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{
"id": "mp-19743",
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"structure_string": "La1 Fe1 Ge3\n1.0\n-2.182824 2.182824 5.008567\n2.182824 -2.182824 5.008567\n2.182824 2.182824 -5.008567\nLa Fe Ge\n1 1 3\ndirect\n0.565702 0.565702 0.000000 La\n0.231090 0.231090 0.000000 Fe\n0.321792 0.821792 0.500000 Ge\n0.003395 0.003395 0.000000 Ge\n0.821792 0.321792 0.500000 Ge\n",
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{
"id": "mp-1173193",
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"structure_string": "Sr8 Y4 Cu11 C1 O28\n1.0\n7.638545 -11.380905 0.000000\n7.638545 11.380905 0.000000\n0.000000 0.000000 3.875790\nSr Y Cu C O\n8 4 11 1 28\ndirect\n0.790785 0.973836 0.500000 Sr\n0.210089 0.026837 0.500000 Sr\n0.026837 0.210089 0.500000 Sr\n0.973836 0.790785 0.500000 Sr\n0.560025 0.737603 0.500000 Sr\n0.444358 0.259831 0.500000 Sr\n0.259831 0.444358 0.500000 Sr\n0.737603 0.560025 0.500000 Sr\n0.621914 0.128996 0.500000 Y\n0.378637 0.869543 0.500000 Y\n0.869543 0.378637 0.500000 Y\n0.128996 0.621914 0.500000 Y\n0.819883 0.180263 0.000000 Cu\n0.180263 0.819883 0.000000 Cu\n0.328224 0.671026 0.000000 Cu\n0.671026 0.328224 0.000000 Cu\n0.999986 0.999986 0.000000 Cu\n0.576672 0.930018 0.000000 Cu\n0.423795 0.068544 0.000000 Cu\n0.068544 0.423795 0.000000 Cu\n0.930018 0.576672 0.000000 Cu\n0.763007 0.763007 0.000000 Cu\n0.240058 0.240058 0.000000 Cu\n0.498235 0.498235 0.000000 C\n0.448677 0.802024 0.000000 O\n0.553454 0.194445 0.000000 O\n0.194445 0.553454 0.000000 O\n0.802024 0.448677 0.000000 O\n0.682015 0.070560 0.000000 O\n0.319264 0.927552 0.000000 O\n0.927552 0.319264 0.000000 O\n0.070560 0.682015 0.000000 O\n0.755670 0.755670 0.500000 O\n0.251135 0.251135 0.500000 O\n0.678601 0.843557 0.000000 O\n0.319526 0.154648 0.000000 O\n0.154648 0.319526 0.000000 O\n0.843557 0.678601 0.000000 O\n0.809066 0.191149 0.500000 O\n0.191149 0.809066 0.500000 O\n0.916670 0.082971 0.000000 O\n0.082971 0.916670 0.000000 O\n0.322277 0.677417 0.500000 O\n0.677417 0.322277 0.500000 O\n0.566032 0.938322 0.500000 O\n0.433950 0.060510 0.500000 O\n0.060510 0.433950 0.500000 O\n0.938322 0.566032 0.500000 O\n0.000591 0.000591 0.500000 O\n0.406546 0.506027 0.000000 O\n0.506027 0.406546 0.000000 O\n0.583978 0.583978 0.000000 O\n",
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"elements": [
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"volume": 673.8724061368672,
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"formula_full": "Sr8 Y4 Cu11 C1 O28",
"formula_reduced": "Sr8Y4Cu11CO28",
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"spacegroup": 38
},
{
"id": "mp-1046669",
"created_at": "2022-09-04T14:42:47.835349Z",
"structure_string": "Mg2 Cr2 Si2 O10\n1.0\n4.185893 3.257448 0.000000\n-4.185893 3.257448 0.000000\n0.000000 2.913436 6.280628\nMg Cr Si O\n2 2 2 10\ndirect\n0.828551 0.171449 0.750000 Mg\n0.171449 0.828551 0.250000 Mg\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.176661 0.823339 0.750000 Si\n0.823339 0.176661 0.250000 Si\n0.393835 0.825235 0.878168 O\n0.174765 0.606165 0.621832 O\n0.606165 0.174765 0.121832 O\n0.825235 0.393835 0.378168 O\n0.776793 0.860684 0.405460 O\n0.139316 0.223207 0.094540 O\n0.223207 0.139316 0.594540 O\n0.860684 0.776793 0.905460 O\n0.419273 0.580727 0.250000 O\n0.580727 0.419273 0.750000 O\n",
"nsites": 16,
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"volume": 171.27685546311287,
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"formula_full": "Mg2 Cr2 Si2 O10",
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"spacegroup": 15
},
{
"id": "mp-32697",
"created_at": "2022-09-04T14:42:47.837564Z",
"structure_string": "Y10 H21\n1.0\n6.378616 0.000000 0.000000\n-2.110565 7.054973 0.000000\n-1.073817 -2.232061 7.849895\nY H\n10 21\ndirect\n0.701251 0.653069 0.900191 Y\n0.500466 0.250001 0.500079 Y\n0.297351 0.851602 0.099324 Y\n0.702649 0.148398 0.900676 Y\n0.100477 0.449280 0.699778 Y\n0.499534 0.749999 0.499921 Y\n0.900019 0.049590 0.297334 Y\n0.298749 0.346931 0.099809 Y\n0.099981 0.950410 0.702666 Y\n0.899523 0.550720 0.300222 Y\n0.550717 0.975058 0.349562 H\n0.350868 0.575289 0.950819 H\n0.149147 0.173849 0.549469 H\n0.649132 0.424711 0.049181 H\n0.549072 0.475060 0.348663 H\n0.449283 0.024942 0.650438 H\n0.949486 0.769477 0.153128 H\n0.359449 0.077148 0.948676 H\n0.640551 0.922852 0.051324 H\n0.149690 0.676568 0.550117 H\n0.250009 0.624348 0.249098 H\n0.749991 0.375652 0.750902 H\n0.948826 0.282027 0.153039 H\n0.050514 0.230523 0.846872 H\n0.450928 0.524940 0.651337 H\n0.850853 0.826151 0.450531 H\n0.255668 0.127619 0.255962 H\n0.744332 0.872381 0.744038 H\n0.000000 0.000000 0.000000 H\n0.051174 0.717973 0.846961 H\n0.850310 0.323432 0.449883 H\n",
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"elements": [
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"volume": 353.2528396091548,
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"formula_full": "Y10 H21",
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"formula_anonymous": "A10B21",
"energy": -160.76805446999998,
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"spacegroup": 2
},
{
"id": "mp-1217708",
"created_at": "2022-09-04T14:42:47.842953Z",
"structure_string": "Tb4 Mn2 S8\n1.0\n1.905121 -6.189223 0.000000\n1.905121 6.189223 0.000000\n0.000000 0.000000 12.909250\nTb Mn S\n4 2 8\ndirect\n0.380909 0.619091 0.784212 Tb\n0.619091 0.380909 0.284212 Tb\n0.137225 0.862775 0.581796 Tb\n0.862775 0.137225 0.081796 Tb\n0.126172 0.873828 0.945447 Mn\n0.873828 0.126172 0.445447 Mn\n0.791293 0.208707 0.634413 S\n0.208707 0.791293 0.134413 S\n0.490928 0.509072 0.996293 S\n0.509072 0.490928 0.496293 S\n0.759534 0.240466 0.895235 S\n0.240466 0.759534 0.395235 S\n0.038851 0.961149 0.770605 S\n0.961149 0.038851 0.270605 S\n",
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"elements": [
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],
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"density": 5.465996757315114,
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"volume": 304.4315802895146,
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"formula_full": "Tb4 Mn2 S8",
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"energy": -96.4778794,
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"spacegroup": 36
},
{
"id": "mp-1178356",
"created_at": "2022-09-04T14:42:47.846921Z",
"structure_string": "Er4 Ti2 O10\n1.0\n2.627492 5.799789 0.000000\n-2.627492 5.799789 0.000000\n0.000000 2.994705 6.885173\nEr Ti O\n4 2 10\ndirect\n0.370605 0.353247 0.250076 Er\n0.646753 0.629395 0.249924 Er\n0.353247 0.370605 0.750076 Er\n0.629395 0.646753 0.749924 Er\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.973486 0.687034 0.140083 O\n0.247855 0.609318 0.455162 O\n0.609318 0.247855 0.955162 O\n0.312966 0.026514 0.359917 O\n0.687034 0.973486 0.640083 O\n0.831496 0.168504 0.250000 O\n0.390682 0.752145 0.044838 O\n0.752145 0.390682 0.544838 O\n0.026514 0.312966 0.859917 O\n0.168504 0.831496 0.750000 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Er4 Ti2 O10",
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{
"id": "mp-1204344",
"created_at": "2022-09-04T14:42:47.854202Z",
"structure_string": "Ga40 Cu1 Mo8\n1.0\n6.505265 -7.056197 0.000000\n6.505265 7.056197 0.000000\n-1.148522 0.000000 9.528341\nGa Cu Mo\n40 1 8\ndirect\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.365201 0.734221 0.388522 Ga\n0.734221 0.388522 0.365201 Ga\n0.388522 0.365201 0.734221 Ga\n0.634799 0.265779 0.611478 Ga\n0.265779 0.611478 0.634799 Ga\n0.611478 0.634799 0.265779 Ga\n0.220566 0.324547 0.462274 Ga\n0.324547 0.462274 0.220566 Ga\n0.462274 0.220566 0.324547 Ga\n0.779434 0.675453 0.537726 Ga\n0.675453 0.537726 0.779434 Ga\n0.537726 0.779434 0.675453 Ga\n0.925673 0.221006 0.549851 Ga\n0.221006 0.549851 0.925673 Ga\n0.549851 0.925673 0.221006 Ga\n0.074327 0.778994 0.450149 Ga\n0.778994 0.450149 0.074327 Ga\n0.450149 0.074327 0.778994 Ga\n0.213246 0.031885 0.400220 Ga\n0.031885 0.400220 0.213246 Ga\n0.400220 0.213246 0.031885 Ga\n0.786754 0.968115 0.599780 Ga\n0.968115 0.599780 0.786754 Ga\n0.599780 0.786754 0.968115 Ga\n0.255388 0.945147 0.124358 Ga\n0.945147 0.124358 0.255388 Ga\n0.124358 0.255388 0.945147 Ga\n0.744612 0.054853 0.875642 Ga\n0.054853 0.875642 0.744612 Ga\n0.875642 0.744612 0.054853 Ga\n0.823264 0.874709 0.320360 Ga\n0.874709 0.320360 0.823264 Ga\n0.320360 0.823264 0.874709 Ga\n0.176736 0.125291 0.679640 Ga\n0.125291 0.679640 0.176736 Ga\n0.679640 0.176736 0.125291 Ga\n0.000000 0.000000 0.000000 Cu\n0.198774 0.198774 0.198774 Mo\n0.801226 0.801226 0.801226 Mo\n0.387568 0.708914 0.112311 Mo\n0.708914 0.112311 0.387568 Mo\n0.112311 0.387568 0.708914 Mo\n0.612432 0.291086 0.887689 Mo\n0.291086 0.887689 0.612432 Mo\n0.887689 0.612432 0.291086 Mo\n",
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"volume": 874.7480377822176,
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"formula_full": "Ga40 Cu1 Mo8",
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{
"id": "mp-1112262",
"created_at": "2022-09-04T14:42:47.862289Z",
"structure_string": "K2 Ir1 Au1 F6\n1.0\n0.000000 4.454428 4.454428\n4.454428 0.000000 4.454428\n4.454428 4.454428 0.000000\nK Ir Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Au\n0.770266 0.229734 0.229734 F\n0.229734 0.229734 0.770266 F\n0.229734 0.770266 0.770266 F\n0.229734 0.770266 0.229734 F\n0.770266 0.229734 0.770266 F\n0.770266 0.770266 0.229734 F\n",
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"volume": 176.76888650545402,
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"formula_full": "K2 Ir1 Au1 F6",
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"energy": -45.402423760000005,
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{
"id": "mp-1221997",
"created_at": "2022-09-04T14:42:47.872328Z",
"structure_string": "Mg2 Ti8 Fe2 O20\n1.0\n4.939337 -0.000151 1.878712\n4.938858 -0.000088 -5.634891\n-0.000518 10.193744 -3.756890\nMg Ti Fe O\n2 8 2 20\ndirect\n0.580880 0.027022 0.749992 Mg\n0.080851 0.526980 0.750028 Mg\n0.662653 0.600243 0.930950 Ti\n0.162563 0.100306 0.930916 Ti\n0.481668 0.781242 0.569021 Ti\n0.981662 0.281278 0.568986 Ti\n0.332109 0.400542 0.065275 Ti\n0.832142 0.900507 0.065327 Ti\n0.516902 0.215845 0.434708 Ti\n0.016871 0.715811 0.434719 Ti\n0.414368 0.971364 0.249983 Fe\n0.914812 0.471246 0.250004 Fe\n0.317051 0.272250 0.250025 O\n0.817044 0.772236 0.250024 O\n0.698108 0.732739 0.749998 O\n0.198211 0.232733 0.749994 O\n0.262704 0.827715 0.389738 O\n0.762649 0.327837 0.389716 O\n0.122965 0.967401 0.110275 O\n0.622953 0.467478 0.110303 O\n0.737671 0.169900 0.614069 O\n0.237620 0.669819 0.614100 O\n0.873609 0.033956 0.885895 O\n0.373460 0.534053 0.885907 O\n0.691698 0.935822 0.442117 O\n0.191694 0.435792 0.442164 O\n0.499550 0.127950 0.057873 O\n0.999532 0.627903 0.057872 O\n0.310651 0.061331 0.563351 O\n0.810647 0.561323 0.563388 O\n0.497400 0.874694 0.936654 O\n0.997300 0.374679 0.936628 O\n",
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"formula_full": "Mg2 Ti8 Fe2 O20",
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{
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{
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{
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"structure_string": "Zn4 Ni8 O16\n1.0\n2.885713 -0.000001 -0.000002\n-0.000004 8.740443 -0.000559\n-0.000008 -0.000620 10.299715\nZn Ni O\n4 8 16\ndirect\n0.749999 0.245555 0.340478 Zn\n0.250000 0.754549 0.659580 Zn\n0.749999 0.745403 0.159609 Zn\n0.250000 0.254550 0.840465 Zn\n0.249999 0.414537 0.100296 Ni\n0.750000 0.085436 0.600277 Ni\n0.250000 0.914567 0.399678 Ni\n0.749999 0.585456 0.899688 Ni\n0.749999 0.561356 0.384155 Ni\n0.250000 0.438652 0.615916 Ni\n0.750000 0.061316 0.115891 Ni\n0.249998 0.938686 0.884085 Ni\n0.249999 0.904073 0.073556 O\n0.750000 0.095964 0.926423 O\n0.249999 0.404001 0.426475 O\n0.750000 0.595952 0.573630 O\n0.250000 0.027323 0.711457 O\n0.750000 0.972735 0.288528 O\n0.249999 0.527281 0.788514 O\n0.749999 0.472642 0.211524 O\n0.250000 0.619336 0.031937 O\n0.749999 0.380693 0.968033 O\n0.250000 0.119263 0.468079 O\n0.750000 0.880661 0.531874 O\n0.749999 0.787704 0.825114 O\n0.250000 0.212263 0.174820 O\n0.249999 0.712361 0.325078 O\n0.750000 0.287685 0.674838 O\n",
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}