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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:47.030999Z",
"structure_string": "Na4 Cd4 O6\n1.0\n5.943396 0.000000 0.000000\n0.000000 6.259014 0.000000\n0.000000 2.896697 5.931587\nNa Cd O\n4 4 6\ndirect\n0.313592 0.131185 0.130385 Na\n0.186408 0.631185 0.130385 Na\n0.813592 0.368815 0.869615 Na\n0.686408 0.868815 0.869615 Na\n0.648549 0.422692 0.336656 Cd\n0.148549 0.077308 0.663344 Cd\n0.851451 0.922692 0.336656 Cd\n0.351451 0.577308 0.663344 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.983682 0.275373 0.326114 O\n0.483682 0.224627 0.673886 O\n0.516318 0.775373 0.326114 O\n0.016318 0.724627 0.673886 O\n",
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{
"id": "mp-1213727",
"created_at": "2022-09-04T14:42:47.032177Z",
"structure_string": "Cs8 P12 Se24\n1.0\n10.848430 0.000000 0.000000\n0.000000 11.171133 0.000000\n0.000000 9.180337 12.628405\nCs P Se\n8 12 24\ndirect\n0.998967 0.755928 0.254028 Cs\n0.001033 0.244072 0.745972 Cs\n0.498967 0.244072 0.245972 Cs\n0.501033 0.755928 0.754028 Cs\n0.999596 0.345235 0.178416 Cs\n0.000404 0.654765 0.821584 Cs\n0.499596 0.654765 0.321584 Cs\n0.500404 0.345235 0.678416 Cs\n0.950846 0.995810 0.438118 P\n0.049154 0.004190 0.561882 P\n0.450846 0.004190 0.061882 P\n0.549154 0.995810 0.938118 P\n0.683197 0.852622 0.443077 P\n0.316803 0.147378 0.556923 P\n0.183197 0.147378 0.056923 P\n0.816803 0.852622 0.943077 P\n0.700852 0.639663 0.055639 P\n0.299148 0.360337 0.944361 P\n0.200852 0.360337 0.444361 P\n0.799148 0.639663 0.555639 P\n0.492685 0.798650 0.489401 Se\n0.507315 0.201350 0.510599 Se\n0.992685 0.201350 0.010599 Se\n0.007315 0.798650 0.989401 Se\n0.788034 0.501972 0.500713 Se\n0.211966 0.498028 0.499287 Se\n0.288034 0.498028 0.999287 Se\n0.711966 0.501972 0.000713 Se\n0.502870 0.747038 0.014149 Se\n0.497130 0.252962 0.985851 Se\n0.002870 0.252962 0.485851 Se\n0.997130 0.747038 0.514149 Se\n0.734761 0.958791 0.280259 Se\n0.265239 0.041209 0.719741 Se\n0.234761 0.041209 0.219741 Se\n0.765239 0.958791 0.780259 Se\n0.742856 0.984557 0.004586 Se\n0.257144 0.015443 0.995414 Se\n0.242856 0.015443 0.495414 Se\n0.757144 0.984557 0.504586 Se\n0.745030 0.533195 0.220404 Se\n0.254970 0.466805 0.779596 Se\n0.245030 0.466805 0.279596 Se\n0.754970 0.533195 0.720404 Se\n",
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{
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"structure_string": "Yb4 Mn2 S8\n1.0\n0.000000 5.446609 5.446609\n5.446609 0.000000 5.446609\n5.446609 5.446609 0.000000\nYb Mn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.125000 0.125000 0.125000 Yb\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.868024 0.395929 0.868024 S\n0.381976 0.381976 0.854071 S\n0.381976 0.381976 0.381976 S\n0.854071 0.381976 0.381976 S\n0.868024 0.868024 0.868024 S\n0.395929 0.868024 0.868024 S\n0.381976 0.854071 0.381976 S\n0.868024 0.868024 0.395929 S\n",
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{
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"structure_string": "Mn2 Os1 C6 N6\n1.0\n3.042503 -5.269770 0.000000\n3.042503 5.269770 0.000000\n0.000000 0.000000 6.753694\nMn Os C N\n2 1 6 6\ndirect\n0.333333 0.666667 0.500000 Mn\n0.666667 0.333333 0.500000 Mn\n0.000000 0.000000 0.000000 Os\n0.742948 0.742948 0.187056 C\n0.257052 0.257052 0.812944 C\n0.257052 0.000000 0.187056 C\n0.000000 0.257052 0.187056 C\n0.000000 0.742948 0.812944 C\n0.742948 0.000000 0.812944 C\n0.609803 0.000000 0.684296 N\n0.000000 0.609803 0.684296 N\n0.390197 0.000000 0.315704 N\n0.000000 0.390197 0.315704 N\n0.390197 0.390197 0.684296 N\n0.609803 0.609803 0.315704 N\n",
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{
"id": "mp-1226548",
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"structure_string": "Cs8 Si8 Sb8 O40\n1.0\n5.155632 -5.157021 0.000000\n5.155632 5.157021 0.000000\n0.000000 0.000000 19.949279\nCs Si Sb O\n8 8 8 40\ndirect\n0.999722 0.498932 0.613463 Cs\n0.498932 0.999722 0.113463 Cs\n0.999722 0.498932 0.886537 Cs\n0.498932 0.999722 0.386537 Cs\n0.500068 0.500068 0.000000 Cs\n0.500068 0.500068 0.500000 Cs\n0.975241 0.027300 0.250000 Cs\n0.027300 0.975241 0.750000 Cs\n0.724655 0.500356 0.169349 Si\n0.274835 0.500251 0.169397 Si\n0.500356 0.724655 0.669349 Si\n0.500251 0.274835 0.669397 Si\n0.724655 0.500356 0.330651 Si\n0.274835 0.500251 0.330603 Si\n0.500251 0.274835 0.830603 Si\n0.500356 0.724655 0.830651 Si\n0.000106 0.248402 0.065789 Sb\n0.000081 0.751899 0.066036 Sb\n0.751899 0.000081 0.566036 Sb\n0.248402 0.000106 0.565789 Sb\n0.000081 0.751899 0.433964 Sb\n0.000106 0.248402 0.434211 Sb\n0.751899 0.000081 0.933964 Sb\n0.248402 0.000106 0.934211 Sb\n0.804145 0.311527 0.135966 O\n0.196099 0.688452 0.135592 O\n0.688757 0.803849 0.635799 O\n0.311494 0.195459 0.635910 O\n0.803849 0.688757 0.364201 O\n0.195459 0.311494 0.364090 O\n0.688452 0.196099 0.864408 O\n0.311527 0.804145 0.864034 O\n0.196099 0.688452 0.364408 O\n0.804145 0.311527 0.364034 O\n0.311494 0.195459 0.864090 O\n0.688757 0.803849 0.864201 O\n0.195459 0.311494 0.135910 O\n0.803849 0.688757 0.135799 O\n0.311527 0.804145 0.635966 O\n0.688452 0.196099 0.635592 O\n0.999768 0.500139 0.031169 O\n0.500139 0.999768 0.531169 O\n0.999768 0.500139 0.468831 O\n0.500139 0.999768 0.968831 O\n0.766638 0.498842 0.250000 O\n0.233218 0.499231 0.250000 O\n0.498842 0.766638 0.750000 O\n0.499231 0.233218 0.750000 O\n0.499856 0.499993 0.159573 O\n0.499993 0.499856 0.659573 O\n0.499856 0.499993 0.340427 O\n0.499993 0.499856 0.840427 O\n0.800700 0.199404 0.999980 O\n0.199404 0.800700 0.000020 O\n0.800879 0.800879 0.500000 O\n0.199612 0.199612 0.500000 O\n0.199404 0.800700 0.499980 O\n0.800700 0.199404 0.500020 O\n0.199612 0.199612 0.000000 O\n0.800879 0.800879 0.000000 O\n0.000129 0.000248 0.106249 O\n0.000248 0.000129 0.606249 O\n0.000129 0.000248 0.393751 O\n0.000248 0.000129 0.893751 O\n",
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{
"id": "mp-1211212",
"created_at": "2022-09-04T14:42:47.014464Z",
"structure_string": "Na8 Ti8 Si8 H8 O36\n1.0\n8.925859 0.134818 -0.744560\n-2.524852 8.441015 -0.985208\n0.859446 -0.145836 12.294582\nNa Ti Si H O\n8 8 8 8 36\ndirect\n0.732230 0.519011 0.999398 Na\n0.740822 0.878705 0.589023 Na\n0.797173 0.372450 0.284511 Na\n0.239790 0.007840 0.003133 Na\n0.171489 0.520081 0.309755 Na\n0.243629 0.376839 0.595542 Na\n0.674115 0.014969 0.310368 Na\n0.296522 0.874687 0.289683 Na\n0.977724 0.625851 0.537279 Ti\n0.494918 0.770228 0.059923 Ti\n0.998044 0.270412 0.059790 Ti\n0.073417 0.144971 0.302986 Ti\n0.569981 0.640171 0.301704 Ti\n0.488083 0.115221 0.538300 Ti\n0.405987 0.245444 0.295307 Ti\n0.902570 0.747792 0.292854 Ti\n0.887691 0.890641 0.065609 Si\n0.594268 0.163941 0.075564 Si\n0.383240 0.722737 0.520986 Si\n0.889906 0.229149 0.520610 Si\n0.389477 0.389119 0.065564 Si\n0.587179 0.495806 0.531286 Si\n0.093080 0.664734 0.073706 Si\n0.092958 0.000718 0.530002 Si\n0.238425 0.940451 0.772611 H\n0.517782 0.136555 0.742682 H\n0.755917 0.416266 0.777268 H\n0.611894 0.840544 0.831307 H\n0.016227 0.654431 0.746143 H\n0.980005 0.210114 0.842345 H\n0.290434 0.488754 0.825956 H\n0.536061 0.806001 0.798499 H\n0.469625 0.605382 0.576150 O\n0.495982 0.269270 0.018229 O\n0.516796 0.779706 0.205899 O\n0.399256 0.690469 0.386619 O\n0.007873 0.141123 0.575802 O\n0.212744 0.295369 0.026312 O\n0.202029 0.665916 0.546040 O\n0.014050 0.480249 0.024788 O\n0.964260 0.415266 0.566650 O\n0.413516 0.427183 0.203172 O\n0.246110 0.099136 0.215552 O\n0.067958 0.961127 0.392744 O\n0.512674 0.981055 0.025385 O\n0.000601 0.847743 0.583609 O\n0.911164 0.929699 0.203139 O\n0.461597 0.108349 0.392094 O\n0.025525 0.284483 0.206516 O\n0.273559 0.074891 0.570129 O\n0.480348 0.902769 0.568642 O\n0.271344 0.742306 0.047393 O\n0.964836 0.048779 0.012321 O\n0.710115 0.798529 0.026989 O\n0.989721 0.766421 0.017514 O\n0.517883 0.335440 0.584864 O\n0.761546 0.595808 0.572166 O\n0.232255 0.289452 0.384507 O\n0.952216 0.610667 0.390352 O\n0.463318 0.548543 0.012246 O\n0.074840 0.694722 0.207946 O\n0.572902 0.190144 0.209463 O\n0.566891 0.458085 0.393439 O\n0.714198 0.145600 0.549122 O\n0.744296 0.599846 0.212909 O\n0.774885 0.240565 0.055944 O\n0.900555 0.195711 0.385867 O\n0.728490 0.789562 0.380794 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Na",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si-Ti",
"density": 2.4450123448591086,
"density_atomic": 0.07278719698999556,
"volume": 934.2302329535571,
"volume_molar": 8.273626419255752,
"formula_full": "Na8 Ti8 Si8 H8 O36",
"formula_reduced": "Na2Ti2Si2H2O9",
"formula_anonymous": "A2B2C2D2E9",
"energy": -496.40910965,
"energy_per_atom": -7.3001339654411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.67710965,
"band_gap": 2.4419000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0009721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.189000Z",
"spacegroup": 1
},
{
"id": "mp-1177931",
"created_at": "2022-09-04T14:42:47.024347Z",
"structure_string": "Li4 Mn4 P4 H24 O30\n1.0\n4.838281 0.000000 0.000000\n-2.417971 11.286119 0.000000\n-0.015723 -0.640984 12.107607\nLi Mn P H O\n4 4 4 24 30\ndirect\n0.222137 0.211131 0.921720 Li\n0.986704 0.210962 0.422042 Li\n0.013296 0.789038 0.577958 Li\n0.777863 0.788869 0.078280 Li\n0.420724 0.498092 0.875446 Mn\n0.922415 0.501586 0.623757 Mn\n0.077585 0.498414 0.376243 Mn\n0.579276 0.501908 0.124554 Mn\n0.809903 0.329780 0.785508 P\n0.520270 0.330592 0.286189 P\n0.479730 0.669408 0.713811 P\n0.190097 0.670220 0.214492 P\n0.469140 0.036328 0.856118 H\n0.833976 0.069129 0.767576 H\n0.568031 0.036066 0.352996 H\n0.020272 0.172100 0.626184 H\n0.240525 0.074524 0.268237 H\n0.148097 0.167278 0.124266 H\n0.329337 0.227589 0.596575 H\n0.898209 0.226597 0.097967 H\n0.905064 0.536125 0.929906 H\n0.368694 0.463651 0.570196 H\n0.631306 0.536349 0.429804 H\n0.094936 0.463875 0.070094 H\n0.101791 0.773403 0.902033 H\n0.670663 0.772411 0.403425 H\n0.851903 0.832722 0.875734 H\n0.759475 0.925476 0.731763 H\n0.979728 0.827900 0.373816 H\n0.431969 0.963934 0.647004 H\n0.225051 0.985006 0.933757 H\n0.166024 0.930871 0.232424 H\n0.237743 0.016297 0.568500 H\n0.530860 0.963672 0.143882 H\n0.762257 0.983703 0.431500 H\n0.774949 0.014994 0.066243 H\n0.335486 0.060746 0.909546 O\n0.725271 0.059785 0.407203 O\n0.160151 0.170678 0.567946 O\n0.925321 0.221936 0.810137 O\n0.007089 0.169901 0.067076 O\n0.730481 0.335437 0.660568 O\n0.295922 0.223132 0.311641 O\n0.549236 0.342353 0.858150 O\n0.604419 0.335730 0.161168 O\n0.793677 0.342704 0.358547 O\n0.043534 0.449079 0.805890 O\n0.184807 0.437981 0.532381 O\n0.406696 0.449943 0.306135 O\n0.746964 0.561711 0.967218 O\n0.253036 0.438289 0.032782 O\n0.593304 0.550057 0.693865 O\n0.815193 0.562019 0.467619 O\n0.956466 0.550921 0.194110 O\n0.206323 0.657296 0.641453 O\n0.395581 0.664270 0.838832 O\n0.450764 0.657647 0.141850 O\n0.704078 0.776868 0.688359 O\n0.269519 0.664563 0.339432 O\n0.992911 0.830099 0.932924 O\n0.074679 0.778064 0.189863 O\n0.839849 0.829322 0.432054 O\n0.274729 0.940215 0.592797 O\n0.684261 0.997599 0.751930 O\n0.664514 0.939254 0.090454 O\n0.315739 0.002401 0.248070 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.1991395057606593,
"density_atomic": 0.09982743370569547,
"volume": 661.1409063622407,
"volume_molar": 6.032550909556656,
"formula_full": "Li4 Mn4 P4 H24 O30",
"formula_reduced": "Li2Mn2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -414.03753884,
"energy_per_atom": -6.273296043030303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.75553884,
"band_gap": 2.0708,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.492000Z",
"spacegroup": 15
},
{
"id": "mp-753655",
"created_at": "2022-09-04T14:42:47.059869Z",
"structure_string": "Li1 Ti2 Mn3 O10\n1.0\n5.021443 0.000000 0.000000\n0.708280 5.035752 0.000000\n2.237002 1.765088 7.396527\nLi Ti Mn O\n1 2 3 10\ndirect\n0.676271 0.500564 0.455701 Li\n0.124062 0.985531 0.317038 Ti\n0.893329 0.992016 0.673560 Ti\n0.009628 0.502205 0.997032 Mn\n0.704578 0.017021 0.094229 Mn\n0.312148 0.994082 0.895783 Mn\n0.045170 0.785587 0.122270 O\n0.363729 0.211051 0.053141 O\n0.092315 0.217965 0.469077 O\n0.195947 0.757084 0.784090 O\n0.477987 0.817154 0.305636 O\n0.547898 0.182489 0.685246 O\n0.818614 0.250932 0.211269 O\n0.900846 0.768542 0.518998 O\n0.651095 0.793931 0.940832 O\n0.969096 0.220760 0.873470 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.795310964315868,
"density_atomic": 0.08554591277798129,
"volume": 187.03406720932492,
"volume_molar": 7.039659247811594,
"formula_full": "Li1 Ti2 Mn3 O10",
"formula_reduced": "LiTi2Mn3O10",
"formula_anonymous": "AB2C3D10",
"energy": -134.49729107,
"energy_per_atom": -8.406080691875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -122.62329107,
"band_gap": 1.2383,
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"is_magnetic": true,
"total_magnetization": 10.0023193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.949000Z",
"spacegroup": 1
}
]
}