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{
"id": "mp-1204318",
"created_at": "2022-09-04T14:43:11.244514Z",
"structure_string": "Na4 Mo12 O44\n1.0\n7.456233 0.000000 0.000000\n0.000000 8.791285 0.000000\n0.000000 0.000000 15.182076\nNa Mo O\n4 12 44\ndirect\n0.750000 0.472352 0.806511 Na\n0.750000 0.972352 0.693489 Na\n0.250000 0.527648 0.193489 Na\n0.250000 0.027648 0.306511 Na\n0.750000 0.291578 0.573671 Mo\n0.750000 0.791578 0.926329 Mo\n0.250000 0.708422 0.426329 Mo\n0.250000 0.208422 0.073671 Mo\n0.998940 0.616903 0.608153 Mo\n0.501060 0.116903 0.891847 Mo\n0.498940 0.383097 0.391847 Mo\n0.001060 0.883097 0.108153 Mo\n0.001060 0.383097 0.391847 Mo\n0.498940 0.883097 0.108153 Mo\n0.501060 0.616903 0.608153 Mo\n0.998940 0.116903 0.891847 Mo\n0.750000 0.104558 0.538834 O\n0.750000 0.604558 0.961166 O\n0.250000 0.895442 0.461166 O\n0.250000 0.395442 0.038834 O\n0.750000 0.274107 0.688342 O\n0.750000 0.774107 0.811658 O\n0.250000 0.725893 0.311658 O\n0.250000 0.225893 0.188342 O\n0.022678 0.549608 0.714618 O\n0.477322 0.049608 0.785382 O\n0.522678 0.450392 0.285382 O\n0.977322 0.950392 0.214618 O\n0.977322 0.450392 0.285382 O\n0.522678 0.950392 0.214618 O\n0.477322 0.549608 0.714618 O\n0.022678 0.049608 0.785382 O\n0.954160 0.808627 0.619598 O\n0.545840 0.308627 0.880402 O\n0.454160 0.191373 0.380402 O\n0.045840 0.691373 0.119598 O\n0.045840 0.191373 0.380402 O\n0.454160 0.691373 0.119598 O\n0.545840 0.808627 0.619598 O\n0.954160 0.308627 0.880402 O\n0.750000 0.551733 0.587351 O\n0.750000 0.051733 0.912649 O\n0.250000 0.448267 0.412649 O\n0.250000 0.948267 0.087351 O\n0.997935 0.367193 0.547709 O\n0.502065 0.867193 0.952291 O\n0.497935 0.632807 0.452291 O\n0.002065 0.132807 0.047709 O\n0.002065 0.632807 0.452291 O\n0.497935 0.132807 0.047709 O\n0.502065 0.367193 0.547709 O\n0.997935 0.867193 0.952291 O\n0.250000 0.622478 0.569734 O\n0.250000 0.122478 0.930266 O\n0.750000 0.377522 0.430266 O\n0.750000 0.877522 0.069734 O\n0.750000 0.759240 0.422595 O\n0.750000 0.259240 0.077405 O\n0.250000 0.240760 0.577405 O\n0.250000 0.740760 0.922595 O\n",
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"spacegroup": 62
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{
"id": "mp-1232104",
"created_at": "2022-09-04T14:43:11.275386Z",
"structure_string": "Sm8 Mg4 S16\n1.0\n7.498769 -0.116516 0.677750\n-0.190363 8.712741 1.311240\n0.247720 0.319282 11.821956\nSm Mg S\n8 4 16\ndirect\n0.136499 0.706779 0.657857 Sm\n0.863501 0.293221 0.342143 Sm\n0.248490 0.870830 0.997296 Sm\n0.751510 0.129170 0.002704 Sm\n0.368420 0.552544 0.334200 Sm\n0.631580 0.447456 0.665800 Sm\n0.361200 0.027275 0.346946 Sm\n0.638800 0.972725 0.653054 Sm\n0.139230 0.207057 0.687371 Mg\n0.860770 0.792943 0.312629 Mg\n0.246015 0.392074 0.992717 Mg\n0.753985 0.607926 0.007283 Mg\n0.100978 0.641440 0.886415 S\n0.899022 0.358560 0.113585 S\n0.113887 0.164322 0.894828 S\n0.886113 0.835678 0.105172 S\n0.151314 0.770188 0.393881 S\n0.848686 0.229812 0.606119 S\n0.201450 0.280627 0.376182 S\n0.798550 0.719373 0.623818 S\n0.296767 0.993688 0.608000 S\n0.703233 0.006312 0.392000 S\n0.301159 0.456476 0.603728 S\n0.698841 0.543524 0.396272 S\n0.399946 0.080033 0.119499 S\n0.600054 0.919967 0.880501 S\n0.403012 0.590719 0.105326 S\n0.596988 0.409281 0.894674 S\n",
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"elements": [
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"density": 3.9231493582207695,
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"formula_full": "Sm8 Mg4 S16",
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{
"id": "mp-1045577",
"created_at": "2022-09-04T14:43:11.181001Z",
"structure_string": "Zn2 Sn2 P8 O24\n1.0\n4.372475 6.214767 0.000000\n-4.372475 6.214767 0.000000\n0.000000 5.534051 9.496827\nZn Sn P O\n2 2 8 24\ndirect\n0.992827 0.007173 0.250000 Zn\n0.007173 0.992827 0.750000 Zn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.703548 0.684333 0.316967 P\n0.315667 0.296452 0.183033 P\n0.296452 0.315667 0.683033 P\n0.684333 0.703548 0.816967 P\n0.755263 0.271583 0.513542 P\n0.728417 0.244737 0.986458 P\n0.244737 0.728417 0.486458 P\n0.271583 0.755263 0.013542 P\n0.467116 0.710717 0.376194 O\n0.289283 0.532884 0.123806 O\n0.532884 0.289283 0.623806 O\n0.710717 0.467116 0.876194 O\n0.776949 0.498491 0.437776 O\n0.501509 0.223051 0.062224 O\n0.223051 0.501509 0.562224 O\n0.498491 0.776949 0.937776 O\n0.773611 0.646790 0.180394 O\n0.353210 0.226389 0.319606 O\n0.226389 0.353210 0.819606 O\n0.646790 0.773611 0.680394 O\n0.756409 0.858045 0.320285 O\n0.141955 0.243591 0.179715 O\n0.243591 0.141955 0.679715 O\n0.858045 0.756409 0.820285 O\n0.762365 0.185576 0.408837 O\n0.814424 0.237635 0.091163 O\n0.237635 0.814424 0.591163 O\n0.185576 0.762365 0.908837 O\n0.896683 0.174715 0.594689 O\n0.825285 0.103317 0.905311 O\n0.103317 0.825285 0.405311 O\n0.174715 0.896683 0.094689 O\n",
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"elements": [
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],
"chemical_system": "O-P-Sn-Zn",
"density": 3.217320580904199,
"density_atomic": 0.06974961140312672,
"volume": 516.1319077741299,
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"formula_full": "Zn2 Sn2 P8 O24",
"formula_reduced": "ZnSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -259.26680286,
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"updated_at": "2021-11-28T01:36:18.957000Z",
"spacegroup": 15
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{
"id": "mp-556752",
"created_at": "2022-09-04T14:43:11.184153Z",
"structure_string": "Cs4 Tc4 N4 Cl4 O16\n1.0\n6.626295 0.000000 0.000000\n0.000000 8.801257 0.000000\n0.000000 0.000000 11.678253\nCs Tc N Cl O\n4 4 4 4 16\ndirect\n0.278751 0.385278 0.175240 Cs\n0.721249 0.885278 0.324760 Cs\n0.221249 0.614722 0.675240 Cs\n0.778751 0.114722 0.824760 Cs\n0.209841 0.926185 0.055902 Tc\n0.790159 0.426185 0.444098 Tc\n0.290159 0.073815 0.555902 Tc\n0.709841 0.573815 0.944098 Tc\n0.497262 0.973812 0.578387 N\n0.002738 0.026188 0.078387 N\n0.997262 0.526188 0.421613 N\n0.502738 0.473812 0.921613 N\n0.785381 0.283071 0.271579 Cl\n0.714619 0.716929 0.771579 Cl\n0.214619 0.783071 0.228421 Cl\n0.285381 0.216929 0.728421 Cl\n0.183580 0.851670 0.897792 O\n0.119918 0.737925 0.979494 O\n0.089200 0.922280 0.504983 O\n0.316420 0.148330 0.397792 O\n0.430059 0.045563 0.125737 O\n0.069941 0.954437 0.625737 O\n0.589200 0.577720 0.495017 O\n0.683580 0.648330 0.102208 O\n0.880082 0.237925 0.520506 O\n0.910800 0.422280 0.995017 O\n0.410800 0.077720 0.004983 O\n0.380082 0.262075 0.479494 O\n0.930059 0.454437 0.874263 O\n0.569941 0.545563 0.374263 O\n0.816420 0.351670 0.602208 O\n0.619918 0.762075 0.020506 O\n",
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"density_atomic": 0.046984718513275986,
"volume": 681.0725063928625,
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"formula_full": "Cs4 Tc4 N4 Cl4 O16",
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"energy": -192.38049204,
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"spacegroup": 19
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{
"id": "mp-755328",
"created_at": "2022-09-04T14:43:11.189118Z",
"structure_string": "Zr2 Sn4\n1.0\n0.000000 4.853104 4.997058\n2.865931 0.000000 4.997058\n2.865931 4.853104 0.000000\nZr Sn\n2 4\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.918820 0.581180 0.918820 Sn\n0.581180 0.918820 0.581180 Sn\n0.331180 0.668820 0.331180 Sn\n0.668820 0.331180 0.668820 Sn\n",
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"volume": 139.00477343574022,
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"formula_full": "Zr2 Sn4",
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{
"id": "mp-1398431",
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"structure_string": "Ca5 Mn2 N6\n1.0\n4.963433 0.000000 0.000000\n0.000000 6.366691 0.000000\n0.000000 1.546377 6.671894\nCa Mn N\n5 2 6\ndirect\n0.000000 0.694527 0.073381 Ca\n0.500000 0.376777 0.404869 Ca\n0.500000 0.896635 0.341959 Ca\n0.000000 0.608085 0.609086 Ca\n0.500000 0.294386 0.902486 Ca\n0.500000 0.795899 0.796966 Mn\n0.000000 0.209186 0.210298 Mn\n0.500000 0.700517 0.053870 N\n0.000000 0.394520 0.362273 N\n0.500000 0.609342 0.633224 N\n0.000000 0.932640 0.302766 N\n0.000000 0.339542 0.963360 N\n0.500000 0.052268 0.673996 N\n",
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{
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"created_at": "2022-09-04T14:43:11.197119Z",
"structure_string": "Cs4 Zn4 P4 O16\n1.0\n5.499748 0.000000 0.000000\n0.000000 9.402944 0.000000\n0.000000 0.000000 9.505029\nCs Zn P O\n4 4 4 16\ndirect\n0.761950 0.003516 0.796538 Cs\n0.261950 0.496484 0.296538 Cs\n0.261950 0.996484 0.203462 Cs\n0.761950 0.503516 0.703462 Cs\n0.251576 0.325850 0.917363 Zn\n0.751576 0.174150 0.417363 Zn\n0.251576 0.825850 0.582637 Zn\n0.751576 0.674150 0.082637 Zn\n0.751991 0.804322 0.412354 P\n0.251991 0.195678 0.587646 P\n0.751991 0.304322 0.087646 P\n0.251991 0.695678 0.912354 P\n0.576741 0.758051 0.533230 O\n0.076741 0.741949 0.033230 O\n0.662285 0.234890 0.226083 O\n0.576741 0.258051 0.966770 O\n0.011702 0.747982 0.449145 O\n0.162285 0.265110 0.726083 O\n0.511702 0.252018 0.550855 O\n0.011702 0.247982 0.050855 O\n0.255655 0.032772 0.605252 O\n0.076741 0.241949 0.466770 O\n0.755655 0.467228 0.105252 O\n0.755655 0.967228 0.394748 O\n0.255655 0.532772 0.894748 O\n0.162285 0.765110 0.773917 O\n0.662285 0.734890 0.273917 O\n0.511702 0.752018 0.949145 O\n",
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"formula_full": "Cs4 Zn4 P4 O16",
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{
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"structure_string": "Na1 Mg3\n1.0\n4.673527 0.000000 0.000000\n0.000000 4.673527 0.000000\n0.000000 0.000000 4.673527\nNa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
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"spacegroup": 221
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{
"id": "mp-1228615",
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"structure_string": "Ba1 Nb6 Bi6 Pb2 O27\n1.0\n3.959705 0.000000 0.000000\n0.000000 3.959705 0.000000\n-1.979852 -1.979852 38.220489\nBa Nb Bi Pb O\n1 6 6 2 27\ndirect\n0.166667 0.166667 0.333333 Ba\n0.637087 0.637087 0.274173 Nb\n0.304153 0.304153 0.608307 Nb\n0.970823 0.970823 0.941645 Nb\n0.029180 0.029180 0.058360 Nb\n0.696247 0.696247 0.392493 Nb\n0.362510 0.362510 0.725022 Nb\n0.099482 0.099482 0.198963 Bi\n0.766252 0.766252 0.532505 Bi\n0.432896 0.432896 0.865792 Bi\n0.567081 0.567081 0.134162 Bi\n0.233852 0.233852 0.467703 Bi\n0.900437 0.900437 0.800875 Bi\n0.833324 0.833324 0.666649 Pb\n0.500009 0.500009 0.000018 Pb\n0.612216 0.612216 0.224432 O\n0.279193 0.279193 0.558386 O\n0.945867 0.945867 0.891736 O\n0.054141 0.054141 0.108280 O\n0.721117 0.721117 0.442235 O\n0.387466 0.387466 0.774931 O\n0.083294 0.583294 0.166590 O\n0.750039 0.250039 0.500077 O\n0.416667 0.916667 0.833333 O\n0.583294 0.083294 0.166590 O\n0.250039 0.750039 0.500077 O\n0.916667 0.416667 0.833333 O\n0.140068 0.640068 0.280136 O\n0.807153 0.307153 0.614304 O\n0.473833 0.973833 0.947668 O\n0.640068 0.140068 0.280136 O\n0.307153 0.807153 0.614304 O\n0.973833 0.473833 0.947668 O\n0.526181 0.026181 0.052362 O\n0.193265 0.693265 0.386531 O\n0.859500 0.359500 0.718999 O\n0.026181 0.526181 0.052362 O\n0.693265 0.193265 0.386531 O\n0.359500 0.859500 0.718999 O\n0.000031 0.000031 0.000062 O\n0.666667 0.666667 0.333333 O\n0.333302 0.333302 0.666605 O\n",
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