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{
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{
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{
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},
{
"id": "mp-1210417",
"created_at": "2022-09-04T14:42:19.341550Z",
"structure_string": "Na3 Eu2 Si2 Se6\n1.0\n6.239190 3.604745 0.000000\n-6.239190 3.604745 0.000000\n0.000000 2.399591 7.558006\nNa Eu Si Se\n3 2 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.672618 0.327382 0.000000 Na\n0.327382 0.672618 0.000000 Na\n0.833751 0.166249 0.500000 Eu\n0.166249 0.833751 0.500000 Eu\n0.551168 0.551168 0.343748 Si\n0.448832 0.448832 0.656252 Si\n0.581404 0.894583 0.254624 Se\n0.418596 0.105417 0.745376 Se\n0.105417 0.418596 0.745376 Se\n0.894583 0.581404 0.254624 Se\n0.268992 0.268992 0.254934 Se\n0.731008 0.731008 0.745066 Se\n",
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{
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{
"id": "mp-1245192",
"created_at": "2022-09-04T14:39:21.503484Z",
"structure_string": "Ba50 O50\n1.0\n13.237707 0.308153 -0.495902\n0.325667 14.539695 0.351135\n-0.500078 0.337830 13.621867\nBa O\n50 50\ndirect\n0.511925 0.599785 0.599284 Ba\n0.985675 0.738708 0.378713 Ba\n0.055214 0.989197 0.136679 Ba\n0.102394 0.044973 0.868207 Ba\n0.303545 0.080694 0.084784 Ba\n0.847753 0.966779 0.400884 Ba\n0.828825 0.637796 0.671600 Ba\n0.716421 0.802021 0.168431 Ba\n0.033487 0.523699 0.847499 Ba\n0.057884 0.053837 0.572339 Ba\n0.262435 0.524478 0.068870 Ba\n0.464422 0.915736 0.528701 Ba\n0.224876 0.807115 0.525907 Ba\n0.859514 0.266989 0.275196 Ba\n0.659339 0.414067 0.458177 Ba\n0.431071 0.269557 0.286620 Ba\n0.144957 0.305401 0.063401 Ba\n0.463027 0.707765 0.347983 Ba\n0.150796 0.279987 0.319645 Ba\n0.657690 0.161904 0.435883 Ba\n0.708838 0.432702 0.774551 Ba\n0.676255 0.088964 0.103840 Ba\n0.512255 0.987253 0.292364 Ba\n0.176405 0.562646 0.604909 Ba\n0.889864 0.442444 0.067787 Ba\n0.310907 0.943115 0.752653 Ba\n0.802335 0.905733 0.889293 Ba\n0.217791 0.762442 0.251813 Ba\n0.864245 0.233228 0.625241 Ba\n0.517320 0.982312 0.917255 Ba\n0.402953 0.816795 0.080533 Ba\n0.001953 0.761269 0.028763 Ba\n0.225445 0.019373 0.351058 Ba\n0.419864 0.486424 0.836850 Ba\n0.706713 0.626007 0.941324 Ba\n0.596345 0.203031 0.760636 Ba\n0.713976 0.953840 0.627137 Ba\n0.002560 0.822092 0.678186 Ba\n0.310396 0.156655 0.539709 Ba\n0.230915 0.726271 0.838061 Ba\n0.960712 0.456971 0.479302 Ba\n0.306845 0.498159 0.356267 Ba\n0.895361 0.207391 0.932600 Ba\n0.563773 0.526264 0.197304 Ba\n0.619979 0.324148 0.037830 Ba\n0.514140 0.769216 0.763363 Ba\n0.370568 0.227334 0.886144 Ba\n0.128314 0.305004 0.774822 Ba\n0.714900 0.691476 0.431424 Ba\n0.427444 0.357649 0.591710 Ba\n0.806672 0.771164 0.005944 O\n0.337510 0.851987 0.382742 O\n0.632466 0.986021 0.450182 O\n0.558762 0.760353 0.527252 O\n0.992378 0.357953 0.942022 O\n0.367538 0.230668 0.704448 O\n0.822393 0.824460 0.730290 O\n0.360476 0.652229 0.175429 O\n0.585788 0.135935 0.243264 O\n0.356948 0.505444 0.659500 O\n0.840010 0.551705 0.844448 O\n0.610067 0.271762 0.569439 O\n0.244442 0.925351 0.136753 O\n0.256389 0.983255 0.566920 O\n0.263486 0.405839 0.922287 O\n0.792371 0.243741 0.085602 O\n0.546917 0.353167 0.844961 O\n0.560623 0.150088 0.962150 O\n0.558740 0.955232 0.729970 O\n0.009909 0.883844 0.490040 O\n0.342006 0.041922 0.906167 O\n0.947894 0.996044 0.969138 O\n0.776187 0.252292 0.786973 O\n0.409334 0.812497 0.902657 O\n0.336289 0.768847 0.681607 O\n0.150993 0.139511 0.199701 O\n0.837940 0.331418 0.446348 O\n0.485070 0.543046 0.416782 O\n0.569857 0.599280 0.803986 O\n0.280118 0.389678 0.200342 O\n0.052050 0.433909 0.652793 O\n0.696839 0.526575 0.605644 O\n0.183378 0.178174 0.957751 O\n0.138329 0.881098 0.798807 O\n0.692737 0.484581 0.059215 O\n0.586660 0.366867 0.281673 O\n0.388534 0.097424 0.375719 O\n0.184378 0.649903 0.416526 O\n0.036162 0.159312 0.725178 O\n0.565020 0.924822 0.112736 O\n0.830153 0.080612 0.542629 O\n0.317765 0.329553 0.434708 O\n0.894049 0.620864 0.487670 O\n0.106960 0.620627 0.993081 O\n0.803097 0.817385 0.339611 O\n0.128965 0.153779 0.449610 O\n0.035856 0.817436 0.200525 O\n0.085157 0.664744 0.722461 O\n0.627861 0.677364 0.256070 O\n0.984329 0.370567 0.226864 O\n",
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{
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{
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{
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"structure_string": "Te8 S16 N24 Cl40\n1.0\n7.266350 0.000000 0.000000\n0.000000 16.252452 0.000000\n0.000000 3.818154 19.488528\nTe S N Cl\n8 16 24 40\ndirect\n0.428476 0.534525 0.649272 Te\n0.571524 0.465475 0.350728 Te\n0.928476 0.465475 0.850728 Te\n0.058252 0.955324 0.905916 Te\n0.071524 0.534525 0.149272 Te\n0.941748 0.044676 0.094084 Te\n0.558252 0.044676 0.594084 Te\n0.441748 0.955324 0.405916 Te\n0.902447 0.130459 0.346073 S\n0.402447 0.869541 0.153927 S\n0.638085 0.318601 0.175171 S\n0.509187 0.168838 0.931591 S\n0.990813 0.168838 0.431591 S\n0.597553 0.130459 0.846073 S\n0.138085 0.681399 0.324829 S\n0.009187 0.831162 0.568409 S\n0.490813 0.831162 0.068409 S\n0.319557 0.660306 0.927923 S\n0.097553 0.869541 0.653927 S\n0.680443 0.339694 0.072077 S\n0.819557 0.339694 0.572077 S\n0.861915 0.318601 0.675171 S\n0.180443 0.660306 0.427923 S\n0.361915 0.681399 0.824829 S\n0.513281 0.703719 0.943336 N\n0.558904 0.728152 0.829392 N\n0.013281 0.296281 0.556664 N\n0.493726 0.790156 0.205681 N\n0.993726 0.209844 0.294319 N\n0.441096 0.271848 0.170608 N\n0.582533 0.734689 0.177939 N\n0.383535 0.264399 0.109599 N\n0.417467 0.265311 0.822061 N\n0.883535 0.735601 0.390401 N\n0.917467 0.734689 0.677939 N\n0.116465 0.264399 0.609599 N\n0.091049 0.252491 0.389361 N\n0.941096 0.728152 0.329392 N\n0.486719 0.296281 0.056664 N\n0.908951 0.747509 0.610639 N\n0.591049 0.747509 0.110639 N\n0.408951 0.252491 0.889361 N\n0.616465 0.735601 0.890401 N\n0.986719 0.703719 0.443336 N\n0.506274 0.209844 0.794319 N\n0.058904 0.271848 0.670608 N\n0.082533 0.265311 0.322061 N\n0.006274 0.790156 0.705681 N\n0.843048 0.079614 0.646490 Cl\n0.343048 0.920386 0.853510 Cl\n0.395255 0.425908 0.452727 Cl\n0.465879 0.378324 0.641111 Cl\n0.156952 0.920386 0.353510 Cl\n0.864037 0.461392 0.416456 Cl\n0.101694 0.687974 0.156308 Cl\n0.419900 0.105318 0.337493 Cl\n0.865542 0.922937 0.818114 Cl\n0.895255 0.574092 0.047273 Cl\n0.261834 0.002958 0.026696 Cl\n0.104745 0.425908 0.952727 Cl\n0.738166 0.997042 0.973304 Cl\n0.034121 0.378324 0.141111 Cl\n0.534121 0.621676 0.358889 Cl\n0.365542 0.077063 0.681886 Cl\n0.135963 0.538608 0.583544 Cl\n0.965879 0.621676 0.858889 Cl\n0.761834 0.997042 0.473304 Cl\n0.634458 0.922937 0.318114 Cl\n0.635963 0.461392 0.916456 Cl\n0.962677 0.193172 0.028294 Cl\n0.919900 0.894682 0.162507 Cl\n0.580100 0.894682 0.662507 Cl\n0.037323 0.806828 0.971706 Cl\n0.245331 0.478365 0.781336 Cl\n0.398306 0.687974 0.656308 Cl\n0.462677 0.806828 0.471706 Cl\n0.656952 0.079614 0.146490 Cl\n0.537323 0.193172 0.528294 Cl\n0.254669 0.478365 0.281336 Cl\n0.134458 0.077063 0.181886 Cl\n0.898306 0.312026 0.843692 Cl\n0.238166 0.002958 0.526696 Cl\n0.604745 0.574092 0.547273 Cl\n0.754669 0.521635 0.218664 Cl\n0.745331 0.521635 0.718664 Cl\n0.080100 0.105318 0.837493 Cl\n0.364037 0.538608 0.083544 Cl\n0.601694 0.312026 0.343692 Cl\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Te",
"density": 2.372371071352285,
"density_atomic": 0.03823564580651643,
"volume": 2301.5172921442413,
"volume_molar": 15.750069425984844,
"formula_full": "Te8 S16 N24 Cl40",
"formula_reduced": "TeS2N3Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -393.40534671,
"energy_per_atom": -4.470515303522728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.84534671,
"band_gap": 0.4743,
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"is_magnetic": false,
"total_magnetization": 0.079602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.968000Z",
"spacegroup": 14
},
{
"id": "mp-1173800",
"created_at": "2022-09-04T14:42:55.883316Z",
"structure_string": "Na3 C1 O5\n1.0\n5.579551 -1.258363 0.209293\n1.544495 5.457777 0.424175\n-0.973571 -0.407898 7.190119\nNa C O\n3 1 5\ndirect\n0.189360 0.688540 0.943447 Na\n0.703952 0.187896 0.958941 Na\n0.496878 0.447613 0.516658 Na\n0.689666 0.677124 0.807042 C\n0.353010 0.512431 0.215906 O\n0.526660 0.338784 0.213279 O\n0.471524 0.736404 0.752649 O\n0.779044 0.467888 0.762901 O\n0.818635 0.822052 0.902577 O\n",
"nsites": 9,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 1.1355861732133352,
"density_atomic": 0.03823399308319114,
"volume": 235.39262510241656,
"volume_molar": 15.750750247029579,
"formula_full": "Na3 C1 O5",
"formula_reduced": "Na3CO5",
"formula_anonymous": "AB3C5",
"energy": -50.39468389,
"energy_per_atom": -5.599409321111112,
"energy_above_hull": null,
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"energy_uncorrected": -49.58968389,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.933000Z",
"spacegroup": 1
},
{
"id": "mp-1232234",
"created_at": "2022-09-04T14:41:21.973640Z",
"structure_string": "Pm1 Se1\n1.0\n0.000000 2.968366 2.968366\n2.968366 0.000000 2.968366\n2.968366 2.968366 0.000000\nPm Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Se\n",
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"elements": [
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],
"chemical_system": "Pm-Se",
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"volume": 52.30971346629051,
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"formula_full": "Pm1 Se1",
"formula_reduced": "PmSe",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:35:22.014000Z",
"spacegroup": 225
}
]
}