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{
"id": "mp-1110732",
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"structure_string": "Rb3 Dy1 Cl6\n1.0\n0.000000 5.753262 5.753262\n5.753262 0.000000 5.753262\n5.753262 5.753262 0.000000\nRb Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.770975 0.229025 0.229025 Cl\n0.229025 0.229025 0.770975 Cl\n0.229025 0.770975 0.770975 Cl\n0.229025 0.770975 0.229025 Cl\n0.770975 0.229025 0.770975 Cl\n0.770975 0.770975 0.229025 Cl\n",
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{
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"structure_string": "Li1 Cd3\n1.0\n1.592156 -2.757695 0.000000\n1.592156 2.757695 0.000000\n0.000000 0.000000 9.650587\nLi Cd\n1 3\ndirect\n0.333333 0.666667 0.000000 Li\n0.333333 0.666667 0.500000 Cd\n0.000000 0.000000 0.234774 Cd\n0.000000 0.000000 0.765226 Cd\n",
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{
"id": "mp-1214308",
"created_at": "2022-09-04T14:46:57.532407Z",
"structure_string": "Ce12 Cr4 S24\n1.0\n3.877683 0.000000 0.000000\n0.000000 13.506980 0.000000\n0.000000 0.000000 16.118902\nCe Cr S\n12 4 24\ndirect\n0.000000 0.549971 0.285428 Ce\n0.000000 0.450029 0.714572 Ce\n0.500000 0.950029 0.785428 Ce\n0.500000 0.049971 0.214572 Ce\n0.000000 0.757972 0.098198 Ce\n0.000000 0.242028 0.901802 Ce\n0.500000 0.742028 0.598198 Ce\n0.500000 0.257972 0.401802 Ce\n0.000000 0.320116 0.147540 Ce\n0.000000 0.679884 0.852460 Ce\n0.500000 0.179884 0.647540 Ce\n0.500000 0.820116 0.352460 Ce\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.122800 0.101801 S\n0.000000 0.877200 0.898199 S\n0.500000 0.377200 0.601801 S\n0.500000 0.622800 0.398199 S\n0.000000 0.186001 0.289160 S\n0.000000 0.813999 0.710840 S\n0.500000 0.313999 0.789160 S\n0.500000 0.686001 0.210840 S\n0.000000 0.178622 0.519632 S\n0.000000 0.821378 0.480368 S\n0.500000 0.321378 0.019632 S\n0.500000 0.678622 0.980368 S\n0.000000 0.523903 0.095993 S\n0.000000 0.476097 0.904007 S\n0.500000 0.976097 0.595993 S\n0.500000 0.023903 0.404007 S\n0.000000 0.099791 0.752897 S\n0.000000 0.900209 0.247103 S\n0.500000 0.400209 0.252897 S\n0.500000 0.599791 0.747103 S\n0.000000 0.415186 0.427369 S\n0.000000 0.584814 0.572631 S\n0.500000 0.084814 0.927369 S\n0.500000 0.915186 0.072631 S\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Ce-Cr-S",
"density": 5.229871672490576,
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"volume": 844.2401734308942,
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"formula_full": "Ce12 Cr4 S24",
"formula_reduced": "Ce3CrS6",
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"energy": -284.58242623,
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"spacegroup": 58
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{
"id": "mp-1207947",
"created_at": "2022-09-04T14:46:57.535033Z",
"structure_string": "Tm4 Zn4 Ge4\n1.0\n2.114653 -3.662686 0.000000\n2.114653 3.662686 0.000000\n0.000000 0.000000 15.266704\nTm Zn Ge\n4 4 4\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.333333 0.666667 0.150046 Zn\n0.666667 0.333333 0.849954 Zn\n0.666667 0.333333 0.650046 Zn\n0.333333 0.666667 0.349954 Zn\n0.333333 0.666667 0.611090 Ge\n0.666667 0.333333 0.388910 Ge\n0.666667 0.333333 0.111090 Ge\n0.333333 0.666667 0.888910 Ge\n",
"nsites": 12,
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],
"chemical_system": "Ge-Tm-Zn",
"density": 8.622031984197452,
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"volume": 236.49070842212632,
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"formula_full": "Tm4 Zn4 Ge4",
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"formula_anonymous": "ABC",
"energy": -48.95470979000001,
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"updated_at": "2021-11-28T01:37:49.667000Z",
"spacegroup": 194
},
{
"id": "mp-1026723",
"created_at": "2022-09-04T14:46:57.538919Z",
"structure_string": "Ce1 Mg14 Cr1\n1.0\n6.479756 0.000000 -0.000000\n-3.239878 5.611633 0.000000\n0.000000 -0.000000 10.269637\nCe Mg Cr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ce\n0.180153 0.840076 0.125000 Mg\n0.164501 0.832250 0.625000 Mg\n0.659924 0.319847 0.125000 Mg\n0.667750 0.335499 0.625000 Mg\n0.659924 0.840076 0.125000 Mg\n0.667750 0.832250 0.625000 Mg\n0.331617 0.168383 0.385151 Mg\n0.331617 0.168383 0.864849 Mg\n0.331617 0.663235 0.385151 Mg\n0.331617 0.663235 0.864849 Mg\n0.836765 0.168383 0.385151 Mg\n0.836765 0.168383 0.864849 Mg\n0.833333 0.666667 0.365028 Mg\n0.833333 0.666667 0.884972 Mg\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ce-Cr-Mg",
"density": 2.3673885161127943,
"density_atomic": 0.042846660344337206,
"volume": 373.4246700073236,
"volume_molar": 14.05509953775408,
"formula_full": "Ce1 Mg14 Cr1",
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"formula_anonymous": "ABC14",
"energy": -35.99519343,
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{
"id": "mp-1173236",
"created_at": "2022-09-04T14:46:58.618778Z",
"structure_string": "Sr6 La4 Mn12 O24 F12\n1.0\n5.824244 -0.140783 0.000160\n-0.139444 5.814585 0.004733\n-0.060380 0.023625 22.828763\nSr La Mn O F\n6 4 12 24 12\ndirect\n0.031727 0.511185 0.084886 Sr\n0.020064 0.514467 0.416960 Sr\n0.018277 0.513167 0.743976 Sr\n0.508554 0.006260 0.091168 Sr\n0.502489 0.007383 0.424874 Sr\n0.476876 0.995160 0.738695 Sr\n0.454896 0.005389 0.920898 La\n0.966814 0.481246 0.248253 La\n0.972343 0.480879 0.583206 La\n0.969613 0.507045 0.919609 La\n0.003498 0.992027 0.001877 Mn\n0.032392 0.994464 0.170627 Mn\n0.993360 0.983516 0.332500 Mn\n0.034202 0.995434 0.501922 Mn\n0.003719 0.998516 0.662304 Mn\n0.466970 0.506102 0.170509 Mn\n0.467253 0.508309 0.501589 Mn\n0.475570 0.493564 0.831568 Mn\n0.487067 0.511551 0.001064 Mn\n0.514887 0.519149 0.331976 Mn\n0.502036 0.498053 0.662394 Mn\n0.024984 0.001222 0.831296 Mn\n0.983020 0.074830 0.252059 O\n0.972884 0.070000 0.581364 O\n0.995627 0.081648 0.915373 O\n0.218069 0.726007 0.982871 O\n0.206423 0.709186 0.179153 O\n0.193782 0.709843 0.512634 O\n0.205929 0.723764 0.851828 O\n0.282740 0.223300 0.005741 O\n0.248824 0.249868 0.157576 O\n0.258200 0.252978 0.489809 O\n0.221699 0.279860 0.670777 O\n0.314119 0.204511 0.826698 O\n0.477293 0.571694 0.085438 O\n0.476167 0.576025 0.415551 O\n0.477599 0.564586 0.749560 O\n0.548480 0.442742 0.581063 O\n0.540897 0.441424 0.250990 O\n0.543594 0.421821 0.915388 O\n0.802430 0.698546 0.326510 O\n0.799040 0.702698 0.660480 O\n0.721892 0.772126 0.985377 O\n0.030197 0.943583 0.416295 O\n0.993299 0.943416 0.085367 O\n0.023422 0.940748 0.749670 O\n0.243653 0.728445 0.315819 F\n0.267337 0.761296 0.652949 F\n0.236328 0.265383 0.342349 F\n0.740923 0.754783 0.175733 F\n0.722733 0.765638 0.504530 F\n0.708979 0.775889 0.845907 F\n0.776168 0.277394 0.014069 F\n0.765249 0.284501 0.153768 F\n0.747101 0.237696 0.352725 F\n0.776939 0.277875 0.485176 F\n0.745838 0.239710 0.684101 F\n0.807531 0.282297 0.819817 F\n",
"nsites": 58,
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"formula_full": "Sr6 La4 Mn12 O24 F12",
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"energy": -448.2297514,
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{
"id": "mp-1222104",
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"structure_string": "Mn4 Co4 Si3 Ge1\n1.0\n3.683150 0.000000 0.000000\n0.000000 5.765093 0.000000\n0.000000 0.038028 6.920327\nMn Co Si Ge\n4 4 3 1\ndirect\n0.000000 0.535483 0.687183 Mn\n0.000000 0.021956 0.819692 Mn\n0.500000 0.478350 0.309236 Mn\n0.500000 0.973888 0.183846 Mn\n0.000000 0.658076 0.061223 Co\n0.000000 0.152817 0.432451 Co\n0.500000 0.343014 0.945944 Co\n0.500000 0.833512 0.560073 Co\n0.000000 0.267198 0.122137 Si\n0.000000 0.766435 0.375812 Si\n0.500000 0.732619 0.880261 Si\n0.500000 0.236650 0.622142 Ge\n",
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],
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"volume": 146.94416321866055,
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"formula_full": "Mn4 Co4 Si3 Ge1",
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{
"id": "mp-864924",
"created_at": "2022-09-04T14:47:08.100068Z",
"structure_string": "Nd1 Mg1 Hg2\n1.0\n0.000000 3.671973 3.671973\n3.671973 0.000000 3.671973\n3.671973 3.671973 0.000000\nNd Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"formula_full": "Nd1 Mg1 Hg2",
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{
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"created_at": "2022-09-04T14:47:06.672159Z",
"structure_string": "Mn6 O5 F7\n1.0\n3.500743 4.525266 0.000000\n-3.500743 4.525266 0.000000\n0.000000 2.450943 6.743344\nMn O F\n6 5 7\ndirect\n0.332223 0.667777 0.000000 Mn\n0.004123 0.330609 0.845359 Mn\n0.312582 0.687418 0.500000 Mn\n0.993646 0.304346 0.330327 Mn\n0.695654 0.006354 0.669673 Mn\n0.669391 0.995877 0.154641 Mn\n0.220483 0.567082 0.801263 O\n0.895401 0.217882 0.131941 O\n0.782118 0.104599 0.868059 O\n0.432918 0.779517 0.198737 O\n0.019863 0.980137 0.500000 O\n0.333664 0.025542 0.819034 F\n0.614654 0.385346 0.500000 F\n0.579676 0.915576 0.460746 F\n0.084424 0.420324 0.539254 F\n0.691247 0.636525 0.830844 F\n0.363475 0.308753 0.169156 F\n0.974458 0.666336 0.180966 F\n",
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{
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"structure_string": "Cr16 Fe16 O48\n1.0\n10.095511 0.684316 0.167672\n0.709060 10.449294 -0.320494\n0.160233 -0.291000 10.904948\nCr Fe O\n16 16 48\ndirect\n0.070232 0.363179 0.843191 Cr\n0.393348 0.442806 0.954373 Cr\n0.618496 0.208835 0.253021 Cr\n0.226567 0.971173 0.398999 Cr\n0.778291 0.068458 0.799307 Cr\n0.569875 0.725462 0.369257 Cr\n0.253361 0.871084 0.728294 Cr\n0.555577 0.252875 0.805471 Cr\n0.296092 0.664091 0.217281 Cr\n0.487330 0.585461 0.746364 Cr\n0.336618 0.100540 0.907707 Cr\n0.082390 0.558604 0.601106 Cr\n0.994042 0.899754 0.643501 Cr\n0.036449 0.117719 0.931259 Cr\n0.014573 0.806780 0.203764 Cr\n0.315516 0.716554 0.491214 Cr\n0.194835 0.169030 0.174396 Fe\n0.865291 0.581176 0.207525 Fe\n0.024903 0.254803 0.365606 Fe\n0.497335 0.978197 0.302206 Fe\n0.759749 0.403661 0.390763 Fe\n0.556041 0.891393 0.862325 Fe\n0.279940 0.859360 0.025192 Fe\n0.601196 0.492618 0.164238 Fe\n0.878912 0.760862 0.450549 Fe\n0.862165 0.327841 0.083701 Fe\n0.158432 0.632514 0.925219 Fe\n0.554837 0.254611 0.524148 Fe\n0.320083 0.418951 0.371424 Fe\n0.722534 0.894997 0.129330 Fe\n0.743616 0.665259 0.958984 Fe\n0.801338 0.034001 0.397286 Fe\n0.981347 0.671313 0.312384 O\n0.185648 0.861329 0.570345 O\n0.781431 0.510816 0.056945 O\n0.658177 0.418802 0.563808 O\n0.605078 0.092968 0.404972 O\n0.557963 0.429259 0.861339 O\n0.681493 0.302697 0.126236 O\n0.228747 0.555714 0.499202 O\n0.869752 0.062307 0.937188 O\n0.507160 0.332089 0.356056 O\n0.115552 0.466106 0.965148 O\n0.711755 0.855828 0.955686 O\n0.836290 0.213589 0.397428 O\n0.581096 0.695287 0.836187 O\n0.452941 0.258199 0.681395 O\n0.190287 0.312612 0.303620 O\n0.560992 0.528822 0.590056 O\n0.936518 0.928714 0.477147 O\n0.012406 0.199163 0.098587 O\n0.207916 0.787179 0.858988 O\n0.873163 0.734236 0.104419 O\n0.404898 0.269303 0.948897 O\n0.411254 0.867819 0.427681 O\n0.964530 0.708880 0.599282 O\n0.928515 0.290100 0.898628 O\n0.863246 0.950077 0.238740 O\n0.595398 0.078133 0.846582 O\n0.075961 0.991760 0.767245 O\n0.167364 0.729101 0.089691 O\n0.315470 0.041836 0.269017 O\n0.910290 0.402862 0.255398 O\n0.171340 0.206355 0.844981 O\n0.724804 0.214854 0.723722 O\n0.329507 0.538244 0.827651 O\n0.596133 0.052491 0.168655 O\n0.183360 0.822280 0.308919 O\n0.195770 0.045618 0.009160 O\n0.809408 0.930664 0.701819 O\n0.384405 0.721439 0.657543 O\n0.704481 0.823962 0.434115 O\n0.378853 0.968562 0.771509 O\n0.578188 0.812458 0.216961 O\n0.420166 0.615062 0.354197 O\n0.044067 0.431037 0.696294 O\n0.415895 0.529293 0.099976 O\n0.120827 0.106261 0.454151 O\n0.434636 0.949995 0.994243 O\n0.699138 0.574394 0.309942 O\n",
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],
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"density_atomic": 0.06994290123022251,
"volume": 1143.7901287033228,
"volume_molar": 8.610081443687406,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
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"energy_per_atom": -7.871101631,
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"band_gap": 0.7842,
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"updated_at": "2021-11-28T01:37:50.188000Z",
"spacegroup": 1
},
{
"id": "mp-1520374",
"created_at": "2022-09-04T14:46:58.603840Z",
"structure_string": "K1 Tb1 Sn1 W1 O6\n1.0\n-0.000000 -4.201341 -4.201341\n4.201341 -0.000000 -4.201341\n4.201341 -4.201341 -0.000000\nK Tb Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.732207 0.267793 0.267793 O\n0.267793 0.732207 0.732207 O\n0.732207 0.267793 0.732207 O\n0.267793 0.732207 0.267793 O\n0.732207 0.732207 0.267793 O\n0.267793 0.267793 0.732207 O\n",
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],
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"density": 6.679081630013387,
"density_atomic": 0.06742271043839838,
"volume": 148.3179767615042,
"volume_molar": 8.931917332961874,
"formula_full": "K1 Tb1 Sn1 W1 O6",
"formula_reduced": "KTbSnWO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:37:47.620000Z",
"spacegroup": 216
},
{
"id": "mp-10674",
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"structure_string": "Sm3 Al1 N1\n1.0\n5.468393 0.000000 0.000000\n0.000000 5.468393 0.000000\n0.000000 0.000000 5.468393\nSm Al N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Sm3 Al1 N1",
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}
]
}