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{
"id": "mp-1105409",
"created_at": "2022-09-04T14:45:55.066302Z",
"structure_string": "Y2 Sb2 Pb4 O12\n1.0\n2.968455 5.176113 0.000000\n-2.968455 5.176113 0.000000\n0.000000 3.332184 9.758365\nY Sb Pb O\n2 2 4 12\ndirect\n0.252491 0.747509 0.250000 Y\n0.747509 0.252491 0.750000 Y\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.653805 0.081196 0.127300 Pb\n0.918804 0.346195 0.372700 Pb\n0.346195 0.918804 0.872700 Pb\n0.081196 0.653805 0.627300 Pb\n0.105553 0.690577 0.087065 O\n0.309423 0.894447 0.412935 O\n0.894447 0.309423 0.912935 O\n0.690577 0.105553 0.587065 O\n0.889686 0.816374 0.850434 O\n0.183626 0.110314 0.649566 O\n0.110314 0.183626 0.149566 O\n0.816374 0.889686 0.350434 O\n0.670656 0.640797 0.615756 O\n0.359203 0.329344 0.884244 O\n0.329344 0.359203 0.384244 O\n0.640797 0.670656 0.115756 O\n",
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{
"id": "mp-1105406",
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"structure_string": "Ba4 P12\n1.0\n7.847277 0.000000 0.000000\n0.000000 6.604809 0.000000\n0.000000 2.164925 7.970313\nBa P\n4 12\ndirect\n0.110646 0.688622 0.697406 Ba\n0.610646 0.311378 0.802594 Ba\n0.889354 0.311378 0.302594 Ba\n0.389354 0.688622 0.197406 Ba\n0.631685 0.962092 0.553300 P\n0.131685 0.037908 0.946700 P\n0.368315 0.037908 0.446700 P\n0.868315 0.962092 0.053300 P\n0.542215 0.811520 0.812034 P\n0.042215 0.188480 0.687966 P\n0.457785 0.188480 0.187966 P\n0.957785 0.811520 0.312034 P\n0.770976 0.698464 0.958193 P\n0.270976 0.301536 0.541807 P\n0.229024 0.301536 0.041807 P\n0.729024 0.698464 0.458193 P\n",
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"elements": [
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"density": 3.7021232399772463,
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"volume": 413.09945578477254,
"volume_molar": 15.548394191345603,
"formula_full": "Ba4 P12",
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"updated_at": "2021-11-28T01:34:59.559000Z",
"spacegroup": 14
},
{
"id": "mp-1105404",
"created_at": "2022-09-04T14:39:49.319856Z",
"structure_string": "Mn7 Cd1 O12\n1.0\n0.000095 0.000025 -6.463515\n-0.000018 -6.160078 2.154529\n-5.334801 3.080038 2.154572\nMn Cd O\n7 1 12\ndirect\n0.499989 0.000008 0.500019 Mn\n0.000006 0.499989 0.499991 Mn\n0.500007 0.500000 0.000013 Mn\n0.999997 0.000015 0.499996 Mn\n0.499989 0.499993 0.499992 Mn\n0.999981 0.499984 0.999993 Mn\n0.500000 0.999999 0.999996 Mn\n0.000002 0.000001 0.000000 Cd\n0.131936 0.824009 0.327096 O\n0.804881 0.672952 0.496913 O\n0.307930 0.503093 0.175986 O\n0.868068 0.175993 0.672904 O\n0.195123 0.327050 0.503088 O\n0.692075 0.496909 0.824014 O\n0.525279 0.837722 0.702706 O\n0.822589 0.297304 0.135020 O\n0.687603 0.865004 0.162329 O\n0.474726 0.162280 0.297294 O\n0.177416 0.702698 0.864980 O\n0.312401 0.134998 0.837671 O\n",
"nsites": 20,
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"elements": [
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"density": 5.386169387732588,
"density_atomic": 0.0941587146238932,
"volume": 212.40731757955527,
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"formula_full": "Mn7 Cd1 O12",
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"energy": -162.18970236,
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"updated_at": "2021-11-28T01:34:39.475000Z",
"spacegroup": 148
},
{
"id": "mp-1105402",
"created_at": "2022-09-04T14:41:14.014132Z",
"structure_string": "Sr4 Dy2 Mo2 O12\n1.0\n5.840154 0.000000 0.000000\n0.000000 5.885288 0.000000\n-5.761807 0.000000 8.358276\nSr Dy Mo O\n4 2 2 12\ndirect\n0.244677 0.465359 0.748004 Sr\n0.244677 0.034641 0.248004 Sr\n0.755323 0.534641 0.251996 Sr\n0.755323 0.965359 0.751996 Sr\n0.500000 0.500000 0.500000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.763357 0.189588 0.535394 O\n0.763357 0.310412 0.035394 O\n0.236643 0.810412 0.464606 O\n0.236643 0.689588 0.964606 O\n0.153840 0.218403 0.959641 O\n0.153840 0.281597 0.459641 O\n0.846160 0.781597 0.040359 O\n0.846160 0.718403 0.540359 O\n0.311939 0.016955 0.736942 O\n0.311939 0.483045 0.236942 O\n0.688061 0.983045 0.263058 O\n0.688061 0.516955 0.763058 O\n",
"nsites": 20,
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"elements": [
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"density": 6.123235869153924,
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"formula_full": "Sr4 Dy2 Mo2 O12",
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"updated_at": "2021-11-28T01:35:18.506000Z",
"spacegroup": 14
},
{
"id": "mp-1105401",
"created_at": "2022-09-04T14:42:55.768651Z",
"structure_string": "Na2 Y2 Mn2 W2 O12\n1.0\n5.476254 0.000000 -0.019371\n0.000000 5.677692 0.000000\n0.008981 0.000000 7.999255\nNa Y Mn W O\n2 2 2 2 12\ndirect\n0.253231 0.737516 0.000966 Na\n0.746769 0.237516 0.999034 Na\n0.266008 0.836422 0.501751 Y\n0.733992 0.336422 0.498249 Y\n0.752839 0.780232 0.242992 Mn\n0.247161 0.280232 0.757008 Mn\n0.762679 0.769641 0.756510 W\n0.237321 0.269641 0.243490 W\n0.569056 0.045156 0.677097 O\n0.430944 0.545156 0.322903 O\n0.530381 0.078720 0.321045 O\n0.469619 0.578720 0.678955 O\n0.937849 0.436058 0.224878 O\n0.062151 0.936058 0.775122 O\n0.910669 0.465208 0.784746 O\n0.089331 0.965208 0.215254 O\n0.866341 0.725467 0.506936 O\n0.133659 0.225467 0.493064 O\n0.670307 0.808988 0.979485 O\n0.329693 0.308988 0.020515 O\n",
"nsites": 20,
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"elements": [
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"density": 5.964296994526238,
"density_atomic": 0.08041245411373461,
"volume": 248.71769205939404,
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"formula_full": "Na2 Y2 Mn2 W2 O12",
"formula_reduced": "NaYMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -172.78869716999998,
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"updated_at": "2021-11-28T01:35:53.341000Z",
"spacegroup": 4
},
{
"id": "mp-1105400",
"created_at": "2022-09-04T14:44:10.570797Z",
"structure_string": "Nd6 Bi8 Au6\n1.0\n-5.172282 5.172282 5.172282\n5.172282 -5.172282 5.172282\n5.172282 5.172282 -5.172282\nNd Bi Au\n6 8 6\ndirect\n0.875000 0.250000 0.125000 Nd\n0.625000 0.750000 0.375000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.676104 0.500000 0.000000 Bi\n0.500000 0.000000 0.676104 Bi\n0.000000 0.676104 0.500000 Bi\n0.823896 0.823896 0.823896 Bi\n0.500000 0.000000 0.176104 Bi\n0.176104 0.500000 0.000000 Bi\n0.000000 0.176104 0.500000 Bi\n0.323896 0.323896 0.323896 Bi\n0.375000 0.250000 0.625000 Au\n0.125000 0.750000 0.875000 Au\n0.250000 0.625000 0.375000 Au\n0.750000 0.875000 0.125000 Au\n0.625000 0.375000 0.250000 Au\n0.875000 0.125000 0.750000 Au\n",
"nsites": 20,
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"elements": [
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"density": 11.157830187472207,
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"volume": 553.4859193199233,
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"formula_full": "Nd6 Bi8 Au6",
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"energy": -93.94436356,
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"updated_at": "2021-11-28T01:36:31.211000Z",
"spacegroup": 220
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{
"id": "mp-11054",
"created_at": "2022-09-04T14:46:01.401588Z",
"structure_string": "Rb16 Sn16\n1.0\n-5.969616 5.969616 9.767665\n5.969616 -5.969616 9.767665\n5.969616 5.969616 -9.767665\nRb Sn\n16 16\ndirect\n0.125000 0.237167 0.612167 Rb\n0.987167 0.875000 0.612167 Rb\n0.262833 0.375000 0.387833 Rb\n0.625000 0.512833 0.387833 Rb\n0.625000 0.012833 0.887833 Rb\n0.762833 0.375000 0.887833 Rb\n0.487167 0.875000 0.112167 Rb\n0.125000 0.737167 0.112167 Rb\n0.627719 0.627719 0.755438 Rb\n0.377719 0.122281 0.500000 Rb\n0.622281 0.877719 0.500000 Rb\n0.872281 0.872281 0.244562 Rb\n0.122281 0.622281 0.744562 Rb\n0.372281 0.127719 0.000000 Rb\n0.127719 0.372281 0.000000 Rb\n0.877719 0.377719 0.255438 Rb\n0.945886 0.117485 0.954174 Sn\n0.867485 0.413311 0.671600 Sn\n0.741711 0.195886 0.328400 Sn\n0.304114 0.758289 0.671600 Sn\n0.086689 0.632515 0.328400 Sn\n0.508289 0.336689 0.954174 Sn\n0.382515 0.554114 0.045826 Sn\n0.163311 0.991711 0.045826 Sn\n0.804114 0.132515 0.545826 Sn\n0.882515 0.836689 0.828400 Sn\n0.008289 0.054114 0.171600 Sn\n0.445886 0.491711 0.828400 Sn\n0.663311 0.617485 0.171600 Sn\n0.241711 0.913311 0.545826 Sn\n0.367485 0.695886 0.454174 Sn\n0.586689 0.258289 0.454174 Sn\n",
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"elements": [
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"density": 3.896135578356101,
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"volume": 1392.3343543419296,
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"formula_full": "Rb16 Sn16",
"formula_reduced": "RbSn",
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"energy": -88.7584905,
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"spacegroup": 142
},
{
"id": "mp-1105399",
"created_at": "2022-09-04T14:39:30.287102Z",
"structure_string": "La4 Mo2 O10\n1.0\n-4.513000 4.513000 3.049011\n4.513000 -4.513000 3.049011\n4.513000 4.513000 -3.049011\nLa Mo O\n4 2 10\ndirect\n0.392136 0.178350 0.570487 La\n0.607864 0.821650 0.429513 La\n0.821650 0.392136 0.213786 La\n0.178350 0.607864 0.786214 La\n0.204368 0.204368 0.000000 Mo\n0.795632 0.795632 0.000000 Mo\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.454818 0.360319 0.284403 O\n0.075916 0.170415 0.715597 O\n0.170415 0.454818 0.094499 O\n0.360319 0.075916 0.905501 O\n0.545182 0.639681 0.715597 O\n0.924084 0.829585 0.284403 O\n0.829585 0.545182 0.905501 O\n0.639681 0.924084 0.094499 O\n",
"nsites": 16,
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"elements": [
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"density": 6.066582527361159,
"density_atomic": 0.06441252634588401,
"volume": 248.39888927943602,
"volume_molar": 9.349331724177619,
"formula_full": "La4 Mo2 O10",
"formula_reduced": "La2MoO5",
"formula_anonymous": "AB2C5",
"energy": -140.93183655,
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"updated_at": "2021-11-28T01:34:35.126000Z",
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{
"id": "mp-1105397",
"created_at": "2022-09-04T14:39:44.245808Z",
"structure_string": "Mn2 Fe8 Si2 B4\n1.0\n5.530496 0.000000 0.000000\n0.000000 5.530496 0.000000\n-2.765248 -2.765248 5.138744\nMn Fe Si B\n2 8 2 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.032550 0.532550 0.727729 Fe\n0.695179 0.195179 0.727729 Fe\n0.195179 0.032550 0.727729 Fe\n0.532550 0.695179 0.727729 Fe\n0.967450 0.467450 0.272271 Fe\n0.304821 0.804821 0.272271 Fe\n0.804821 0.967450 0.272271 Fe\n0.467450 0.304821 0.272271 Fe\n0.250000 0.250000 0.500000 Si\n0.750000 0.750000 0.500000 Si\n0.380785 0.880785 0.000000 B\n0.619215 0.119215 0.000000 B\n0.119215 0.380785 0.000000 B\n0.880785 0.619215 0.000000 B\n",
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"volume": 157.1756075700987,
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"formula_full": "Mn2 Fe8 Si2 B4",
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{
"id": "mp-1105395",
"created_at": "2022-09-04T14:42:51.239117Z",
"structure_string": "Ca4 Sc2 Os2 O12\n1.0\n5.667346 0.000000 0.000000\n0.000000 5.508824 0.000000\n0.000000 5.482728 7.883405\nCa Sc Os O\n4 2 2 12\ndirect\n0.947833 0.238457 0.749818 Ca\n0.552167 0.238457 0.249818 Ca\n0.052167 0.761543 0.250182 Ca\n0.447833 0.761543 0.750182 Ca\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.530061 0.335602 0.757681 O\n0.969939 0.335602 0.257681 O\n0.469939 0.664398 0.242319 O\n0.030061 0.664398 0.742319 O\n0.696269 0.756683 0.951931 O\n0.803731 0.756683 0.451931 O\n0.303731 0.243317 0.048069 O\n0.196269 0.243317 0.548069 O\n0.789823 0.141686 0.050145 O\n0.710177 0.141686 0.550145 O\n0.210177 0.858314 0.949855 O\n0.289823 0.858314 0.449855 O\n",
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"formula_full": "Ca4 Sc2 Os2 O12",
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{
"id": "mp-1105394",
"created_at": "2022-09-04T14:45:35.983981Z",
"structure_string": "Sr4 Ho2 Mo2 O12\n1.0\n5.835543 0.000000 -0.037956\n0.000000 5.886056 0.000000\n-0.021582 0.000000 8.333324\nSr Ho Mo O\n4 2 2 12\ndirect\n0.495278 0.533617 0.251858 Sr\n0.995278 0.966383 0.751858 Sr\n0.504722 0.466383 0.748142 Sr\n0.004722 0.033617 0.248142 Sr\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.230698 0.805778 0.464378 O\n0.730698 0.694222 0.964378 O\n0.769302 0.194222 0.535622 O\n0.269302 0.305778 0.035622 O\n0.199030 0.778408 0.043036 O\n0.699030 0.721592 0.543036 O\n0.800970 0.221592 0.956964 O\n0.300970 0.278408 0.456964 O\n0.576865 0.980671 0.262406 O\n0.076865 0.519329 0.762406 O\n0.423135 0.019329 0.737594 O\n0.923135 0.480671 0.237594 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O-Sr",
"density": 6.173923185895629,
"density_atomic": 0.06987364203883728,
"volume": 286.2309651597031,
"volume_molar": 8.61861581031194,
"formula_full": "Sr4 Ho2 Mo2 O12",
"formula_reduced": "Sr2HoMoO6",
"formula_anonymous": "ABC2D6",
"energy": -159.08349441,
"energy_per_atom": -7.954174720499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.43549441,
"band_gap": 1.332,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.173000Z",
"spacegroup": 14
},
{
"id": "mp-1105393",
"created_at": "2022-09-04T14:41:29.750162Z",
"structure_string": "Li7 Eu4 Bi6\n1.0\n2.416699 8.797950 0.000000\n-2.416699 8.797950 0.000000\n0.000000 7.487606 10.433594\nLi Eu Bi\n7 4 6\ndirect\n0.050552 0.050552 0.680346 Li\n0.949448 0.949448 0.319654 Li\n0.237511 0.237511 0.912076 Li\n0.762489 0.762489 0.087924 Li\n0.417496 0.417496 0.656290 Li\n0.582504 0.582504 0.343710 Li\n0.000000 0.000000 0.500000 Li\n0.259308 0.259308 0.339934 Eu\n0.740692 0.740692 0.660066 Eu\n0.432360 0.432360 0.913602 Eu\n0.567640 0.567640 0.086398 Eu\n0.094381 0.094381 0.866617 Bi\n0.905619 0.905619 0.133383 Bi\n0.154351 0.154351 0.185163 Bi\n0.845649 0.845649 0.814837 Bi\n0.384640 0.384640 0.463038 Bi\n0.615360 0.615360 0.536962 Bi\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Li",
"Eu",
"Bi"
],
"chemical_system": "Bi-Eu-Li",
"density": 7.14971066332038,
"density_atomic": 0.038316068476362784,
"volume": 443.6780879668621,
"volume_molar": 15.717011163906506,
"formula_full": "Li7 Eu4 Bi6",
"formula_reduced": "Li7(Eu2Bi3)2",
"formula_anonymous": "A4B6C7",
"energy": -89.95701436,
"energy_per_atom": -5.2915890800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.95701436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.1588877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.585000Z",
"spacegroup": 12
}
]
}