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{
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{
"id": "mp-1208666",
"created_at": "2022-09-04T14:40:28.227418Z",
"structure_string": "Sr4 I4 Cl4\n1.0\n4.539047 0.000000 0.000000\n0.000000 8.448365 0.000000\n0.000000 0.000000 10.341839\nSr I Cl\n4 4 4\ndirect\n0.250000 0.686445 0.629575 Sr\n0.750000 0.313555 0.370425 Sr\n0.750000 0.813555 0.129575 Sr\n0.250000 0.186445 0.870425 Sr\n0.250000 0.501663 0.175754 I\n0.750000 0.498337 0.824246 I\n0.750000 0.998337 0.675754 I\n0.250000 0.001663 0.324246 I\n0.250000 0.847088 0.950086 Cl\n0.750000 0.152912 0.049914 Cl\n0.750000 0.652912 0.450086 Cl\n0.250000 0.347088 0.549914 Cl\n",
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"spacegroup": 62
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{
"id": "mp-1103331",
"created_at": "2022-09-04T14:40:28.240947Z",
"structure_string": "Lu4 Co4 Ge4\n1.0\n0.000000 -4.180989 0.000000\n-6.731415 0.000000 0.000000\n0.000000 0.000000 -7.176696\nLu Co Ge\n4 4 4\ndirect\n0.750000 0.489999 0.702916 Lu\n0.750000 0.989999 0.797084 Lu\n0.250000 0.510001 0.297084 Lu\n0.250000 0.010001 0.202916 Lu\n0.750000 0.687731 0.083387 Co\n0.750000 0.187731 0.416613 Co\n0.250000 0.312269 0.916613 Co\n0.250000 0.812269 0.583387 Co\n0.750000 0.303478 0.088637 Ge\n0.750000 0.803478 0.411363 Ge\n0.250000 0.696522 0.911363 Ge\n0.250000 0.196522 0.588637 Ge\n",
"nsites": 12,
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"spacegroup": 62
},
{
"id": "mp-1201200",
"created_at": "2022-09-04T14:40:28.143952Z",
"structure_string": "Mn1 H20 C2 S2 N6 O12\n1.0\n6.444388 0.000000 0.000000\n-2.168262 -6.103459 0.000000\n-1.055373 0.306047 -10.083863\nMn H C S N O\n1 20 2 2 6 12\ndirect\n0.500000 0.500000 0.500000 Mn\n0.675839 0.931312 0.612016 H\n0.324161 0.068688 0.387984 H\n0.414024 0.870925 0.611257 H\n0.585976 0.129075 0.388743 H\n0.883006 0.408534 0.628475 H\n0.116994 0.591466 0.371525 H\n0.945817 0.670379 0.622283 H\n0.054183 0.329621 0.377717 H\n0.808331 0.171559 0.843854 H\n0.191669 0.828441 0.156146 H\n0.759665 0.035696 0.993743 H\n0.240335 0.964304 0.006257 H\n0.683028 0.456066 0.171265 H\n0.316972 0.543934 0.828735 H\n0.724209 0.203484 0.179306 H\n0.275791 0.796516 0.820694 H\n0.746484 0.521443 0.828243 H\n0.253516 0.478557 0.171757 H\n0.746716 0.651173 0.981876 H\n0.253284 0.348827 0.018124 H\n0.730517 0.334679 0.994254 C\n0.269483 0.665321 0.005746 C\n0.838300 0.858939 0.283698 S\n0.161700 0.141061 0.716302 S\n0.746417 0.158804 0.933547 N\n0.253583 0.841196 0.066453 N\n0.701454 0.326836 0.123122 N\n0.298546 0.673164 0.876878 N\n0.737825 0.515469 0.927996 N\n0.262175 0.484531 0.072004 N\n0.532234 0.811451 0.595315 O\n0.467766 0.188549 0.404685 O\n0.821241 0.529913 0.621601 O\n0.178759 0.470087 0.378399 O\n0.794559 0.855421 0.136919 O\n0.205441 0.144579 0.863081 O\n0.824319 0.065921 0.341224 O\n0.175681 0.934079 0.658776 O\n0.670755 0.663205 0.334408 O\n0.329245 0.336795 0.665592 O\n0.065415 0.846127 0.322433 O\n0.934585 0.153873 0.677567 O\n",
"nsites": 43,
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"elements": [
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],
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"density_atomic": 0.10841361027015846,
"volume": 396.62916761878216,
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"formula_full": "Mn1 H20 C2 S2 N6 O12",
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"energy": -260.16341813,
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"spacegroup": 2
},
{
"id": "mp-1028388",
"created_at": "2022-09-04T14:40:28.145281Z",
"structure_string": "Mg14 Ni1 Sn1\n1.0\n6.237881 -0.023322 0.000000\n-3.139138 5.437146 0.000000\n0.000000 0.000000 10.152497\nMg Ni Sn\n14 1 1\ndirect\n0.167853 0.333926 0.625000 Mg\n0.170720 0.835360 0.625000 Mg\n0.672695 0.337404 0.125000 Mg\n0.664974 0.330148 0.625000 Mg\n0.672695 0.835291 0.125000 Mg\n0.664974 0.834825 0.625000 Mg\n0.327619 0.171636 0.361009 Mg\n0.327619 0.171636 0.888991 Mg\n0.327619 0.655984 0.361009 Mg\n0.327619 0.655984 0.888991 Mg\n0.843613 0.171807 0.363060 Mg\n0.843613 0.171807 0.886940 Mg\n0.833029 0.666515 0.378504 Mg\n0.833029 0.666515 0.871496 Mg\n0.162398 0.331199 0.125000 Ni\n0.159929 0.829964 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ni-Sn",
"density": 2.5018569238079706,
"density_atomic": 0.046566919024261605,
"volume": 343.59155244228026,
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"formula_full": "Mg14 Ni1 Sn1",
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"formula_anonymous": "ABC14",
"energy": -32.35037279,
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"updated_at": "2021-11-28T01:34:56.536000Z",
"spacegroup": 38
},
{
"id": "mp-1022591",
"created_at": "2022-09-04T14:40:28.149685Z",
"structure_string": "Mg12 Zn2 Cr2\n1.0\n4.966310 0.000000 0.000000\n0.000000 6.167792 0.000000\n0.000000 0.000000 10.732059\nMg Zn Cr\n12 2 2\ndirect\n0.500000 0.251831 0.416864 Mg\n0.500000 0.748169 0.416864 Mg\n0.000000 0.748130 0.086605 Mg\n0.000000 0.251870 0.086605 Mg\n0.000000 0.000000 0.330547 Mg\n0.000000 0.500000 0.329390 Mg\n0.500000 0.751831 0.916864 Mg\n0.500000 0.248169 0.916864 Mg\n0.000000 0.248130 0.586605 Mg\n0.000000 0.751870 0.586605 Mg\n0.000000 0.500000 0.830547 Mg\n0.000000 0.000000 0.829390 Mg\n0.500000 0.000000 0.165844 Zn\n0.500000 0.500000 0.665844 Zn\n0.500000 0.500000 0.167278 Cr\n0.500000 0.000000 0.667278 Cr\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cr-Mg-Zn",
"density": 2.659354875433228,
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"volume": 328.73549242212283,
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"formula_full": "Mg12 Zn2 Cr2",
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},
{
"id": "mp-1204175",
"created_at": "2022-09-04T14:40:28.151286Z",
"structure_string": "U6 N2 O46\n1.0\n-7.389853 0.083615 1.410969\n0.420036 -10.640354 3.968758\n-0.015087 -0.009206 12.779335\nU N O\n6 2 46\ndirect\n0.416780 0.256513 0.515484 U\n0.583220 0.743487 0.484516 U\n0.313978 0.023010 0.842663 U\n0.686022 0.976990 0.157337 U\n0.082875 0.376645 0.683739 U\n0.917125 0.623355 0.316261 U\n0.201856 0.335050 0.071379 N\n0.798144 0.664950 0.928621 N\n0.263285 0.150817 0.492351 O\n0.736715 0.849183 0.507649 O\n0.613547 0.341087 0.520690 O\n0.386453 0.658913 0.479310 O\n0.131096 0.960596 0.798733 O\n0.868904 0.039404 0.201267 O\n0.484107 0.105972 0.879237 O\n0.515893 0.894028 0.120763 O\n0.914885 0.273514 0.667316 O\n0.085115 0.726486 0.332684 O\n0.238660 0.437100 0.749345 O\n0.761340 0.562900 0.250655 O\n0.292079 0.208088 0.692947 O\n0.707921 0.791912 0.307053 O\n0.577382 0.047883 0.649705 O\n0.422618 0.952117 0.350295 O\n0.244711 0.398603 0.520159 O\n0.755289 0.601397 0.479841 O\n0.027927 0.153646 0.911993 O\n0.972073 0.846354 0.088007 O\n0.737833 0.163657 0.382716 O\n0.262167 0.836343 0.617284 O\n0.500232 0.354437 0.258094 O\n0.499768 0.645563 0.741906 O\n0.417103 0.862661 0.890241 O\n0.582897 0.137339 0.109759 O\n0.127676 0.901149 0.057944 O\n0.872324 0.098851 0.942056 O\n0.988283 0.538066 0.633154 O\n0.011717 0.461934 0.366846 O\n0.770097 0.382334 0.853416 O\n0.229903 0.617666 0.146584 O\n0.218027 0.219910 0.087250 O\n0.781973 0.780090 0.912750 O\n0.054188 0.370958 0.110565 O\n0.945812 0.629042 0.889435 O\n0.332722 0.411882 0.017337 O\n0.667278 0.588118 0.982663 O\n0.384273 0.659695 0.818227 O\n0.615727 0.340305 0.181773 O\n0.099012 0.826795 0.619206 O\n0.900988 0.173205 0.380794 O\n0.735572 0.046881 0.665504 O\n0.264428 0.953119 0.334496 O\n0.624941 0.376068 0.823979 O\n0.375059 0.623932 0.176021 O\n",
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{
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"structure_string": "K1 Na2 Mn1 F6\n1.0\n6.217103 0.000000 0.000000\n3.108552 5.384169 0.000000\n3.108552 1.794723 5.076243\nK Na Mn F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Mn\n0.221020 0.778980 0.221020 F\n0.778980 0.778980 0.221020 F\n0.778980 0.221020 0.778980 F\n0.778980 0.221020 0.221020 F\n0.221020 0.778980 0.778980 F\n0.221020 0.221020 0.778980 F\n",
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{
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"structure_string": "Dy4 Ge6 Pt18\n1.0\n3.916450 6.759849 0.000000\n-3.916450 6.759849 0.000000\n0.000000 4.561331 9.047827\nDy Ge Pt\n4 6 18\ndirect\n0.244954 0.415768 0.250756 Dy\n0.584232 0.755046 0.249244 Dy\n0.755046 0.584232 0.749244 Dy\n0.415768 0.244954 0.750756 Dy\n0.819023 0.359316 0.502278 Ge\n0.640684 0.180977 0.997722 Ge\n0.359316 0.819023 0.002278 Ge\n0.180977 0.640684 0.497722 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.197143 0.020989 0.429529 Pt\n0.306481 0.140461 0.078657 Pt\n0.640029 0.477691 0.077708 Pt\n0.522309 0.359971 0.422292 Pt\n0.859539 0.693519 0.421343 Pt\n0.915430 0.295745 0.256887 Pt\n0.704255 0.084570 0.243113 Pt\n0.802857 0.979011 0.570471 Pt\n0.477691 0.640029 0.577708 Pt\n0.866835 0.133165 0.750000 Pt\n0.979011 0.802857 0.070471 Pt\n0.295745 0.915430 0.756887 Pt\n0.359971 0.522309 0.922292 Pt\n0.133165 0.866835 0.250000 Pt\n0.693519 0.859539 0.921343 Pt\n0.084570 0.704255 0.743113 Pt\n0.020989 0.197143 0.929529 Pt\n0.140461 0.306481 0.578657 Pt\n",
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{
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{
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"structure_string": "Pr6 Mg1 Ge2 S14\n1.0\n5.147481 -8.915698 0.000000\n5.147481 8.915698 0.000000\n0.000000 0.000000 5.844033\nPr Mg Ge S\n6 1 2 14\ndirect\n0.229565 0.358722 0.245801 Pr\n0.129157 0.770435 0.245801 Pr\n0.641278 0.870843 0.245801 Pr\n0.772548 0.643711 0.749337 Pr\n0.871163 0.227452 0.749337 Pr\n0.356289 0.128837 0.749337 Pr\n0.000000 0.000000 0.467095 Mg\n0.333333 0.666667 0.829503 Ge\n0.666667 0.333333 0.334136 Ge\n0.911196 0.158927 0.235445 S\n0.247730 0.088804 0.235445 S\n0.841073 0.752270 0.235445 S\n0.090733 0.844153 0.711475 S\n0.753420 0.909267 0.711475 S\n0.155847 0.246580 0.711475 S\n0.333333 0.666667 0.454196 S\n0.666667 0.333333 0.956306 S\n0.414187 0.894763 0.982336 S\n0.480577 0.585813 0.982336 S\n0.105237 0.519423 0.982336 S\n0.584727 0.105453 0.486092 S\n0.520725 0.415273 0.486092 S\n0.894547 0.479275 0.486092 S\n",
"nsites": 23,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Ge-Mg-Pr-S",
"density": 4.531895479448673,
"density_atomic": 0.0428780552148258,
"volume": 536.4049251946335,
"volume_molar": 14.044808538605885,
"formula_full": "Pr6 Mg1 Ge2 S14",
"formula_reduced": "Pr6Mg(GeS7)2",
"formula_anonymous": "AB2C6D14",
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"energy_per_atom": -6.12842942826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -133.91187685,
"band_gap": 2.0222,
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"is_magnetic": false,
"total_magnetization": 0.0003714,
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"updated_at": "2021-11-28T01:35:00.449000Z",
"spacegroup": 143
},
{
"id": "mp-1213395",
"created_at": "2022-09-04T14:40:28.174173Z",
"structure_string": "Cs2 La2 Ta12 Br36\n1.0\n5.015998 -8.687964 0.000000\n5.015998 8.687964 0.000000\n0.000000 0.000000 18.743099\nCs La Ta Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.852943 0.036329 0.563415 Ta\n0.147057 0.963671 0.436585 Ta\n0.963671 0.816613 0.563415 Ta\n0.852943 0.816613 0.936585 Ta\n0.036329 0.183387 0.436585 Ta\n0.147057 0.183387 0.063415 Ta\n0.183387 0.147057 0.563415 Ta\n0.963671 0.147057 0.936585 Ta\n0.816613 0.852943 0.436585 Ta\n0.036329 0.852943 0.063415 Ta\n0.183387 0.036329 0.936585 Ta\n0.816613 0.963671 0.063415 Ta\n0.638541 0.077014 0.657221 Br\n0.361459 0.922986 0.342779 Br\n0.922986 0.561527 0.657221 Br\n0.638541 0.561527 0.842779 Br\n0.077014 0.438473 0.342779 Br\n0.361459 0.438473 0.157221 Br\n0.438473 0.361459 0.657221 Br\n0.922986 0.361459 0.842779 Br\n0.561527 0.638541 0.342779 Br\n0.077014 0.638541 0.157221 Br\n0.438473 0.077014 0.842779 Br\n0.561527 0.922986 0.157221 Br\n0.044537 0.228556 0.657760 Br\n0.955463 0.771444 0.342240 Br\n0.771444 0.815981 0.657760 Br\n0.044537 0.815981 0.842240 Br\n0.228556 0.184019 0.342240 Br\n0.955463 0.184019 0.157760 Br\n0.184019 0.955463 0.657760 Br\n0.771444 0.955463 0.842240 Br\n0.815981 0.044537 0.342240 Br\n0.228556 0.044537 0.157760 Br\n0.184019 0.228556 0.842240 Br\n0.815981 0.771444 0.157760 Br\n0.272697 0.411279 0.500341 Br\n0.727303 0.588721 0.499659 Br\n0.588721 0.861417 0.500341 Br\n0.272697 0.861417 0.999659 Br\n0.411279 0.138583 0.499659 Br\n0.727303 0.138583 0.000341 Br\n0.138583 0.727303 0.500341 Br\n0.588721 0.727303 0.999659 Br\n0.861417 0.272697 0.499659 Br\n0.411279 0.272697 0.000341 Br\n0.138583 0.411279 0.999659 Br\n0.861417 0.588721 0.000341 Br\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Ta",
"Br"
],
"chemical_system": "Br-Cs-La-Ta",
"density": 5.683734760450361,
"density_atomic": 0.03183146167453625,
"volume": 1633.6039020664164,
"volume_molar": 18.918832008325413,
"formula_full": "Cs2 La2 Ta12 Br36",
"formula_reduced": "CsLa(TaBr3)6",
"formula_anonymous": "ABC6D18",
"energy": -291.92980749,
"energy_per_atom": -5.614034759423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -272.70580749,
"band_gap": 1.3172,
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"total_magnetization": 0.0237108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.506000Z",
"spacegroup": 163
},
{
"id": "mp-1048410",
"created_at": "2022-09-04T14:40:28.176244Z",
"structure_string": "V2 N2\n1.0\n2.885205 0.000000 0.000000\n0.000000 2.939036 0.000000\n0.000000 0.107857 4.135919\nV N\n2 2\ndirect\n0.250000 0.705773 0.772062 V\n0.750000 0.294227 0.227938 V\n0.250000 0.778199 0.263812 N\n0.750000 0.221801 0.736188 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"N"
],
"chemical_system": "N-V",
"density": 6.150247680781899,
"density_atomic": 0.1140529137230333,
"volume": 35.07144069737333,
"volume_molar": 5.28012881338937,
"formula_full": "V2 N2",
"formula_reduced": "VN",
"formula_anonymous": "AB",
"energy": -39.47683071,
"energy_per_atom": -9.8692076775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.75483071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.734000Z",
"spacegroup": 11
}
]
}