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{
"id": "mp-1198355",
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"structure_string": "Sr4 B22 O44\n1.0\n20.953108 0.000000 0.000000\n0.000000 6.715410 0.000000\n0.000000 3.323914 5.871355\nSr B O\n4 22 44\ndirect\n0.505996 0.018244 0.930992 Sr\n0.005996 0.981756 0.069008 Sr\n0.894046 0.306512 0.380564 Sr\n0.394046 0.693488 0.619436 Sr\n0.518001 0.123748 0.339700 B\n0.018001 0.876252 0.660300 B\n0.541978 0.519117 0.026956 B\n0.041978 0.480883 0.973044 B\n0.522207 0.435177 0.424879 B\n0.022207 0.564823 0.575121 B\n0.538350 0.696658 0.603131 B\n0.038350 0.303342 0.396869 B\n0.640252 0.617306 0.794678 B\n0.140252 0.382694 0.205322 B\n0.878564 0.413631 0.787171 B\n0.378564 0.586369 0.212829 B\n0.852541 0.805193 0.471277 B\n0.352541 0.194807 0.528723 B\n0.872374 0.725553 0.869871 B\n0.372374 0.274447 0.130129 B\n0.860923 0.987252 0.047265 B\n0.360923 0.012748 0.952735 B\n0.756437 0.915775 0.222137 B\n0.256437 0.084225 0.777863 B\n0.711779 0.295738 0.455294 B\n0.211779 0.704262 0.544706 B\n0.508993 0.897671 0.402035 O\n0.008993 0.102329 0.597965 O\n0.520984 0.277332 0.111313 O\n0.020984 0.722668 0.888687 O\n0.518650 0.199244 0.497732 O\n0.018650 0.800756 0.502268 O\n0.524893 0.590080 0.198058 O\n0.024893 0.409920 0.801942 O\n0.611587 0.530719 0.003269 O\n0.111587 0.469281 0.996731 O\n0.510512 0.679315 0.812826 O\n0.010512 0.320685 0.187174 O\n0.515812 0.486408 0.596280 O\n0.015812 0.513592 0.403720 O\n0.607304 0.712107 0.594724 O\n0.107304 0.287893 0.405276 O\n0.706071 0.596494 0.807585 O\n0.206071 0.403506 0.192415 O\n0.890928 0.188915 0.851456 O\n0.390928 0.811085 0.148544 O\n0.876938 0.567365 0.559226 O\n0.376938 0.432635 0.440774 O\n0.872349 0.488472 0.945826 O\n0.372349 0.511528 0.054174 O\n0.866914 0.878407 0.643688 O\n0.366914 0.121593 0.356312 O\n0.782733 0.807859 0.436177 O\n0.282733 0.192141 0.563823 O\n0.884782 0.968872 0.260590 O\n0.384782 0.031128 0.739410 O\n0.883184 0.777728 0.039582 O\n0.383184 0.222272 0.960418 O\n0.791734 0.000932 0.026168 O\n0.291734 0.999068 0.973832 O\n0.690292 0.956559 0.197156 O\n0.190292 0.043441 0.802844 O\n0.651273 0.267961 0.500010 O\n0.151273 0.732039 0.499990 O\n0.773836 0.256982 0.543366 O\n0.273836 0.743018 0.456634 O\n0.758197 0.391080 0.280720 O\n0.258197 0.608920 0.719280 O\n0.636586 0.052647 0.857522 O\n0.136586 0.947353 0.142478 O\n",
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"formula_full": "Sr4 B22 O44",
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"energy": -536.57968164,
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{
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"created_at": "2022-09-04T14:41:25.341556Z",
"structure_string": "Cu6 Ge2 P4 O20\n1.0\n4.561558 0.000000 -1.102115\n0.000000 8.399855 0.000000\n-0.052491 0.000000 9.660534\nCu Ge P O\n6 2 4 20\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.553230 0.435391 0.334459 Cu\n0.446770 0.935391 0.665541 Cu\n0.446770 0.564609 0.665541 Cu\n0.553230 0.064609 0.334459 Cu\n0.815878 0.250000 0.822734 Ge\n0.184122 0.750000 0.177266 Ge\n0.000352 0.250000 0.132064 P\n0.999648 0.750000 0.867936 P\n0.904092 0.750000 0.456395 P\n0.095908 0.250000 0.543605 P\n0.025170 0.250000 0.694734 O\n0.974830 0.750000 0.305266 O\n0.106377 0.250000 0.985657 O\n0.893623 0.750000 0.014343 O\n0.614707 0.425513 0.826078 O\n0.385293 0.925513 0.173922 O\n0.385293 0.574487 0.173922 O\n0.614707 0.074487 0.826078 O\n0.822600 0.401886 0.139143 O\n0.177400 0.901886 0.860857 O\n0.177400 0.598114 0.860857 O\n0.822600 0.098114 0.139143 O\n0.289490 0.250000 0.250078 O\n0.710510 0.750000 0.749922 O\n0.801496 0.250000 0.427789 O\n0.198504 0.750000 0.572211 O\n0.728594 0.598806 0.469453 O\n0.271406 0.098806 0.530547 O\n0.271406 0.401194 0.530547 O\n0.728594 0.901194 0.469453 O\n",
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"spacegroup": 11
},
{
"id": "mp-1235669",
"created_at": "2022-09-04T14:41:25.347421Z",
"structure_string": "Sr2 Li1 O12\n1.0\n4.159789 3.302582 0.587472\n-3.957455 3.176811 -0.938207\n-0.223555 -0.526036 8.680890\nSr Li O\n2 1 12\ndirect\n0.786171 0.942738 0.775982 Sr\n0.169022 0.095693 0.233097 Sr\n0.181135 0.596688 0.581991 Li\n0.174138 0.919749 0.926638 O\n0.937177 0.226419 0.569415 O\n0.764152 0.098947 0.074413 O\n0.129670 0.774822 0.416222 O\n0.288516 0.948771 0.786049 O\n0.924481 0.408124 0.708073 O\n0.662482 0.994889 0.198302 O\n0.109378 0.603358 0.275519 O\n0.543043 0.580343 0.559730 O\n0.501936 0.482907 0.905442 O\n0.532611 0.374723 0.443451 O\n0.458587 0.464329 0.045677 O\n",
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"density": 2.719712868637472,
"density_atomic": 0.06565863401196839,
"volume": 228.45434154578618,
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"formula_full": "Sr2 Li1 O12",
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"formula_anonymous": "AB2C12",
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{
"id": "mp-865915",
"created_at": "2022-09-04T14:41:25.351354Z",
"structure_string": "Li2 Ac1 Pb1\n1.0\n0.000000 3.675402 3.675402\n3.675402 0.000000 3.675402\n3.675402 3.675402 0.000000\nLi Ac Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Pb\n",
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"density_atomic": 0.04028241076485474,
"volume": 99.29892288099813,
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"formula_full": "Li2 Ac1 Pb1",
"formula_reduced": "Li2AcPb",
"formula_anonymous": "ABC2",
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{
"id": "mp-559588",
"created_at": "2022-09-04T14:41:25.351855Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n1.986941 6.600445 0.000000\n-1.986941 6.600445 0.000000\n0.000000 0.276028 9.841065\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.713858 0.713858 0.684741 Sb\n0.286142 0.286142 0.315259 Sb\n0.085942 0.085942 0.738839 S\n0.646421 0.646421 0.449514 S\n0.353579 0.353579 0.550486 S\n0.914058 0.914058 0.261161 S\n0.634478 0.634478 0.075555 Br\n0.365522 0.365522 0.924445 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 258.1251277424016,
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"formula_full": "Cd2 Sb2 S4 Br2",
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{
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"created_at": "2022-09-04T14:41:25.354694Z",
"structure_string": "Ba6 Nd2 Y1 Mo3 O18\n1.0\n4.329001 9.551604 0.000000\n-4.329001 9.551604 0.000000\n0.000000 1.923614 5.779082\nBa Nd Y Mo O\n6 2 1 3 18\ndirect\n0.916358 0.415743 0.334074 Ba\n0.250205 0.749795 0.000000 Ba\n0.584257 0.083642 0.665926 Ba\n0.749795 0.250205 0.000000 Ba\n0.083642 0.584257 0.665926 Ba\n0.415743 0.916358 0.334074 Ba\n0.166681 0.166681 0.833444 Nd\n0.833319 0.833319 0.166556 Nd\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Mo\n0.334982 0.334982 0.164155 Mo\n0.665018 0.665018 0.835845 Mo\n0.899643 0.431968 0.833591 O\n0.231219 0.768781 0.500000 O\n0.568032 0.100357 0.166409 O\n0.768781 0.231219 0.500000 O\n0.100357 0.568032 0.166409 O\n0.431968 0.899643 0.833591 O\n0.751442 0.751442 0.547082 O\n0.422440 0.422440 0.867828 O\n0.089929 0.089929 0.212262 O\n0.910071 0.910071 0.787738 O\n0.577560 0.577560 0.132172 O\n0.248558 0.248558 0.452918 O\n0.067077 0.067077 0.698407 O\n0.729613 0.729613 0.033062 O\n0.402412 0.402412 0.362848 O\n0.932923 0.932923 0.301593 O\n0.597588 0.597588 0.637152 O\n0.270387 0.270387 0.966938 O\n",
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"formula_full": "Ba6 Nd2 Y1 Mo3 O18",
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{
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{
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"created_at": "2022-09-04T14:41:25.898209Z",
"structure_string": "Eu6 Ho2\n1.0\n3.821019 -6.618198 0.000000\n3.821019 6.618198 0.000000\n0.000000 0.000000 6.120320\nEu Ho\n6 2\ndirect\n0.170062 0.340123 0.250000 Eu\n0.659877 0.829938 0.250000 Eu\n0.170062 0.829938 0.250000 Eu\n0.829938 0.659877 0.750000 Eu\n0.340123 0.170062 0.750000 Eu\n0.829938 0.170062 0.750000 Eu\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
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{
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"structure_string": "La21 Mn8 Sb7 C12\n1.0\n0.000000 8.234934 8.234934\n8.234934 0.000000 8.234934\n8.234934 8.234934 0.000000\nLa Mn Sb C\n21 8 7 12\ndirect\n0.000000 0.000000 0.340333 La\n0.659667 0.000000 0.340333 La\n0.000000 0.659667 0.340333 La\n0.659667 0.340333 0.000000 La\n0.000000 0.340333 0.000000 La\n0.000000 0.340333 0.659667 La\n0.340333 0.659667 0.000000 La\n0.340333 0.000000 0.659667 La\n0.340333 0.000000 0.000000 La\n0.000000 0.000000 0.659667 La\n0.000000 0.659667 0.000000 La\n0.659667 0.000000 0.000000 La\n0.635054 0.635054 0.094839 La\n0.635054 0.094839 0.635054 La\n0.094839 0.635054 0.635054 La\n0.635054 0.635054 0.635054 La\n0.364946 0.364946 0.905161 La\n0.364946 0.905161 0.364946 La\n0.905161 0.364946 0.364946 La\n0.364946 0.364946 0.364946 La\n0.500000 0.500000 0.500000 La\n0.801890 0.801890 0.594329 Mn\n0.801890 0.594329 0.801890 Mn\n0.594329 0.801890 0.801890 Mn\n0.801890 0.801890 0.801890 Mn\n0.198110 0.198110 0.405671 Mn\n0.198110 0.405671 0.198110 Mn\n0.405671 0.198110 0.198110 Mn\n0.198110 0.198110 0.198110 Mn\n0.708964 0.708964 0.291036 Sb\n0.291036 0.708964 0.291036 Sb\n0.708964 0.291036 0.291036 Sb\n0.291036 0.291036 0.708964 Sb\n0.708964 0.291036 0.708964 Sb\n0.291036 0.708964 0.708964 Sb\n0.000000 0.000000 0.000000 Sb\n0.893645 0.893645 0.606355 C\n0.606355 0.893645 0.606355 C\n0.893645 0.606355 0.606355 C\n0.606355 0.606355 0.893645 C\n0.893645 0.606355 0.893645 C\n0.606355 0.893645 0.893645 C\n0.106355 0.106355 0.393645 C\n0.393645 0.106355 0.393645 C\n0.106355 0.393645 0.393645 C\n0.393645 0.393645 0.106355 C\n0.106355 0.393645 0.106355 C\n0.393645 0.106355 0.106355 C\n",
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{
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"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.611413 0.000000 0.000000\n-0.673309 8.625282 0.000000\n-3.539628 -3.758637 11.623123\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.995053 0.006210 0.126547 Li\n0.991983 0.004973 0.624620 Li\n0.713994 0.289554 0.376490 Li\n0.500374 0.500776 0.251243 Li\n0.712008 0.287399 0.874464 Li\n0.500000 0.500000 0.500000 Li\n0.287992 0.712601 0.125536 Li\n0.499626 0.499224 0.748757 Li\n0.500000 0.500000 0.000000 Li\n0.286006 0.710446 0.623510 Li\n0.008017 0.995027 0.375380 Li\n0.004947 0.993790 0.873453 Li\n0.942014 0.625204 0.682851 Mn\n0.057986 0.374796 0.317149 Mn\n0.942263 0.622146 0.180836 V\n0.620277 0.942904 0.430351 V\n0.380342 0.057042 0.070726 V\n0.619658 0.942958 0.929274 V\n0.379723 0.057096 0.569649 V\n0.057737 0.377854 0.819164 V\n0.715619 0.287295 0.125082 P\n0.860806 0.663415 0.433034 P\n0.661451 0.862899 0.181818 P\n0.715950 0.287723 0.625208 P\n0.862851 0.661252 0.931002 P\n0.661382 0.866701 0.682523 P\n0.338618 0.133299 0.317477 P\n0.137149 0.338748 0.068998 P\n0.284050 0.712277 0.374792 P\n0.338549 0.137101 0.818182 P\n0.139194 0.336585 0.566966 P\n0.284381 0.712705 0.874918 P\n0.989096 0.659946 0.044805 O\n0.946011 0.611755 0.337679 O\n0.743736 0.171303 0.017850 O\n0.986607 0.661610 0.548223 O\n0.830472 0.263635 0.236797 O\n0.845005 0.842869 0.195247 O\n0.735854 0.461665 0.113585 O\n0.840395 0.847063 0.450057 O\n0.950286 0.598976 0.835293 O\n0.742439 0.172630 0.516644 O\n0.828426 0.258074 0.734400 O\n0.846025 0.854828 0.698152 O\n0.702370 0.544301 0.398472 O\n0.600891 0.949811 0.086531 O\n0.661367 0.987592 0.295769 O\n0.540209 0.262346 0.135554 O\n0.740957 0.463498 0.615533 O\n0.543673 0.704061 0.147583 O\n0.843045 0.843744 0.944399 O\n0.702934 0.544748 0.896993 O\n0.597735 0.951624 0.586569 O\n0.453266 0.293809 0.351138 O\n0.656968 0.990395 0.796250 O\n0.539132 0.265774 0.633998 O\n0.460868 0.734226 0.366002 O\n0.343032 0.009605 0.203750 O\n0.546734 0.706191 0.648862 O\n0.402265 0.048376 0.413431 O\n0.297066 0.455252 0.103007 O\n0.156955 0.156256 0.055601 O\n0.456327 0.295939 0.852417 O\n0.259043 0.536502 0.384467 O\n0.459791 0.737654 0.864446 O\n0.338633 0.012408 0.704231 O\n0.399109 0.050189 0.913469 O\n0.297630 0.455699 0.601528 O\n0.153975 0.145172 0.301848 O\n0.171574 0.741926 0.265600 O\n0.257561 0.827370 0.483356 O\n0.049714 0.401024 0.164707 O\n0.159605 0.152937 0.549943 O\n0.264146 0.538335 0.886415 O\n0.154995 0.157131 0.804753 O\n0.169528 0.736365 0.763203 O\n0.013393 0.338390 0.451777 O\n0.256264 0.828697 0.982150 O\n0.053989 0.388245 0.662321 O\n0.010904 0.340054 0.955195 O\n",
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}