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{
"id": "mp-744242",
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"structure_string": "Na4 Te1 Mo6 H40 N2 O40\n1.0\n10.909481 0.000000 0.000000\n-5.264541 10.132780 0.000000\n-3.713103 -4.018255 10.099397\nNa Te Mo H N O\n4 1 6 40 2 40\ndirect\n0.379431 0.547041 0.883544 Na\n0.620569 0.452959 0.116456 Na\n0.657556 0.096406 0.345360 Na\n0.342444 0.903594 0.654640 Na\n0.000000 0.000000 0.000000 Te\n0.285728 0.281414 0.450022 Mo\n0.714272 0.718586 0.549978 Mo\n0.891019 0.091013 0.719210 Mo\n0.108981 0.908987 0.280790 Mo\n0.091868 0.368980 0.055908 Mo\n0.908132 0.631020 0.944092 Mo\n0.335405 0.655822 0.369717 H\n0.664595 0.344178 0.630283 H\n0.157888 0.668836 0.552292 H\n0.842112 0.331164 0.447708 H\n0.603395 0.103702 0.599752 H\n0.396605 0.896298 0.400248 H\n0.196848 0.547549 0.117133 H\n0.803152 0.452451 0.882867 H\n0.264531 0.266074 0.954221 H\n0.735469 0.733926 0.045779 H\n0.351599 0.240572 0.783898 H\n0.648401 0.759428 0.216102 H\n0.196768 0.417439 0.352869 H\n0.803232 0.582561 0.647131 H\n0.584122 0.635365 0.686876 H\n0.415878 0.364635 0.313124 H\n0.418435 0.909665 0.940258 H\n0.581565 0.090335 0.059742 H\n0.084461 0.562590 0.855728 H\n0.915539 0.437410 0.144272 H\n0.774580 0.046989 0.056801 H\n0.225420 0.953011 0.943199 H\n0.283693 0.623495 0.674023 H\n0.716307 0.376505 0.325977 H\n0.395513 0.669620 0.595205 H\n0.604487 0.330380 0.404795 H\n0.727227 0.987209 0.864586 H\n0.272773 0.012791 0.135414 H\n0.889888 0.549476 0.353174 H\n0.110112 0.450524 0.646826 H\n0.040267 0.643582 0.606175 H\n0.959733 0.356418 0.393825 H\n0.132842 0.023285 0.647648 H\n0.867158 0.976715 0.352352 H\n0.916383 0.079863 0.197445 H\n0.083617 0.920137 0.802555 H\n0.781859 0.198882 0.843633 H\n0.218141 0.801118 0.156367 H\n0.853877 0.633693 0.135503 H\n0.146123 0.366307 0.864497 H\n0.563067 0.653461 0.599300 N\n0.436933 0.346539 0.400700 N\n0.118994 0.086929 0.335654 O\n0.881006 0.913071 0.664346 O\n0.219815 0.393742 0.209709 O\n0.780185 0.606258 0.790291 O\n0.195854 0.388435 0.430219 O\n0.804146 0.611565 0.569781 O\n0.373294 0.299111 0.613699 O\n0.626706 0.700889 0.386301 O\n0.792439 0.966121 0.833096 O\n0.207561 0.033879 0.166904 O\n0.891203 0.086917 0.109700 O\n0.108797 0.913083 0.890300 O\n0.105009 0.194780 0.975936 O\n0.894991 0.805220 0.024064 O\n0.883133 0.234014 0.844899 O\n0.116867 0.765986 0.155101 O\n0.074259 0.210632 0.736922 O\n0.925741 0.789368 0.263078 O\n0.774841 0.074343 0.567040 O\n0.225159 0.925657 0.432960 O\n0.945163 0.387883 0.089706 O\n0.054837 0.612117 0.910294 O\n0.190525 0.446273 0.947497 O\n0.809475 0.553727 0.052503 O\n0.367414 0.324673 0.951987 O\n0.632586 0.675327 0.048013 O\n0.628149 0.781551 0.134890 O\n0.371851 0.218449 0.865110 O\n0.814791 0.465268 0.272372 O\n0.185209 0.534732 0.727628 O\n0.081026 0.693249 0.552753 O\n0.918974 0.306751 0.447247 O\n0.475338 0.902969 0.884849 O\n0.524662 0.097031 0.115151 O\n0.664743 0.306072 0.370750 O\n0.335257 0.693928 0.629250 O\n0.375750 0.966397 0.043254 O\n0.624250 0.033603 0.956746 O\n0.458530 0.975128 0.379001 O\n0.541470 0.024872 0.620999 O\n",
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"density_atomic": 0.08330187953578833,
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"formula_full": "Na4 Te1 Mo6 H40 N2 O40",
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{
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"structure_string": "Te8 S4 O16 F24\n1.0\n9.060342 0.000000 0.000000\n0.000000 9.082993 0.000000\n0.000000 0.000000 10.147718\nTe S O F\n8 4 16 24\ndirect\n0.043364 0.141818 0.045106 Te\n0.554088 0.834606 0.083688 Te\n0.445912 0.334606 0.416312 Te\n0.543364 0.358182 0.954894 Te\n0.945912 0.165394 0.583688 Te\n0.054088 0.665394 0.916312 Te\n0.956636 0.641818 0.454894 Te\n0.456636 0.858182 0.545106 Te\n0.831504 0.951410 0.292475 S\n0.331504 0.548590 0.707525 S\n0.168496 0.451410 0.207525 S\n0.668496 0.048590 0.792475 S\n0.550428 0.159597 0.826149 O\n0.362523 0.488457 0.841904 O\n0.137477 0.511543 0.341904 O\n0.449572 0.659597 0.673851 O\n0.683999 0.878563 0.286957 O\n0.829129 0.070198 0.391942 O\n0.670871 0.929802 0.891942 O\n0.816001 0.121437 0.786957 O\n0.170871 0.570198 0.108058 O\n0.050428 0.340403 0.173851 O\n0.637477 0.988457 0.658096 O\n0.949572 0.840403 0.326149 O\n0.862523 0.011543 0.158096 O\n0.183999 0.621437 0.713043 O\n0.316001 0.378563 0.213043 O\n0.329129 0.429802 0.608058 O\n0.500596 0.533460 0.392527 F\n0.340766 0.939028 0.680353 F\n0.892023 0.687895 0.034942 F\n0.000596 0.966540 0.607473 F\n0.107977 0.187895 0.465058 F\n0.499404 0.033460 0.107473 F\n0.574448 0.546060 0.048286 F\n0.925552 0.453940 0.548285 F\n0.999404 0.466540 0.892527 F\n0.392023 0.812105 0.965058 F\n0.724348 0.292120 0.032504 F\n0.918171 0.719779 0.782604 F\n0.840766 0.560972 0.319647 F\n0.425552 0.046060 0.451715 F\n0.607977 0.312105 0.534942 F\n0.581829 0.280221 0.282604 F\n0.418171 0.780221 0.217396 F\n0.081829 0.219779 0.717396 F\n0.224348 0.207880 0.967496 F\n0.275652 0.792120 0.467496 F\n0.659234 0.439028 0.819647 F\n0.159234 0.060972 0.180353 F\n0.074448 0.953940 0.951715 F\n0.775652 0.707880 0.532504 F\n",
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"spacegroup": 19
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{
"id": "mp-1026563",
"created_at": "2022-09-04T14:40:41.708870Z",
"structure_string": "Ba1 Mg14 Cr1\n1.0\n6.604123 0.082053 0.000000\n-3.231002 5.596258 0.000000\n0.000000 0.000000 10.567594\nBa Mg Cr\n1 14 1\ndirect\n0.157021 0.328510 0.125000 Ba\n0.167427 0.333713 0.625000 Mg\n0.161513 0.830756 0.625000 Mg\n0.654161 0.318409 0.125000 Mg\n0.666460 0.337543 0.625000 Mg\n0.654161 0.835752 0.125000 Mg\n0.666460 0.828917 0.625000 Mg\n0.340076 0.160573 0.386664 Mg\n0.340076 0.160573 0.863336 Mg\n0.340076 0.679504 0.386664 Mg\n0.340076 0.679504 0.863336 Mg\n0.825203 0.162602 0.392465 Mg\n0.825203 0.162602 0.857535 Mg\n0.842389 0.671195 0.363482 Mg\n0.842389 0.671195 0.886518 Mg\n0.177306 0.838653 0.125000 Cr\n",
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{
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"structure_string": "Ce4 N8 F24\n1.0\n7.491746 0.000000 0.000000\n-0.039248 8.631424 0.000000\n-0.113919 -0.082827 15.638799\nCe N F\n4 8 24\ndirect\n0.250844 0.999464 0.999503 Ce\n0.751015 0.499139 0.498859 Ce\n0.750809 0.999518 0.998865 Ce\n0.251029 0.498875 0.499551 Ce\n0.044076 0.899501 0.694009 N\n0.542400 0.595677 0.805793 N\n0.959446 0.402378 0.805265 N\n0.458990 0.098183 0.693744 N\n0.942469 0.090380 0.307793 N\n0.457301 0.400237 0.194218 N\n0.044346 0.597025 0.193266 N\n0.545256 0.926549 0.318109 N\n0.250379 0.733927 0.500797 F\n0.746871 0.764534 0.997595 F\n0.754666 0.234448 0.997272 F\n0.251534 0.263858 0.500361 F\n0.750850 0.264215 0.497786 F\n0.254309 0.234483 0.000788 F\n0.247256 0.764473 0.000870 F\n0.750577 0.734056 0.497806 F\n0.154496 0.815792 0.743445 F\n0.651555 0.680475 0.756633 F\n0.849780 0.316188 0.755716 F\n0.348984 0.182253 0.742853 F\n0.855357 0.185318 0.254196 F\n0.348224 0.315244 0.243326 F\n0.153470 0.682832 0.243250 F\n0.626839 0.826916 0.265041 F\n0.000715 0.996230 0.914295 F\n0.503773 0.502053 0.584075 F\n0.001199 0.497351 0.584105 F\n0.497749 0.001332 0.914295 F\n0.000922 0.002370 0.083975 F\n0.498069 0.496233 0.414240 F\n0.000881 0.500370 0.414245 F\n0.503564 0.998124 0.084054 F\n",
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{
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"structure_string": "La2 Er4 Se8\n1.0\n-4.403346 4.403346 4.368309\n4.403346 -4.403346 4.368309\n4.403346 4.403346 -4.368309\nLa Er Se\n2 4 8\ndirect\n0.500000 0.500000 0.000000 La\n0.750000 0.250000 0.500000 La\n0.006323 0.875000 0.631323 Er\n0.243677 0.375000 0.368677 Er\n0.125000 0.756323 0.131323 Er\n0.625000 0.993677 0.868677 Er\n0.018136 0.265630 0.902292 Se\n0.363338 0.115844 0.097708 Se\n0.231864 0.634156 0.747494 Se\n0.886662 0.484370 0.252506 Se\n0.365844 0.113338 0.597708 Se\n0.515630 0.768136 0.402292 Se\n0.734370 0.636662 0.752506 Se\n0.884156 0.981864 0.247494 Se\n",
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{
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"structure_string": "La2 H2 Br4\n1.0\n2.068922 -3.583478 0.000000\n2.068922 3.583478 0.000000\n0.000000 0.000000 14.839681\nLa H Br\n2 2 4\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.333333 0.666667 0.118987 Br\n0.666667 0.333333 0.881013 Br\n0.666667 0.333333 0.618987 Br\n0.333333 0.666667 0.381013 Br\n",
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"elements": [
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"H",
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],
"chemical_system": "Br-H-La",
"density": 4.5236962813838195,
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"formula_full": "La2 H2 Br4",
"formula_reduced": "LaHBr2",
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"updated_at": "2021-11-28T01:35:07.711000Z",
"spacegroup": 194
},
{
"id": "mp-1048915",
"created_at": "2022-09-04T14:40:43.036872Z",
"structure_string": "Ca4 Mn8 P8 O32\n1.0\n2.547062 8.745021 0.000000\n-2.547062 8.745021 0.000000\n0.000000 8.320090 15.376993\nCa Mn P O\n4 8 8 32\ndirect\n0.480367 0.833905 0.855726 Ca\n0.164899 0.516185 0.645413 Ca\n0.833905 0.480367 0.355726 Ca\n0.516185 0.164899 0.145413 Ca\n0.197473 0.616363 0.960468 Mn\n0.383407 0.799859 0.539357 Mn\n0.799859 0.383407 0.039357 Mn\n0.504403 0.001946 0.998756 Mn\n0.616363 0.197473 0.460468 Mn\n0.651827 0.347450 0.249972 Mn\n0.347450 0.651827 0.749972 Mn\n0.001946 0.504403 0.498756 Mn\n0.049964 0.514204 0.867292 P\n0.770265 0.194034 0.609144 P\n0.947153 0.486065 0.133523 P\n0.194034 0.770265 0.109144 P\n0.514204 0.049964 0.367292 P\n0.486065 0.947153 0.633523 P\n0.226182 0.805265 0.391071 P\n0.805265 0.226182 0.891071 P\n0.698900 0.805200 0.107558 O\n0.797354 0.357653 0.928514 O\n0.805200 0.698900 0.607558 O\n0.805601 0.350240 0.538570 O\n0.190258 0.360207 0.055379 O\n0.565271 0.343631 0.688891 O\n0.648097 0.189277 0.960046 O\n0.886207 0.062864 0.129569 O\n0.189277 0.648097 0.460046 O\n0.640724 0.196159 0.573215 O\n0.869449 0.376400 0.144669 O\n0.602959 0.949922 0.287480 O\n0.196159 0.640724 0.073215 O\n0.062864 0.886207 0.629569 O\n0.299894 0.195421 0.893557 O\n0.124292 0.627751 0.855367 O\n0.949922 0.602959 0.787480 O\n0.350240 0.805601 0.038570 O\n0.376400 0.869449 0.644669 O\n0.398524 0.045466 0.712731 O\n0.934136 0.113428 0.370200 O\n0.360207 0.190258 0.555379 O\n0.113428 0.934136 0.870200 O\n0.343631 0.565271 0.188891 O\n0.357653 0.797354 0.428514 O\n0.195421 0.299894 0.393557 O\n0.045466 0.398524 0.212731 O\n0.642628 0.805141 0.445381 O\n0.805141 0.642628 0.945381 O\n0.654638 0.433288 0.810927 O\n0.433288 0.654638 0.310927 O\n0.627751 0.124292 0.355367 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.295751033455945,
"density_atomic": 0.07591044861138312,
"volume": 685.0176879629502,
"volume_molar": 7.933217192312776,
"formula_full": "Ca4 Mn8 P8 O32",
"formula_reduced": "CaMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -428.0748520099999,
"energy_per_atom": -8.232208692499999,
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"energy_uncorrected": -392.74685201,
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"updated_at": "2021-11-28T01:35:08.386000Z",
"spacegroup": 9
},
{
"id": "mp-758849",
"created_at": "2022-09-04T14:40:43.062630Z",
"structure_string": "Cu2 Sn2 P4 O16\n1.0\n6.095140 0.000000 0.000000\n0.000000 4.957332 0.000000\n0.000000 0.334510 10.050185\nCu Sn P O\n2 2 4 16\ndirect\n0.250000 0.896662 0.707209 Cu\n0.750000 0.103338 0.292791 Cu\n0.750000 0.461825 0.781951 Sn\n0.250000 0.538175 0.218049 Sn\n0.250000 0.410627 0.898161 P\n0.750000 0.917038 0.595337 P\n0.250000 0.082962 0.404663 P\n0.750000 0.589373 0.101839 P\n0.750000 0.674489 0.951249 O\n0.250000 0.717368 0.879657 O\n0.045803 0.275609 0.831503 O\n0.454197 0.275609 0.831503 O\n0.943291 0.760787 0.671300 O\n0.556709 0.760787 0.671300 O\n0.750000 0.221314 0.620323 O\n0.250000 0.133893 0.552435 O\n0.750000 0.866107 0.447565 O\n0.250000 0.778686 0.379677 O\n0.056709 0.239213 0.328700 O\n0.443291 0.239213 0.328700 O\n0.545803 0.724391 0.168497 O\n0.954197 0.724391 0.168497 O\n0.750000 0.282632 0.120343 O\n0.250000 0.325511 0.048751 O\n",
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"elements": [
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],
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"volume": 303.6726971851488,
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"formula_full": "Cu2 Sn2 P4 O16",
"formula_reduced": "CuSn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -170.40780124,
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"spacegroup": 11
},
{
"id": "mp-555084",
"created_at": "2022-09-04T14:40:43.063923Z",
"structure_string": "Gd2 W2 Cl2 O8\n1.0\n3.724834 5.228005 0.000000\n-3.724834 5.228005 0.000000\n0.000000 2.114961 6.714934\nGd W Cl O\n2 2 2 8\ndirect\n0.221696 0.221696 0.882185 Gd\n0.778304 0.778304 0.117815 Gd\n0.362670 0.362670 0.267352 W\n0.637330 0.637330 0.732648 W\n0.988044 0.988044 0.769026 Cl\n0.011956 0.011956 0.230974 Cl\n0.543498 0.543498 0.199331 O\n0.456502 0.456502 0.800669 O\n0.111069 0.491408 0.154759 O\n0.888931 0.508592 0.845241 O\n0.491408 0.111069 0.154759 O\n0.508592 0.888931 0.845241 O\n0.706577 0.706577 0.466194 O\n0.293423 0.293423 0.533806 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Gd-O-W",
"density": 5.594359495933487,
"density_atomic": 0.053531988313307924,
"volume": 261.5258734284606,
"volume_molar": 11.24961158691524,
"formula_full": "Gd2 W2 Cl2 O8",
"formula_reduced": "GdWClO4",
"formula_anonymous": "ABCD4",
"energy": -135.65628755,
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"spacegroup": 12
}
]
}