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{
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{
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{
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{
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{
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"structure_string": "Cs4 Pr4 P16 O48\n1.0\n9.199676 0.000000 0.000000\n0.000000 10.674843 0.000000\n0.000000 7.416979 10.921955\nCs Pr P O\n4 4 16 48\ndirect\n0.566015 0.226149 0.460742 Cs\n0.066015 0.773851 0.039258 Cs\n0.433985 0.773851 0.539258 Cs\n0.933985 0.226149 0.960742 Cs\n0.725760 0.683326 0.818249 Pr\n0.225760 0.316674 0.681751 Pr\n0.774240 0.683326 0.318249 Pr\n0.274240 0.316674 0.181751 Pr\n0.397647 0.199837 0.975263 P\n0.030888 0.966934 0.284333 P\n0.469112 0.966934 0.784333 P\n0.593445 0.384355 0.759355 P\n0.675553 0.323804 0.137320 P\n0.093445 0.615645 0.740645 P\n0.824447 0.323804 0.637320 P\n0.969112 0.033066 0.715667 P\n0.406555 0.615645 0.240645 P\n0.324447 0.676196 0.862680 P\n0.906555 0.384355 0.259355 P\n0.102353 0.199837 0.475263 P\n0.530888 0.033066 0.215667 P\n0.897647 0.800163 0.524737 P\n0.602353 0.800163 0.024737 P\n0.175553 0.676196 0.362680 P\n0.461951 0.046634 0.096301 O\n0.676728 0.511936 0.748610 O\n0.037052 0.633693 0.329418 O\n0.840100 0.159517 0.656807 O\n0.538049 0.953366 0.903699 O\n0.035745 0.421464 0.177649 O\n0.659900 0.159517 0.156807 O\n0.550057 0.264556 0.900746 O\n0.343447 0.300153 0.013120 O\n0.537052 0.366307 0.170582 O\n0.794747 0.838298 0.592007 O\n0.079266 0.075316 0.776043 O\n0.823272 0.511936 0.248610 O\n0.705914 0.277401 0.744820 O\n0.420734 0.075316 0.276043 O\n0.449943 0.735444 0.099254 O\n0.205253 0.161702 0.407993 O\n0.464255 0.421464 0.677649 O\n0.294747 0.161702 0.907993 O\n0.323272 0.488064 0.251390 O\n0.656553 0.699847 0.986880 O\n0.949943 0.264556 0.400746 O\n0.962948 0.366307 0.670582 O\n0.294086 0.722599 0.255180 O\n0.050057 0.735444 0.599254 O\n0.462948 0.633693 0.829418 O\n0.843447 0.699847 0.486880 O\n0.176728 0.488064 0.751390 O\n0.598344 0.879198 0.293428 O\n0.401656 0.120802 0.706572 O\n0.098344 0.120802 0.206572 O\n0.255505 0.573236 0.985806 O\n0.964255 0.578536 0.822351 O\n0.961951 0.953366 0.403699 O\n0.159900 0.840483 0.343193 O\n0.705253 0.838298 0.092007 O\n0.920734 0.924684 0.223957 O\n0.901656 0.879198 0.793428 O\n0.156553 0.300153 0.513120 O\n0.244495 0.573236 0.485806 O\n0.340100 0.840483 0.843193 O\n0.755505 0.426764 0.514194 O\n0.794086 0.277401 0.244820 O\n0.579266 0.924684 0.723957 O\n0.744495 0.426764 0.014194 O\n0.535745 0.578536 0.322351 O\n0.205914 0.722599 0.755180 O\n0.038049 0.046634 0.596301 O\n",
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{
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{
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"structure_string": "Mn2 Zn2 Si4 O12\n1.0\n5.259153 0.158716 1.254833\n1.528340 6.717797 0.467975\n0.202437 -0.197608 6.899519\nMn Zn Si O\n2 2 4 12\ndirect\n0.749969 0.894015 0.105975 Mn\n0.250009 0.105992 0.894012 Mn\n0.750007 0.236976 0.763033 Zn\n0.249997 0.763038 0.236967 Zn\n0.219420 0.220414 0.385608 Si\n0.280581 0.614392 0.779592 Si\n0.719411 0.385612 0.220411 Si\n0.780592 0.779586 0.614383 Si\n0.461287 0.328283 0.376636 O\n0.038714 0.623362 0.671721 O\n0.538713 0.671720 0.623378 O\n0.961290 0.376625 0.328276 O\n0.117454 0.150881 0.615122 O\n0.382552 0.384877 0.849123 O\n0.882533 0.849109 0.384854 O\n0.617465 0.615142 0.150887 O\n0.838388 0.213358 0.039056 O\n0.661624 0.960941 0.786643 O\n0.338426 0.039041 0.213360 O\n0.161567 0.786640 0.960967 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.76313990799893,
"density_atomic": 0.08315947521011066,
"volume": 240.50175821177342,
"volume_molar": 7.241677204893927,
"formula_full": "Mn2 Zn2 Si4 O12",
"formula_reduced": "MnZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.38411302,
"energy_per_atom": -7.819205651,
"energy_above_hull": null,
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"energy_uncorrected": -144.80411302,
"band_gap": 2.2575,
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"updated_at": "2021-11-28T01:34:31.118000Z",
"spacegroup": 15
},
{
"id": "mp-755984",
"created_at": "2022-09-04T14:39:33.076514Z",
"structure_string": "Na12 Mn4 O12\n1.0\n-4.384340 4.166432 -0.000015\n0.000033 -0.000005 10.882992\n4.318919 4.276572 0.000011\nNa Mn O\n12 4 12\ndirect\n0.907931 0.775869 0.045739 Na\n0.407922 0.724126 0.045740 Na\n0.592078 0.275868 0.954259 Na\n0.092077 0.224135 0.954256 Na\n0.857544 0.002710 0.353688 Na\n0.357536 0.497290 0.353681 Na\n0.642482 0.502718 0.646314 Na\n0.142461 0.997294 0.646307 Na\n0.983139 0.278134 0.506104 Na\n0.516857 0.778137 0.493895 Na\n0.483153 0.221859 0.506099 Na\n0.016854 0.721870 0.493899 Na\n0.667522 0.997249 0.835497 Mn\n0.167519 0.502750 0.835511 Mn\n0.832462 0.497248 0.164508 Mn\n0.332455 0.002746 0.164496 Mn\n0.606210 0.912275 0.111297 O\n0.893799 0.412280 0.888699 O\n0.106214 0.587722 0.111308 O\n0.393788 0.087721 0.888696 O\n0.680990 0.368388 0.300038 O\n0.819014 0.868393 0.699960 O\n0.180985 0.131608 0.300038 O\n0.319018 0.631613 0.699959 O\n0.691503 0.627301 0.305273 O\n0.808490 0.127300 0.694735 O\n0.191502 0.872693 0.305266 O\n0.308494 0.372701 0.694737 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.855348965688923,
"density_atomic": 0.0700193750493453,
"volume": 399.88931606812173,
"volume_molar": 8.60067767779414,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -161.35446563,
"energy_per_atom": -5.762659486785714,
"energy_above_hull": null,
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"energy_uncorrected": -146.43846563,
"band_gap": 1.2644999999999995,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.931000Z",
"spacegroup": 14
},
{
"id": "mp-720849",
"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -499.44715272,
"band_gap": 2.4515,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-1234228",
"created_at": "2022-09-04T14:39:33.552373Z",
"structure_string": "Dy6 Mg1 Sb10 O24\n1.0\n-5.365272 5.399169 5.399169\n5.512768 -5.320116 5.470994\n5.512768 5.470994 -5.320116\nDy Mg Sb O\n6 1 10 24\ndirect\n0.750363 0.258546 0.509601 Dy\n0.750363 0.509601 0.258546 Dy\n0.504782 0.266871 0.752905 Dy\n0.504782 0.752905 0.266871 Dy\n0.268394 0.758192 0.512817 Dy\n0.268394 0.512817 0.758192 Dy\n0.673019 0.698965 0.698965 Mg\n0.524345 0.011823 0.011823 Sb\n0.271676 0.993995 0.282340 Sb\n0.271676 0.282340 0.993995 Sb\n0.753846 0.052310 0.761019 Sb\n0.753846 0.761019 0.052310 Sb\n0.998977 0.529299 0.004010 Sb\n0.998977 0.004010 0.529299 Sb\n0.422447 0.420388 0.420388 Sb\n0.989683 0.284074 0.284074 Sb\n0.032042 0.731411 0.731411 Sb\n0.470047 0.993252 0.198212 O\n0.470047 0.198212 0.993252 O\n0.705797 0.523255 0.006228 O\n0.705797 0.006228 0.523255 O\n0.783837 0.296020 0.296020 O\n0.484442 0.487390 0.192581 O\n0.484442 0.192581 0.487390 O\n0.515245 0.714653 0.011083 O\n0.515245 0.011083 0.714653 O\n0.683309 0.507911 0.507911 O\n0.789207 0.310669 0.795500 O\n0.789207 0.795500 0.310669 O\n0.195535 0.481949 0.998102 O\n0.195535 0.998102 0.481949 O\n0.478426 0.670180 0.484667 O\n0.478426 0.484667 0.670180 O\n0.980980 0.471498 0.188810 O\n0.980980 0.188810 0.471498 O\n0.291216 0.795853 0.299494 O\n0.291216 0.299494 0.795853 O\n0.181646 0.492948 0.492948 O\n0.003795 0.702323 0.506151 O\n0.003795 0.506151 0.702323 O\n0.291359 0.803421 0.803421 O\n",
"nsites": 41,
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"elements": [
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"Sb",
"O"
],
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"density": 6.633037769596418,
"density_atomic": 0.06296876048062615,
"volume": 651.1165169372301,
"volume_molar": 9.563695893065669,
"formula_full": "Dy6 Mg1 Sb10 O24",
"formula_reduced": "Dy6Mg(Sb5O12)2",
"formula_anonymous": "AB6C10D24",
"energy": -294.01352972,
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"updated_at": "2021-11-28T01:34:27.172000Z",
"spacegroup": 8
}
]
}