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{
"id": "mp-1094553",
"created_at": "2022-09-04T14:48:10.902476Z",
"structure_string": "Mg4 Sb2\n1.0\n1.828184 5.873492 0.000000\n-1.828184 5.873492 0.000000\n0.000000 3.027267 6.870753\nMg Sb\n4 2\ndirect\n0.134509 0.134509 0.962648 Mg\n0.551557 0.551557 0.676899 Mg\n0.448443 0.448443 0.323101 Mg\n0.865491 0.865491 0.037352 Mg\n0.823087 0.823087 0.679319 Sb\n0.176913 0.176913 0.320681 Sb\n",
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{
"id": "mp-1245327",
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"structure_string": "Cr32 O48\n1.0\n10.045989 0.364719 -0.393689\n0.346060 10.309521 -0.757160\n-0.384967 -0.735475 10.095292\nCr O\n32 48\ndirect\n0.214661 0.555304 0.098056 Cr\n0.683751 0.917306 0.645481 Cr\n0.289502 0.444724 0.801407 Cr\n0.800282 0.156602 0.747349 Cr\n0.742634 0.316185 0.400645 Cr\n0.834470 0.605247 0.863134 Cr\n0.121085 0.822156 0.125281 Cr\n0.842973 0.576134 0.517763 Cr\n0.281181 0.877520 0.872163 Cr\n0.688717 0.793285 0.365757 Cr\n0.034545 0.725051 0.384636 Cr\n0.068136 0.636649 0.721304 Cr\n0.492076 0.075053 0.400301 Cr\n0.566621 0.904735 0.886508 Cr\n0.761433 0.337700 0.029657 Cr\n0.433091 0.121373 0.742343 Cr\n0.306385 0.528814 0.544679 Cr\n0.391186 0.313568 0.296757 Cr\n0.296549 0.313955 0.004068 Cr\n0.321550 0.805847 0.582805 Cr\n0.622126 0.402027 0.697483 Cr\n0.046416 0.023587 0.619999 Cr\n0.595135 0.665993 0.644049 Cr\n0.645996 0.109365 0.171975 Cr\n0.344071 0.070912 0.110597 Cr\n0.003018 0.338060 0.602094 Cr\n0.172475 0.044715 0.404187 Cr\n0.851329 0.860500 0.975053 Cr\n0.385639 0.665455 0.324935 Cr\n0.856156 0.588187 0.143107 Cr\n0.559923 0.539408 0.969849 Cr\n0.051431 0.149297 0.906840 Cr\n0.222465 0.693786 0.437547 O\n0.679649 0.502442 0.122624 O\n0.618564 0.358852 0.888729 O\n0.913085 0.518475 0.695687 O\n0.433850 0.238110 0.119506 O\n0.439648 0.144543 0.570020 O\n0.747300 0.266711 0.623401 O\n0.188160 0.179562 0.042175 O\n0.645440 0.572215 0.807186 O\n0.047393 0.651226 0.181223 O\n0.160834 0.457766 0.638573 O\n0.992892 0.688786 0.557790 O\n0.150371 0.439982 0.936589 O\n0.244345 0.725169 0.728047 O\n0.243568 0.984462 0.573486 O\n0.636253 0.961276 0.460643 O\n0.778304 0.711249 0.030819 O\n0.315452 0.261044 0.817938 O\n0.404015 0.025064 0.913344 O\n0.991383 0.721219 0.886666 O\n0.508607 0.005008 0.206552 O\n0.842117 0.665423 0.332598 O\n0.714853 0.742531 0.541277 O\n0.565568 0.228011 0.350672 O\n0.114999 0.982973 0.807810 O\n0.313822 0.480123 0.257948 O\n0.444784 0.649134 0.517301 O\n0.916610 0.405358 0.444765 O\n0.499501 0.857844 0.688479 O\n0.628132 0.072852 0.772593 O\n0.859540 0.175104 0.928264 O\n0.758897 0.249775 0.192777 O\n0.690446 0.977068 0.022771 O\n0.730411 0.812697 0.803462 O\n0.037887 0.913935 0.428518 O\n0.305387 0.139913 0.314128 O\n0.050863 0.165426 0.493475 O\n0.465450 0.781371 0.925329 O\n0.877699 0.465462 0.976756 O\n0.855114 0.000858 0.657466 O\n0.380918 0.487424 0.992479 O\n0.284215 0.716897 0.169994 O\n0.963153 0.915437 0.127504 O\n0.993292 0.202155 0.733510 O\n0.666357 0.494510 0.544097 O\n0.537666 0.731142 0.281686 O\n0.428790 0.453081 0.681232 O\n0.234416 0.922780 0.053415 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 3.892824894478775,
"density_atomic": 0.07712046114979887,
"volume": 1037.3381954317922,
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"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -698.8272979899999,
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"updated_at": "2021-11-28T01:38:33.566000Z",
"spacegroup": 1
},
{
"id": "mp-1079786",
"created_at": "2022-09-04T14:48:08.800253Z",
"structure_string": "Bi2 I6\n1.0\n12.534295 0.000000 0.000000\n0.000000 4.160430 0.000000\n0.000000 1.969987 7.693160\nBi I\n2 6\ndirect\n0.250000 0.323677 0.954332 Bi\n0.750000 0.676323 0.045668 Bi\n0.589072 0.139218 0.210682 I\n0.089072 0.860782 0.789318 I\n0.410928 0.860782 0.789318 I\n0.910928 0.139218 0.210682 I\n0.250000 0.638781 0.263712 I\n0.750000 0.361219 0.736288 I\n",
"nsites": 8,
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"chemical_system": "Bi-I",
"density": 4.881606473122021,
"density_atomic": 0.019941007233043328,
"volume": 401.1833457812285,
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"formula_full": "Bi2 I6",
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"updated_at": "2021-11-28T01:38:27.778000Z",
"spacegroup": 11
},
{
"id": "mp-22812",
"created_at": "2022-09-04T14:48:09.182006Z",
"structure_string": "In8 Ir4\n1.0\n0.000000 4.957755 9.070551\n2.739628 0.000000 9.070551\n2.739628 4.957755 0.000000\nIn Ir\n8 4\ndirect\n0.592954 0.907046 0.592954 In\n0.907046 0.592954 0.907046 In\n0.914507 0.914507 0.085493 In\n0.342954 0.657046 0.342954 In\n0.085493 0.085493 0.914507 In\n0.164507 0.164507 0.335493 In\n0.657046 0.342954 0.657046 In\n0.335493 0.335493 0.164507 In\n0.620160 0.620160 0.879840 Ir\n0.370160 0.370160 0.629840 Ir\n0.879840 0.879840 0.620160 Ir\n0.629840 0.629840 0.370160 Ir\n",
"nsites": 12,
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"elements": [
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"Ir"
],
"chemical_system": "In-Ir",
"density": 11.371818201688649,
"density_atomic": 0.048701341413737914,
"volume": 246.39978390030507,
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"formula_full": "In8 Ir4",
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"formula_anonymous": "AB2",
"energy": -59.30889347,
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"spacegroup": 70
},
{
"id": "mp-1185795",
"created_at": "2022-09-04T14:48:09.104635Z",
"structure_string": "Mg3 Ru1\n1.0\n-2.032537 2.032537 4.248025\n2.032537 -2.032537 4.248025\n2.032537 2.032537 -4.248025\nMg Ru\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.749999 0.249999 0.500000 Mg\n0.249999 0.749999 0.500000 Mg\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"density": 4.1156357341538135,
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"volume": 70.19787662568768,
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"formula_full": "Mg3 Ru1",
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{
"id": "mp-1080639",
"created_at": "2022-09-04T14:48:09.437747Z",
"structure_string": "Ce16 Se32\n1.0\n8.658823 -10.575628 0.000000\n8.658823 10.575628 0.000000\n0.000000 0.000000 23.503536\nCe Se\n16 32\ndirect\n0.187951 0.587052 0.319120 Ce\n0.587052 0.187951 0.680880 Ce\n0.812049 0.412948 0.319120 Ce\n0.412948 0.812049 0.680880 Ce\n0.312028 0.909610 0.183809 Ce\n0.909610 0.312028 0.816191 Ce\n0.687972 0.090390 0.183809 Ce\n0.090390 0.687972 0.816191 Ce\n0.338439 0.661561 0.500000 Ce\n0.661561 0.338439 0.500000 Ce\n0.500000 0.500000 0.365708 Ce\n0.500000 0.500000 0.634292 Ce\n0.000000 0.000000 0.139716 Ce\n0.000000 0.000000 0.860284 Ce\n0.160281 0.839719 0.000000 Ce\n0.839719 0.160281 0.000000 Ce\n0.000000 0.500000 0.285201 Se\n0.500000 0.000000 0.714799 Se\n0.253203 0.747582 0.251337 Se\n0.747582 0.253203 0.748663 Se\n0.746797 0.252418 0.251337 Se\n0.252418 0.746797 0.748663 Se\n0.177420 0.641413 0.429662 Se\n0.641413 0.177420 0.570338 Se\n0.822580 0.358587 0.429662 Se\n0.358587 0.822580 0.570338 Se\n0.323874 0.467917 0.307529 Se\n0.467917 0.323874 0.692471 Se\n0.676126 0.532083 0.307529 Se\n0.532083 0.676126 0.692471 Se\n0.318858 0.858563 0.071992 Se\n0.858563 0.318858 0.928008 Se\n0.681142 0.141437 0.071992 Se\n0.141437 0.681142 0.928008 Se\n0.174513 0.026060 0.199195 Se\n0.026060 0.174513 0.800805 Se\n0.825487 0.973940 0.199195 Se\n0.973940 0.825487 0.800805 Se\n0.497152 0.663529 0.430328 Se\n0.663529 0.497152 0.569672 Se\n0.502848 0.336471 0.430328 Se\n0.336471 0.502848 0.569672 Se\n0.500000 0.000000 0.216946 Se\n0.000000 0.500000 0.783054 Se\n0.993226 0.161929 0.073801 Se\n0.161929 0.993226 0.926199 Se\n0.006774 0.838071 0.073801 Se\n0.838071 0.006774 0.926199 Se\n",
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"formula_full": "Ce16 Se32",
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{
"id": "mp-864941",
"created_at": "2022-09-04T14:48:09.939627Z",
"structure_string": "Mg2 Sc4\n1.0\n1.664708 -8.335586 0.000000\n1.664708 8.335586 0.000000\n0.000000 0.000000 5.151516\nMg Sc\n2 4\ndirect\n0.940849 0.059151 0.750000 Mg\n0.059151 0.940849 0.250000 Mg\n0.605352 0.394648 0.750000 Sc\n0.275530 0.724470 0.750000 Sc\n0.394648 0.605352 0.250000 Sc\n0.724470 0.275530 0.250000 Sc\n",
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"formula_full": "Mg2 Sc4",
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{
"id": "mp-972658",
"created_at": "2022-09-04T14:48:08.795648Z",
"structure_string": "Sm1 Bi3\n1.0\n-2.355719 2.355720 5.564622\n2.355719 -2.355720 5.564622\n2.355720 2.355720 -5.564622\nSm Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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"volume": 123.5215992161231,
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{
"id": "mp-1073358",
"created_at": "2022-09-04T14:48:04.728897Z",
"structure_string": "Mg4 Si8\n1.0\n3.762516 0.000000 0.000000\n-0.005473 6.284495 0.000000\n-0.681240 -2.246357 10.104890\nMg Si\n4 8\ndirect\n0.566196 0.686841 0.010954 Mg\n0.616192 0.532020 0.495548 Mg\n0.045212 0.219307 0.000440 Mg\n0.108815 0.997244 0.488821 Mg\n0.149830 0.859554 0.811147 Si\n0.572164 0.393557 0.200654 Si\n0.086286 0.897055 0.202384 Si\n0.039910 0.480872 0.813867 Si\n0.514324 0.314983 0.690252 Si\n0.603214 0.094507 0.301213 Si\n0.088824 0.592042 0.300166 Si\n0.624781 0.932014 0.684553 Si\n",
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{
"id": "mp-1188813",
"created_at": "2022-09-04T14:48:08.687753Z",
"structure_string": "Ge6 Mo10\n1.0\n0.000000 0.000000 -5.129205\n-3.738022 -6.474444 0.000000\n-3.741179 6.476267 0.000000\nGe Mo\n6 10\ndirect\n0.750003 0.606437 0.000000 Ge\n0.749999 0.392333 0.392040 Ge\n0.749999 0.000294 0.607960 Ge\n0.250003 0.393563 0.000000 Ge\n0.249999 0.607667 0.607960 Ge\n0.249999 0.999706 0.392040 Ge\n0.499999 0.332938 0.665876 Mo\n0.499999 0.667062 0.334124 Mo\n0.999999 0.667062 0.334124 Mo\n0.999999 0.332938 0.665876 Mo\n0.749997 0.232654 0.000000 Mo\n0.750002 0.766479 0.767774 Mo\n0.750002 0.998705 0.232226 Mo\n0.249997 0.767346 0.000000 Mo\n0.250002 0.233521 0.232226 Mo\n0.250002 0.001295 0.767774 Mo\n",
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{
"id": "mp-867907",
"created_at": "2022-09-04T14:48:04.768727Z",
"structure_string": "Pu2 Si6\n1.0\n2.942218 -5.096070 0.000000\n2.942218 5.096070 0.000000\n0.000000 0.000000 4.430255\nPu Si\n2 6\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.144466 0.288931 0.250000 Si\n0.711069 0.855534 0.250000 Si\n0.144466 0.855534 0.250000 Si\n0.855534 0.711069 0.750000 Si\n0.288931 0.144466 0.750000 Si\n0.855534 0.144466 0.750000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"Si"
],
"chemical_system": "Pu-Si",
"density": 8.205848124037303,
"density_atomic": 0.06021726604068703,
"volume": 132.85226191761407,
"volume_molar": 10.000687769403244,
"formula_full": "Pu2 Si6",
"formula_reduced": "PuSi3",
"formula_anonymous": "AB3",
"energy": -63.63361488,
"energy_per_atom": -7.95420186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.05961488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.809719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.177000Z",
"spacegroup": 194
},
{
"id": "mp-1073136",
"created_at": "2022-09-04T14:48:05.115454Z",
"structure_string": "Mg4 Si6\n1.0\n1.762194 8.885674 0.000000\n-1.762194 8.885674 0.000000\n0.000000 1.525200 5.682788\nMg Si\n4 6\ndirect\n0.700277 0.700277 0.179319 Mg\n0.299723 0.299723 0.820681 Mg\n0.078425 0.078425 0.535371 Mg\n0.921575 0.921575 0.464629 Mg\n0.537837 0.537837 0.149279 Si\n0.462163 0.462163 0.850721 Si\n0.130762 0.130762 0.938891 Si\n0.869238 0.869238 0.061109 Si\n0.699247 0.699247 0.632894 Si\n0.300753 0.300753 0.367106 Si\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4794710605221373,
"density_atomic": 0.05619070172681179,
"volume": 177.9653873806034,
"volume_molar": 10.717326132139215,
"formula_full": "Mg4 Si6",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -37.13764781,
"energy_per_atom": -3.7137647809999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.56364781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.449000Z",
"spacegroup": 12
}
]
}