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{
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"results": [
{
"id": "mp-24824",
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"structure_string": "Mn4 H64 C16 Br16 N8\n1.0\n11.950732 0.000000 0.000000\n0.000000 8.304391 0.000000\n0.000000 6.852862 15.398121\nMn H C Br N\n4 64 16 16 8\ndirect\n0.793994 0.258979 0.952860 Mn\n0.206006 0.741021 0.047140 Mn\n0.293994 0.741021 0.547140 Mn\n0.706006 0.258979 0.452860 Mn\n0.471908 0.238024 0.891849 H\n0.971908 0.761976 0.608151 H\n0.528092 0.761976 0.108151 H\n0.028092 0.238024 0.391849 H\n0.478685 0.389229 0.943137 H\n0.978685 0.610771 0.556863 H\n0.521315 0.610771 0.056863 H\n0.021315 0.389229 0.443137 H\n0.449441 0.160449 0.006685 H\n0.949441 0.839551 0.493315 H\n0.550559 0.839551 0.993315 H\n0.050559 0.160449 0.506685 H\n0.324299 0.575002 0.844673 H\n0.824299 0.424998 0.655327 H\n0.675701 0.424998 0.155327 H\n0.175701 0.575002 0.344673 H\n0.318496 0.426099 0.791596 H\n0.818496 0.573901 0.708404 H\n0.681504 0.573901 0.208404 H\n0.181504 0.426099 0.291596 H\n0.195363 0.467901 0.840908 H\n0.695363 0.532099 0.659092 H\n0.921104 0.815634 0.767107 H\n0.304637 0.467901 0.340908 H\n0.466426 0.960919 0.380346 H\n0.966426 0.039081 0.119654 H\n0.533574 0.039081 0.619654 H\n0.804637 0.532099 0.159092 H\n0.599644 0.995412 0.348697 H\n0.099644 0.004588 0.151303 H\n0.400356 0.004588 0.651303 H\n0.900356 0.995412 0.848697 H\n0.283721 0.331049 0.980669 H\n0.783721 0.668951 0.519331 H\n0.716279 0.668951 0.019331 H\n0.216279 0.331049 0.480669 H\n0.488556 0.245261 0.265720 H\n0.988556 0.754739 0.234280 H\n0.511444 0.754739 0.734280 H\n0.011444 0.245261 0.765720 H\n0.545591 0.142907 0.198387 H\n0.045591 0.857093 0.301613 H\n0.454409 0.857093 0.801613 H\n0.954409 0.142907 0.698387 H\n0.401567 0.108743 0.231905 H\n0.901567 0.891257 0.268095 H\n0.598433 0.891257 0.768095 H\n0.098433 0.108743 0.731905 H\n0.277107 0.189951 0.931259 H\n0.777107 0.810049 0.568741 H\n0.722893 0.810049 0.068741 H\n0.222893 0.189951 0.431259 H\n0.542796 0.696242 0.379334 H\n0.042796 0.303758 0.120666 H\n0.457204 0.303758 0.620666 H\n0.957204 0.696242 0.879334 H\n0.434174 0.783671 0.298997 H\n0.934174 0.216329 0.201003 H\n0.565826 0.216329 0.701003 H\n0.065826 0.783671 0.798997 H\n0.578896 0.815634 0.267107 H\n0.078896 0.184366 0.232893 H\n0.421104 0.184366 0.732893 H\n0.033574 0.960919 0.880346 H\n0.562478 0.729004 0.056385 C\n0.937522 0.729004 0.556385 C\n0.437522 0.270996 0.943615 C\n0.062478 0.270996 0.443615 C\n0.981246 0.804223 0.818170 C\n0.481246 0.195777 0.681830 C\n0.018754 0.195777 0.181830 C\n0.518754 0.804223 0.318170 C\n0.013601 0.129127 0.750457 C\n0.513601 0.870873 0.749543 C\n0.986399 0.870873 0.249543 C\n0.486399 0.129127 0.250457 C\n0.213462 0.454159 0.345577 C\n0.286538 0.454159 0.845577 C\n0.786538 0.545841 0.654423 C\n0.713462 0.545841 0.154423 C\n0.791669 0.556488 0.409858 Br\n0.291669 0.443512 0.090142 Br\n0.208331 0.443512 0.590142 Br\n0.708331 0.556488 0.909858 Br\n0.001523 0.276561 0.940435 Br\n0.501523 0.723439 0.559565 Br\n0.998477 0.723439 0.059565 Br\n0.498477 0.276561 0.440435 Br\n0.722261 0.104870 0.862024 Br\n0.222261 0.895130 0.637976 Br\n0.277739 0.895130 0.137976 Br\n0.777739 0.104870 0.362024 Br\n0.761803 0.062196 0.606746 Br\n0.238197 0.937804 0.393254 Br\n0.738197 0.062196 0.106746 Br\n0.261803 0.937804 0.893254 Br\n0.980163 0.972770 0.829846 N\n0.480163 0.027230 0.670154 N\n0.019837 0.027230 0.170154 N\n0.519837 0.972770 0.329846 N\n0.684921 0.695346 0.070722 N\n0.815079 0.695346 0.570722 N\n0.315079 0.304654 0.929278 N\n0.184921 0.304654 0.429278 N\n",
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"elements": [
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"H",
"C",
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],
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"volume": 1528.1642108360395,
"volume_molar": 8.521129613008284,
"formula_full": "Mn4 H64 C16 Br16 N8",
"formula_reduced": "MnH16C4(Br2N)2",
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"energy": -545.60001976,
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"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 14
},
{
"id": "mp-694896",
"created_at": "2022-09-04T14:46:30.215584Z",
"structure_string": "Na4 Ca8 V12 Cu8 O48\n1.0\n-6.266460 6.266460 6.250427\n6.266460 -6.266460 6.250427\n6.266460 6.266460 -6.250427\nNa Ca V Cu O\n4 8 12 8 48\ndirect\n0.000000 0.500000 0.500000 Na\n0.750000 0.750000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.250000 0.250000 0.000000 Na\n0.498483 0.625000 0.373483 Ca\n0.875000 0.501517 0.126517 Ca\n0.998483 0.625000 0.873483 Ca\n0.875000 0.001517 0.626517 Ca\n0.375000 0.748483 0.873483 Ca\n0.251517 0.125000 0.626517 Ca\n0.751517 0.125000 0.126517 Ca\n0.375000 0.248483 0.373483 Ca\n0.500000 0.500000 0.000000 V\n0.375000 0.499949 0.624949 V\n0.249949 0.625000 0.124949 V\n0.875000 0.750051 0.375051 V\n0.749949 0.625000 0.624949 V\n0.250000 0.750000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500051 0.125000 0.875051 V\n0.375000 0.999949 0.124949 V\n0.000051 0.125000 0.375051 V\n0.875000 0.250051 0.875051 V\n0.750000 0.250000 0.500000 V\n0.625000 0.375000 0.250000 Cu\n0.625000 0.375000 0.750000 Cu\n0.125000 0.375000 0.250000 Cu\n0.125000 0.375000 0.750000 Cu\n0.125000 0.875000 0.750000 Cu\n0.625000 0.875000 0.750000 Cu\n0.125000 0.875000 0.250000 Cu\n0.625000 0.875000 0.250000 Cu\n0.242382 0.479730 0.162791 O\n0.832666 0.392736 0.869676 O\n0.638800 0.487604 0.955696 O\n0.512396 0.468092 0.151196 O\n0.332666 0.462990 0.439930 O\n0.607264 0.476940 0.439930 O\n0.829591 0.566939 0.337209 O\n0.726940 0.787010 0.369676 O\n0.107264 0.667334 0.130324 O\n0.920409 0.757618 0.237348 O\n0.520270 0.683061 0.762652 O\n0.933104 0.388800 0.651196 O\n0.111200 0.566896 0.348804 O\n0.742382 0.579591 0.762652 O\n0.712990 0.773060 0.630324 O\n0.531908 0.683104 0.044304 O\n0.933061 0.670409 0.662791 O\n0.229730 0.492382 0.662791 O\n0.433061 0.770270 0.262652 O\n0.023060 0.892736 0.560070 O\n0.237604 0.888800 0.455696 O\n0.218092 0.762396 0.651196 O\n0.816896 0.968092 0.955696 O\n0.212990 0.582666 0.939930 O\n0.037010 0.167334 0.560070 O\n0.433104 0.781908 0.544304 O\n0.031908 0.987604 0.848804 O\n0.012396 0.861200 0.044304 O\n0.226940 0.857264 0.939930 O\n0.816939 0.979730 0.237348 O\n0.020270 0.257618 0.837209 O\n0.316939 0.079591 0.837209 O\n0.718092 0.066896 0.455696 O\n0.537010 0.976940 0.869676 O\n0.507618 0.170409 0.737348 O\n0.138800 0.183104 0.151196 O\n0.316896 0.361200 0.848804 O\n0.729730 0.066939 0.737348 O\n0.329591 0.992382 0.262652 O\n0.142736 0.082666 0.369676 O\n0.523060 0.962990 0.130324 O\n0.420409 0.183061 0.162791 O\n0.642736 0.273060 0.060070 O\n0.917334 0.287010 0.060070 O\n0.737604 0.281908 0.348804 O\n0.417334 0.357264 0.630324 O\n0.611200 0.262396 0.544304 O\n0.007618 0.270270 0.337209 O\n",
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"volume": 981.7800939237513,
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"formula_full": "Na4 Ca8 V12 Cu8 O48",
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},
{
"id": "mp-555421",
"created_at": "2022-09-04T14:40:59.395435Z",
"structure_string": "Na18 Tm6 Si12 O42\n1.0\n4.729554 -8.191827 0.000000\n4.729554 8.191827 0.000000\n0.000000 0.000000 13.833953\nNa Tm Si O\n18 6 12 42\ndirect\n0.331942 0.015585 0.392790 Na\n0.668058 0.984415 0.892790 Na\n0.000000 0.000000 0.481392 Na\n0.315681 0.331002 0.569867 Na\n0.683643 0.668058 0.392790 Na\n0.984415 0.316357 0.392790 Na\n0.668998 0.984679 0.569867 Na\n0.666667 0.333333 0.231584 Na\n0.316357 0.331942 0.892790 Na\n0.984679 0.315681 0.069867 Na\n0.015321 0.684319 0.569867 Na\n0.015585 0.683643 0.892790 Na\n0.684319 0.668998 0.069867 Na\n0.000000 0.000000 0.981392 Na\n0.333333 0.666667 0.731584 Na\n0.666667 0.333333 0.714559 Na\n0.331002 0.015321 0.069867 Na\n0.333333 0.666667 0.214559 Na\n0.666667 0.333333 0.462898 Tm\n0.000000 0.000000 0.231845 Tm\n0.000000 0.000000 0.731845 Tm\n0.666667 0.333333 0.999920 Tm\n0.333333 0.666667 0.962898 Tm\n0.333333 0.666667 0.499920 Tm\n0.018826 0.672050 0.342003 Si\n0.652791 0.981976 0.123138 Si\n0.670815 0.652791 0.623138 Si\n0.346776 0.018826 0.842003 Si\n0.329185 0.347209 0.123138 Si\n0.981976 0.329185 0.623138 Si\n0.327950 0.346776 0.342003 Si\n0.981174 0.327950 0.842003 Si\n0.018024 0.670815 0.123138 Si\n0.672050 0.653224 0.842003 Si\n0.347209 0.018024 0.623138 Si\n0.653224 0.981174 0.342003 Si\n0.151268 0.954261 0.622933 O\n0.554851 0.827192 0.048814 O\n0.272341 0.445149 0.048814 O\n0.727659 0.554851 0.548814 O\n0.900795 0.323553 0.732666 O\n0.829100 0.269637 0.918295 O\n0.802993 0.848732 0.622933 O\n0.045739 0.197007 0.622933 O\n0.484755 0.612346 0.601470 O\n0.099205 0.676447 0.232666 O\n0.872409 0.484755 0.101470 O\n0.872901 0.485848 0.363625 O\n0.802749 0.849705 0.840667 O\n0.514152 0.387053 0.363625 O\n0.848732 0.045739 0.122933 O\n0.730363 0.559463 0.918295 O\n0.612346 0.127591 0.101470 O\n0.422758 0.099205 0.732666 O\n0.612947 0.127099 0.363625 O\n0.440537 0.170900 0.918295 O\n0.046956 0.197251 0.840667 O\n0.676447 0.577242 0.732666 O\n0.387654 0.872409 0.601470 O\n0.849705 0.046956 0.340667 O\n0.170900 0.730363 0.418295 O\n0.827192 0.272341 0.548814 O\n0.387053 0.872901 0.863625 O\n0.127591 0.515245 0.601470 O\n0.197007 0.151268 0.122933 O\n0.172808 0.727659 0.048814 O\n0.515245 0.387654 0.101470 O\n0.269637 0.440537 0.418295 O\n0.559463 0.829100 0.418295 O\n0.953044 0.802749 0.340667 O\n0.577242 0.900795 0.232666 O\n0.445149 0.172808 0.548814 O\n0.485848 0.612947 0.863625 O\n0.197251 0.150295 0.340667 O\n0.127099 0.514152 0.863625 O\n0.323553 0.422758 0.232666 O\n0.954261 0.802993 0.122933 O\n0.150295 0.953044 0.840667 O\n",
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"formula_full": "Na18 Tm6 Si12 O42",
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{
"id": "mp-1197107",
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"structure_string": "Cs2 Ti16 F66\n1.0\n4.467000 -7.737071 0.000000\n4.467000 7.737071 0.000000\n0.000000 0.000000 19.586646\nCs Ti F\n2 16 66\ndirect\n0.333333 0.666667 0.435032 Cs\n0.666667 0.333333 0.935032 Cs\n0.666667 0.333333 0.372359 Ti\n0.333333 0.666667 0.872359 Ti\n0.667321 0.992359 0.250548 Ti\n0.325038 0.332679 0.250548 Ti\n0.007641 0.674962 0.250548 Ti\n0.674962 0.007641 0.750548 Ti\n0.992359 0.667321 0.750548 Ti\n0.332679 0.325038 0.750548 Ti\n0.335986 0.992567 0.622206 Ti\n0.656581 0.664014 0.622206 Ti\n0.007433 0.343419 0.622206 Ti\n0.343419 0.007433 0.122206 Ti\n0.992567 0.335986 0.122206 Ti\n0.664014 0.656581 0.122206 Ti\n0.000000 0.000000 0.502228 Ti\n0.000000 0.000000 0.002228 Ti\n0.728652 0.199797 0.300691 F\n0.471145 0.271348 0.300691 F\n0.800203 0.528855 0.300691 F\n0.528855 0.800203 0.800691 F\n0.199797 0.728652 0.800691 F\n0.271348 0.471145 0.800691 F\n0.531173 0.065583 0.184792 F\n0.534411 0.468827 0.184792 F\n0.934417 0.465589 0.184792 F\n0.465589 0.934417 0.684792 F\n0.065583 0.531173 0.684792 F\n0.468827 0.534411 0.684792 F\n0.864685 0.139597 0.190338 F\n0.274912 0.135315 0.190338 F\n0.860403 0.725088 0.190338 F\n0.725088 0.860403 0.690338 F\n0.139597 0.864685 0.690338 F\n0.135315 0.274912 0.690338 F\n0.196036 0.065648 0.573862 F\n0.869613 0.803964 0.573862 F\n0.934352 0.130387 0.573862 F\n0.130387 0.934352 0.073862 F\n0.065648 0.196036 0.073862 F\n0.803964 0.869613 0.073862 F\n0.610073 0.807458 0.184645 F\n0.197385 0.389927 0.184645 F\n0.192542 0.802615 0.184645 F\n0.802615 0.192542 0.684645 F\n0.807458 0.610073 0.684645 F\n0.389927 0.197385 0.684645 F\n0.467066 0.879132 0.295462 F\n0.412066 0.532934 0.295462 F\n0.120868 0.587934 0.295462 F\n0.587934 0.120868 0.795462 F\n0.879132 0.467066 0.795462 F\n0.532934 0.412066 0.795462 F\n0.522268 0.112806 0.572009 F\n0.590538 0.477732 0.572009 F\n0.887194 0.409462 0.572009 F\n0.409462 0.887194 0.072009 F\n0.112806 0.522268 0.072009 F\n0.477732 0.590538 0.072009 F\n0.867469 0.406321 0.414535 F\n0.538852 0.132531 0.414535 F\n0.593679 0.461148 0.414535 F\n0.461148 0.593679 0.914535 F\n0.406321 0.867469 0.914535 F\n0.132531 0.538852 0.914535 F\n0.244211 0.797111 0.574423 F\n0.552900 0.755789 0.574423 F\n0.202889 0.447100 0.574423 F\n0.447100 0.202889 0.074423 F\n0.797111 0.244211 0.074423 F\n0.755789 0.552900 0.074423 F\n0.785347 0.926099 0.301580 F\n0.140752 0.214653 0.301580 F\n0.073901 0.859248 0.301580 F\n0.859248 0.073901 0.801580 F\n0.926099 0.785347 0.801580 F\n0.214653 0.140752 0.801580 F\n0.128579 0.200496 0.459952 F\n0.071918 0.871421 0.459952 F\n0.799504 0.928082 0.459952 F\n0.928082 0.799504 0.959952 F\n0.200496 0.128579 0.959952 F\n0.871421 0.071918 0.959952 F\n",
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"formula_full": "Cs2 Ti16 F66",
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{
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}