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{
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{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-1076765",
"created_at": "2022-09-04T14:43:53.788327Z",
"structure_string": "La16 Sm16 Ni28 Ag4 O80\n1.0\n0.018649 0.006313 11.019385\n11.486948 -0.045669 0.019562\n-5.812572 15.577070 -5.509890\nLa Sm Ni Ag O\n16 16 28 4 80\ndirect\n0.306102 0.060909 0.607859 La\n0.309760 0.564329 0.610442 La\n0.802721 0.062430 0.608967 La\n0.804666 0.563077 0.611255 La\n0.196229 0.436432 0.388627 La\n0.192586 0.438923 0.887241 La\n0.693542 0.436188 0.388196 La\n0.692586 0.936941 0.388464 La\n0.053887 0.296584 0.609062 La\n0.053042 0.799232 0.610533 La\n0.557176 0.297882 0.609405 La\n0.442995 0.200091 0.387688 La\n0.440320 0.204032 0.889471 La\n0.946500 0.200393 0.388256 La\n0.942551 0.198551 0.885794 La\n0.946908 0.704742 0.389811 La\n0.298516 0.067990 0.113948 Sm\n0.310196 0.564665 0.116546 Sm\n0.795170 0.070128 0.112507 Sm\n0.797971 0.557031 0.117363 Sm\n0.192779 0.934734 0.389802 Sm\n0.189061 0.934899 0.887050 Sm\n0.678177 0.434261 0.885677 Sm\n0.681554 0.934644 0.878958 Sm\n0.054478 0.300014 0.114935 Sm\n0.060929 0.796685 0.118841 Sm\n0.554355 0.301430 0.112078 Sm\n0.538840 0.795067 0.113184 Sm\n0.553707 0.792451 0.605737 Sm\n0.441019 0.706728 0.391414 Sm\n0.432289 0.697730 0.887253 Sm\n0.943283 0.706183 0.885927 Sm\n0.003906 0.999628 0.498988 Ni\n0.004228 0.499939 0.499817 Ni\n0.502639 0.998113 0.498334 Ni\n0.501730 0.499973 0.001378 Ni\n0.502544 0.499785 0.497689 Ni\n0.255736 0.254467 0.002551 Ni\n0.253802 0.248806 0.499230 Ni\n0.252574 0.750416 0.003704 Ni\n0.254573 0.749474 0.499319 Ni\n0.751853 0.252152 0.999967 Ni\n0.752380 0.250053 0.498646 Ni\n0.751510 0.748636 0.497704 Ni\n0.107573 0.097138 0.250875 Ni\n0.109636 0.097027 0.751576 Ni\n0.110463 0.600918 0.249969 Ni\n0.110162 0.601521 0.750977 Ni\n0.609118 0.095697 0.249504 Ni\n0.606354 0.098021 0.749273 Ni\n0.607732 0.600086 0.250120 Ni\n0.610211 0.603646 0.751400 Ni\n0.357985 0.401247 0.247332 Ni\n0.359219 0.403045 0.748512 Ni\n0.355831 0.900050 0.250366 Ni\n0.362469 0.899461 0.748572 Ni\n0.857462 0.397840 0.248594 Ni\n0.855505 0.403499 0.749929 Ni\n0.859283 0.898436 0.246488 Ni\n0.855200 0.896719 0.747440 Ni\n0.997946 0.002040 0.003109 Ag\n0.001525 0.500658 0.001615 Ag\n0.496789 0.002292 0.003325 Ag\n0.747287 0.746359 0.003516 Ag\n0.119038 0.116171 0.481832 O\n0.117074 0.124797 0.979173 O\n0.118048 0.618353 0.482113 O\n0.109480 0.624074 0.972480 O\n0.614892 0.118593 0.481044 O\n0.615420 0.124082 0.980383 O\n0.610414 0.620195 0.477066 O\n0.596663 0.606300 0.964201 O\n0.149197 0.386470 0.039751 O\n0.136727 0.382464 0.520380 O\n0.140017 0.881653 0.031272 O\n0.135541 0.880957 0.517036 O\n0.635055 0.383685 0.022992 O\n0.635631 0.384074 0.517169 O\n0.636152 0.886988 0.041574 O\n0.631520 0.877907 0.517117 O\n0.361701 0.105919 0.477404 O\n0.349048 0.109438 0.968449 O\n0.368448 0.614375 0.478473 O\n0.367825 0.616376 0.985406 O\n0.867437 0.113136 0.481659 O\n0.846227 0.105419 0.967548 O\n0.866427 0.612178 0.480588 O\n0.847941 0.596002 0.956268 O\n0.388096 0.391561 0.024703 O\n0.385321 0.385842 0.516638 O\n0.378985 0.889921 0.029982 O\n0.388463 0.882795 0.517016 O\n0.883900 0.391570 0.031668 O\n0.885828 0.387175 0.518219 O\n0.887177 0.893199 0.037022 O\n0.884768 0.886206 0.516746 O\n0.131234 0.140734 0.159635 O\n0.084336 0.107349 0.638617 O\n0.140695 0.637754 0.159148 O\n0.082437 0.612527 0.638519 O\n0.629221 0.144286 0.159776 O\n0.584214 0.108793 0.637053 O\n0.596760 0.613397 0.138380 O\n0.577187 0.609550 0.635275 O\n0.441438 0.388072 0.360083 O\n0.447470 0.389450 0.860471 O\n0.447042 0.889067 0.362060 O\n0.471185 0.861568 0.846841 O\n0.944369 0.390065 0.361841 O\n0.966597 0.364133 0.844036 O\n0.954986 0.893932 0.361495 O\n0.977606 0.870015 0.843249 O\n0.360746 0.274728 0.139487 O\n0.337581 0.279241 0.636641 O\n0.347251 0.776110 0.140545 O\n0.340790 0.779803 0.634470 O\n0.852798 0.275975 0.137761 O\n0.824843 0.280571 0.634694 O\n0.883990 0.756570 0.156333 O\n0.823763 0.776156 0.632461 O\n0.190524 0.221520 0.365047 O\n0.200063 0.224792 0.862904 O\n0.201629 0.724336 0.363552 O\n0.214668 0.724116 0.863339 O\n0.692890 0.219816 0.364124 O\n0.696166 0.226692 0.861603 O\n0.700001 0.721720 0.361663 O\n0.730285 0.737638 0.842715 O\n0.424241 0.060793 0.245648 O\n0.425383 0.065281 0.749808 O\n0.427832 0.569272 0.252995 O\n0.427812 0.568258 0.753541 O\n0.921501 0.063645 0.244826 O\n0.925565 0.059123 0.747469 O\n0.925234 0.560460 0.248915 O\n0.929882 0.566695 0.753139 O\n0.174725 0.435123 0.247365 O\n0.178976 0.437850 0.748738 O\n0.175102 0.934811 0.253862 O\n0.182893 0.934522 0.753945 O\n0.674556 0.435827 0.245312 O\n0.671999 0.436455 0.752805 O\n0.673337 0.928575 0.247043 O\n0.670620 0.932442 0.745285 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-La-Ni-O-Sm",
"density": 6.731769292648217,
"density_atomic": 0.07312598478412181,
"volume": 1969.2042496946638,
"volume_molar": 8.235295261702397,
"formula_full": "La16 Sm16 Ni28 Ag4 O80",
"formula_reduced": "La4Sm4Ni7AgO20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1076.96175975,
"energy_per_atom": -7.478901109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -950.85375975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9662353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.711000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:39:45.036394Z",
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H\n0.877401 0.437070 0.389064 H\n0.377401 0.062930 0.610936 H\n0.122599 0.562930 0.610936 H\n0.622599 0.937070 0.389064 H\n0.978192 0.551284 0.421848 H\n0.478192 0.948716 0.578152 H\n0.021808 0.448716 0.578152 H\n0.521808 0.051284 0.421848 H\n0.574471 0.058139 0.153483 H\n0.074471 0.441861 0.846517 H\n0.425529 0.941861 0.846517 H\n0.925529 0.558139 0.153483 H\n0.640488 0.181439 0.131591 H\n0.140488 0.318561 0.868409 H\n0.359512 0.818561 0.868409 H\n0.859512 0.681439 0.131591 H\n0.606547 0.951038 0.944463 H\n0.106547 0.548962 0.055537 H\n0.393453 0.048962 0.055537 H\n0.893453 0.451038 0.944463 H\n0.644981 0.100903 0.977473 H\n0.144981 0.399097 0.022527 H\n0.355019 0.899097 0.022527 H\n0.855019 0.600903 0.977473 H\n0.340213 0.111836 0.253273 S\n0.840213 0.388164 0.746727 S\n0.659787 0.888164 0.746727 S\n0.159787 0.611836 0.253273 S\n0.855435 0.931884 0.232156 S\n0.355435 0.568116 0.767844 S\n0.144565 0.068116 0.767844 S\n0.644565 0.431884 0.232156 S\n0.587560 0.688861 0.438572 S\n0.087560 0.811139 0.561428 S\n0.412440 0.311139 0.561428 S\n0.912440 0.188861 0.438572 S\n0.525556 0.720839 0.059835 S\n0.025556 0.779161 0.940165 S\n0.474444 0.279161 0.940165 S\n0.974444 0.220839 0.059835 S\n0.491478 0.776011 0.252115 N\n0.991478 0.723989 0.747885 N\n0.508522 0.223989 0.747885 N\n0.008522 0.276011 0.252115 N\n0.339342 0.347889 0.126606 N\n0.839341 0.152111 0.873394 N\n0.660659 0.652111 0.873394 N\n0.160659 0.847889 0.126606 N\n0.486059 0.111230 0.244689 O\n0.986059 0.388770 0.755311 O\n0.513941 0.888770 0.755311 O\n0.013941 0.611230 0.244689 O\n0.298414 0.226524 0.310899 O\n0.798414 0.273476 0.689101 O\n0.701586 0.773476 0.689101 O\n0.201586 0.726524 0.310899 O\n0.277110 0.122063 0.187518 O\n0.777110 0.377937 0.812482 O\n0.722890 0.877937 0.812482 O\n0.222890 0.622063 0.187518 O\n0.300017 0.982872 0.271578 O\n0.800017 0.517128 0.728422 O\n0.699983 0.017128 0.728422 O\n0.199984 0.482872 0.271578 O\n0.998031 0.944299 0.247919 O\n0.498031 0.555701 0.752081 O\n0.001969 0.055701 0.752081 O\n0.501969 0.444299 0.247919 O\n0.797485 0.070303 0.241936 O\n0.297485 0.429697 0.758064 O\n0.202515 0.929697 0.758064 O\n0.702515 0.570303 0.241936 O\n0.841220 0.859906 0.157481 O\n0.341220 0.640094 0.842519 O\n0.158780 0.140094 0.842519 O\n0.658780 0.359906 0.157481 O\n0.786563 0.857020 0.277340 O\n0.286563 0.642980 0.722660 O\n0.213437 0.142980 0.722660 O\n0.713437 0.357020 0.277340 O\n0.670964 0.761435 0.396666 O\n0.170964 0.738565 0.603334 O\n0.329036 0.238565 0.603334 O\n0.829036 0.261435 0.396666 O\n0.563737 0.783383 0.507463 O\n0.063737 0.716617 0.492537 O\n0.436263 0.216617 0.492537 O\n0.936263 0.283383 0.507463 O\n0.659029 0.566319 0.449742 O\n0.159029 0.933681 0.550258 O\n0.340971 0.433681 0.550258 O\n0.840971 0.066319 0.449742 O\n0.462374 0.647584 0.402590 O\n0.962374 0.852416 0.597410 O\n0.537626 0.352416 0.597410 O\n0.037626 0.147584 0.402590 O\n0.649576 0.753495 0.026255 O\n0.149576 0.746505 0.973745 O\n0.350424 0.246505 0.973745 O\n0.850424 0.253495 0.026255 O\n0.417123 0.718744 0.008521 O\n0.917123 0.781256 0.991479 O\n0.582877 0.281256 0.991479 O\n0.082877 0.218744 0.008521 O\n0.539616 0.585913 0.076991 O\n0.039616 0.914087 0.923009 O\n0.460384 0.414087 0.923009 O\n0.960384 0.085913 0.076991 O\n0.495963 0.826591 0.122615 O\n0.995963 0.673409 0.877385 O\n0.504037 0.173409 0.877385 O\n0.004037 0.326591 0.122615 O\n0.278541 0.972025 0.434455 O\n0.778541 0.527975 0.565545 O\n0.721459 0.027975 0.565545 O\n0.221459 0.472025 0.434455 O\n0.969214 0.839733 0.399443 O\n0.469214 0.660267 0.600557 O\n0.030786 0.160267 0.600557 O\n0.530786 0.339733 0.399443 O\n0.931363 0.511321 0.379012 O\n0.431363 0.988679 0.620988 O\n0.068637 0.488679 0.620988 O\n0.568637 0.011321 0.379012 O\n0.615271 0.085177 0.113838 O\n0.115271 0.414823 0.886162 O\n0.384729 0.914823 0.886162 O\n0.884729 0.585177 0.113838 O\n0.680218 0.007485 0.964778 O\n0.180218 0.492515 0.035222 O\n0.319782 0.992515 0.035222 O\n0.819782 0.507485 0.964778 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
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"H",
"S",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-S",
"density": 2.7994898867043827,
"density_atomic": 0.09546875973805191,
"volume": 2011.1290910954685,
"volume_molar": 6.3079700380769665,
"formula_full": "Cd12 H72 S16 N8 O84",
"formula_reduced": "Cd3H18S4N2O21",
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"updated_at": "2021-11-28T01:40:04.386000Z",
"spacegroup": 14
},
{
"id": "mp-705014",
"created_at": "2022-09-04T14:47:00.405023Z",
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"elements": [
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"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Ni-O-P-S",
"density": 2.1547885302532945,
"density_atomic": 0.06340126792663141,
"volume": 2902.150162247964,
"volume_molar": 9.49845477375765,
"formula_full": "Ni8 P16 C44 S8 O12 F96",
"formula_reduced": "Ni2P4C11S2(OF8)3",
"formula_anonymous": "A2B2C3D4E11F24",
"energy": -1076.59129021,
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"updated_at": "2021-11-28T01:37:46.688000Z",
"spacegroup": 60
},
{
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"id": "mp-1076195",
"created_at": "2022-09-04T14:39:34.708472Z",
"structure_string": "K16 Na16 Mo16 W16 O80\n1.0\n0.004384 0.018944 11.547209\n11.723156 0.022107 0.004645\n-5.834109 15.514067 -5.750277\nK Na Mo W O\n16 16 16 16 80\ndirect\n0.305327 0.067154 0.108637 K\n0.302238 0.559809 0.106232 K\n0.805964 0.062823 0.110191 K\n0.804170 0.560835 0.107755 K\n0.201788 0.935493 0.394028 K\n0.192501 0.928948 0.882281 K\n0.702596 0.437686 0.396995 K\n0.692660 0.429433 0.884451 K\n0.701214 0.934282 0.394815 K\n0.058472 0.294108 0.109759 K\n0.053088 0.791061 0.105243 K\n0.554215 0.291710 0.107845 K\n0.553808 0.794201 0.104940 K\n0.452164 0.712737 0.395697 K\n0.440647 0.705753 0.882528 K\n0.941871 0.703573 0.882110 K\n0.298799 0.070083 0.602949 Na\n0.300446 0.563046 0.599502 Na\n0.802107 0.066524 0.602800 Na\n0.797652 0.567312 0.600727 Na\n0.202794 0.439005 0.406154 Na\n0.198678 0.434812 0.897594 Na\n0.697189 0.934459 0.896172 Na\n0.051085 0.282311 0.602221 Na\n0.049592 0.785931 0.599873 Na\n0.550108 0.285083 0.601446 Na\n0.551728 0.784821 0.601314 Na\n0.454306 0.216337 0.407949 Na\n0.448498 0.211450 0.897223 Na\n0.952471 0.218843 0.406480 Na\n0.947271 0.212085 0.896782 Na\n0.950820 0.717754 0.404485 Na\n0.006069 0.998396 0.995903 Mo\n0.015616 0.002120 0.504499 Mo\n0.003017 0.495150 0.994344 Mo\n0.014760 0.502298 0.502284 Mo\n0.504246 0.997867 0.993815 Mo\n0.514355 0.005843 0.506375 Mo\n0.505074 0.495809 0.994988 Mo\n0.515673 0.501677 0.506702 Mo\n0.255311 0.249098 0.995501 Mo\n0.264569 0.254613 0.505916 Mo\n0.253065 0.744379 0.992500 Mo\n0.264039 0.749556 0.503700 Mo\n0.755753 0.243887 0.993086 Mo\n0.767846 0.251677 0.505998 Mo\n0.753593 0.747970 0.993991 Mo\n0.764898 0.752851 0.506132 Mo\n0.099274 0.109408 0.259423 W\n0.088717 0.098609 0.748072 W\n0.095971 0.593851 0.256621 W\n0.087904 0.583297 0.738348 W\n0.597267 0.102016 0.257221 W\n0.585852 0.089299 0.746633 W\n0.598476 0.593025 0.250276 W\n0.587826 0.589705 0.742765 W\n0.346997 0.403367 0.259669 W\n0.336991 0.399586 0.748402 W\n0.348161 0.911886 0.249374 W\n0.337345 0.906702 0.739353 W\n0.855713 0.404349 0.252907 W\n0.841924 0.398647 0.743348 W\n0.852574 0.908572 0.252132 W\n0.834880 0.910275 0.746030 W\n0.130035 0.125055 0.490506 O\n0.123798 0.121887 0.985622 O\n0.128084 0.616203 0.483542 O\n0.123154 0.613138 0.982913 O\n0.632502 0.125682 0.494734 O\n0.623997 0.115754 0.981610 O\n0.631922 0.622713 0.493878 O\n0.623261 0.618277 0.985192 O\n0.131613 0.376204 0.002232 O\n0.147595 0.387917 0.521746 O\n0.134007 0.875021 0.004487 O\n0.145618 0.880783 0.519442 O\n0.632810 0.373060 0.003800 O\n0.647487 0.384305 0.522720 O\n0.633956 0.877546 0.002901 O\n0.648105 0.887439 0.524760 O\n0.381879 0.123266 0.489610 O\n0.374601 0.118995 0.982570 O\n0.380532 0.616910 0.492981 O\n0.371786 0.613471 0.983923 O\n0.883774 0.120254 0.489257 O\n0.874603 0.115538 0.982911 O\n0.884150 0.622462 0.491981 O\n0.873012 0.616468 0.985477 O\n0.382752 0.376835 0.002499 O\n0.397155 0.385852 0.521039 O\n0.382180 0.877481 0.004092 O\n0.398314 0.890424 0.525680 O\n0.885017 0.375515 0.004887 O\n0.899011 0.386085 0.521383 O\n0.881149 0.878189 0.003370 O\n0.897351 0.886257 0.521542 O\n0.074709 0.081768 0.137386 O\n0.092171 0.106027 0.638698 O\n0.071771 0.583482 0.140380 O\n0.092518 0.612409 0.638567 O\n0.572658 0.080855 0.136061 O\n0.587476 0.110470 0.642096 O\n0.575139 0.587966 0.134719 O\n0.594915 0.611995 0.639621 O\n0.447188 0.391205 0.367305 O\n0.439745 0.393867 0.857648 O\n0.448641 0.916326 0.365189 O\n0.442716 0.914228 0.854654 O\n0.954862 0.393641 0.364794 O\n0.936722 0.397604 0.856371 O\n0.947877 0.898654 0.365487 O\n0.944024 0.912726 0.858275 O\n0.326166 0.309108 0.138532 O\n0.339407 0.282325 0.639556 O\n0.326384 0.797492 0.138469 O\n0.338382 0.775247 0.639630 O\n0.831123 0.297082 0.137058 O\n0.850126 0.275749 0.639312 O\n0.829744 0.798996 0.138652 O\n0.838901 0.784813 0.642717 O\n0.201976 0.226474 0.366971 O\n0.190650 0.212445 0.857447 O\n0.207032 0.706175 0.367140 O\n0.187654 0.691421 0.854853 O\n0.707050 0.209316 0.367546 O\n0.702280 0.196784 0.856131 O\n0.700339 0.701045 0.366841 O\n0.682567 0.706419 0.855778 O\n0.442143 0.079311 0.272941 O\n0.418210 0.070346 0.750644 O\n0.438577 0.546430 0.250650 O\n0.417688 0.540812 0.730445 O\n0.945538 0.074805 0.275226 O\n0.922714 0.066033 0.750244 O\n0.937224 0.570841 0.269381 O\n0.916771 0.544033 0.728139 O\n0.190240 0.448662 0.272381 O\n0.171361 0.432036 0.751500 O\n0.185316 0.954623 0.247473 O\n0.166059 0.938098 0.728695 O\n0.694689 0.449283 0.253931 O\n0.671824 0.434527 0.732132 O\n0.689783 0.952835 0.248941 O\n0.665719 0.932979 0.746616 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 5.329960806493124,
"density_atomic": 0.06847686360729666,
"volume": 2102.900051407376,
"volume_molar": 8.794416745685037,
"formula_full": "K16 Na16 Mo16 W16 O80",
"formula_reduced": "KNaMoWO5",
"formula_anonymous": "ABCDE5",
"energy": -1074.74241527,
"energy_per_atom": -7.463488994930556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -897.54241527,
"band_gap": 0.5348000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9288483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.545000Z",
"spacegroup": 1
}
]
}