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{
"id": "mp-1020144",
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"structure_string": "Na16 Be32 B32 O88\n1.0\n8.906096 0.000000 0.000000\n-4.436716 12.077569 0.000000\n-0.005278 -0.012040 15.365355\nNa Be B O\n16 32 32 88\ndirect\n0.758079 0.782304 0.103174 Na\n0.607509 0.270534 0.209551 Na\n0.319464 0.395023 0.711563 Na\n0.756366 0.311176 0.970738 Na\n0.775506 0.847594 0.567521 Na\n0.172096 0.900453 0.604760 Na\n0.637531 0.808430 0.346674 Na\n0.283534 0.858874 0.840473 Na\n0.805256 0.374882 0.510814 Na\n0.126493 0.304707 0.005663 Na\n0.255099 0.324821 0.245732 Na\n0.668664 0.343907 0.744008 Na\n0.168441 0.372948 0.467635 Na\n0.653332 0.846095 0.819023 Na\n0.156391 0.827655 0.069766 Na\n0.268973 0.820480 0.311496 Na\n0.496918 0.663534 0.695574 Be\n0.254097 0.159289 0.609892 Be\n0.975486 0.133854 0.867888 Be\n0.987482 0.141585 0.359390 Be\n0.491968 0.152169 0.869035 Be\n0.004495 0.660122 0.704094 Be\n0.962856 0.546273 0.368226 Be\n0.754634 0.155883 0.619943 Be\n0.751733 0.634007 0.444234 Be\n0.449704 0.531158 0.369805 Be\n0.976950 0.623410 0.196943 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"elements": [
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"density": 2.421470747535384,
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"volume": 1652.7588755960687,
"volume_molar": 5.924492018558842,
"formula_full": "Na16 Be32 B32 O88",
"formula_reduced": "Na2Be4B4O11",
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"updated_at": "2021-11-28T01:36:38.615000Z",
"spacegroup": 1
},
{
"id": "mp-1202729",
"created_at": "2022-09-04T14:44:15.560141Z",
"structure_string": "Ca8 H64 N16 O80\n1.0\n9.253401 0.000000 0.000000\n0.000000 12.762813 0.000000\n0.000000 8.611644 14.412934\nCa H N O\n8 64 16 80\ndirect\n0.910646 0.550073 0.865729 Ca\n0.589354 0.550073 0.365729 Ca\n0.089354 0.449927 0.134271 Ca\n0.410646 0.449927 0.634271 Ca\n0.911456 0.039993 0.866627 Ca\n0.588544 0.039993 0.366627 Ca\n0.088544 0.960007 0.133373 Ca\n0.411456 0.960007 0.633373 Ca\n0.995678 0.805195 0.819869 H\n0.504322 0.805195 0.319869 H\n0.004322 0.194805 0.180131 H\n0.495678 0.194805 0.680131 H\n0.885121 0.819892 0.742649 H\n0.614879 0.819892 0.242649 H\n0.114879 0.180108 0.257351 H\n0.385121 0.180108 0.757351 H\n0.705756 0.724751 0.891595 H\n0.794244 0.724751 0.391595 H\n0.294244 0.275249 0.108405 H\n0.205756 0.275249 0.608405 H\n0.626129 0.599106 0.929558 H\n0.873871 0.599106 0.429558 H\n0.373871 0.400894 0.070442 H\n0.126129 0.400894 0.570442 H\n0.640896 0.416984 0.853831 H\n0.859104 0.416984 0.353831 H\n0.359104 0.583016 0.146169 H\n0.140896 0.583016 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"elements": [
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],
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"density": 1.842997989005549,
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"formula_full": "Ca8 H64 N16 O80",
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"formula_anonymous": "AB2C8D10",
"energy": -993.25065108,
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"updated_at": "2021-11-28T01:36:38.585000Z",
"spacegroup": 14
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{
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"created_at": "2022-09-04T14:44:29.866973Z",
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Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 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Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
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"nelements": 3,
"elements": [
"Y",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
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"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
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"energy": -959.45325004,
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"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
},
{
"id": "mp-757867",
"created_at": "2022-09-04T14:41:23.093512Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.950497 -8.574512 0.000000\n4.950497 8.574512 0.000000\n0.000000 0.000000 22.580129\nLi Ni P O\n24 24 24 96\ndirect\n0.041064 0.941936 0.413259 Li\n0.074201 0.581864 0.913332 Li\n0.063826 0.518382 0.254563 Li\n0.005039 0.466580 0.587816 Li\n0.461541 0.994961 0.921150 Li\n0.454556 0.936174 0.587897 Li\n0.058064 0.099128 0.079926 Li\n0.507663 0.925799 0.246665 Li\n0.099128 0.041064 0.246593 Li\n0.418136 0.492337 0.579998 Li\n0.481618 0.545444 0.921230 Li\n0.533420 0.538459 0.254483 Li\n0.466580 0.461541 0.754483 Li\n0.518382 0.454556 0.421230 Li\n0.581864 0.507663 0.079998 Li\n0.900872 0.958936 0.746593 Li\n0.492337 0.074201 0.746665 Li\n0.941936 0.900872 0.579926 Li\n0.545444 0.063826 0.087897 Li\n0.538459 0.005039 0.421150 Li\n0.994961 0.533420 0.087816 Li\n0.936174 0.481618 0.754563 Li\n0.925799 0.418136 0.413332 Li\n0.958936 0.058064 0.913259 Li\n0.145493 0.830750 0.678991 Ni\n0.192036 0.896456 0.013496 Ni\n0.180374 0.778155 0.378444 Ni\n0.103544 0.295581 0.680163 Ni\n0.345940 0.699881 0.816585 Ni\n0.300119 0.646059 0.483252 Ni\n0.353941 0.654060 0.149918 Ni\n0.169250 0.314743 0.345658 Ni\n0.221845 0.402219 0.045111 Ni\n0.597781 0.819626 0.711777 Ni\n0.295581 0.192036 0.846829 Ni\n0.314743 0.145493 0.512324 Ni\n0.685257 0.854507 0.012324 Ni\n0.704419 0.807964 0.346829 Ni\n0.402219 0.180374 0.211777 Ni\n0.778155 0.597781 0.545111 Ni\n0.830750 0.685257 0.845658 Ni\n0.646059 0.345940 0.649918 Ni\n0.699881 0.353941 0.983252 Ni\n0.654060 0.300119 0.316585 Ni\n0.896456 0.704419 0.180163 Ni\n0.819626 0.221845 0.878444 Ni\n0.807964 0.103544 0.513496 Ni\n0.854507 0.169250 0.178991 Ni\n0.171716 0.855117 0.813209 P\n0.125817 0.779930 0.512216 P\n0.232879 0.875791 0.146695 P\n0.124209 0.357088 0.813362 P\n0.322216 0.686755 0.007245 P\n0.144883 0.316598 0.479876 P\n0.313245 0.635461 0.673912 P\n0.364539 0.677784 0.340578 P\n0.220070 0.345887 0.178883 P\n0.654113 0.874183 0.845549 P\n0.357088 0.232879 0.980029 P\n0.316598 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0.070848 O\n0.066942 0.189450 0.166531 O\n0.169406 0.446176 0.524774 O\n0.187104 0.477699 0.196511 O\n0.365446 0.745212 0.404182 O\n0.282562 0.482419 0.644329 O\n0.379766 0.634554 0.737515 O\n0.330239 0.549938 0.977599 O\n0.450062 0.780300 0.644266 O\n0.481015 0.837780 0.006304 O\n0.356765 0.518985 0.339638 O\n0.156450 0.135435 0.670907 O\n0.213443 0.205265 0.017348 O\n0.272139 0.345598 0.800673 O\n0.323246 0.404432 0.121973 O\n0.517581 0.800144 0.310996 O\n0.189450 0.122508 0.333197 O\n0.296044 0.308878 0.467693 O\n0.312277 0.319189 0.228620 O\n0.522301 0.709404 0.863177 O\n0.595568 0.918814 0.788640 O\n0.553824 0.723229 0.191440 O\n0.359178 0.310422 0.920139 O\n0.680811 0.993088 0.895286 O\n0.492248 0.655549 0.514282 O\n0.356547 0.262598 0.586857 O\n0.654402 0.926541 0.467340 O\n0.691122 0.987166 0.134360 O\n0.308878 0.012834 0.634360 O\n0.345598 0.073459 0.967340 O\n0.643453 0.737402 0.086857 O\n0.507752 0.344451 0.014282 O\n0.319189 0.006912 0.395286 O\n0.640822 0.689578 0.420139 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O\n0.689578 0.048756 0.586806 O\n0.737402 0.093950 0.253524 O\n0.918814 0.323246 0.955307 O\n0.926541 0.272139 0.634006 O\n0.794735 0.008178 0.684015 O\n0.877492 0.066942 0.999864 O\n0.993088 0.312277 0.061953 O\n0.864565 0.021015 0.337574 O\n0.987166 0.296044 0.301026 O\n",
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"elements": [
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"P",
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"chemical_system": "Li-Ni-O-P",
"density": 3.3389262994104048,
"density_atomic": 0.08763844299985236,
"volume": 1916.966963918825,
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"formula_full": "Li24 Ni24 P24 O96",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -1166.04376583,
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"updated_at": "2021-11-28T01:35:29.817000Z",
"spacegroup": 170
},
{
"id": "mp-759776",
"created_at": "2022-09-04T14:41:35.530409Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.953096 -8.579014 0.000000\n4.953096 8.579014 0.000000\n0.000000 0.000000 23.692665\nLi Cu P O\n24 24 24 96\ndirect\n0.023613 0.982529 0.695537 Li\n0.032684 0.581766 0.035972 Li\n0.039847 0.461404 0.192339 Li\n0.040812 0.482882 0.850378 Li\n0.421557 0.960153 0.859006 Li\n0.442070 0.959188 0.517045 Li\n0.017471 0.041083 0.028871 Li\n0.041083 0.023613 0.862204 Li\n0.549082 0.967316 0.702639 Li\n0.418234 0.450918 0.369306 Li\n0.517118 0.557930 0.183712 Li\n0.538596 0.578443 0.525673 Li\n0.461404 0.421557 0.025673 Li\n0.482882 0.442070 0.683712 Li\n0.581766 0.549082 0.869306 Li\n0.450918 0.032684 0.202639 Li\n0.958917 0.976387 0.362204 Li\n0.982529 0.958917 0.528871 Li\n0.557930 0.040812 0.017045 Li\n0.578443 0.039847 0.359006 Li\n0.959188 0.517118 0.350378 Li\n0.960153 0.538596 0.692339 Li\n0.967316 0.418234 0.535972 Li\n0.976387 0.017471 0.195537 Li\n0.114212 0.819276 0.269130 Cu\n0.096240 0.773100 0.922511 Cu\n0.123245 0.760101 0.593883 Cu\n0.315488 0.657297 0.755880 Cu\n0.342703 0.658191 0.089213 Cu\n0.341809 0.684512 0.422546 Cu\n0.180724 0.294936 0.602464 Cu\n0.239899 0.363145 0.927216 Cu\n0.226900 0.323140 0.255844 Cu\n0.636855 0.876755 0.260549 Cu\n0.676860 0.903760 0.589177 Cu\n0.294936 0.114212 0.435797 Cu\n0.705064 0.885788 0.935797 Cu\n0.323140 0.096240 0.089177 Cu\n0.363145 0.123245 0.760549 Cu\n0.773100 0.676860 0.755844 Cu\n0.760101 0.636855 0.427216 Cu\n0.819276 0.705064 0.102464 Cu\n0.658191 0.315488 0.922546 Cu\n0.657297 0.341809 0.589213 Cu\n0.684512 0.342703 0.255880 Cu\n0.876755 0.239899 0.093883 Cu\n0.903760 0.226900 0.422511 Cu\n0.885788 0.180724 0.769130 Cu\n0.095526 0.790357 0.790594 P\n0.080121 0.759972 0.465231 P\n0.135181 0.773952 0.138123 P\n0.291224 0.650356 0.296333 P\n0.359132 0.708776 0.963000 P\n0.349644 0.640868 0.629667 P\n0.226048 0.361229 0.471456 P\n0.209643 0.305170 0.123928 P\n0.240028 0.320150 0.798564 P\n0.638771 0.864819 0.804790 P\n0.679850 0.919879 0.131898 P\n0.694830 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"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
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"updated_at": "2021-11-28T01:35:47.578000Z",
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},
{
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C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
"nsites": 168,
"nelements": 3,
"elements": [
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"H",
"C"
],
"chemical_system": "C-Ga-H",
"density": 1.1465002379921703,
"density_atomic": 0.10452171674514728,
"volume": 1607.3214756855768,
"volume_molar": 5.761616769731822,
"formula_full": "Ga6 H114 C48",
"formula_reduced": "GaH19C8",
"formula_anonymous": "AB8C19",
"energy": -868.6775018,
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"energy_uncorrected": -868.6775018,
"band_gap": 3.4711,
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"total_magnetization": 0.0001372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.940000Z",
"spacegroup": 167
},
{
"id": "mp-679997",
"created_at": "2022-09-04T14:46:53.229775Z",
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0.195768 B\n0.173437 0.826058 0.250694 B\n0.854797 0.657545 0.322563 B\n0.856593 0.056107 0.217071 B\n0.266546 0.288818 0.420508 B\n0.145203 0.842455 0.822563 B\n0.192051 0.000000 0.500000 B\n0.826563 0.326058 0.249306 B\n0.856593 0.943893 0.782929 B\n0.484052 0.238689 0.228964 B\n0.085843 0.128887 0.971988 B\n0.558021 0.716620 0.667257 B\n0.561873 0.397022 0.538347 B\n0.143407 0.443893 0.717071 B\n0.085843 0.871113 0.028012 B\n0.209532 0.617636 0.382842 B\n0.914157 0.371113 0.471988 B\n0.561873 0.602978 0.461653 B\n0.927977 0.902611 0.545764 B\n0.927977 0.097389 0.454236 B\n0.606271 0.801970 0.580033 B\n0.393729 0.301970 0.919967 B\n0.914157 0.628887 0.528012 B\n0.145203 0.157545 0.177437 B\n0.438127 0.897022 0.961653 B\n0.864586 0.933065 0.266128 B\n0.265714 0.960596 0.602936 B\n0.072023 0.402611 0.954236 B\n0.578578 0.974116 0.695768 B\n0.441979 0.216620 0.832743 B\n0.169250 0.000000 0.000000 B\n0.734286 0.539404 0.102936 B\n0.173437 0.173942 0.749306 B\n0.484052 0.761311 0.771036 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O\n0.322136 0.149632 0.996971 O\n0.712143 0.726633 0.788317 O\n0.971896 0.422407 0.898653 O\n0.740341 0.335192 0.306147 O\n0.392711 0.951228 0.656027 O\n0.346066 0.032626 0.046970 O\n0.025024 0.067347 0.504663 O\n0.392711 0.048772 0.343973 O\n",
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"elements": [
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"formula_full": "Cs4 Ag8 B60 O96",
"formula_reduced": "CsAg2(B5O8)3",
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"updated_at": "2021-11-28T01:37:37.814000Z",
"spacegroup": 18
}
]
}