.136927 0.455845 0.206064 F\n0.636927 0.544155 0.293936 F\n0.863073 0.544155 0.793936 F\n0.363073 0.455845 0.706064 F\n0.140287 0.676587 0.284005 F\n0.640287 0.323413 0.215995 F\n0.859713 0.323413 0.715995 F\n0.359713 0.676587 0.784005 F\n0.229258 0.398795 0.328914 F\n0.729258 0.601205 0.171086 F\n0.770742 0.601205 0.671086 F\n0.270742 0.398795 0.828914 F\n0.946640 0.671463 0.137343 F\n0.446640 0.328537 0.362657 F\n0.053360 0.328537 0.862657 F\n0.553360 0.671463 0.637343 F\n0.973988 0.856704 0.232443 F\n0.473988 0.143296 0.267557 F\n0.026012 0.143296 0.767557 F\n0.526012 0.856704 0.732443 F\n0.809267 0.909315 0.159530 F\n0.309267 0.090685 0.340470 F\n0.190733 0.090685 0.840470 F\n0.690733 0.909315 0.659530 F\n0.921210 0.947381 0.047535 F\n0.421210 0.052619 0.452465 F\n0.078790 0.052619 0.952465 F\n0.578790 0.947381 0.547535 F\n0.499101 0.657922 0.134501 F\n0.999101 0.342078 0.365499 F\n0.500899 0.342078 0.865499 F\n0.000899 0.657922 0.634501 F\n0.580073 0.848328 0.213197 F\n0.080073 0.151672 0.286803 F\n0.419927 0.151672 0.786803 F\n0.919927 0.848328 0.713197 F\n0.635145 0.884966 0.077353 F\n0.135145 0.115034 0.422647 F\n0.364855 0.115034 0.922647 F\n0.864855 0.884966 0.577353 F\n0.437257 0.926920 0.053134 F\n0.937257 0.073080 0.446866 F\n0.562743 0.073080 0.946866 F\n0.062743 0.926920 0.553134 F\n0.466857 0.321471 0.021096 F\n0.966857 0.678529 0.478904 F\n0.533143 0.678529 0.978904 F\n0.033143 0.321471 0.521096 F\n0.021404 0.316976 0.020030 F\n0.521403 0.683024 0.479970 F\n0.978596 0.683024 0.979970 F\n0.478596 0.316976 0.520030 F\n0.152666 0.604400 0.926312 F\n0.652666 0.395600 0.573688 F\n0.847334 0.395600 0.073688 F\n0.347334 0.604400 0.426312 F\n0.249521 0.772857 0.007939 F\n0.749521 0.227143 0.492061 F\n0.750479 0.227143 0.992061 F\n0.250479 0.772857 0.507939 F\n0.248117 0.346828 0.990819 F\n0.748117 0.653172 0.509181 F\n0.751883 0.653172 0.009181 F\n0.251883 0.346828 0.490819 F\n0.353034 0.601943 0.930323 F\n0.853034 0.398057 0.569677 F\n0.646966 0.398057 0.069677 F\n0.146966 0.601943 0.430323 F\n",
"nsites": 144,
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"elements": [
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"chemical_system": "F-Sb",
"density": 3.8966507127328467,
"density_atomic": 0.06020083264391927,
"volume": 2391.993493707019,
"volume_molar": 10.003417719519335,
"formula_full": "Sb28 F116",
"formula_reduced": "Sb7F29",
"formula_anonymous": "A7B29",
"energy": -718.48876505,
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"updated_at": "2021-11-28T01:38:24.571000Z",
"spacegroup": 14
},
{
"id": "mp-760349",
"created_at": "2022-09-04T14:47:59.902176Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.997492 -0.008101 0.014439\n3.965029 -7.468818 -0.020227\n3.934019 2.051894 -13.884735\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.151313 0.253785 0.330825 Li\n0.151426 0.794385 0.131731 Li\n0.150451 0.295107 0.632605 Li\n0.150581 0.725275 0.461285 Li\n0.150736 0.225130 0.960540 Li\n0.148832 0.753448 0.831929 Li\n0.848848 0.246716 0.168397 Li\n0.848403 0.776062 0.038214 Li\n0.849436 0.274545 0.538981 Li\n0.849755 0.704873 0.368205 Li\n0.848816 0.205442 0.868578 Li\n0.849282 0.746224 0.669042 Li\n0.042721 0.478937 0.826396 Mn\n0.561393 0.217516 0.071977 Mn\n0.046020 0.977285 0.325245 V\n0.437059 0.281372 0.426155 V\n0.560143 0.719294 0.574919 V\n0.438437 0.781766 0.928091 V\n0.953559 0.523599 0.173863 V\n0.953552 0.021999 0.675035 V\n0.249949 0.083347 0.125376 P\n0.250109 0.019010 0.479623 P\n0.250590 0.521787 0.270408 P\n0.251636 0.018832 0.768758 P\n0.250659 0.583976 0.625527 P\n0.252348 0.517608 0.979595 P\n0.751196 0.478783 0.020861 P\n0.749077 0.416914 0.374961 P\n0.748339 0.980462 0.229344 P\n0.749235 0.479333 0.730087 P\n0.749557 0.980690 0.520686 P\n0.749849 0.917726 0.874787 P\n0.096501 0.261201 0.104846 O\n0.190611 0.066670 0.234351 O\n0.098550 0.614875 0.078494 O\n0.097669 0.114056 0.578133 O\n0.096585 0.479137 0.268867 O\n0.420840 0.088172 0.099715 O\n0.266048 0.176594 0.431344 O\n0.189503 0.723238 0.254936 O\n0.198733 0.213160 0.749727 O\n0.264023 0.498425 0.374772 O\n0.420695 0.395431 0.195696 O\n0.097694 0.761090 0.603907 O\n0.264112 0.925795 0.062522 O\n0.267388 0.425848 0.561655 O\n0.577467 0.108993 0.307786 O\n0.196102 0.566764 0.733064 O\n0.193034 0.923134 0.416976 O\n0.195386 0.422449 0.917133 O\n0.731556 0.004155 0.126925 O\n0.578264 0.618166 0.002927 O\n0.577685 0.116833 0.502383 O\n0.099650 0.974186 0.767766 O\n0.736026 0.323904 0.069714 O\n0.578234 0.408036 0.401170 O\n0.422438 0.593175 0.597724 O\n0.269487 0.676799 0.932355 O\n0.901033 0.023351 0.231648 O\n0.421798 0.883429 0.497735 O\n0.423949 0.382467 0.996708 O\n0.268974 0.994256 0.871944 O\n0.807405 0.578118 0.083241 O\n0.807084 0.076445 0.583175 O\n0.807534 0.434063 0.266659 O\n0.424948 0.885219 0.692163 O\n0.732802 0.574857 0.438562 O\n0.734434 0.077548 0.934088 O\n0.902286 0.239379 0.395686 O\n0.579076 0.608387 0.806693 O\n0.731399 0.503984 0.626694 O\n0.806225 0.780679 0.246084 O\n0.807414 0.279008 0.746111 O\n0.733407 0.823073 0.568549 O\n0.578231 0.906516 0.900566 O\n0.902877 0.520895 0.728799 O\n0.901578 0.885889 0.422083 O\n0.902660 0.382881 0.922835 O\n0.806362 0.932233 0.765222 O\n0.900926 0.745804 0.897846 O\n",
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"density": 2.914465649417805,
"density_atomic": 0.08569597540166989,
"volume": 933.5327548934241,
"volume_molar": 7.027332067548474,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"spacegroup": 1
},
{
"id": "mp-1196747",
"created_at": "2022-09-04T14:47:46.264258Z",
"structure_string": "Pu4 B28 I4 O56\n1.0\n16.964068 0.000000 0.000000\n0.000000 8.180977 0.000000\n0.000000 8.028087 9.880676\nPu B I O\n4 28 4 56\ndirect\n0.839097 0.505968 0.712745 Pu\n0.660903 0.505968 0.212745 Pu\n0.160903 0.494032 0.287255 Pu\n0.339097 0.494032 0.787255 Pu\n0.918382 0.147580 0.201393 B\n0.581618 0.147580 0.701393 B\n0.081618 0.852420 0.798607 B\n0.418382 0.852420 0.298607 B\n0.806494 0.960117 0.348347 B\n0.693506 0.960117 0.848347 B\n0.193506 0.039883 0.651653 B\n0.306494 0.039883 0.151653 B\n0.791469 0.867987 0.731142 B\n0.708531 0.867987 0.231142 B\n0.208531 0.132013 0.268858 B\n0.291469 0.132013 0.768858 B\n0.788369 0.224131 0.090475 B\n0.711631 0.224131 0.590475 B\n0.211631 0.775869 0.909525 B\n0.288369 0.775869 0.409525 B\n0.759925 0.589070 0.458487 B\n0.740075 0.589070 0.958487 B\n0.240075 0.410930 0.541513 B\n0.259925 0.410930 0.041513 B\n0.931212 0.783683 0.783477 B\n0.568788 0.783683 0.283476 B\n0.068788 0.216317 0.216523 B\n0.431212 0.216317 0.716523 B\n0.733207 0.070944 0.983509 B\n0.766793 0.070944 0.483509 B\n0.266793 0.929056 0.016491 B\n0.233207 0.929056 0.516491 B\n0.610813 0.610212 0.712514 I\n0.889187 0.610212 0.212514 I\n0.389187 0.389788 0.287486 I\n0.110813 0.389788 0.787486 I\n0.867785 0.901182 0.765275 O\n0.632215 0.901182 0.265275 O\n0.132215 0.098818 0.234725 O\n0.367785 0.098818 0.734725 O\n0.784158 0.742128 0.465469 O\n0.715842 0.742128 0.965469 O\n0.215842 0.257872 0.534531 O\n0.284158 0.257872 0.034531 O\n0.769218 0.227194 0.976957 O\n0.730782 0.227194 0.476957 O\n0.230782 0.772806 0.023043 O\n0.269218 0.772806 0.523043 O\n0.732672 0.011290 0.720926 O\n0.767328 0.011290 0.220926 O\n0.267328 0.988710 0.279074 O\n0.232672 0.988710 0.779074 O\n0.794798 0.889734 0.606738 O\n0.705202 0.889734 0.106738 O\n0.205202 0.110266 0.393262 O\n0.294798 0.110266 0.893262 O\n0.997354 0.193890 0.182116 O\n0.502646 0.193890 0.682116 O\n0.002646 0.806110 0.817884 O\n0.497354 0.806110 0.317884 O\n0.870195 0.266835 0.090491 O\n0.629805 0.266835 0.590491 O\n0.129805 0.733165 0.909509 O\n0.370195 0.733165 0.409509 O\n0.890137 0.984990 0.327194 O\n0.609863 0.984990 0.827194 O\n0.109863 0.015010 0.672806 O\n0.390137 0.015010 0.172806 O\n0.761512 0.388834 0.577775 O\n0.738488 0.388834 0.077775 O\n0.238488 0.611166 0.422225 O\n0.261512 0.611166 0.922225 O\n0.917103 0.625778 0.771828 O\n0.582897 0.625778 0.271828 O\n0.082897 0.374222 0.228172 O\n0.417103 0.374222 0.728172 O\n0.764328 0.646512 0.835316 O\n0.735672 0.646512 0.335316 O\n0.235672 0.353488 0.164684 O\n0.264328 0.353488 0.664684 O\n0.886449 0.249405 0.825759 O\n0.613551 0.249405 0.325759 O\n0.113551 0.750595 0.174241 O\n0.386449 0.750595 0.674241 O\n0.726726 0.105108 0.865528 O\n0.773274 0.105108 0.365528 O\n0.273274 0.894892 0.134472 O\n0.226726 0.894892 0.634472 O\n0.914830 0.579021 0.587898 O\n0.585170 0.579021 0.087898 O\n0.085170 0.420979 0.412102 O\n0.414830 0.420979 0.912102 O\n",
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"volume": 1371.2664003997186,
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"formula_full": "Pu4 B28 I4 O56",
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},
{
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