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{
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{
"id": "mp-1228318",
"created_at": "2022-09-04T14:39:44.941376Z",
"structure_string": "Ba6 Li2 Ir2 Ru2 O18\n1.0\n2.941909 -5.095535 0.000000\n2.941909 5.095535 0.000000\n0.000000 0.000000 14.213462\nBa Li Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749133 Ba\n0.000000 0.000000 0.249133 Ba\n0.666667 0.333333 0.415606 Ba\n0.333333 0.666667 0.587089 Ba\n0.333333 0.666667 0.915606 Ba\n0.666667 0.333333 0.087089 Ba\n0.000000 0.000000 0.501253 Li\n0.000000 0.000000 0.001253 Li\n0.666667 0.333333 0.661090 Ir\n0.333333 0.666667 0.161090 Ir\n0.333333 0.666667 0.342268 Ru\n0.666667 0.333333 0.842268 Ru\n0.508835 0.017670 0.748848 O\n0.508835 0.491165 0.748848 O\n0.982330 0.491165 0.748848 O\n0.491165 0.982330 0.248848 O\n0.491165 0.508835 0.248848 O\n0.017670 0.508835 0.248848 O\n0.823785 0.647570 0.913544 O\n0.823785 0.176215 0.913544 O\n0.352430 0.176215 0.913544 O\n0.176309 0.352617 0.085479 O\n0.176309 0.823691 0.085479 O\n0.647383 0.823691 0.085479 O\n0.176215 0.352430 0.413544 O\n0.176215 0.823785 0.413544 O\n0.647570 0.823785 0.413544 O\n0.823691 0.647383 0.585479 O\n0.823691 0.176309 0.585479 O\n0.352617 0.176309 0.585479 O\n",
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{
"id": "mp-1247047",
"created_at": "2022-09-04T14:39:44.954286Z",
"structure_string": "Sm3 Mg2 Ti1 S8\n1.0\n6.866450 0.000086 3.964321\n2.288876 6.328469 3.964336\n-0.000051 -0.000002 7.928732\nSm Mg Ti S\n3 2 1 8\ndirect\n0.500002 0.500018 0.499981 Sm\n0.499996 0.499993 0.999999 Sm\n0.000001 0.499993 0.500011 Sm\n0.875148 0.874544 0.875164 Mg\n0.124852 0.125463 0.124834 Mg\n0.499997 -0.000003 0.500011 Ti\n0.731411 0.771453 0.731415 S\n0.268603 0.228551 0.734263 S\n0.253044 0.740855 0.253047 S\n0.734279 0.228554 0.268579 S\n0.746942 0.259147 0.746938 S\n0.265721 0.771445 0.731415 S\n0.268588 0.228530 0.268605 S\n0.731420 0.771453 0.265737 S\n",
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"volume": 344.53579483471987,
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"formula_full": "Sm3 Mg2 Ti1 S8",
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{
"id": "mp-622203",
"created_at": "2022-09-04T14:39:44.961934Z",
"structure_string": "Ba4 Mn4 Ga4 F28\n1.0\n2.688482 7.004980 0.000000\n-2.688482 7.004980 0.000000\n0.000000 0.299875 14.910156\nBa Mn Ga F\n4 4 4 28\ndirect\n0.766244 0.854950 0.621600 Ba\n0.854950 0.766244 0.121600 Ba\n0.145050 0.233756 0.878400 Ba\n0.233756 0.145050 0.378400 Ba\n0.455001 0.544999 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.544999 0.455001 0.250000 Mn\n0.500000 0.500000 0.000000 Mn\n0.115551 0.122965 0.125596 Ga\n0.122965 0.115551 0.625596 Ga\n0.877035 0.884449 0.374404 Ga\n0.884449 0.877035 0.874404 Ga\n0.427739 0.830031 0.546458 F\n0.639482 0.473941 0.871482 F\n0.050138 0.620834 0.778125 F\n0.895110 0.116091 0.341407 F\n0.620834 0.050138 0.278125 F\n0.360518 0.526059 0.128518 F\n0.572261 0.169969 0.453542 F\n0.694642 0.809222 0.910572 F\n0.473941 0.639482 0.371482 F\n0.398439 0.841859 0.202723 F\n0.379166 0.949862 0.721875 F\n0.190778 0.305358 0.589428 F\n0.883909 0.104890 0.158593 F\n0.169969 0.572261 0.953542 F\n0.526059 0.360518 0.628518 F\n0.305358 0.190778 0.089428 F\n0.747148 0.088692 0.980498 F\n0.088692 0.747148 0.480498 F\n0.252852 0.911308 0.019502 F\n0.601561 0.158141 0.797277 F\n0.116091 0.895110 0.841407 F\n0.104890 0.883909 0.658593 F\n0.949862 0.379166 0.221875 F\n0.158141 0.601561 0.297277 F\n0.911308 0.252852 0.519502 F\n0.841859 0.398439 0.702723 F\n0.830031 0.427739 0.046458 F\n0.809222 0.694642 0.410572 F\n",
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"density": 4.67148043242083,
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"formula_full": "Ba4 Mn4 Ga4 F28",
"formula_reduced": "BaMnGaF7",
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{
"id": "mp-867155",
"created_at": "2022-09-04T14:39:44.905506Z",
"structure_string": "Sr10 Cd4 Sb10 F2\n1.0\n2.400460 -11.219591 0.000000\n2.400460 11.219591 0.000000\n0.000000 0.000000 14.907234\nSr Cd Sb F\n10 4 10 2\ndirect\n0.900071 0.099929 0.250000 Sr\n0.099929 0.900071 0.750000 Sr\n0.097769 0.902231 0.250000 Sr\n0.902231 0.097769 0.750000 Sr\n0.728753 0.271247 0.619814 Sr\n0.271247 0.728753 0.119814 Sr\n0.271247 0.728753 0.380186 Sr\n0.728753 0.271247 0.880186 Sr\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.631559 0.368441 0.086264 Cd\n0.368441 0.631559 0.586264 Cd\n0.368441 0.631559 0.913736 Cd\n0.631559 0.368441 0.413736 Cd\n0.505035 0.494965 0.154213 Sb\n0.494965 0.505035 0.654213 Sb\n0.494965 0.505035 0.845787 Sb\n0.505035 0.494965 0.345787 Sb\n0.706716 0.293284 0.250000 Sb\n0.293284 0.706716 0.750000 Sb\n0.850934 0.149066 0.020197 Sb\n0.149066 0.850934 0.520197 Sb\n0.149066 0.850934 0.979803 Sb\n0.850934 0.149066 0.479803 Sb\n0.344237 0.655763 0.250000 F\n0.655763 0.344237 0.750000 F\n",
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"elements": [
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"formula_full": "Sr10 Cd4 Sb10 F2",
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"spacegroup": 63
},
{
"id": "mp-756355",
"created_at": "2022-09-04T14:39:44.913580Z",
"structure_string": "Li3 V4 Cu1 O12\n1.0\n4.561573 5.130541 0.000000\n-4.561573 5.130541 0.000000\n0.000000 2.152197 5.457356\nLi V Cu O\n3 4 1 12\ndirect\n0.904932 0.095068 0.000000 Li\n0.756684 0.243316 0.500000 Li\n0.243335 0.756665 0.000000 Li\n0.799482 0.610322 0.019815 V\n0.610926 0.799367 0.518790 V\n0.389678 0.200518 0.980185 V\n0.200633 0.389074 0.481210 V\n0.092333 0.907667 0.500000 Cu\n0.984212 0.783683 0.900729 O\n0.901228 0.373532 0.076354 O\n0.786522 0.981536 0.409277 O\n0.640128 0.642162 0.810359 O\n0.626468 0.098772 0.923646 O\n0.639857 0.639193 0.310688 O\n0.357838 0.359872 0.189641 O\n0.371398 0.901238 0.577915 O\n0.360807 0.360143 0.689312 O\n0.216317 0.015788 0.099271 O\n0.098762 0.628602 0.422085 O\n0.018464 0.213478 0.590723 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cu-Li-O-V",
"density": 3.1211588876059655,
"density_atomic": 0.07829606268157628,
"volume": 255.44068647919593,
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"formula_full": "Li3 V4 Cu1 O12",
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{
"id": "mp-768334",
"created_at": "2022-09-04T14:39:44.919759Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.732197 0.000000 0.000000\n0.000000 17.291687 0.217670\n0.000000 0.065389 5.119589\nLi Mn O F\n4 8 4 20\ndirect\n0.010350 0.381795 0.251247 Li\n0.989233 0.610823 0.746404 Li\n0.489650 0.881795 0.251247 Li\n0.510767 0.110823 0.746404 Li\n0.010034 0.281616 0.764365 Mn\n0.017978 0.055211 0.249411 Mn\n0.044481 0.709964 0.225012 Mn\n0.999480 0.945780 0.757439 Mn\n0.455519 0.209964 0.225012 Mn\n0.482022 0.555211 0.249411 Mn\n0.489966 0.781616 0.764365 Mn\n0.500520 0.445780 0.757439 Mn\n0.262344 0.784980 0.067778 O\n0.243893 0.628237 0.084322 O\n0.256107 0.128237 0.084322 O\n0.237656 0.284980 0.067778 O\n0.237016 0.959434 0.084235 F\n0.232340 0.044527 0.569111 F\n0.262952 0.209436 0.562391 F\n0.226552 0.371255 0.582831 F\n0.273448 0.871255 0.582831 F\n0.237048 0.709436 0.562391 F\n0.262984 0.459434 0.084235 F\n0.267660 0.544527 0.569111 F\n0.710755 0.472768 0.409358 F\n0.711283 0.542743 0.930529 F\n0.771394 0.291036 0.452406 F\n0.786198 0.706838 0.935771 F\n0.713398 0.135783 0.405502 F\n0.714152 0.867775 0.921886 F\n0.785848 0.367775 0.921886 F\n0.786602 0.635783 0.405502 F\n0.728606 0.791036 0.452406 F\n0.713802 0.206838 0.935771 F\n0.788717 0.042743 0.930529 F\n0.789245 0.972768 0.409358 F\n",
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{
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{
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"structure_string": "Ge12 Ru8\n1.0\n5.786885 0.000000 0.000000\n0.000000 5.786885 0.000000\n0.000000 0.000000 9.354565\nGe Ru\n12 8\ndirect\n0.174587 0.174587 0.750000 Ge\n0.825413 0.825413 0.750000 Ge\n0.174587 0.825413 0.250000 Ge\n0.825413 0.174587 0.250000 Ge\n0.347502 0.219019 0.415139 Ge\n0.652498 0.780981 0.415139 Ge\n0.347502 0.780981 0.915139 Ge\n0.652498 0.219019 0.915139 Ge\n0.219019 0.652498 0.584861 Ge\n0.780981 0.347502 0.584861 Ge\n0.780981 0.652498 0.084861 Ge\n0.219019 0.347502 0.084861 Ge\n0.500000 0.500000 0.250000 Ru\n0.500000 0.500000 0.750000 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.123608 Ru\n0.500000 0.000000 0.623608 Ru\n0.000000 0.500000 0.876392 Ru\n0.000000 0.500000 0.376392 Ru\n",
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{
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{
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{
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{
"id": "mp-1213924",
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"structure_string": "Cd4 Hg4 H2 S4 O20\n1.0\n6.346394 0.000000 0.000000\n0.000000 7.873942 0.000000\n0.000000 5.466822 10.352026\nCd Hg H S O\n4 4 2 4 20\ndirect\n0.499219 0.745971 0.079839 Cd\n0.500781 0.254029 0.920161 Cd\n0.499219 0.254029 0.420161 Cd\n0.500781 0.745971 0.579839 Cd\n0.282123 0.000000 0.250000 Hg\n0.717877 0.000000 0.750000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.274625 0.500000 0.250000 H\n0.725375 0.500000 0.750000 H\n0.780183 0.668247 0.354564 S\n0.219817 0.331753 0.645436 S\n0.780183 0.331753 0.145436 S\n0.219817 0.668247 0.854564 S\n0.764494 0.735869 0.455427 O\n0.235506 0.264131 0.544573 O\n0.764494 0.264131 0.044573 O\n0.235506 0.735869 0.955427 O\n0.749101 0.543642 0.082446 O\n0.250899 0.456358 0.917554 O\n0.749101 0.456358 0.417554 O\n0.250899 0.543642 0.582446 O\n0.986860 0.722975 0.290508 O\n0.013140 0.277025 0.709492 O\n0.986860 0.277025 0.209492 O\n0.013140 0.722975 0.790508 O\n0.603905 0.764662 0.258612 O\n0.396095 0.235338 0.741388 O\n0.603905 0.235338 0.241388 O\n0.396095 0.764662 0.758612 O\n0.297846 0.994805 0.430777 O\n0.702154 0.005195 0.569223 O\n0.297846 0.005195 0.069223 O\n0.702154 0.994805 0.930777 O\n",
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}