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{
"id": "mp-557920",
"created_at": "2022-09-04T14:41:55.965910Z",
"structure_string": "Zn6 P4 O16\n1.0\n2.835033 4.162936 0.000000\n-2.835033 4.162936 0.000000\n0.000000 3.917131 15.021706\nZn P O\n6 4 16\ndirect\n0.828988 0.724766 0.432976 Zn\n0.752062 0.247938 0.250000 Zn\n0.724766 0.828988 0.932976 Zn\n0.275234 0.171012 0.067024 Zn\n0.247938 0.752062 0.750000 Zn\n0.171012 0.275234 0.567024 Zn\n0.904947 0.766642 0.127928 P\n0.095053 0.233358 0.872072 P\n0.233359 0.095053 0.372072 P\n0.766641 0.904947 0.627928 P\n0.029619 0.973509 0.646706 O\n0.630643 0.776313 0.716396 O\n0.567154 0.181838 0.580176 O\n0.973509 0.029619 0.146706 O\n0.970381 0.026491 0.353294 O\n0.776313 0.630643 0.216396 O\n0.026491 0.970381 0.853294 O\n0.432846 0.818162 0.419824 O\n0.223687 0.369357 0.783604 O\n0.676373 0.893399 0.061296 O\n0.818162 0.432846 0.919824 O\n0.323627 0.106601 0.938704 O\n0.893399 0.676373 0.561296 O\n0.181838 0.567154 0.080176 O\n0.106601 0.323627 0.438704 O\n0.369357 0.223687 0.283604 O\n",
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"volume": 354.5741791760322,
"volume_molar": 8.212675449459717,
"formula_full": "Zn6 P4 O16",
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{
"id": "mp-1193838",
"created_at": "2022-09-04T14:41:55.972095Z",
"structure_string": "Te16 Ir2 I10\n1.0\n10.031860 0.000000 0.000000\n-0.472079 10.591449 0.000000\n-4.472025 -2.754163 10.540323\nTe Ir I\n16 2 10\ndirect\n0.420397 0.691791 0.015396 Te\n0.579603 0.308209 0.984604 Te\n0.545724 0.859712 0.266280 Te\n0.454276 0.140288 0.733720 Te\n0.706797 0.729582 0.005173 Te\n0.293203 0.270418 0.994827 Te\n0.799180 0.939564 0.226629 Te\n0.200820 0.060436 0.773371 Te\n0.431548 0.061906 0.117514 Te\n0.568452 0.938094 0.882486 Te\n0.203604 0.696062 0.670051 Te\n0.796396 0.303938 0.329949 Te\n0.052607 0.826404 0.918092 Te\n0.947393 0.173596 0.081908 Te\n0.097401 0.968629 0.169911 Te\n0.902599 0.031371 0.830089 Te\n0.308706 0.875610 0.894469 Ir\n0.691294 0.124390 0.105531 Ir\n0.293038 0.873708 0.517866 I\n0.706962 0.126292 0.482134 I\n0.469641 0.567617 0.704929 I\n0.530359 0.432383 0.295071 I\n0.082760 0.486447 0.739195 I\n0.917240 0.513553 0.260805 I\n0.903252 0.782857 0.584283 I\n0.096748 0.217143 0.415717 I\n0.196735 0.650169 0.134486 I\n0.803265 0.349831 0.865514 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ir",
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],
"chemical_system": "I-Ir-Te",
"density": 5.4787568721164925,
"density_atomic": 0.025001569313880503,
"volume": 1119.9296991511173,
"volume_molar": 24.087051034258863,
"formula_full": "Te16 Ir2 I10",
"formula_reduced": "Te8IrI5",
"formula_anonymous": "AB5C8",
"energy": -91.61453093,
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"updated_at": "2021-11-28T01:35:28.892000Z",
"spacegroup": 2
},
{
"id": "mp-559200",
"created_at": "2022-09-04T14:41:55.978823Z",
"structure_string": "Cd2 In4 S8\n1.0\n0.000000 5.514410 5.514410\n5.514410 0.000000 5.514410\n5.514410 5.514410 0.000000\nCd In S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.125000 0.125000 0.625000 In\n0.125000 0.125000 0.125000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.884829 0.884829 0.345512 S\n0.345512 0.884829 0.884829 S\n0.884829 0.345512 0.884829 S\n0.365171 0.365171 0.365171 S\n0.884829 0.884829 0.884829 S\n0.904488 0.365171 0.365171 S\n0.365171 0.904488 0.365171 S\n0.365171 0.365171 0.904488 S\n",
"nsites": 14,
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"elements": [
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"In",
"S"
],
"chemical_system": "Cd-In-S",
"density": 4.657291069079203,
"density_atomic": 0.041744655451832036,
"volume": 335.3722733717182,
"volume_molar": 14.426135980326336,
"formula_full": "Cd2 In4 S8",
"formula_reduced": "Cd(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -58.22853315,
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"total_magnetization": 6.7e-06,
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"updated_at": "2021-11-28T01:35:28.122000Z",
"spacegroup": 227
},
{
"id": "mp-1245693",
"created_at": "2022-09-04T14:41:55.985996Z",
"structure_string": "K4 Mg4 N4\n1.0\n10.253855 0.000000 0.000000\n0.000000 3.907726 0.000000\n0.000000 0.000000 6.701911\nK Mg N\n4 4 4\ndirect\n0.660098 0.250000 0.053298 K\n0.160098 0.250000 0.446702 K\n0.339902 0.750000 0.946702 K\n0.839902 0.750000 0.553298 K\n0.544477 0.250000 0.605514 Mg\n0.044477 0.250000 0.894486 Mg\n0.455523 0.750000 0.394486 Mg\n0.955523 0.750000 0.105514 Mg\n0.935937 0.250000 0.175828 N\n0.435937 0.250000 0.324172 N\n0.064063 0.750000 0.824172 N\n0.564063 0.750000 0.675828 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mg",
"N"
],
"chemical_system": "K-Mg-N",
"density": 1.914680101252425,
"density_atomic": 0.044685982757128956,
"volume": 268.5405860987937,
"volume_molar": 13.476576743831957,
"formula_full": "K4 Mg4 N4",
"formula_reduced": "KMgN",
"formula_anonymous": "ABC",
"energy": -47.00925303,
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"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:35:33.308000Z",
"spacegroup": 62
},
{
"id": "mp-1234382",
"created_at": "2022-09-04T14:41:55.987512Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.431002 3.096708 5.240689\n4.696269 -2.103334 5.564296\n4.246152 1.974504 -6.509980\nMg Al H O\n1 4 12 12\ndirect\n0.984270 0.349432 0.806445 Mg\n0.510117 0.826286 0.330409 Al\n0.478378 0.156553 0.641615 Al\n0.993188 0.670120 0.640678 Al\n0.990519 0.326778 0.309241 Al\n0.099077 0.054719 0.825845 H\n0.937868 0.975390 0.272706 H\n0.532214 0.511209 0.844482 H\n0.451124 0.433950 0.224674 H\n0.135998 0.689919 0.442142 H\n0.706281 0.302474 0.341304 H\n0.412607 0.153827 0.265044 H\n0.624191 0.877898 0.735236 H\n0.506325 0.913022 0.051824 H\n0.418202 0.207676 0.928447 H\n0.076967 0.234229 0.059012 H\n0.933447 0.699514 0.933815 H\n0.934707 0.910374 0.645718 O\n0.043313 0.066133 0.288073 O\n0.426114 0.408188 0.651350 O\n0.575678 0.587555 0.342230 O\n0.007057 0.596760 0.402104 O\n0.935695 0.372047 0.522291 O\n0.535336 0.115480 0.432462 O\n0.467703 0.886072 0.549291 O\n0.424096 0.789694 0.019678 O\n0.557059 0.187251 0.937191 O\n0.932294 0.295600 0.021175 O\n0.063857 0.661035 0.942344 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.2227643254284404,
"density_atomic": 0.11542253612218868,
"volume": 251.25076067727363,
"volume_molar": 5.217473954674534,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -171.53123763,
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"updated_at": "2021-11-28T01:35:29.020000Z",
"spacegroup": 1
},
{
"id": "mp-1222726",
"created_at": "2022-09-04T14:41:56.744269Z",
"structure_string": "Li1 Ti2 Te4\n1.0\n1.939562 7.747756 0.000000\n-1.939562 7.747756 0.000000\n0.000000 2.851907 6.032871\nLi Ti Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.751058 0.751058 0.238596 Ti\n0.248942 0.248942 0.761404 Ti\n0.127318 0.127318 0.211813 Te\n0.630778 0.630778 0.697229 Te\n0.872682 0.872682 0.788187 Te\n0.369222 0.369222 0.302771 Te\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.6147324690275315,
"density_atomic": 0.03860685314021574,
"volume": 181.31495914926785,
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"formula_full": "Li1 Ti2 Te4",
"formula_reduced": "Li(TiTe2)2",
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"energy": -37.39934006,
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"updated_at": "2021-11-28T01:35:31.317000Z",
"spacegroup": 12
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{
"id": "mp-1215046",
"created_at": "2022-09-04T14:41:55.963165Z",
"structure_string": "Ag12 H4 S4 N12 O8\n1.0\n7.102065 0.000000 0.000000\n0.000000 9.027617 0.000000\n0.000000 0.000000 11.375183\nAg H S N O\n12 4 4 12 8\ndirect\n0.008504 0.050194 0.119837 Ag\n0.991496 0.949806 0.880163 Ag\n0.508504 0.949806 0.880163 Ag\n0.491496 0.949806 0.619837 Ag\n0.491496 0.050194 0.119837 Ag\n0.508504 0.050194 0.380163 Ag\n0.991496 0.050194 0.380163 Ag\n0.008504 0.949806 0.619837 Ag\n0.250000 0.276597 0.248739 Ag\n0.750000 0.723402 0.751261 Ag\n0.250000 0.723402 0.748739 Ag\n0.750000 0.276597 0.251261 Ag\n0.250000 0.862932 0.219942 H\n0.750000 0.137068 0.780058 H\n0.250000 0.137068 0.719942 H\n0.750000 0.862932 0.280058 H\n0.250000 0.237601 0.543883 S\n0.750000 0.762399 0.456117 S\n0.250000 0.762399 0.043883 S\n0.750000 0.237601 0.956117 S\n0.250000 0.161019 0.414838 N\n0.750000 0.838981 0.585162 N\n0.250000 0.838981 0.914838 N\n0.750000 0.161019 0.085162 N\n0.250000 0.086982 0.638345 N\n0.750000 0.913018 0.361655 N\n0.250000 0.913018 0.138345 N\n0.750000 0.086982 0.861655 N\n0.250000 0.351592 0.081731 N\n0.750000 0.648408 0.918269 N\n0.250000 0.648408 0.581731 N\n0.750000 0.351592 0.418269 N\n0.074579 0.314378 0.566592 O\n0.925421 0.685622 0.433408 O\n0.574579 0.685622 0.433408 O\n0.425421 0.685622 0.066592 O\n0.425421 0.314378 0.566592 O\n0.574579 0.314378 0.933408 O\n0.925421 0.314378 0.933408 O\n0.074579 0.685622 0.066592 O\n",
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],
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"density_atomic": 0.05484585746979579,
"volume": 729.3167040378288,
"volume_molar": 10.980119625837663,
"formula_full": "Ag12 H4 S4 N12 O8",
"formula_reduced": "Ag3HSN3O2",
"formula_anonymous": "ABC2D3E3",
"energy": -197.04170823,
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"spacegroup": 57
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{
"id": "mp-1222547",
"created_at": "2022-09-04T14:41:55.980227Z",
"structure_string": "Li4 V1 Fe3 P4 O16\n1.0\n6.110671 0.000000 0.000000\n0.000000 4.752080 0.000000\n0.000000 0.013343 10.463413\nLi V Fe P O\n4 1 3 4 16\ndirect\n0.250711 0.500157 0.499607 Li\n0.749878 0.999500 0.999797 Li\n0.749289 0.500157 0.499607 Li\n0.250122 0.999500 0.999797 Li\n0.000000 0.517224 0.777685 V\n0.000000 0.974805 0.280983 Fe\n0.500000 0.475052 0.217894 Fe\n0.500000 0.023471 0.719542 Fe\n0.000000 0.081444 0.594196 P\n0.000000 0.418061 0.094732 P\n0.500000 0.918143 0.405370 P\n0.500000 0.583888 0.905914 P\n0.202738 0.214752 0.665256 O\n0.797578 0.284519 0.165499 O\n0.702662 0.784810 0.335047 O\n0.298650 0.720274 0.835867 O\n0.297338 0.784810 0.335047 O\n0.701350 0.720274 0.835867 O\n0.797262 0.214752 0.665256 O\n0.202422 0.284519 0.165499 O\n0.000000 0.758489 0.596405 O\n0.000000 0.741334 0.097094 O\n0.500000 0.241633 0.403273 O\n0.500000 0.260114 0.903066 O\n0.000000 0.292744 0.957489 O\n0.000000 0.206395 0.457176 O\n0.500000 0.705507 0.043952 O\n0.500000 0.793668 0.543083 O\n",
"nsites": 28,
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"elements": [
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"volume_molar": 6.534899060765689,
"formula_full": "Li4 V1 Fe3 P4 O16",
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"spacegroup": 6
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{
"id": "mp-1044192",
"created_at": "2022-09-04T14:41:55.981940Z",
"structure_string": "Ca2 Mn4 P4 O20\n1.0\n0.000000 5.805867 8.086651\n3.672647 0.000000 8.086651\n3.672647 5.805867 0.000000\nCa Mn P O\n2 4 4 20\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.791844 0.791844 0.208156 P\n0.458156 0.458156 0.041844 P\n0.208156 0.208156 0.791844 P\n0.041844 0.041844 0.458156 P\n0.974846 0.326896 0.006953 O\n0.416990 0.416990 0.583010 O\n0.895971 0.074347 0.388921 O\n0.243047 0.558696 0.275154 O\n0.326896 0.974846 0.691304 O\n0.354029 0.175653 0.861079 O\n0.833010 0.833010 0.666990 O\n0.583010 0.583010 0.416990 O\n0.666990 0.666990 0.833010 O\n0.275154 0.923104 0.243047 O\n0.691304 0.006953 0.326896 O\n0.558696 0.243047 0.923104 O\n0.006953 0.691304 0.974846 O\n0.074347 0.895971 0.640761 O\n0.609239 0.861079 0.175653 O\n0.388921 0.640761 0.895971 O\n0.861079 0.609239 0.354029 O\n0.640761 0.388921 0.074347 O\n0.923104 0.275154 0.558696 O\n0.175653 0.354029 0.609239 O\n",
"nsites": 30,
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],
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"volume": 344.8617015384412,
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"formula_full": "Ca2 Mn4 P4 O20",
"formula_reduced": "CaMn2(PO5)2",
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{
"id": "mp-1177807",
"created_at": "2022-09-04T14:41:56.012331Z",
"structure_string": "Li6 Cr8 P10 O48\n1.0\n0.000887 8.273057 -0.000682\n-8.191112 4.135660 -0.021755\n-1.235339 -4.137732 13.074142\nLi Cr P O\n6 8 10 48\ndirect\n0.946998 0.993304 0.264691 Li\n0.325369 0.493313 0.770838 Li\n0.677067 0.510623 0.240732 Li\n0.983821 0.541962 0.044011 Li\n0.059071 0.005328 0.740949 Li\n0.517481 0.045698 0.545091 Li\n0.528826 0.986856 0.180166 Cr\n0.184451 0.714829 0.977112 Cr\n0.925348 0.779981 0.521543 Cr\n0.663906 0.486002 0.680538 Cr\n0.343156 0.511498 0.320973 Cr\n0.077014 0.214375 0.477107 Cr\n0.815345 0.280705 0.020823 Cr\n0.465832 0.012369 0.820109 Cr\n0.289679 0.873482 0.606143 P\n0.801962 0.943895 0.040023 P\n0.845505 0.751501 0.748790 P\n0.559192 0.623153 0.895234 P\n0.711181 0.552702 0.461305 P\n0.294828 0.443262 0.540705 P\n0.443651 0.374433 0.106966 P\n0.150724 0.251641 0.248565 P\n0.196048 0.053005 0.960323 P\n0.713594 0.121966 0.395600 P\n0.106413 0.934921 0.916759 O\n0.293145 0.989204 0.528023 O\n0.304570 0.946147 0.713013 O\n0.674751 0.900439 0.768566 O\n0.375652 0.962217 0.051636 O\n0.091291 0.880235 0.583551 O\n0.546596 0.792358 0.893521 O\n0.753940 0.896870 0.129851 O\n0.874582 0.819695 0.658755 O\n0.597279 0.806914 0.231562 O\n0.958517 0.760184 0.411278 O\n0.031768 0.689181 0.838969 O\n0.448265 0.704143 0.608544 O\n0.949944 0.778357 0.015068 O\n0.727383 0.712188 0.489345 O\n0.386586 0.615338 0.914309 O\n0.305242 0.740568 0.086623 O\n0.177835 0.689261 0.267361 O\n0.808935 0.600931 0.726629 O\n0.546050 0.548186 0.789746 O\n0.751061 0.511431 0.978324 O\n0.524564 0.602073 0.372073 O\n0.128103 0.560294 0.582279 O\n0.286629 0.533759 0.447549 O\n0.715476 0.460724 0.552722 O\n0.874268 0.434924 0.417051 O\n0.481511 0.393635 0.629643 O\n0.245995 0.489518 0.028663 O\n0.464654 0.447559 0.213604 O\n0.195446 0.398673 0.269093 O\n0.827321 0.307053 0.733099 O\n0.689499 0.262530 0.910678 O\n0.611702 0.380429 0.082848 O\n0.285479 0.278512 0.515281 O\n0.048399 0.212804 0.988211 O\n0.555198 0.291375 0.393602 O\n0.963202 0.321739 0.158376 O\n0.039889 0.239368 0.586640 O\n0.398597 0.191472 0.767879 O\n0.116429 0.189621 0.338545 O\n0.243270 0.101153 0.870348 O\n0.455735 0.205497 0.110098 O\n0.912691 0.114372 0.414400 O\n0.626454 0.034590 0.946994 O\n0.313733 0.100116 0.225269 O\n0.695086 0.046703 0.290302 O\n0.716672 0.010784 0.479139 O\n0.894700 0.060317 0.080982 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.876785945194695,
"density_atomic": 0.08124394732573782,
"volume": 886.2198646174178,
"volume_molar": 7.412417734769768,
"formula_full": "Li6 Cr8 P10 O48",
"formula_reduced": "Li3Cr4P5O24",
"formula_anonymous": "A3B4C5D24",
"energy": -543.44773233,
"energy_per_atom": -7.54788517125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.47973232999993,
"band_gap": 0.9424,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.392000Z",
"spacegroup": 1
},
{
"id": "mp-1063255",
"created_at": "2022-09-04T14:41:56.022562Z",
"structure_string": "La1 Pd2\n1.0\n-2.003874 2.003874 4.471731\n2.003874 -2.003874 4.471731\n2.003874 2.003874 -4.471731\nLa Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Pd"
],
"chemical_system": "La-Pd",
"density": 8.132070367747533,
"density_atomic": 0.04176810502354823,
"volume": 71.82514021904142,
"volume_molar": 14.418036816860154,
"formula_full": "La1 Pd2",
"formula_reduced": "LaPd2",
"formula_anonymous": "AB2",
"energy": -17.09318186,
"energy_per_atom": -5.697727286666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -17.09318186,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:28.670000Z",
"spacegroup": 139
},
{
"id": "mp-1228890",
"created_at": "2022-09-04T14:41:56.066694Z",
"structure_string": "Al1 In1 Sb2\n1.0\n4.550236 0.000000 0.000000\n0.000000 4.550236 0.000000\n0.000000 0.000000 6.398853\nAl In Sb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.232407 Sb\n0.500000 0.000000 0.767593 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"In",
"Sb"
],
"chemical_system": "Al-In-Sb",
"density": 4.829477549251099,
"density_atomic": 0.030191870066669582,
"volume": 132.4859967655933,
"volume_molar": 19.94623303128269,
"formula_full": "Al1 In1 Sb2",
"formula_reduced": "AlInSb2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -15.27634505,
"band_gap": 0.3185000000000002,
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"updated_at": "2021-11-28T01:35:31.330000Z",
"spacegroup": 115
}
]
}