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{
"id": "mp-760973",
"created_at": "2022-09-04T14:40:25.076096Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n-9.747215 0.000000 0.000000\n4.872726 8.458586 0.000000\n-0.017600 -0.138597 -14.242355\nLi V P O\n6 6 16 58\ndirect\n0.656839 0.322987 0.606754 Li\n0.920053 0.692600 0.445516 Li\n0.231398 0.322576 0.056851 Li\n0.090680 0.770755 0.049820 Li\n0.946539 0.975432 0.993480 Li\n0.015569 0.055612 0.513069 Li\n0.000313 0.428277 0.750467 V\n0.002761 0.562088 0.250983 V\n0.441050 0.437182 0.252580 V\n0.566879 0.569610 0.752109 V\n0.433581 0.998753 0.750886 V\n0.562183 0.997831 0.251627 V\n0.306014 0.082326 0.161049 P\n0.308394 0.217327 0.660506 P\n0.781061 0.085357 0.655165 P\n0.667930 0.335369 0.867689 P\n0.670360 0.335297 0.368720 P\n0.912220 0.218554 0.161662 P\n0.087938 0.308596 0.343799 P\n0.778538 0.691627 0.155660 P\n0.226422 0.309291 0.842837 P\n0.905692 0.681882 0.658576 P\n0.085984 0.775087 0.838546 P\n0.331812 0.664162 0.630953 P\n0.332353 0.664795 0.133013 P\n0.222599 0.917580 0.345604 P\n0.695023 0.779931 0.339294 P\n0.697647 0.921137 0.839881 P\n0.203848 0.990013 0.432319 O\n0.349263 0.081195 0.666106 O\n0.213861 0.231918 0.934387 O\n0.343212 0.257213 0.162530 O\n0.463809 0.080534 0.174774 O\n0.523366 0.187205 0.820227 O\n0.626380 0.093733 0.665454 O\n0.793568 0.995981 0.924793 O\n0.737954 0.084656 0.168069 O\n0.523301 0.337512 0.322816 O\n0.470369 0.372745 0.668367 O\n0.667757 0.187680 0.325224 O\n0.668042 0.338551 0.971401 O\n0.669225 0.341574 0.473250 O\n0.816795 0.337259 0.822652 O\n0.617356 0.536507 0.170617 O\n0.663748 0.479711 0.820984 O\n0.917638 0.262341 0.666206 O\n0.995032 0.199185 0.254634 O\n0.018692 0.224003 0.431437 O\n0.000351 0.210488 0.078501 O\n0.915700 0.379897 0.175041 O\n0.818809 0.487534 0.329742 O\n0.086335 0.342256 0.829775 O\n0.892990 0.518239 0.670964 O\n0.733746 0.653373 0.666729 O\n0.210168 0.195750 0.757059 O\n0.205913 0.198287 0.579675 O\n0.786339 0.781790 0.422750 O\n0.263099 0.350067 0.327422 O\n0.084783 0.465701 0.327682 O\n0.914470 0.650820 0.166138 O\n0.179003 0.524805 0.676482 O\n0.083754 0.617454 0.825423 O\n0.015327 0.790659 0.928084 O\n0.982333 0.765286 0.570449 O\n0.996020 0.792674 0.748730 O\n0.084399 0.740929 0.335015 O\n0.329664 0.512973 0.169745 O\n0.382690 0.465934 0.827165 O\n0.183942 0.667860 0.179179 O\n0.318018 0.667353 0.029301 O\n0.329518 0.664724 0.527411 O\n0.346536 0.816860 0.679230 O\n0.534683 0.619972 0.324612 O\n0.471827 0.652087 0.676902 O\n0.259702 0.914593 0.829673 O\n0.204027 0.004693 0.254547 O\n0.209295 0.992151 0.078231 O\n0.382576 0.919709 0.329248 O\n0.478132 0.811070 0.179745 O\n0.543286 0.927424 0.828578 O\n0.654204 0.743507 0.830358 O\n0.799684 0.783864 0.069903 O\n0.797655 0.799334 0.246681 O\n0.655857 0.914741 0.333550 O\n0.805519 0.010316 0.571226 O\n0.800172 0.002222 0.747764 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5041964492193296,
"density_atomic": 0.07323831261054825,
"volume": 1174.2487904836537,
"volume_molar": 8.222664539014316,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.5452003300001,
"energy_per_atom": -7.634246515465117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -606.49920033,
"band_gap": 0.7075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.201000Z",
"spacegroup": 1
},
{
"id": "mp-1247572",
"created_at": "2022-09-04T14:40:25.102920Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O84\n1.0\n11.091888 -0.040869 -0.119773\n-0.054733 15.523308 -0.028718\n-0.117111 -0.018351 11.067299\nSr Ca Ti Mn O\n4 28 4 28 84\ndirect\n0.995110 0.113194 0.512920 Sr\n0.509914 0.385115 0.987266 Sr\n0.243362 0.386091 0.243697 Sr\n0.231499 0.121478 0.246410 Sr\n0.984688 0.116361 0.012027 Ca\n0.005261 0.623364 0.511924 Ca\n0.014665 0.620782 0.994188 Ca\n0.542780 0.126937 0.472752 Ca\n0.551208 0.126230 0.983858 Ca\n0.530351 0.630381 0.513004 Ca\n0.534533 0.621460 0.972303 Ca\n0.499827 0.380214 0.512367 Ca\n0.520270 0.859099 0.979762 Ca\n0.487373 0.864377 0.508139 Ca\n0.966392 0.389903 0.003515 Ca\n0.957527 0.390986 0.503608 Ca\n0.955165 0.875328 0.996499 Ca\n0.965610 0.869841 0.515366 Ca\n0.235255 0.406761 0.765059 Ca\n0.232525 0.880227 0.278837 Ca\n0.219969 0.871077 0.731389 Ca\n0.756076 0.385091 0.249929 Ca\n0.738428 0.385067 0.754713 Ca\n0.754743 0.863056 0.253982 Ca\n0.733231 0.865867 0.747422 Ca\n0.221892 0.108885 0.733228 Ca\n0.238599 0.623997 0.264626 Ca\n0.267787 0.629444 0.737021 Ca\n0.772374 0.117070 0.248000 Ca\n0.780694 0.124547 0.751106 Ca\n0.780989 0.620748 0.255656 Ca\n0.771734 0.622824 0.755682 Ca\n0.986863 0.990222 0.260954 Ti\n0.236790 0.984800 0.018581 Ti\n0.265990 0.231404 0.941414 Ti\n0.984122 0.254439 0.273602 Ti\n0.990440 0.993339 0.754881 Mn\n0.002969 0.501912 0.251551 Mn\n0.996946 0.500993 0.754299 Mn\n0.507309 0.984545 0.223037 Mn\n0.505110 0.993840 0.728149 Mn\n0.510119 0.495615 0.244056 Mn\n0.495738 0.501995 0.747142 Mn\n0.240359 0.999416 0.512305 Mn\n0.253569 0.520505 0.009612 Mn\n0.237553 0.496651 0.510429 Mn\n0.746222 0.998699 0.991448 Mn\n0.739989 0.996310 0.497410 Mn\n0.753262 0.504500 0.001124 Mn\n0.742995 0.503443 0.503093 Mn\n0.268871 0.246939 0.464884 Mn\n0.261077 0.751012 0.976838 Mn\n0.246203 0.749224 0.500445 Mn\n0.759249 0.250351 0.004053 Mn\n0.746369 0.251080 0.506402 Mn\n0.755390 0.745679 0.000590 Mn\n0.751441 0.746849 0.505063 Mn\n0.995736 0.258136 0.764973 Mn\n0.997690 0.748002 0.263753 Mn\n0.997484 0.749839 0.750341 Mn\n0.522325 0.256199 0.254055 Mn\n0.514529 0.247879 0.751590 Mn\n0.516694 0.752387 0.263371 Mn\n0.503067 0.746841 0.748288 Mn\n0.097972 0.770644 0.608638 O\n0.592737 0.254693 0.098419 O\n0.579082 0.251508 0.587495 O\n0.597335 0.760847 0.112240 O\n0.604507 0.763411 0.599850 O\n0.403879 0.201362 0.350816 O\n0.396944 0.181741 0.862531 O\n0.405293 0.702460 0.365892 O\n0.410250 0.730753 0.899393 O\n0.906519 0.241700 0.412744 O\n0.911903 0.240241 0.923665 O\n0.892611 0.730313 0.407980 O\n0.899712 0.733139 0.902814 O\n0.147665 0.251400 0.318498 O\n0.175888 0.253089 0.802752 O\n0.157718 0.747241 0.338205 O\n0.144976 0.738104 0.849429 O\n0.655323 0.219601 0.344234 O\n0.661194 0.229483 0.858352 O\n0.657755 0.725393 0.351345 O\n0.650712 0.728886 0.857755 O\n0.353115 0.762542 0.641133 O\n0.856639 0.268465 0.154055 O\n0.860310 0.274348 0.656243 O\n0.869030 0.770651 0.142611 O\n0.851203 0.771714 0.646975 O\n0.362675 0.517414 0.161067 O\n0.349545 0.496675 0.643836 O\n0.361592 0.019278 0.135843 O\n0.346262 0.997261 0.657221 O\n0.862501 0.486880 0.144891 O\n0.853324 0.480513 0.644118 O\n0.860291 0.976977 0.149449 O\n0.842865 0.980969 0.641653 O\n0.147153 0.005675 0.362252 O\n0.177543 0.004903 0.867993 O\n0.149287 0.507970 0.357076 O\n0.149071 0.526479 0.863223 O\n0.629358 0.020696 0.335054 O\n0.628243 0.033341 0.834553 O\n0.624379 0.529599 0.363193 O\n0.640437 0.513652 0.856969 O\n0.389898 0.514408 0.900352 O\n0.884641 0.009302 0.389487 O\n0.893091 0.011511 0.897170 O\n0.891655 0.518498 0.389881 O\n0.892132 0.517570 0.896280 O\n0.110770 0.480897 0.106077 O\n0.096818 0.475034 0.617484 O\n0.106304 0.970827 0.112371 O\n0.095804 0.980106 0.620542 O\n0.617844 0.493475 0.110059 O\n0.601338 0.487099 0.609759 O\n0.594827 0.990436 0.077113 O\n0.584420 0.993281 0.574288 O\n0.993641 0.378707 0.280954 O\n0.015795 0.379575 0.799547 O\n0.003952 0.871350 0.291721 O\n0.005816 0.873080 0.793806 O\n0.481633 0.378269 0.289451 O\n0.484044 0.374532 0.762735 O\n0.459196 0.874529 0.287899 O\n0.514264 0.872512 0.774560 O\n0.490063 0.625138 0.720451 O\n0.993565 0.125340 0.227897 O\n0.002236 0.128022 0.736110 O\n0.005804 0.627102 0.216241 O\n0.985387 0.625890 0.717817 O\n0.197035 0.146703 0.029527 O\n0.231830 0.128271 0.528275 O\n0.222461 0.651973 0.060333 O\n0.225310 0.623703 0.523321 O\n0.758334 0.123388 0.037019 O\n0.750480 0.124569 0.534128 O\n0.746439 0.627234 0.039898 O\n0.744441 0.625404 0.544603 O\n0.285658 0.373733 0.482123 O\n0.295427 0.330764 0.020985 O\n0.277925 0.879658 0.477989 O\n0.295060 0.874535 0.000237 O\n0.740896 0.377270 0.463609 O\n0.752196 0.375583 0.972081 O\n0.746373 0.871682 0.462231 O\n0.743811 0.872778 0.962773 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.9622049104073356,
"density_atomic": 0.07767602323692777,
"volume": 1905.3498600020976,
"volume_molar": 7.752895306742517,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O84",
"formula_reduced": "SrCa7TiMn7O21",
"formula_anonymous": "ABC7D7E21",
"energy": -1159.28962504,
"energy_per_atom": -7.833038007027026,
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"updated_at": "2021-11-28T01:34:59.897000Z",
"spacegroup": 1
},
{
"id": "mp-1173348",
"created_at": "2022-09-04T14:40:25.105225Z",
"structure_string": "Sb26 O53\n1.0\n4.494112 -0.113674 -2.148969\n-0.537382 5.364855 -1.332327\n1.458228 1.569258 44.527349\nSb O\n26 53\ndirect\n0.254784 0.707955 0.869283 Sb\n0.592781 0.415275 0.938543 Sb\n0.233944 0.738144 0.722096 Sb\n0.529702 0.471866 0.795730 Sb\n0.834374 0.195154 0.869224 Sb\n0.072223 0.920653 0.946693 Sb\n0.219503 0.750004 0.573237 Sb\n0.512280 0.489857 0.646554 Sb\n0.808521 0.231692 0.720001 Sb\n0.029592 0.972513 0.795154 Sb\n0.207653 0.754129 0.423988 Sb\n0.499569 0.497358 0.497293 Sb\n0.792285 0.241079 0.570584 Sb\n0.012673 0.989966 0.646547 Sb\n0.189281 0.751724 0.275332 Sb\n0.486941 0.499724 0.348169 Sb\n0.779905 0.244961 0.421298 Sb\n0.000047 0.997337 0.497297 Sb\n0.453385 0.513271 0.199007 Sb\n0.757501 0.252243 0.272011 Sb\n0.986696 0.999744 0.348037 Sb\n0.599205 0.630860 0.084862 Sb\n0.741835 0.249260 0.139854 Sb\n0.983975 0.993351 0.200457 Sb\n0.806495 0.458522 0.014342 Sb\n0.951125 0.027501 0.060271 Sb\n0.097489 0.934991 0.899949 O\n0.416050 0.324332 0.967357 O\n0.218536 0.430937 0.899554 O\n0.022160 0.943134 0.748547 O\n0.294259 0.289693 0.813068 O\n0.205773 0.446012 0.749017 O\n0.730232 0.107862 0.924347 O\n0.390419 0.791355 0.812985 O\n0.904518 0.593945 0.980919 O\n0.744569 0.625130 0.917321 O\n0.011382 0.957811 0.599958 O\n0.968693 0.135942 0.998677 O\n0.291052 0.300787 0.664833 O\n0.186324 0.460013 0.600084 O\n0.669982 0.155150 0.777965 O\n0.364773 0.801264 0.664737 O\n0.848026 0.499462 0.842948 O\n0.763179 0.656229 0.778228 O\n0.999690 0.963023 0.450712 O\n0.046216 0.003616 0.842383 O\n0.279705 0.307278 0.515567 O\n0.173799 0.464962 0.450802 O\n0.660287 0.178081 0.628671 O\n0.350982 0.808319 0.515459 O\n0.840266 0.519282 0.693099 O\n0.734930 0.679426 0.628554 O\n0.982573 0.963349 0.301486 O\n0.014489 0.020969 0.693240 O\n0.267913 0.308802 0.366354 O\n0.159304 0.467183 0.301697 O\n0.649294 0.186520 0.479404 O\n0.337147 0.810019 0.366271 O\n0.826347 0.529589 0.543957 O\n0.721091 0.687656 0.479300 O\n0.975295 0.972977 0.155686 O\n0.001090 0.031674 0.544089 O\n0.268659 0.307142 0.219296 O\n0.110521 0.459779 0.154455 O\n0.636546 0.189519 0.330343 O\n0.335598 0.819085 0.220372 O\n0.814762 0.533279 0.394708 O\n0.705778 0.690366 0.329916 O\n0.150464 0.050108 0.028679 O\n0.988108 0.034816 0.394789 O\n0.172555 0.614621 0.054804 O\n0.628809 0.213717 0.178400 O\n0.796464 0.528552 0.245059 O\n0.708214 0.690872 0.184711 O\n0.967255 0.043381 0.245742 O\n0.674020 0.273449 0.039288 O\n0.484958 0.474709 0.116394 O\n0.631148 0.752994 0.027751 O\n0.535428 0.000386 0.097865 O\n",
"nsites": 79,
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"elements": [
"Sb",
"O"
],
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"density": 6.064081578313478,
"density_atomic": 0.07187784852323581,
"volume": 1099.0868761808003,
"volume_molar": 8.37829857699933,
"formula_full": "Sb26 O53",
"formula_reduced": "Sb26O53",
"formula_anonymous": "A26B53",
"energy": -480.75286741,
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"updated_at": "2021-11-28T01:34:55.816000Z",
"spacegroup": 1
},
{
"id": "mp-1249065",
"created_at": "2022-09-04T14:40:25.147480Z",
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"formula_full": "Nd12 Al3 Si15 N21 O21",
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{
"id": "mp-1233796",
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"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.560186 -0.131814 -0.019370\n-0.204450 12.752792 0.217923\n-0.030541 0.213663 12.865032\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.356509 0.972079 0.437235 Mg\n0.662422 0.749232 0.753124 Tl\n0.350478 0.282493 0.246670 Tl\n0.826171 0.334019 0.977841 Pb\n0.357262 0.203362 0.622752 Pb\n0.177666 0.663304 0.022215 Pb\n0.650447 0.391831 0.697006 Pb\n0.639002 0.116830 0.812330 Pb\n0.653968 0.800715 0.371824 Pb\n0.189639 0.731323 0.438573 Pb\n0.824514 0.972070 0.145114 Pb\n0.348569 0.561884 0.299332 Pb\n0.185937 0.479634 0.669550 Pb\n0.824446 0.172364 0.537939 Pb\n0.358287 0.876997 0.182977 Pb\n0.363465 0.305521 0.888733 Pb\n0.170889 0.022985 0.837025 Pb\n0.629129 0.684353 0.117507 Pb\n0.814930 0.522945 0.340963 Pb\n0.869564 0.865702 0.953421 Br\n0.117292 0.129155 0.031369 Br\n0.088427 0.464971 0.136554 Br\n0.621235 0.426779 0.125338 Br\n0.395649 0.567916 0.882080 Br\n0.431900 0.623651 0.579380 Br\n0.127134 0.382763 0.467886 Br\n0.129628 0.072977 0.369606 Br\n0.606771 0.076600 0.377067 Br\n0.992115 0.766042 0.234188 Br\n0.871616 0.973807 0.645717 Br\n0.385951 0.940635 0.630235 Br\n0.887328 0.537257 0.859762 Br\n0.603698 0.368448 0.439574 Br\n0.387261 0.868492 0.924409 Br\n0.870380 0.621453 0.541442 Br\n0.601306 0.129120 0.068271 Br\n0.004456 0.256197 0.746634 Br\n0.627410 0.209692 0.650179 O\n0.370614 0.145631 0.800345 O\n0.363718 0.693537 0.148913 O\n0.620264 0.639033 0.298086 O\n0.625765 0.853530 0.192646 O\n0.377907 0.362505 0.709643 O\n0.630277 0.299283 0.858956 O\n0.391415 0.844428 0.361881 O\n",
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{
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"structure_string": "Sr6 Nd2 Ta2 Al6 O24\n1.0\n5.476324 0.000000 0.000000\n0.015408 9.509813 0.000000\n0.010676 3.160647 8.973414\nSr Nd Ta Al O\n6 2 2 6 24\ndirect\n0.502106 0.392784 0.377299 Sr\n0.998348 0.384756 0.865637 Sr\n0.500635 0.869638 0.888853 Sr\n0.498963 0.122734 0.105212 Sr\n0.001333 0.634933 0.117175 Sr\n0.498030 0.611036 0.632407 Sr\n0.000049 0.848294 0.365638 Nd\n0.000474 0.137141 0.648003 Nd\n0.998272 0.255551 0.240743 Ta\n0.500426 0.992123 0.506642 Ta\n0.501106 0.746218 0.248587 Al\n0.499126 0.255212 0.750957 Al\n0.004171 0.748559 0.754805 Al\n0.000275 0.998004 0.999268 Al\n0.501994 0.506194 0.996052 Al\n0.999977 0.499429 0.504114 Al\n0.273576 0.372463 0.136701 O\n0.758260 0.878164 0.137774 O\n0.757331 0.372362 0.630183 O\n0.269007 0.867104 0.646504 O\n0.204165 0.091865 0.383809 O\n0.755249 0.621718 0.373335 O\n0.749470 0.119857 0.865326 O\n0.240221 0.616967 0.880545 O\n0.001353 0.133824 0.108300 O\n0.500962 0.631548 0.119897 O\n0.495857 0.140178 0.611961 O\n0.999694 0.639310 0.614033 O\n0.710869 0.130131 0.348992 O\n0.241210 0.624864 0.371503 O\n0.244567 0.121986 0.862991 O\n0.741374 0.632788 0.865082 O\n0.001027 0.356575 0.393882 O\n0.503548 0.855045 0.388540 O\n0.500990 0.371742 0.880590 O\n0.999920 0.873349 0.879303 O\n0.761304 0.392641 0.117468 O\n0.248426 0.880127 0.135262 O\n0.246338 0.375744 0.628765 O\n0.789998 0.897043 0.617861 O\n",
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{
"id": "mp-1296375",
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"structure_string": "Li4 V6 Sn2 O16\n1.0\n0.001619 -3.469252 4.939830\n6.179848 0.100976 0.074705\n0.176330 7.026864 5.003082\nLi V Sn O\n4 6 2 16\ndirect\n0.001926 0.245862 0.125391 Li\n0.501769 0.741227 0.619773 Li\n0.997599 0.757486 0.877138 Li\n0.497563 0.260241 0.379260 Li\n0.755688 0.251762 0.750442 V\n0.753738 0.750878 0.249271 V\n0.249682 0.246672 0.749854 V\n0.997876 0.501479 0.497077 V\n0.501703 0.997453 0.003660 V\n0.247051 0.748830 0.248491 V\n0.999932 0.996882 0.501093 Sn\n0.500744 0.500539 0.998523 Sn\n0.999715 0.529671 0.263841 O\n0.511317 0.035358 0.773763 O\n0.986277 0.459639 0.742064 O\n0.499211 0.978851 0.221700 O\n0.227977 0.742819 0.491307 O\n0.729443 0.241153 0.986260 O\n0.767698 0.749207 0.487679 O\n0.275556 0.241519 0.987280 O\n0.002218 0.976622 0.258310 O\n0.510424 0.470742 0.757703 O\n0.988391 0.024045 0.744034 O\n0.498746 0.527678 0.238859 O\n0.229838 0.249234 0.517232 O\n0.725129 0.760360 0.006677 O\n0.765704 0.251932 0.520211 O\n0.277085 0.761856 0.003106 O\n",
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{
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"structure_string": "Mg18 Si10\n1.0\n7.086000 0.000000 0.000000\n3.476353 6.322572 0.000000\n1.992101 2.172028 12.495806\nMg Si\n18 10\ndirect\n0.216658 0.825799 0.341850 Mg\n0.853468 0.184024 0.523519 Mg\n0.992396 0.536999 0.350267 Mg\n0.371265 0.423469 0.523145 Mg\n0.705493 0.072685 0.345399 Mg\n0.585391 0.716463 0.490506 Mg\n0.444802 0.195572 0.816013 Mg\n0.270033 0.938211 0.020360 Mg\n0.976253 0.433009 0.881489 Mg\n0.000101 0.671058 0.028105 Mg\n0.427097 0.597112 0.878721 Mg\n0.758296 0.158489 0.995590 Mg\n0.000407 0.381645 0.652667 Mg\n0.593201 0.864639 0.182383 Mg\n0.172046 0.786120 0.664266 Mg\n0.970413 0.277212 0.176929 Mg\n0.606517 0.858233 0.678022 Mg\n0.395025 0.469730 0.179675 Mg\n0.096140 0.032675 0.829386 Si\n0.272561 0.109945 0.517308 Si\n0.944784 0.768173 0.509914 Si\n0.982555 0.878018 0.178315 Si\n0.852352 0.868191 0.831846 Si\n0.305959 0.151771 0.320660 Si\n0.330924 0.276264 0.021545 Si\n0.662924 0.581505 0.034942 Si\n0.634616 0.479688 0.344584 Si\n0.577931 0.463532 0.682914 Si\n",
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{
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"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.039689 4.634712 -0.006293\n-4.062849 -4.655019 0.006064\n-2.019730 2.305026 8.903433\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.327417 0.073512 0.194257 Sr\n0.988680 0.434189 0.194099 Sr\n0.084959 0.510476 0.807753 Sr\n0.604514 0.988361 0.809576 Sr\n0.646039 0.744063 0.199826 Ca\n0.526266 0.492125 0.941947 Mn\n0.029876 0.005778 0.944754 Mn\n0.495867 0.247760 0.516533 Cu\n0.482969 0.753761 0.530084 Cu\n0.990595 0.247173 0.514591 Cu\n0.182206 0.997908 0.661682 S\n0.653097 0.505653 0.660941 S\n0.313180 0.479153 0.395043 S\n0.792731 0.019702 0.388638 S\n0.251105 0.249864 0.996290 O\n0.771589 0.749717 0.956466 O\n0.749630 0.250727 0.996349 O\n0.244695 0.750075 0.012602 O\n",
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{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 115.6730124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-686347",
"created_at": "2022-09-04T14:40:25.632081Z",
"structure_string": "Ca16 Mg1 Al14 Si9 O56\n1.0\n6.895355 0.000000 0.000000\n-0.061519 7.032417 0.000000\n-0.867610 -0.779101 26.930112\nCa Mg Al Si O\n16 1 14 9 56\ndirect\n0.202567 0.097855 0.173410 Ca\n0.318918 0.331205 0.421459 Ca\n0.304017 0.684485 0.025459 Ca\n0.286870 0.695957 0.777324 Ca\n0.476666 0.129740 0.731099 Ca\n0.228719 0.548347 0.297982 Ca\n0.477967 0.107456 0.970844 Ca\n0.285896 0.629800 0.538958 Ca\n0.742478 0.300754 0.097042 Ca\n0.584896 0.090260 0.325858 Ca\n0.624100 0.782716 0.448891 Ca\n0.705816 0.185920 0.849977 Ca\n0.532365 0.602129 0.655587 Ca\n0.510102 0.661330 0.196351 Ca\n0.517734 0.619768 0.890281 Ca\n0.701293 0.198463 0.594732 Ca\n0.956061 0.914734 0.249329 Mg\n0.972583 0.018539 0.987854 Al\n0.103386 0.621950 0.130016 Al\n0.056496 0.942290 0.487773 Al\n0.979643 0.009738 0.746968 Al\n0.015683 0.510429 0.879893 Al\n0.807633 0.298983 0.471205 Al\n0.809796 0.378158 0.722519 Al\n0.789175 0.395780 0.970646 Al\n0.514415 0.932463 0.115006 Al\n0.193896 0.880781 0.904202 Al\n0.244256 0.814728 0.398308 Al\n0.216042 0.887271 0.657507 Al\n0.920461 0.464626 0.386023 Al\n0.032527 0.503565 0.640396 Al\n0.785732 0.718665 0.049954 Si\n0.919867 0.391438 0.211591 Si\n0.722261 0.631436 0.295228 Si\n0.788968 0.629405 0.551277 Si\n0.745977 0.695843 0.796811 Si\n0.193674 0.223891 0.069270 Si\n0.092067 0.107502 0.346671 Si\n0.252594 0.197519 0.830892 Si\n0.245717 0.198907 0.579639 Si\n0.683764 0.532937 0.019676 O\n0.532232 0.508618 0.275910 O\n0.787092 0.403945 0.531822 O\n0.665046 0.561486 0.749656 O\n0.220279 0.819417 0.219347 O\n0.087940 0.909985 0.315324 O\n0.160165 0.587070 0.376471 O\n0.192578 0.138292 0.010788 O\n0.393075 0.836935 0.704963 O\n0.173040 0.454547 0.071318 O\n0.318844 0.754899 0.115833 O\n0.252733 0.788566 0.464986 O\n0.283988 0.239948 0.335498 O\n0.424360 0.344583 0.816057 O\n0.197562 0.674445 0.863971 O\n0.205599 0.068474 0.779160 O\n0.414397 0.361576 0.575642 O\n0.216735 0.664057 0.624574 O\n0.188424 0.112351 0.524532 O\n0.370649 0.812608 0.950001 O\n0.022872 0.128144 0.100484 O\n0.044522 0.807745 0.182523 O\n0.896401 0.245578 0.346573 O\n0.050400 0.286863 0.605745 O\n0.118404 0.036489 0.405552 O\n0.048948 0.292130 0.847522 O\n0.006439 0.974309 0.683831 O\n0.970551 0.966140 0.923625 O\n0.969217 0.802435 0.020013 O\n0.118271 0.441651 0.178160 O\n0.013409 0.400427 0.445503 O\n0.914721 0.547876 0.261609 O\n0.971064 0.747891 0.528184 O\n0.034402 0.467236 0.704782 O\n0.944957 0.800355 0.780339 O\n0.993466 0.484972 0.943181 O\n0.787713 0.176816 0.002469 O\n0.973280 0.184454 0.232183 O\n0.776972 0.630012 0.353836 O\n0.861054 0.641342 0.103587 O\n0.722941 0.415297 0.178499 O\n0.692480 0.845963 0.272675 O\n0.798580 0.176343 0.761440 O\n0.796958 0.565411 0.845911 O\n0.607844 0.346176 0.923915 O\n0.575181 0.837467 0.815185 O\n0.602842 0.866980 0.053063 O\n0.820593 0.044617 0.474753 O\n0.817373 0.610052 0.612699 O\n0.633284 0.413567 0.432336 O\n0.644011 0.307801 0.673675 O\n0.590971 0.740430 0.537648 O\n0.408149 0.166898 0.094452 O\n0.474915 0.888964 0.381270 O\n0.337684 0.037115 0.616620 O\n0.331313 0.064494 0.876401 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-O-Si",
"density": 2.7873806016145997,
"density_atomic": 0.0735143003026008,
"volume": 1305.8683766946456,
"volume_molar": 8.19179497759152,
"formula_full": "Ca16 Mg1 Al14 Si9 O56",
"formula_reduced": "Ca16MgAl14Si9O56",
"formula_anonymous": "AB9C14D16E56",
"energy": -710.80129015,
"energy_per_atom": -7.404180105729167,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -684.76129015,
"band_gap": 1.0407000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0250954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.799000Z",
"spacegroup": 1
},
{
"id": "mp-1304724",
"created_at": "2022-09-04T14:40:25.766137Z",
"structure_string": "Li6 Nb2 V6 O16\n1.0\n1.723315 -2.663515 -5.209342\n3.583063 4.224663 2.595589\n1.723434 -8.989477 5.200451\nLi Nb V O\n6 2 6 16\ndirect\n0.251935 0.504625 0.256365 Li\n0.744856 0.497345 0.743768 Li\n0.501037 0.505343 0.500920 Li\n0.996015 0.495736 0.999065 Li\n0.992867 0.500537 0.501462 Li\n0.506001 0.501129 0.000771 Li\n0.492748 0.005499 0.504396 Nb\n0.004982 0.995283 0.996191 Nb\n0.505520 0.000252 0.999576 V\n0.988885 0.994432 0.493022 V\n0.756103 0.998259 0.254389 V\n0.247309 0.997984 0.752560 V\n0.254824 0.004356 0.249763 V\n0.750485 0.998384 0.749426 V\n0.396575 0.790222 0.131965 O\n0.874450 0.776168 0.630770 O\n0.622264 0.221600 0.875314 O\n0.121578 0.229131 0.362974 O\n0.896343 0.778205 0.123633 O\n0.394560 0.775686 0.623105 O\n0.104576 0.227975 0.880050 O\n0.611812 0.223923 0.377673 O\n0.150104 0.775801 0.376727 O\n0.649288 0.772293 0.884205 O\n0.614023 0.772708 0.378365 O\n0.132961 0.768827 0.888467 O\n0.845191 0.226938 0.617972 O\n0.356803 0.223726 0.114719 O\n0.368927 0.226553 0.615747 O\n0.866980 0.211083 0.116643 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.075562720511913,
"density_atomic": 0.09331011133372694,
"volume": 321.5085650546909,
"volume_molar": 6.453899447683218,
"formula_full": "Li6 Nb2 V6 O16",
"formula_reduced": "Li3NbV3O8",
"formula_anonymous": "AB3C3D8",
"energy": -240.79020906,
"energy_per_atom": -8.026340302,
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"formation_energy": null,
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"energy_uncorrected": -219.59820906,
"band_gap": 0.4977999999999998,
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"is_magnetic": true,
"total_magnetization": 9.9960585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.657000Z",
"spacegroup": 1
}
]
}