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{
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{
"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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"density": 2.2227643254284404,
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"volume": 251.25076067727363,
"volume_molar": 5.217473954674534,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
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"energy": -171.53123763,
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"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,
"volume_molar": 15.598631512722012,
"formula_full": "Li1 Ti2 Te4",
"formula_reduced": "Li(TiTe2)2",
"formula_anonymous": "AB2C4",
"energy": -37.39934006,
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"updated_at": "2021-11-28T01:35:31.317000Z",
"spacegroup": 12
},
{
"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",
"nsites": 40,
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"elements": [
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"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-S",
"density": 3.9225113616947787,
"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,
"energy_per_atom": -4.9260427057500005,
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"spacegroup": 57
},
{
"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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"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 3.4218800909301574,
"density_atomic": 0.09215353908304118,
"volume": 303.8407453322949,
"volume_molar": 6.534899060765689,
"formula_full": "Li4 V1 Fe3 P4 O16",
"formula_reduced": "Li4VFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -213.43889587,
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"updated_at": "2021-11-28T01:35:31.646000Z",
"spacegroup": 6
},
{
"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,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.581419409515712,
"density_atomic": 0.08699139355332546,
"volume": 344.8617015384412,
"volume_molar": 6.922685697992004,
"formula_full": "Ca2 Mn4 P4 O20",
"formula_reduced": "CaMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -234.50341561,
"energy_per_atom": -7.816780520333333,
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"updated_at": "2021-11-28T01:35:32.577000Z",
"spacegroup": 70
},
{
"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",
"nsites": 72,
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"elements": [
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],
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"density": 2.876785945194695,
"density_atomic": 0.08124394732573782,
"volume": 886.2198646174178,
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"formula_full": "Li6 Cr8 P10 O48",
"formula_reduced": "Li3Cr4P5O24",
"formula_anonymous": "A3B4C5D24",
"energy": -543.44773233,
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"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,
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"elements": [
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],
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"density": 8.132070367747533,
"density_atomic": 0.04176810502354823,
"volume": 71.82514021904142,
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"formula_full": "La1 Pd2",
"formula_reduced": "LaPd2",
"formula_anonymous": "AB2",
"energy": -17.09318186,
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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,
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{
"id": "mp-1233067",
"created_at": "2022-09-04T14:41:56.202478Z",
"structure_string": "Ca1 Si6 O12\n1.0\n4.692068 -0.183693 1.844877\n1.667953 6.602463 2.266922\n-0.011291 -0.116743 8.245070\nCa Si O\n1 6 12\ndirect\n0.712184 0.153469 0.600145 Ca\n0.348691 0.325549 0.309911 Si\n0.011168 0.211277 0.146526 Si\n0.658605 0.660885 0.668590 Si\n0.982827 0.806644 0.872616 Si\n0.083413 0.259401 0.766321 Si\n0.977832 0.756126 0.257187 Si\n0.801295 0.425272 0.683744 O\n0.926124 0.049111 0.829702 O\n0.239676 0.568813 0.297629 O\n0.089880 0.965881 0.187112 O\n0.190102 0.182332 0.486005 O\n0.929541 0.326258 0.966879 O\n0.312409 0.699117 0.774744 O\n0.785177 0.779097 0.760543 O\n0.700655 0.275962 0.303910 O\n0.293492 0.281608 0.142184 O\n0.887151 0.727947 0.092213 O\n0.719777 0.768464 0.452252 O\n",
"nsites": 19,
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"elements": [
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"density": 2.5685133687467396,
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"volume": 258.9766739939712,
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"formula_full": "Ca1 Si6 O12",
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"energy": -152.11225615,
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{
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"structure_string": "Y4 Mg2 Pd4\n1.0\n0.000000 0.000000 3.896330\n7.611539 0.000000 0.000000\n0.000000 7.611539 0.000000\nY Mg Pd\n4 2 4\ndirect\n0.500000 0.170322 0.670322 Y\n0.500000 0.829678 0.329678 Y\n0.500000 0.329678 0.170322 Y\n0.500000 0.670322 0.829678 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.630884 0.130884 Pd\n0.000000 0.369116 0.869116 Pd\n0.000000 0.869116 0.630884 Pd\n0.000000 0.130884 0.369116 Pd\n",
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"density": 6.104937020480944,
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"formula_full": "Y4 Mg2 Pd4",
"formula_reduced": "Y2MgPd2",
"formula_anonymous": "AB2C2",
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},
{
"id": "mp-1017269",
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"structure_string": "Mg12 Ga2 Sb2\n1.0\n5.266154 0.000000 0.000000\n0.000000 6.153048 0.000000\n0.000000 0.000000 11.020356\nMg Ga Sb\n12 2 2\ndirect\n0.000000 0.250318 0.084634 Mg\n0.000000 0.749682 0.084634 Mg\n0.000000 0.000000 0.332104 Mg\n0.500000 0.745832 0.411877 Mg\n0.500000 0.254168 0.411877 Mg\n0.500000 0.000000 0.167353 Mg\n0.000000 0.750318 0.584634 Mg\n0.000000 0.249682 0.584634 Mg\n0.000000 0.500000 0.832104 Mg\n0.500000 0.245832 0.911877 Mg\n0.500000 0.754168 0.911877 Mg\n0.500000 0.500000 0.667353 Mg\n0.000000 0.500000 0.347014 Ga\n0.000000 0.000000 0.847014 Ga\n0.500000 0.500000 0.160507 Sb\n0.500000 0.000000 0.660507 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-Mg-Sb",
"density": 3.137131257472392,
"density_atomic": 0.04480644628964387,
"volume": 357.091475109868,
"volume_molar": 13.440344545672884,
"formula_full": "Mg12 Ga2 Sb2",
"formula_reduced": "Mg6GaSb",
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"spacegroup": 38
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{
"id": "mp-1222606",
"created_at": "2022-09-04T14:42:12.802872Z",
"structure_string": "Li2 Zn1 Sb1\n1.0\n0.000000 3.367840 3.367840\n3.367840 0.000000 3.367840\n3.367840 3.367840 0.000000\nLi Zn Sb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sb"
],
"chemical_system": "Li-Sb-Zn",
"density": 4.3698948511038695,
"density_atomic": 0.05235710721924493,
"volume": 76.39841489427663,
"volume_molar": 11.502050208355358,
"formula_full": "Li2 Zn1 Sb1",
"formula_reduced": "Li2ZnSb",
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"updated_at": "2021-11-28T01:35:38.355000Z",
"spacegroup": 216
}
]
}