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{
"id": "mp-754840",
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"structure_string": "Ta2 As2 O8\n1.0\n5.578090 0.000000 0.000000\n0.000000 5.127199 0.000000\n0.000000 1.080466 5.610250\nTa As O\n2 2 8\ndirect\n0.341050 0.503631 0.487098 Ta\n0.658950 0.503631 0.987098 Ta\n0.178569 0.050831 0.075133 As\n0.821431 0.050831 0.575133 As\n0.867819 0.788789 0.843792 O\n0.400748 0.661444 0.763208 O\n0.616054 0.269537 0.708153 O\n0.088321 0.253909 0.607666 O\n0.132181 0.788789 0.343792 O\n0.599252 0.661444 0.263208 O\n0.383946 0.269537 0.208153 O\n0.911679 0.253909 0.107666 O\n",
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{
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"structure_string": "Sc2 Cu4 O8\n1.0\n-2.817522 2.817522 5.497120\n2.817522 -2.817522 5.497120\n2.817522 2.817522 -5.497120\nSc Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.250000 0.500000 Sc\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.118877 0.392157 0.273280 O\n0.631123 0.404404 0.773280 O\n0.154404 0.881123 0.273280 O\n0.607843 0.881123 0.726720 O\n0.118877 0.845596 0.726720 O\n0.631123 0.857843 0.226720 O\n0.595596 0.368877 0.226720 O\n0.142157 0.368877 0.773280 O\n",
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{
"id": "mp-754842",
"created_at": "2022-09-04T14:41:14.690613Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n5.213015 0.000000 0.000000\n0.000000 5.084732 0.000000\n0.000000 5.049445 6.731599\nLi Fe Si O\n2 2 2 8\ndirect\n0.681088 0.508325 0.002959 Li\n0.318912 0.508325 0.502959 Li\n0.322115 0.009591 0.004943 Fe\n0.677885 0.009591 0.504943 Fe\n0.814623 0.761476 0.252785 Si\n0.185377 0.761476 0.752785 Si\n0.663993 0.841955 0.055874 O\n0.123735 0.714573 0.239406 O\n0.761678 0.069829 0.264315 O\n0.683396 0.429340 0.449912 O\n0.336007 0.841955 0.555874 O\n0.876265 0.714573 0.739406 O\n0.238322 0.069829 0.764315 O\n0.316604 0.429340 0.949912 O\n",
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"volume": 178.4330419262904,
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"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
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"spacegroup": 7
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{
"id": "mp-754843",
"created_at": "2022-09-04T14:45:06.831575Z",
"structure_string": "Na2 Ti2 O5\n1.0\n1.832852 5.958610 0.000000\n-1.832852 5.958610 0.000000\n0.000000 0.907891 5.751963\nNa Ti O\n2 2 5\ndirect\n0.400066 0.400066 0.354529 Na\n0.599934 0.599934 0.645471 Na\n0.854800 0.854800 0.900513 Ti\n0.145200 0.145200 0.099487 Ti\n0.875440 0.875440 0.600677 O\n0.320913 0.320913 0.012953 O\n0.679087 0.679087 0.987047 O\n0.124560 0.124560 0.399323 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Na2 Ti2 O5",
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"spacegroup": 12
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{
"id": "mp-754844",
"created_at": "2022-09-04T14:39:28.344107Z",
"structure_string": "Na4 Ir2 O6\n1.0\n4.793176 2.771483 0.000000\n-4.793176 2.771483 0.000000\n0.000000 1.875563 5.318736\nNa Ir O\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.161304 0.838696 0.500000 Na\n0.838696 0.161304 0.500000 Na\n0.333130 0.666870 0.000000 Ir\n0.666870 0.333130 0.000000 Ir\n0.560011 0.930978 0.203976 O\n0.930978 0.560011 0.203976 O\n0.439989 0.069022 0.796024 O\n0.069022 0.439989 0.796024 O\n0.700511 0.700511 0.793759 O\n0.299489 0.299489 0.206241 O\n",
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"density": 6.726152557904139,
"density_atomic": 0.08491945944514025,
"volume": 141.3103672398227,
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"formula_full": "Na4 Ir2 O6",
"formula_reduced": "Na2IrO3",
"formula_anonymous": "AB2C3",
"energy": -71.23827303,
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"updated_at": "2021-11-28T01:34:27.935000Z",
"spacegroup": 12
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{
"id": "mp-754845",
"created_at": "2022-09-04T14:41:58.465396Z",
"structure_string": "La3 Ti2 N3 O4\n1.0\n-1.953208 2.001701 10.378735\n1.953208 -2.001701 10.378735\n1.953208 2.001701 -10.378735\nLa Ti N O\n3 2 3 4\ndirect\n0.500000 0.500000 0.000000 La\n0.681991 0.681991 0.000000 La\n0.318009 0.318009 0.000000 La\n0.906755 0.906755 0.000000 Ti\n0.093245 0.093245 0.000000 Ti\n0.000000 0.000000 0.000000 N\n0.398630 0.898630 0.500000 N\n0.601370 0.101370 0.500000 N\n0.102484 0.602484 0.500000 O\n0.795034 0.795034 0.000000 O\n0.204966 0.204966 0.000000 O\n0.897516 0.397516 0.500000 O\n",
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"volume": 162.31255537432975,
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"formula_full": "La3 Ti2 N3 O4",
"formula_reduced": "La3Ti2N3O4",
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"energy": -109.07830188,
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{
"id": "mp-754846",
"created_at": "2022-09-04T14:42:57.659569Z",
"structure_string": "Ce4 Nd4 O14\n1.0\n0.000000 5.552027 5.552027\n5.552027 0.000000 5.552027\n5.552027 5.552027 0.000000\nCe Nd O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Ce\n0.625000 0.125000 0.125000 Ce\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.625000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Nd\n0.625000 0.125000 0.625000 Nd\n0.125000 0.625000 0.625000 Nd\n0.027357 0.472643 0.472643 O\n0.777357 0.777357 0.222643 O\n0.777357 0.222643 0.222643 O\n0.472643 0.027357 0.472643 O\n0.027357 0.472643 0.027357 O\n0.027357 0.027357 0.472643 O\n0.750000 0.750000 0.750000 O\n0.222643 0.777357 0.222643 O\n0.222643 0.222643 0.777357 O\n0.500000 0.500000 0.500000 O\n0.777357 0.222643 0.777357 O\n0.472643 0.027357 0.027357 O\n0.472643 0.472643 0.027357 O\n0.222643 0.777357 0.777357 O\n",
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"elements": [
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{
"id": "mp-754847",
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"structure_string": "Fe6 O1 F11\n1.0\n3.418054 4.732549 0.000000\n-3.418054 4.732549 0.000000\n0.000000 2.563693 7.055753\nFe O F\n6 1 11\ndirect\n0.331095 0.331095 0.163208 Fe\n0.663636 0.663636 0.345715 Fe\n0.353675 0.353675 0.665645 Fe\n0.660562 0.660562 0.827997 Fe\n0.003006 0.003006 0.502624 Fe\n0.996606 0.996606 0.998175 Fe\n0.554711 0.554711 0.639015 O\n0.965848 0.363981 0.324863 F\n0.631334 0.041734 0.668628 F\n0.119571 0.119571 0.689833 F\n0.762406 0.762406 0.032398 F\n0.418522 0.418522 0.379323 F\n0.240807 0.240807 0.949535 F\n0.899344 0.899344 0.303877 F\n0.041734 0.631334 0.668628 F\n0.363981 0.965848 0.324863 F\n0.701236 0.291926 0.007836 F\n0.291926 0.701236 0.007836 F\n",
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{
"id": "mp-754848",
"created_at": "2022-09-04T14:39:20.816544Z",
"structure_string": "Na8 Sn4 O12\n1.0\n0.000000 4.651601 9.673888\n3.321735 0.000000 9.673888\n3.321735 4.651601 0.000000\nNa Sn O\n8 4 12\ndirect\n0.995192 0.995192 0.504808 Na\n0.421920 0.421920 0.578080 Na\n0.828080 0.828080 0.671920 Na\n0.254808 0.254808 0.745192 Na\n0.745192 0.745192 0.254808 Na\n0.671920 0.671920 0.828080 Na\n0.578080 0.578080 0.421920 Na\n0.504808 0.504808 0.995192 Na\n0.915739 0.915739 0.084261 Sn\n0.334261 0.334261 0.165739 Sn\n0.165739 0.165739 0.334261 Sn\n0.084261 0.084261 0.915739 Sn\n0.151863 0.664507 0.307197 O\n0.664507 0.151863 0.876432 O\n0.098137 0.585493 0.942803 O\n0.585493 0.098137 0.373568 O\n0.041549 0.458451 0.458451 O\n0.458451 0.041549 0.041549 O\n0.373568 0.942803 0.585493 O\n0.942803 0.373568 0.098137 O\n0.876432 0.307197 0.664507 O\n0.307197 0.876432 0.151863 O\n0.208451 0.791549 0.791549 O\n0.791549 0.208451 0.208451 O\n",
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{
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"structure_string": "Li1 V4 O5 F7\n1.0\n-5.184407 0.002543 0.009116\n2.572040 -4.709824 0.013423\n-0.064680 2.805492 8.540315\nLi V O F\n1 4 5 7\ndirect\n0.814433 0.618516 0.593085 Li\n0.981034 0.016553 0.006535 V\n0.748891 0.518769 0.237639 V\n0.503979 0.959539 0.503177 V\n0.211851 0.492527 0.740691 V\n0.841946 0.250883 0.672516 O\n0.829234 0.231602 0.082513 O\n0.785409 0.731725 0.122004 O\n0.675716 0.750958 0.426661 O\n0.265496 0.760524 0.627876 O\n0.725945 0.276591 0.385082 F\n0.683342 0.744590 0.815193 F\n0.361640 0.277188 0.580106 F\n0.323400 0.238171 0.175098 F\n0.228364 0.256863 0.876392 F\n0.174076 0.751383 0.328313 F\n0.178198 0.762729 0.924084 F\n",
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{
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"structure_string": "Na1 Ti1 S2\n1.0\n6.864482 -1.783326 0.000000\n6.864482 1.783326 0.000000\n6.401191 0.000000 3.053869\nNa Ti S\n1 1 2\ndirect\n0.166848 0.166848 0.166848 Na\n0.997641 0.997641 0.997641 Ti\n0.594886 0.594886 0.594886 S\n0.400626 0.400626 0.400626 S\n",
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{
"id": "mp-754851",
"created_at": "2022-09-04T14:41:33.413880Z",
"structure_string": "Li8 Co4 Sn4 O16\n1.0\n-3.160445 5.054586 0.000168\n-2.277079 -4.939602 -5.960114\n-5.437706 0.115263 5.960121\nLi Co Sn O\n8 4 4 16\ndirect\n0.374807 0.374818 0.125185 Li\n0.625192 0.125183 0.374820 Li\n0.874640 0.874656 0.625361 Li\n0.125360 0.625358 0.874655 Li\n0.250095 0.249999 0.749996 Li\n0.500003 0.999825 0.999823 Li\n0.749908 0.749997 0.249993 Li\n0.000001 0.500177 0.500176 Li\n0.875605 0.375617 0.124360 Co\n0.124381 0.124347 0.375631 Co\n0.375562 0.875579 0.624417 Co\n0.624416 0.624397 0.875600 Co\n0.249847 0.750004 0.250000 Sn\n0.499998 0.500078 0.500086 Sn\n0.750145 0.249975 0.750003 Sn\n0.999994 0.999921 0.999930 Sn\n0.875255 0.618184 0.367874 O\n0.124751 0.367865 0.618187 O\n0.375285 0.117703 0.867517 O\n0.624715 0.867520 0.117719 O\n0.875015 0.132118 0.881826 O\n0.124969 0.881823 0.132128 O\n0.374887 0.632477 0.382298 O\n0.625099 0.382281 0.632473 O\n0.250349 0.523286 0.023245 O\n0.500006 0.274063 0.274039 O\n0.749652 0.023262 0.523264 O\n0.000006 0.773962 0.773946 O\n0.000014 0.225931 0.225911 O\n0.250299 0.976746 0.476781 O\n0.500013 0.726051 0.726032 O\n0.749736 0.476795 0.976722 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.24993013521183,
"density_atomic": 0.09898394627481191,
"volume": 323.28474671193146,
"volume_molar": 6.08395703206312,
"formula_full": "Li8 Co4 Sn4 O16",
"formula_reduced": "Li2CoSnO4",
"formula_anonymous": "ABC2D4",
"energy": -201.71953607,
"energy_per_atom": -6.3037355021875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.17553607,
"band_gap": 1.0167000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.729000Z",
"spacegroup": 119
}
]
}