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{
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{
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"structure_string": "K2 Na2 Ca2 Th2 Si16 O40\n1.0\n7.631823 0.000000 0.000000\n0.000000 7.631823 0.000000\n0.000000 0.000000 14.967468\nK Na Ca Th Si O\n2 2 2 2 16 40\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 Na\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.000000 0.250000 Th\n0.000000 0.000000 0.750000 Th\n0.256925 0.335276 0.391725 Si\n0.743075 0.664724 0.391725 Si\n0.662828 0.260812 0.392583 Si\n0.337172 0.739188 0.392583 Si\n0.739188 0.337172 0.892583 Si\n0.260812 0.662828 0.892583 Si\n0.335276 0.256925 0.891725 Si\n0.664724 0.743075 0.891725 Si\n0.739188 0.662828 0.607417 Si\n0.260812 0.337172 0.607417 Si\n0.335276 0.743075 0.608275 Si\n0.664724 0.256925 0.608275 Si\n0.256925 0.664724 0.108275 Si\n0.743075 0.335276 0.108275 Si\n0.662828 0.739188 0.107417 Si\n0.337172 0.260812 0.107417 Si\n0.102841 0.240688 0.338301 O\n0.897159 0.759312 0.338301 O\n0.746673 0.103304 0.335873 O\n0.253327 0.896696 0.335873 O\n0.896696 0.253327 0.835873 O\n0.103304 0.746673 0.835873 O\n0.240688 0.102841 0.838301 O\n0.759312 0.897159 0.838301 O\n0.896696 0.746673 0.664127 O\n0.103304 0.253327 0.664127 O\n0.240688 0.897159 0.661699 O\n0.759312 0.102841 0.661699 O\n0.102841 0.759312 0.161699 O\n0.897159 0.240688 0.161699 O\n0.746673 0.896696 0.164127 O\n0.253327 0.103304 0.164127 O\n0.230847 0.311191 0.500013 O\n0.769153 0.688809 0.500013 O\n0.688809 0.230847 0.499987 O\n0.311191 0.769153 0.499987 O\n0.769153 0.311191 0.999987 O\n0.230847 0.688809 0.999987 O\n0.311191 0.230847 0.000013 O\n0.688809 0.769153 0.000013 O\n0.451910 0.254455 0.365392 O\n0.548090 0.745545 0.365392 O\n0.741765 0.454263 0.366873 O\n0.258235 0.545737 0.366873 O\n0.545737 0.258235 0.866873 O\n0.454263 0.741765 0.866873 O\n0.254455 0.451910 0.865392 O\n0.745545 0.548090 0.865392 O\n0.545737 0.741765 0.633127 O\n0.454263 0.258235 0.633127 O\n0.254455 0.548090 0.634608 O\n0.745545 0.451910 0.634608 O\n0.451910 0.745545 0.134608 O\n0.548090 0.254455 0.134608 O\n0.741765 0.545737 0.133127 O\n0.258235 0.454263 0.133127 O\n",
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"formula_full": "K2 Na2 Ca2 Th2 Si16 O40",
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{
"id": "mp-757194",
"created_at": "2022-09-04T14:41:30.721378Z",
"structure_string": "Ni4 Te16 O48\n1.0\n0.666450 9.157530 0.074678\n0.711927 3.364284 8.561088\n11.130161 2.852195 -4.215665\nNi Te O\n4 16 48\ndirect\n0.498855 0.788972 0.296901 Ni\n0.748981 0.538929 0.796871 Ni\n0.998935 0.288823 0.296959 Ni\n0.249055 0.038759 0.796835 Ni\n0.493640 0.489061 0.992432 Te\n0.993586 0.989071 0.992464 Te\n0.243734 0.739096 0.492438 Te\n0.743675 0.239104 0.492477 Te\n0.631127 0.870745 0.735526 Te\n0.131077 0.370709 0.735545 Te\n0.381160 0.120728 0.235514 Te\n0.881134 0.620678 0.235546 Te\n0.247130 0.260792 0.998966 Te\n0.747143 0.760801 0.999020 Te\n0.997009 0.511055 0.498986 Te\n0.497014 0.011076 0.499014 Te\n0.878346 0.107522 0.736121 Te\n0.378344 0.607491 0.736119 Te\n0.628308 0.357571 0.236148 Te\n0.128329 0.857487 0.236126 Te\n0.676216 0.739409 0.376608 O\n0.176237 0.239383 0.376631 O\n0.426202 0.989434 0.876687 O\n0.926136 0.489486 0.876687 O\n0.693114 0.056756 0.496005 O\n0.193124 0.556755 0.495997 O\n0.443125 0.306681 0.995998 O\n0.943143 0.806664 0.995994 O\n0.886073 0.169134 0.587752 O\n0.386071 0.669146 0.587746 O\n0.635995 0.419235 0.087783 O\n0.135989 0.919247 0.087799 O\n0.475525 0.942444 0.651666 O\n0.975505 0.442458 0.651697 O\n0.225464 0.192499 0.151706 O\n0.725482 0.692502 0.151691 O\n0.040442 0.875873 0.641259 O\n0.540423 0.375853 0.641273 O\n0.790358 0.125867 0.141303 O\n0.290398 0.625850 0.141275 O\n0.684329 0.058528 0.743018 O\n0.184320 0.558465 0.743016 O\n0.434314 0.308520 0.243039 O\n0.934326 0.808510 0.243037 O\n0.073681 0.157580 0.727395 O\n0.573634 0.657635 0.727367 O\n0.823673 0.407580 0.227343 O\n0.323667 0.907631 0.227332 O\n0.708342 0.342120 0.830727 O\n0.208315 0.842001 0.830758 O\n0.458267 0.592224 0.330719 O\n0.958256 0.092094 0.330743 O\n0.270022 0.258128 0.811739 O\n0.770032 0.758247 0.811719 O\n0.020070 0.508151 0.311765 O\n0.520059 0.008257 0.311755 O\n0.862533 0.048249 0.886181 O\n0.362544 0.548253 0.886187 O\n0.612582 0.298245 0.386170 O\n0.112587 0.798262 0.386171 O\n0.069669 0.150753 0.969061 O\n0.569604 0.650842 0.969095 O\n0.819575 0.400907 0.469159 O\n0.319567 0.900950 0.469151 O\n0.061139 0.492902 0.077739 O\n0.561117 0.992913 0.077749 O\n0.811096 0.743053 0.577740 O\n0.311083 0.243049 0.577758 O\n",
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{
"id": "mp-1193013",
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"structure_string": "K4 Zn4 Br12 O8\n1.0\n14.600331 0.000000 0.000000\n0.000000 7.070494 0.000000\n0.000000 2.522572 8.444058\nK Zn Br O\n4 4 12 8\ndirect\n0.813550 0.228690 0.965844 K\n0.313550 0.771310 0.534156 K\n0.186450 0.771310 0.034156 K\n0.686450 0.228690 0.465844 K\n0.946757 0.014767 0.657819 Zn\n0.446757 0.985233 0.842181 Zn\n0.053243 0.985233 0.342181 Zn\n0.553243 0.014767 0.157819 Zn\n0.449854 0.230064 0.597136 Br\n0.949854 0.769936 0.902864 Br\n0.550146 0.769936 0.402864 Br\n0.050146 0.230064 0.097136 Br\n0.393041 0.651301 0.890428 Br\n0.893041 0.348699 0.609572 Br\n0.606959 0.348699 0.109572 Br\n0.106959 0.651301 0.390428 Br\n0.168629 0.171217 0.620153 Br\n0.668629 0.828783 0.879847 Br\n0.831371 0.828783 0.379847 Br\n0.331371 0.171217 0.120153 Br\n0.924544 0.949567 0.448993 O\n0.424544 0.050433 0.051007 O\n0.075456 0.050433 0.551007 O\n0.575456 0.949567 0.948993 O\n0.735405 0.015247 0.763148 O\n0.235405 0.984753 0.736852 O\n0.264595 0.984753 0.236852 O\n0.764595 0.015247 0.263148 O\n",
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},
{
"id": "mp-1177824",
"created_at": "2022-09-04T14:43:39.401438Z",
"structure_string": "Li32 Ti13 Cr3 O48\n1.0\n5.087419 0.000000 0.000000\n-0.016889 8.845982 0.000000\n-1.586280 -2.914750 19.368627\nLi Ti Cr O\n32 13 3 48\ndirect\n0.987563 0.168698 0.249505 Li\n0.873888 0.375717 0.375181 Li\n0.751439 0.249453 0.999441 Li\n0.742057 0.920733 0.999870 Li\n0.988629 0.169867 0.750051 Li\n0.756029 0.578190 0.499178 Li\n0.874125 0.372969 0.874687 Li\n0.755648 0.249873 0.500169 Li\n0.738513 0.920499 0.500049 Li\n0.624785 0.124984 0.124937 Li\n0.759101 0.579507 0.999895 Li\n0.510083 0.331769 0.250541 Li\n0.623846 0.125561 0.625277 Li\n0.499159 0.000344 0.250220 Li\n0.487733 0.668851 0.250508 Li\n0.507428 0.328809 0.749375 Li\n0.374242 0.873764 0.374922 Li\n0.506159 0.999766 0.750178 Li\n0.251799 0.750168 0.000208 Li\n0.487922 0.669826 0.749688 Li\n0.240855 0.421325 0.000265 Li\n0.373555 0.875537 0.875202 Li\n0.260315 0.081322 0.500506 Li\n0.251177 0.749562 0.499806 Li\n0.125089 0.624999 0.125040 Li\n0.240698 0.420278 0.500316 Li\n0.011068 0.830682 0.249940 Li\n0.255576 0.077984 0.999214 Li\n0.124346 0.623526 0.624783 Li\n0.004342 0.499456 0.249995 Li\n0.010511 0.831656 0.750533 Li\n0.999761 0.499613 0.749742 Li\n0.871858 0.708589 0.373345 Ti\n0.879518 0.041301 0.374530 Ti\n0.880817 0.710876 0.877136 Ti\n0.626214 0.790861 0.125190 Ti\n0.624517 0.459021 0.125127 Ti\n0.630667 0.790499 0.624430 Ti\n0.622538 0.457792 0.623324 Ti\n0.379895 0.211452 0.377186 Ti\n0.380529 0.540690 0.874241 Ti\n0.371305 0.207927 0.873189 Ti\n0.124209 0.958950 0.125015 Ti\n0.126539 0.290563 0.124838 Ti\n0.130849 0.961059 0.627145 Ti\n0.870720 0.039964 0.874969 Cr\n0.371017 0.540240 0.375193 Cr\n0.121578 0.290249 0.625168 Cr\n0.962838 0.106038 0.068580 O\n0.928680 0.784490 0.068468 O\n0.928134 0.427130 0.067202 O\n0.965140 0.112499 0.569581 O\n0.821503 0.965513 0.181738 O\n0.822001 0.322954 0.182678 O\n0.927098 0.785792 0.568100 O\n0.924869 0.428850 0.567282 O\n0.786834 0.643702 0.181522 O\n0.713111 0.855832 0.318266 O\n0.821483 0.965753 0.681570 O\n0.830633 0.320937 0.681958 O\n0.674004 0.533148 0.319516 O\n0.677583 0.177317 0.317357 O\n0.783502 0.643514 0.681709 O\n0.714983 0.862458 0.819478 O\n0.462947 0.606122 0.068518 O\n0.568367 0.712237 0.430699 O\n0.571143 0.073610 0.432938 O\n0.676641 0.535865 0.817914 O\n0.674547 0.178683 0.817161 O\n0.428247 0.927360 0.067503 O\n0.428253 0.284338 0.068134 O\n0.540747 0.392487 0.431959 O\n0.463210 0.605666 0.568332 O\n0.571208 0.715695 0.931490 O\n0.580811 0.070895 0.931864 O\n0.321816 0.822811 0.182676 O\n0.321629 0.465435 0.181574 O\n0.427686 0.927301 0.567147 O\n0.424086 0.283064 0.569439 O\n0.533691 0.393408 0.931428 O\n0.286584 0.144196 0.181610 O\n0.215439 0.362208 0.319604 O\n0.321269 0.823781 0.682861 O\n0.318073 0.462246 0.680535 O\n0.174657 0.678671 0.317276 O\n0.177184 0.036034 0.318380 O\n0.290311 0.142471 0.681843 O\n0.212754 0.355679 0.818199 O\n0.080906 0.570960 0.431843 O\n0.071279 0.215819 0.431775 O\n0.177315 0.677190 0.817063 O\n0.173862 0.033029 0.819366 O\n0.033398 0.893492 0.431747 O\n0.070570 0.573438 0.932627 O\n0.068056 0.212160 0.930475 O\n0.040703 0.892401 0.931770 O\n",
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{
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"created_at": "2022-09-04T14:45:34.986503Z",
"structure_string": "Dy4 Al40 Re8\n1.0\n4.657499 -5.186179 0.000000\n4.657499 5.186179 0.000000\n0.000000 0.000000 18.040536\nDy Al Re\n4 40 8\ndirect\n0.257561 0.742439 0.750000 Dy\n0.742439 0.257561 0.250000 Dy\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.350983 0.350983 0.500000 Al\n0.649017 0.649017 0.500000 Al\n0.649017 0.649017 0.000000 Al\n0.350983 0.350983 0.000000 Al\n0.907959 0.651560 0.631352 Al\n0.092041 0.348440 0.368648 Al\n0.092041 0.348440 0.131352 Al\n0.348440 0.092041 0.868648 Al\n0.907959 0.651560 0.868648 Al\n0.651560 0.907959 0.131352 Al\n0.651560 0.907959 0.368648 Al\n0.348440 0.092041 0.631352 Al\n0.911246 0.386121 0.750000 Al\n0.088754 0.613879 0.250000 Al\n0.613879 0.088754 0.750000 Al\n0.386121 0.911246 0.250000 Al\n0.718521 0.281479 0.074647 Al\n0.281479 0.718521 0.925353 Al\n0.281479 0.718521 0.574647 Al\n0.718521 0.281479 0.425353 Al\n0.967321 0.032679 0.674188 Al\n0.032679 0.967321 0.325812 Al\n0.032679 0.967321 0.174188 Al\n0.967321 0.032679 0.825812 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.752023 0.247977 0.592708 Al\n0.247977 0.752023 0.407292 Al\n0.247977 0.752023 0.092708 Al\n0.752023 0.247977 0.907292 Al\n0.272114 0.298157 0.750000 Al\n0.727886 0.701843 0.250000 Al\n0.701843 0.727886 0.750000 Al\n0.298157 0.272114 0.250000 Al\n0.505602 0.494398 0.642827 Al\n0.494398 0.505602 0.357173 Al\n0.494398 0.505602 0.142827 Al\n0.505602 0.494398 0.857173 Al\n0.130228 0.373669 0.620754 Re\n0.869772 0.626331 0.379246 Re\n0.869772 0.626331 0.120754 Re\n0.626331 0.869772 0.879246 Re\n0.130228 0.373669 0.879246 Re\n0.373669 0.130228 0.120754 Re\n0.373669 0.130228 0.379246 Re\n0.626331 0.869772 0.620754 Re\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Re"
],
"chemical_system": "Al-Dy-Re",
"density": 6.133088681796985,
"density_atomic": 0.05966554867742883,
"volume": 871.5247098644604,
"volume_molar": 10.093162458888349,
"formula_full": "Dy4 Al40 Re8",
"formula_reduced": "Dy(Al5Re)2",
"formula_anonymous": "AB2C10",
"energy": -286.2662346,
"energy_per_atom": -5.505119896153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.2662346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0189819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.641000Z",
"spacegroup": 63
}
]
}