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{
"id": "mp-971837",
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"structure_string": "Zn2 Cd2 Te4\n1.0\n-3.215614 3.215614 6.357241\n3.215614 -3.215614 6.357241\n3.215614 3.215614 -6.357241\nZn Cd Te\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.648413 0.625000 0.523413 Te\n0.101587 0.125000 0.476587 Te\n0.875000 0.351587 0.976587 Te\n0.375000 0.898413 0.023413 Te\n",
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{
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{
"id": "mp-821363",
"created_at": "2022-09-04T14:40:21.009008Z",
"structure_string": "Ba7 Fe6 O2 F32\n1.0\n5.827130 8.603720 0.000000\n-5.827130 8.603720 0.000000\n0.000000 1.458089 7.511265\nBa Fe O F\n7 6 2 32\ndirect\n0.000000 0.000000 0.000000 Ba\n0.266222 0.266222 0.870235 Ba\n0.733778 0.733778 0.129765 Ba\n0.847721 0.434021 0.696996 Ba\n0.434021 0.847721 0.696996 Ba\n0.152279 0.565979 0.303004 Ba\n0.565979 0.152279 0.303004 Ba\n0.175534 0.175534 0.455599 Fe\n0.824466 0.824466 0.544401 Fe\n0.865443 0.355061 0.199737 Fe\n0.355061 0.865443 0.199737 Fe\n0.134557 0.644939 0.800263 Fe\n0.644939 0.134557 0.800263 Fe\n0.462328 0.462328 0.266573 O\n0.537672 0.537672 0.733427 O\n0.253121 0.515357 0.971061 F\n0.515357 0.253121 0.971061 F\n0.746879 0.484643 0.028939 F\n0.484643 0.746879 0.028939 F\n0.260568 0.550200 0.610198 F\n0.550200 0.260568 0.610198 F\n0.739432 0.449800 0.389802 F\n0.449800 0.739432 0.389802 F\n0.035496 0.517877 0.811743 F\n0.517877 0.035496 0.811743 F\n0.964504 0.482123 0.188257 F\n0.482123 0.964504 0.188257 F\n0.001178 0.265445 0.001206 F\n0.265445 0.001178 0.001206 F\n0.998822 0.734555 0.998794 F\n0.734555 0.998822 0.998794 F\n0.120798 0.356472 0.545870 F\n0.356472 0.120798 0.545870 F\n0.879202 0.643528 0.454130 F\n0.643528 0.879202 0.454130 F\n0.793722 0.208296 0.203501 F\n0.208296 0.793722 0.203501 F\n0.206278 0.791704 0.796499 F\n0.791704 0.206278 0.796499 F\n0.989445 0.229468 0.381833 F\n0.229468 0.989445 0.381833 F\n0.010555 0.770532 0.618167 F\n0.770532 0.010555 0.618167 F\n0.257388 0.257388 0.238594 F\n0.742612 0.742612 0.761406 F\n0.112490 0.112490 0.693006 F\n0.887510 0.887510 0.306994 F\n",
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"formula_full": "Ba7 Fe6 O2 F32",
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{
"id": "mp-766391",
"created_at": "2022-09-04T14:40:21.069391Z",
"structure_string": "Ti2 Sn8 O20\n1.0\n4.797422 0.000000 0.000000\n0.006708 5.760878 0.000000\n0.010356 2.664658 13.289562\nTi Sn O\n2 8 20\ndirect\n0.999523 0.101270 0.198460 Ti\n0.000477 0.898730 0.801540 Ti\n0.499760 0.600806 0.199461 Sn\n0.500240 0.399194 0.800539 Sn\n0.500000 0.000000 0.000000 Sn\n0.501694 0.199242 0.397328 Sn\n0.498306 0.800758 0.602672 Sn\n0.000363 0.296547 0.601607 Sn\n0.000000 0.500000 0.000000 Sn\n0.999637 0.703453 0.398393 Sn\n0.810490 0.176646 0.066394 O\n0.810056 0.975096 0.668277 O\n0.810085 0.596070 0.857812 O\n0.809734 0.798651 0.256179 O\n0.807007 0.382955 0.460608 O\n0.705461 0.083025 0.861649 O\n0.706074 0.283744 0.258762 O\n0.689912 0.478703 0.661088 O\n0.693837 0.883276 0.461560 O\n0.689650 0.678726 0.059321 O\n0.294539 0.916975 0.138351 O\n0.306163 0.116724 0.538440 O\n0.310350 0.321274 0.940679 O\n0.293926 0.716256 0.741238 O\n0.310088 0.521297 0.338912 O\n0.189510 0.823354 0.933606 O\n0.190266 0.201349 0.743821 O\n0.189944 0.024904 0.331723 O\n0.189915 0.403930 0.142188 O\n0.192993 0.617045 0.539392 O\n",
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"elements": [
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"density": 6.173086520716167,
"density_atomic": 0.08167967228169806,
"volume": 367.28844719816647,
"volume_molar": 7.3728757618306195,
"formula_full": "Ti2 Sn8 O20",
"formula_reduced": "Ti(Sn2O5)2",
"formula_anonymous": "AB4C10",
"energy": -217.64004202,
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{
"id": "mp-1202797",
"created_at": "2022-09-04T14:40:21.107368Z",
"structure_string": "Ag4 H24 C6 S6 Br4 N12\n1.0\n4.397902 0.000000 -0.627841\n0.000000 8.407144 0.000000\n-1.134407 0.000000 21.983771\nAg H C S Br N\n4 24 6 6 4 12\ndirect\n0.524191 0.442795 0.178259 Ag\n0.475809 0.442795 0.321741 Ag\n0.475809 0.557205 0.821741 Ag\n0.524191 0.557205 0.678259 Ag\n0.822968 0.615081 0.021520 H\n0.177032 0.615081 0.478480 H\n0.177032 0.384919 0.978480 H\n0.822968 0.384919 0.521520 H\n0.020462 0.489448 0.079314 H\n0.979538 0.489448 0.420686 H\n0.979538 0.510552 0.920686 H\n0.020462 0.510552 0.579314 H\n0.856792 0.881677 0.030009 H\n0.143208 0.881677 0.469991 H\n0.143208 0.118323 0.969991 H\n0.856792 0.118323 0.530009 H\n0.099558 0.974025 0.091979 H\n0.900442 0.974025 0.408021 H\n0.900442 0.025975 0.908021 H\n0.099558 0.025975 0.591979 H\n0.185289 0.932612 0.295412 H\n0.814711 0.932612 0.204588 H\n0.814711 0.067388 0.704588 H\n0.185289 0.067388 0.795412 H\n0.305544 0.111112 0.333013 H\n0.694456 0.111112 0.166987 H\n0.694456 0.888888 0.666987 H\n0.305544 0.888888 0.833013 H\n0.085890 0.729163 0.095722 C\n0.914110 0.729163 0.404278 C\n0.914110 0.270837 0.904278 C\n0.085890 0.270837 0.595722 C\n0.000000 0.133245 0.250000 C\n0.000000 0.866755 0.750000 C\n0.327015 0.716726 0.166587 S\n0.672985 0.716726 0.333413 S\n0.672985 0.283274 0.833413 S\n0.327015 0.283274 0.666587 S\n0.000000 0.339896 0.250000 S\n0.000000 0.660103 0.750000 S\n0.432743 0.243573 0.078212 Br\n0.567257 0.243573 0.421788 Br\n0.567257 0.756427 0.921788 Br\n0.432743 0.756427 0.578212 Br\n0.969739 0.601351 0.063129 N\n0.030261 0.601351 0.436871 N\n0.030261 0.398649 0.936871 N\n0.969739 0.398649 0.563129 N\n0.001318 0.872802 0.071866 N\n0.998682 0.872802 0.428134 N\n0.998682 0.127198 0.928134 N\n0.001318 0.127198 0.571866 N\n0.178526 0.053662 0.295444 N\n0.821474 0.053662 0.204556 N\n0.821474 0.946338 0.704556 N\n0.178526 0.946338 0.795444 N\n",
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{
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"structure_string": "K1 Nd1 In1 Sb1 O6\n1.0\n0.000000 -4.096441 -4.096441\n4.096441 0.000000 -4.096441\n4.096441 -4.096441 0.000000\nK Nd In Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741458 0.258542 0.258542 O\n0.258542 0.741458 0.741458 O\n0.741458 0.258542 0.741458 O\n0.258542 0.741458 0.258542 O\n0.741458 0.741458 0.258542 O\n0.258542 0.258542 0.741458 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Re8 Sn4 C40 Cl8 O40\n1.0\n13.904904 0.000000 0.000000\n0.000000 11.943329 0.000000\n0.000000 6.758773 15.453777\nRe Sn C Cl O\n8 4 40 8 40\ndirect\n0.256639 0.693009 0.317271 Re\n0.285410 0.607553 0.717537 Re\n0.214590 0.607553 0.217537 Re\n0.785410 0.392447 0.782463 Re\n0.243361 0.693009 0.817271 Re\n0.743361 0.306991 0.682729 Re\n0.756639 0.306991 0.182729 Re\n0.714590 0.392447 0.282463 Re\n0.246767 0.907706 0.196671 Sn\n0.753233 0.092294 0.803329 Sn\n0.746767 0.092294 0.303329 Sn\n0.253233 0.907706 0.696671 Sn\n0.138713 0.229562 0.817542 C\n0.602781 0.532153 0.449276 C\n0.903198 0.271489 0.839842 C\n0.031139 0.983924 0.462764 C\n0.281104 0.331264 0.984048 C\n0.361287 0.229562 0.317542 C\n0.047545 0.183201 0.015573 C\n0.718896 0.668736 0.015952 C\n0.932201 0.952392 0.487069 C\n0.378689 0.173580 0.814893 C\n0.781104 0.668736 0.515952 C\n0.547545 0.816799 0.484427 C\n0.468861 0.983924 0.962764 C\n0.665552 0.351904 0.852618 C\n0.102781 0.467847 0.050724 C\n0.621311 0.826420 0.185107 C\n0.218896 0.331264 0.484048 C\n0.968861 0.016076 0.537236 C\n0.432201 0.047608 0.012931 C\n0.067799 0.047608 0.512931 C\n0.861287 0.770438 0.182458 C\n0.596802 0.271489 0.339842 C\n0.638713 0.770438 0.682458 C\n0.998387 0.042384 0.798895 C\n0.567799 0.952392 0.987069 C\n0.334448 0.648096 0.147382 C\n0.001613 0.957616 0.201105 C\n0.834448 0.351904 0.352618 C\n0.403198 0.728511 0.660158 C\n0.952455 0.816799 0.984427 C\n0.397219 0.467847 0.550724 C\n0.452455 0.183201 0.515573 C\n0.878689 0.826420 0.685107 C\n0.501613 0.042384 0.298895 C\n0.531139 0.016076 0.037236 C\n0.096802 0.728511 0.160158 C\n0.897219 0.532153 0.949276 C\n0.121311 0.173580 0.314893 C\n0.165552 0.648096 0.647382 C\n0.498387 0.957616 0.701105 C\n0.415885 0.671615 0.349937 Cl\n0.130892 0.718054 0.394550 Cl\n0.630892 0.281946 0.105450 Cl\n0.369108 0.718054 0.894550 Cl\n0.869108 0.281946 0.605450 Cl\n0.584115 0.328385 0.650063 Cl\n0.084115 0.671615 0.849937 Cl\n0.915885 0.328385 0.150063 Cl\n0.871381 0.673372 0.233444 O\n0.561708 0.979016 0.736309 O\n0.638277 0.905150 0.972418 O\n0.878317 0.841044 0.952494 O\n0.438292 0.020984 0.263691 O\n0.344957 0.770148 0.601529 O\n0.138277 0.094850 0.527582 O\n0.800883 0.690140 0.445411 O\n0.361723 0.094850 0.027582 O\n0.903344 0.341470 0.394328 O\n0.864118 0.464206 0.924519 O\n0.061708 0.020984 0.763691 O\n0.135882 0.535794 0.075481 O\n0.635882 0.464206 0.424519 O\n0.096656 0.658530 0.605672 O\n0.628619 0.673372 0.733444 O\n0.621683 0.841044 0.452494 O\n0.817603 0.544727 0.727704 O\n0.199117 0.309860 0.554589 O\n0.403344 0.658530 0.105672 O\n0.332895 0.135455 0.774876 O\n0.300883 0.309860 0.054589 O\n0.182397 0.455273 0.272296 O\n0.596656 0.341470 0.894328 O\n0.167105 0.135455 0.274876 O\n0.938292 0.979016 0.236309 O\n0.699117 0.690140 0.945411 O\n0.128619 0.326628 0.766556 O\n0.121683 0.158956 0.047506 O\n0.364118 0.535794 0.575481 O\n0.378317 0.158956 0.547506 O\n0.317603 0.455273 0.772296 O\n0.655043 0.229852 0.398471 O\n0.371381 0.326628 0.266556 O\n0.861723 0.905150 0.472418 O\n0.844957 0.229852 0.898471 O\n0.155043 0.770148 0.101529 O\n0.667105 0.864545 0.225124 O\n0.682397 0.544727 0.227704 O\n0.832895 0.864545 0.725124 O\n",
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{
"id": "mp-675128",
"created_at": "2022-09-04T14:40:23.175834Z",
"structure_string": "Sc8 Ti6 O24\n1.0\n5.923499 0.000000 0.000000\n-0.911412 6.020604 0.000000\n-2.054923 -2.324474 11.756009\nSc Ti O\n8 6 24\ndirect\n0.385128 0.863196 0.093229 Sc\n0.305417 0.614429 0.817569 Sc\n0.298633 0.615938 0.316090 Sc\n0.864984 0.691010 0.447890 Sc\n0.694583 0.385571 0.182431 Sc\n0.135016 0.308990 0.552110 Sc\n0.614872 0.136804 0.906771 Sc\n0.701367 0.384062 0.683910 Sc\n0.396195 0.847088 0.587530 Ti\n0.010690 0.014690 0.760234 Ti\n0.845852 0.660823 0.943943 Ti\n0.154148 0.339177 0.056057 Ti\n0.603805 0.152912 0.412470 Ti\n0.989310 0.985310 0.239766 Ti\n0.310863 0.953012 0.803833 O\n0.027565 0.874116 0.089677 O\n0.323275 0.970822 0.298236 O\n0.596746 0.817093 0.960169 O\n0.086834 0.910529 0.595252 O\n0.915489 0.692866 0.794682 O\n0.569233 0.826046 0.463488 O\n0.178563 0.575372 0.964165 O\n0.924637 0.686547 0.277518 O\n0.416105 0.578575 0.159344 O\n0.185042 0.576139 0.461408 O\n0.583895 0.421425 0.840656 O\n0.421662 0.592386 0.659520 O\n0.821437 0.424628 0.035835 O\n0.578338 0.407614 0.340480 O\n0.084511 0.307134 0.205318 O\n0.814958 0.423861 0.538592 O\n0.403254 0.182907 0.039831 O\n0.075363 0.313453 0.722482 O\n0.972435 0.125884 0.910323 O\n0.430767 0.173954 0.536512 O\n0.689137 0.046988 0.196167 O\n0.913166 0.089471 0.404748 O\n0.676725 0.029178 0.701764 O\n",
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}
]
}