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{
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{
"id": "mp-734315",
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"structure_string": "Cr4 P1 N3 O16\n1.0\n4.949345 -6.135675 0.000000\n4.949345 6.135675 0.000000\n-2.657018 0.000000 7.421777\nCr P N O\n4 1 3 16\ndirect\n0.373219 0.754247 0.373219 Cr\n0.373219 0.373219 0.754247 Cr\n0.754247 0.373219 0.373219 Cr\n0.998883 0.998883 0.998883 Cr\n0.322129 0.322129 0.322129 P\n0.950159 0.499481 0.950159 N\n0.950159 0.950159 0.499481 N\n0.499481 0.950159 0.950159 N\n0.300250 0.506935 0.300250 O\n0.300250 0.300250 0.506935 O\n0.506935 0.300250 0.300250 O\n0.577654 0.830489 0.360971 O\n0.360971 0.577654 0.830489 O\n0.830489 0.360971 0.577654 O\n0.360971 0.830489 0.577654 O\n0.577654 0.360971 0.830489 O\n0.830489 0.577654 0.360971 O\n0.240295 0.830970 0.240295 O\n0.240295 0.240295 0.830970 O\n0.830970 0.240295 0.240295 O\n0.175538 0.175538 0.175538 O\n0.870334 0.084574 0.870334 O\n0.870334 0.870334 0.084574 O\n0.084574 0.870334 0.870334 O\n",
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{
"id": "mp-1245505",
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"structure_string": "Mn4 V2 N6\n1.0\n5.869243 -0.087299 0.000000\n-3.010728 5.214142 0.000000\n0.000000 0.000000 4.024515\nMn V N\n4 2 6\ndirect\n0.323216 0.327381 0.428714 Mn\n0.676784 0.004165 0.428714 Mn\n0.676784 0.672619 0.928714 Mn\n0.323216 0.995835 0.928714 Mn\n0.000000 0.677487 0.428595 V\n0.000000 0.322513 0.928595 V\n0.336081 0.333658 0.928672 N\n0.663919 0.997577 0.928672 N\n0.663919 0.666342 0.428672 N\n0.336081 0.002423 0.428672 N\n0.000000 0.648392 0.928634 N\n0.000000 0.351608 0.428634 N\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.516902243894386,
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"volume": 122.10472237265479,
"volume_molar": 6.127765213240402,
"formula_full": "Mn4 V2 N6",
"formula_reduced": "Mn2VN3",
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"updated_at": "2021-11-28T01:37:37.225000Z",
"spacegroup": 63
},
{
"id": "mp-27281",
"created_at": "2022-09-04T14:46:33.726613Z",
"structure_string": "Li2 H6 O4\n1.0\n4.171937 3.760046 0.000000\n-4.171937 3.760046 0.000000\n0.000000 1.170999 3.028424\nLi H O\n2 6 4\ndirect\n0.345876 0.654124 0.500000 Li\n0.654124 0.345876 0.500000 Li\n0.018744 0.755090 0.131017 H\n0.244910 0.981256 0.868983 H\n0.981256 0.244910 0.868983 H\n0.737207 0.737207 0.651403 H\n0.262793 0.262793 0.348597 H\n0.755090 0.018744 0.131017 H\n0.717043 0.717043 0.370412 O\n0.282957 0.282957 0.629588 O\n0.792804 0.207196 0.000000 O\n0.207196 0.792804 0.000000 O\n",
"nsites": 12,
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"elements": [
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"density": 1.4668120335076738,
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"volume": 95.01180627666639,
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"formula_full": "Li2 H6 O4",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:37:31.819000Z",
"spacegroup": 12
},
{
"id": "mp-1232209",
"created_at": "2022-09-04T14:46:33.737504Z",
"structure_string": "Yb8 Mg4 Se16\n1.0\n11.337371 0.000000 0.000000\n0.000000 9.025666 0.000000\n0.000000 0.000000 7.468339\nYb Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.211755 0.750000 0.917844 Yb\n0.788245 0.250000 0.082156 Yb\n0.288245 0.250000 0.417844 Yb\n0.711755 0.750000 0.582156 Yb\n0.114447 0.250000 0.943639 Mg\n0.885553 0.750000 0.056361 Mg\n0.385553 0.750000 0.443639 Mg\n0.614447 0.250000 0.556361 Mg\n0.200955 0.050165 0.745425 Se\n0.799045 0.949835 0.254575 Se\n0.299045 0.949835 0.245425 Se\n0.700955 0.050165 0.754575 Se\n0.700955 0.449835 0.754575 Se\n0.299045 0.550165 0.245425 Se\n0.799045 0.550165 0.254575 Se\n0.200955 0.449835 0.745425 Se\n0.078403 0.750000 0.250999 Se\n0.921597 0.250000 0.749001 Se\n0.421597 0.250000 0.750999 Se\n0.578403 0.750000 0.249001 Se\n0.044804 0.250000 0.263835 Se\n0.955196 0.750000 0.736165 Se\n0.455196 0.750000 0.763835 Se\n0.544804 0.250000 0.236165 Se\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Mg-Se-Yb",
"density": 5.964306933391899,
"density_atomic": 0.0366388970538813,
"volume": 764.2151443266181,
"volume_molar": 16.436468464495032,
"formula_full": "Yb8 Mg4 Se16",
"formula_reduced": "Yb2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -117.03910931,
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"updated_at": "2021-11-28T01:37:27.150000Z",
"spacegroup": 62
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{
"id": "mp-1311453",
"created_at": "2022-09-04T14:46:33.629516Z",
"structure_string": "Li6 Cr10 O16\n1.0\n1.712826 -2.708957 -5.205717\n-10.679023 0.187231 -0.180764\n-0.148189 3.045373 -5.152925\nLi Cr O\n6 10 16\ndirect\n0.996167 0.250465 0.249970 Li\n0.003904 0.749595 0.749505 Li\n0.001897 0.250585 0.749539 Li\n0.998422 0.749600 0.250643 Li\n0.498338 0.249857 0.746473 Li\n0.501910 0.750129 0.253111 Li\n0.000192 0.499887 0.499823 Cr\n0.999447 0.000101 0.500272 Cr\n0.499731 0.999896 0.000313 Cr\n0.499794 0.000067 0.500242 Cr\n0.500245 0.500058 0.999927 Cr\n0.495702 0.247968 0.246458 Cr\n0.503878 0.751899 0.753803 Cr\n0.999677 0.999833 0.000234 Cr\n0.000567 0.500107 0.999517 Cr\n0.499998 0.499936 0.500031 Cr\n0.255148 0.389541 0.882411 O\n0.256002 0.890933 0.382783 O\n0.743595 0.109195 0.617623 O\n0.745421 0.610454 0.117267 O\n0.287362 0.377613 0.367179 O\n0.285093 0.878300 0.869033 O\n0.752061 0.388997 0.888476 O\n0.750316 0.888804 0.391225 O\n0.756593 0.392480 0.380821 O\n0.756897 0.893068 0.882926 O\n0.242372 0.106935 0.117286 O\n0.244030 0.607431 0.618452 O\n0.249322 0.111260 0.609432 O\n0.248673 0.611048 0.111196 O\n0.714413 0.121655 0.131397 O\n0.712834 0.622302 0.632633 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.276869213846071,
"density_atomic": 0.10080622439080074,
"volume": 317.4407155251042,
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"formula_full": "Li6 Cr10 O16",
"formula_reduced": "Li3Cr5O8",
"formula_anonymous": "A3B5C8",
"energy": -258.55778792,
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"spacegroup": 2
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{
"id": "mp-771050",
"created_at": "2022-09-04T14:46:33.636249Z",
"structure_string": "Li7 Mg1 Ni7 O16\n1.0\n5.020928 0.000000 0.000000\n-0.007720 5.744541 0.000000\n-1.858596 -2.694931 9.273691\nLi Mg Ni O\n7 1 7 16\ndirect\n0.247622 0.865469 0.742922 Li\n0.237902 0.378772 0.748374 Li\n0.503249 0.252340 0.998630 Li\n0.752378 0.134531 0.257078 Li\n0.762098 0.621228 0.251626 Li\n0.496751 0.747660 0.001370 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.746532 0.628120 0.749115 Ni\n0.736018 0.133211 0.751197 Ni\n0.000000 0.500000 0.000000 Ni\n0.253468 0.371880 0.250885 Ni\n0.263982 0.866789 0.248803 Ni\n0.506937 0.751001 0.500413 Ni\n0.493063 0.248999 0.499587 Ni\n0.080059 0.201397 0.872062 O\n0.630590 0.944380 0.864722 O\n0.369410 0.055620 0.135278 O\n0.913169 0.325274 0.127263 O\n0.626765 0.420318 0.865183 O\n0.086831 0.674726 0.872737 O\n0.373235 0.579682 0.134817 O\n0.919941 0.798603 0.127938 O\n0.584127 0.417558 0.375244 O\n0.165579 0.692866 0.366580 O\n0.845285 0.848741 0.635600 O\n0.599121 0.919737 0.375722 O\n0.415873 0.582442 0.624756 O\n0.154715 0.151259 0.364400 O\n0.400879 0.080263 0.624278 O\n0.834421 0.307134 0.633420 O\n",
"nsites": 31,
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"elements": [
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"volume": 267.4803902526741,
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"formula_full": "Li7 Mg1 Ni7 O16",
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"energy": -182.15025601,
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{
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"created_at": "2022-09-04T14:46:33.649300Z",
"structure_string": "As4 Pb8 S12 I4\n1.0\n6.846068 0.000000 0.000000\n0.000000 9.716532 0.000000\n0.000000 0.000000 11.922864\nAs Pb S I\n4 8 12 4\ndirect\n0.250000 0.034766 0.080392 As\n0.750000 0.965234 0.919608 As\n0.750000 0.534766 0.419608 As\n0.250000 0.465234 0.580392 As\n0.250000 0.793723 0.374738 Pb\n0.750000 0.206277 0.625262 Pb\n0.750000 0.293723 0.125262 Pb\n0.250000 0.706277 0.874738 Pb\n0.250000 0.277286 0.321756 Pb\n0.750000 0.722714 0.678244 Pb\n0.750000 0.777286 0.178244 Pb\n0.250000 0.222714 0.821756 Pb\n0.004843 0.081379 0.204890 S\n0.995157 0.918621 0.795110 S\n0.995157 0.581379 0.295110 S\n0.504843 0.918621 0.795110 S\n0.004843 0.418621 0.704890 S\n0.495157 0.081379 0.204890 S\n0.495157 0.418621 0.704890 S\n0.504843 0.581379 0.295110 S\n0.250000 0.803291 0.097604 S\n0.750000 0.196709 0.902396 S\n0.750000 0.303291 0.402396 S\n0.250000 0.696709 0.597604 S\n0.250000 0.401120 0.046626 I\n0.750000 0.598880 0.953374 I\n0.750000 0.901120 0.453374 I\n0.250000 0.098880 0.546626 I\n",
"nsites": 28,
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:46:33.651999Z",
"structure_string": "Li2 Yb2 F8\n1.0\n-2.732989 2.732989 4.876505\n2.732989 -2.732989 4.876505\n2.732989 2.732989 -4.876505\nLi Yb F\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.266439 0.816421 0.917149 F\n0.850728 0.900710 0.417149 F\n0.099290 0.516439 0.950018 F\n0.566421 0.149272 0.049982 F\n0.899272 0.349290 0.082851 F\n0.183579 0.100728 0.450018 F\n0.483561 0.433579 0.582851 F\n0.650710 0.733561 0.549982 F\n",
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"volume": 145.69492780318168,
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"formula_full": "Li2 Yb2 F8",
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"spacegroup": 88
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{
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"created_at": "2022-09-04T14:46:33.682504Z",
"structure_string": "Sr4 Mg4 Ge4\n1.0\n4.628729 0.000000 0.000000\n0.000000 7.878230 0.000000\n0.000000 0.000000 8.647173\nSr Mg Ge\n4 4 4\ndirect\n0.250000 0.015517 0.183265 Sr\n0.250000 0.515517 0.316735 Sr\n0.750000 0.484483 0.683265 Sr\n0.750000 0.984483 0.816735 Sr\n0.750000 0.357730 0.062614 Mg\n0.250000 0.642270 0.937386 Mg\n0.750000 0.857730 0.437386 Mg\n0.250000 0.142270 0.562614 Mg\n0.750000 0.220902 0.390077 Ge\n0.250000 0.279098 0.890077 Ge\n0.250000 0.779098 0.609923 Ge\n0.750000 0.720902 0.109923 Ge\n",
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"formula_full": "Sr4 Mg4 Ge4",
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{
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"created_at": "2022-09-04T14:46:33.712568Z",
"structure_string": "Pt2 I8 O4\n1.0\n5.193720 0.000000 0.000000\n0.000000 5.193720 0.000000\n0.000000 0.000000 13.393945\nPt I O\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.235727 0.764273 0.355850 I\n0.764273 0.235727 0.355850 I\n0.264273 0.264273 0.855850 I\n0.735727 0.735727 0.855850 I\n0.764273 0.235727 0.644150 I\n0.235727 0.764273 0.644150 I\n0.735727 0.735727 0.144150 I\n0.264273 0.264273 0.144150 I\n0.757140 0.757140 0.500000 O\n0.242860 0.242860 0.500000 O\n0.742860 0.257140 0.000000 O\n0.257140 0.742860 0.000000 O\n",
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"volume": 361.2980156999205,
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"formula_full": "Pt2 I8 O4",
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"energy": -43.45132696,
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"updated_at": "2021-11-28T01:37:32.837000Z",
"spacegroup": 136
},
{
"id": "mp-1218880",
"created_at": "2022-09-04T14:46:33.718637Z",
"structure_string": "Sr4 Al6 Fe2 O16\n1.0\n9.001220 0.000000 0.000000\n0.000000 5.303454 0.000000\n0.000000 0.587431 8.543347\nSr Al Fe O\n4 6 2 16\ndirect\n0.996588 0.250717 0.514052 Sr\n0.496588 0.749283 0.485948 Sr\n0.986131 0.200562 0.970488 Sr\n0.486131 0.799438 0.029512 Sr\n0.837911 0.726195 0.205008 Al\n0.337911 0.273805 0.794992 Al\n0.671468 0.219869 0.290538 Al\n0.171468 0.780131 0.709462 Al\n0.162694 0.801096 0.324244 Al\n0.662694 0.198904 0.675756 Al\n0.826006 0.710602 0.807156 Fe\n0.326006 0.289398 0.192844 Fe\n0.314058 0.613847 0.267798 O\n0.814058 0.386153 0.732202 O\n0.649676 0.905556 0.789614 O\n0.149676 0.094444 0.210386 O\n0.487243 0.346369 0.663770 O\n0.987243 0.653631 0.336230 O\n0.890525 0.639119 0.015968 O\n0.390525 0.360881 0.984032 O\n0.295110 0.945450 0.826507 O\n0.795110 0.054550 0.173493 O\n0.173474 0.443879 0.734624 O\n0.673474 0.556121 0.265376 O\n0.217255 0.881454 0.513997 O\n0.717255 0.118546 0.486003 O\n0.990760 0.906633 0.734138 O\n0.490760 0.093367 0.265862 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O-Sr",
"density": 3.583175120411334,
"density_atomic": 0.0686546254794788,
"volume": 407.83850766718314,
"volume_molar": 8.771646073286128,
"formula_full": "Sr4 Al6 Fe2 O16",
"formula_reduced": "Sr2Al3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -212.64835204,
"energy_per_atom": -7.594584001428571,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:37:36.816000Z",
"spacegroup": 4
},
{
"id": "mp-1026558",
"created_at": "2022-09-04T14:46:33.729388Z",
"structure_string": "Sr1 Mg14 W1\n1.0\n6.465643 -0.000000 0.000000\n-3.232822 5.599411 -0.000000\n0.000000 -0.000000 10.311869\nSr Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.178587 0.839293 0.125000 Mg\n0.160604 0.830302 0.625000 Mg\n0.660707 0.321413 0.125000 Mg\n0.669698 0.339396 0.625000 Mg\n0.660707 0.839293 0.125000 Mg\n0.669698 0.830302 0.625000 Mg\n0.330933 0.169067 0.398186 Mg\n0.330933 0.169067 0.851814 Mg\n0.330933 0.661868 0.398186 Mg\n0.330933 0.661868 0.851814 Mg\n0.838132 0.169067 0.398186 Mg\n0.838132 0.169067 0.851814 Mg\n0.833333 0.666667 0.367076 Mg\n0.833333 0.666667 0.882924 Mg\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"W"
],
"chemical_system": "Mg-Sr-W",
"density": 2.7209303324406156,
"density_atomic": 0.042857667181988315,
"volume": 373.3287659372249,
"volume_molar": 14.051489863944136,
"formula_full": "Sr1 Mg14 W1",
"formula_reduced": "SrMg14W",
"formula_anonymous": "ABC14",
"energy": -33.62071268,
"energy_per_atom": -2.1012945425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -33.62071268,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9432054,
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"updated_at": "2021-11-28T01:37:30.180000Z",
"spacegroup": 187
}
]
}