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{
"id": "mp-756376",
"created_at": "2022-09-04T14:44:21.164441Z",
"structure_string": "Li3 Nb4 Zn1 O12\n1.0\n5.242938 0.000000 0.000000\n-0.007643 5.608347 0.000000\n-0.009993 -0.709770 7.647022\nLi Nb Zn O\n3 4 1 12\ndirect\n0.500096 0.943190 0.779838 Li\n0.501184 0.943985 0.277604 Li\n0.999609 0.439712 0.780369 Li\n0.502520 0.506671 0.988864 Nb\n0.498877 0.519855 0.498236 Nb\n0.998723 0.019336 0.495800 Nb\n0.004912 0.001629 0.990518 Nb\n0.998339 0.445111 0.274882 Zn\n0.816767 0.343368 0.543531 O\n0.631832 0.537495 0.236075 O\n0.681541 0.842650 0.542823 O\n0.877966 0.041967 0.236273 O\n0.804799 0.720449 0.919103 O\n0.319805 0.846888 0.043040 O\n0.693451 0.222305 0.918549 O\n0.125735 0.038381 0.737945 O\n0.176435 0.352773 0.046615 O\n0.374464 0.537871 0.738026 O\n0.304234 0.221092 0.418659 O\n0.188710 0.714178 0.413800 O\n",
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{
"id": "mp-756377",
"created_at": "2022-09-04T14:45:10.856826Z",
"structure_string": "Li3 Mn4 Fe1 O8\n1.0\n2.991575 5.430790 0.000000\n-2.991575 5.430790 0.000000\n0.000000 3.298023 4.998450\nLi Mn Fe O\n3 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Fe\n0.728676 0.728676 0.790814 O\n0.746060 0.261997 0.752801 O\n0.261997 0.746060 0.752801 O\n0.247932 0.247932 0.770910 O\n0.752068 0.752068 0.229090 O\n0.738003 0.253940 0.247199 O\n0.253940 0.738003 0.247199 O\n0.271324 0.271324 0.209186 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.33922288425746,
"density_atomic": 0.09851258833095847,
"volume": 162.41579143415782,
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"formula_full": "Li3 Mn4 Fe1 O8",
"formula_reduced": "Li3Mn4FeO8",
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"energy": -122.80945713,
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"updated_at": "2021-11-28T01:36:55.248000Z",
"spacegroup": 12
},
{
"id": "mp-756378",
"created_at": "2022-09-04T14:44:24.619950Z",
"structure_string": "Na8 Co4 O12\n1.0\n10.008365 0.000000 0.000000\n0.000000 4.955846 0.000000\n0.000000 0.456457 6.413418\nNa Co O\n8 4 12\ndirect\n0.729908 0.257199 0.857836 Na\n0.770092 0.257199 0.357836 Na\n0.399989 0.273357 0.885240 Na\n0.100011 0.273357 0.385240 Na\n0.899989 0.726643 0.614760 Na\n0.600011 0.726643 0.114760 Na\n0.229908 0.742801 0.642164 Na\n0.270092 0.742801 0.142164 Na\n0.034684 0.166005 0.841344 Co\n0.465316 0.166005 0.341344 Co\n0.534684 0.833995 0.658656 Co\n0.965316 0.833995 0.158656 Co\n0.549921 0.216305 0.592055 O\n0.950079 0.216305 0.092055 O\n0.916699 0.235662 0.642121 O\n0.583301 0.235662 0.142121 O\n0.187908 0.258093 0.736415 O\n0.312092 0.258093 0.236415 O\n0.687908 0.741907 0.763585 O\n0.812092 0.741907 0.263585 O\n0.416699 0.764338 0.857879 O\n0.083301 0.764338 0.357879 O\n0.049921 0.783695 0.907945 O\n0.450079 0.783695 0.407945 O\n",
"nsites": 24,
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"elements": [
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"volume": 318.1049918396717,
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"formula_full": "Na8 Co4 O12",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -133.03955586,
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"updated_at": "2021-11-28T01:36:33.975000Z",
"spacegroup": 14
},
{
"id": "mp-756379",
"created_at": "2022-09-04T14:47:23.749115Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.396106 -10.274692 0.000000\n3.396106 10.274692 0.000000\n0.000000 0.000000 3.252628\nFe O F\n6 1 11\ndirect\n0.987838 0.987838 0.500000 Fe\n0.527600 0.527600 0.000000 Fe\n0.665328 0.331890 0.500000 Fe\n0.833976 0.166017 0.000000 Fe\n0.166017 0.833976 0.000000 Fe\n0.331890 0.665328 0.500000 Fe\n0.685638 0.685638 0.500000 O\n0.964870 0.628532 0.500000 F\n0.305259 0.305259 0.500000 F\n0.592505 0.396137 0.000000 F\n0.732535 0.264415 0.000000 F\n0.072034 0.935291 0.000000 F\n0.369036 0.032271 0.500000 F\n0.628532 0.964870 0.500000 F\n0.935291 0.072034 0.000000 F\n0.264415 0.732535 0.000000 F\n0.396137 0.592505 0.000000 F\n0.032271 0.369036 0.500000 F\n",
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"elements": [
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],
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"density": 4.096970916954508,
"density_atomic": 0.07929723860691443,
"volume": 226.99403303598098,
"volume_molar": 7.594388992348709,
"formula_full": "Fe6 O1 F11",
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"updated_at": "2021-11-28T01:38:03.101000Z",
"spacegroup": 38
},
{
"id": "mp-756380",
"created_at": "2022-09-04T14:46:06.223011Z",
"structure_string": "Li4 Ti3 Mn3 W2 O16\n1.0\n6.150696 0.046955 -0.083196\n-3.034336 5.223477 -0.012796\n-0.132154 -0.099839 9.867682\nLi Ti Mn W O\n4 3 3 2 16\ndirect\n0.312830 0.657896 0.905222 Li\n0.003343 0.001160 0.984455 Li\n0.021066 0.009713 0.492603 Li\n0.651328 0.328174 0.408995 Li\n0.191867 0.852479 0.214665 Ti\n0.169145 0.341149 0.217253 Ti\n0.344862 0.189796 0.722925 Ti\n0.664519 0.825300 0.208334 Mn\n0.845702 0.659974 0.705114 Mn\n0.831942 0.170063 0.708328 Mn\n0.340965 0.671232 0.488678 W\n0.681315 0.340133 0.984692 W\n0.181448 0.835150 0.589143 O\n0.046756 0.521032 0.340349 O\n0.301080 0.651053 0.109876 O\n0.020404 0.006683 0.304045 O\n0.023828 0.010227 0.799004 O\n0.187654 0.347234 0.596249 O\n0.459076 0.962718 0.341312 O\n0.454003 0.494540 0.340468 O\n0.332269 0.163125 0.107235 O\n0.664254 0.829736 0.569054 O\n0.497810 0.467725 0.853818 O\n0.496444 0.040530 0.860493 O\n0.623148 0.308162 0.608061 O\n0.846274 0.658142 0.093262 O\n0.953962 0.474910 0.857490 O\n0.852711 0.182261 0.096716 O\n",
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],
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"volume": 318.3445831799545,
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"formula_full": "Li4 Ti3 Mn3 W2 O16",
"formula_reduced": "Li4Ti3Mn3(WO8)2",
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"updated_at": "2021-11-28T01:37:26.204000Z",
"spacegroup": 1
},
{
"id": "mp-756381",
"created_at": "2022-09-04T14:48:28.651438Z",
"structure_string": "Li1 Fe2 O3\n1.0\n3.033565 0.001653 0.001255\n-1.515349 2.609498 0.010873\n0.003105 0.032151 7.463504\nLi Fe O\n1 2 3\ndirect\n0.997071 0.000003 0.499687 Li\n0.665535 0.334028 0.820052 Fe\n0.330861 0.665676 0.180550 Fe\n0.981372 0.999634 0.998917 O\n0.341999 0.660049 0.679193 O\n0.683142 0.340609 0.321601 O\n",
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"volume": 59.09927157936057,
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"formula_full": "Li1 Fe2 O3",
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"updated_at": "2021-11-28T01:39:22.030000Z",
"spacegroup": 164
},
{
"id": "mp-756382",
"created_at": "2022-09-04T14:41:15.720799Z",
"structure_string": "Sr6 W2 O12\n1.0\n4.829145 -4.966730 0.000000\n4.829145 4.966730 0.000000\n-0.279089 0.000000 6.921789\nSr W O\n6 2 12\ndirect\n0.064670 0.252704 0.561862 Sr\n0.438138 0.935330 0.747296 Sr\n0.747296 0.438138 0.935330 Sr\n0.252704 0.561862 0.064670 Sr\n0.561862 0.064670 0.252704 Sr\n0.935330 0.747296 0.438138 Sr\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.067477 0.271038 0.940972 O\n0.059028 0.932523 0.728962 O\n0.453429 0.573420 0.771302 O\n0.728962 0.059028 0.932523 O\n0.228698 0.546571 0.426580 O\n0.426580 0.228698 0.546571 O\n0.573420 0.771302 0.453429 O\n0.771302 0.453429 0.573420 O\n0.271038 0.940972 0.067477 O\n0.546571 0.426580 0.228698 O\n0.940972 0.067477 0.271038 O\n0.932523 0.728962 0.059028 O\n",
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"formula_full": "Sr6 W2 O12",
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},
{
"id": "mp-756384",
"created_at": "2022-09-04T14:42:20.305225Z",
"structure_string": "Li3 Cr2 Fe5 O12\n1.0\n4.516739 2.556839 0.000000\n-4.516739 2.556839 0.000000\n0.000000 1.946955 9.846343\nLi Cr Fe O\n3 2 5 12\ndirect\n0.672381 0.833884 0.741220 Li\n0.166116 0.327619 0.258780 Li\n0.088427 0.911573 0.500000 Li\n0.753831 0.246169 0.500000 Cr\n0.248662 0.751338 0.000000 Cr\n0.919154 0.080846 0.000000 Fe\n0.001706 0.518248 0.744254 Fe\n0.481752 0.998294 0.255746 Fe\n0.581209 0.418791 0.000000 Fe\n0.426845 0.573155 0.500000 Fe\n0.870083 0.361739 0.112668 O\n0.948875 0.776806 0.889024 O\n0.715138 0.539867 0.602582 O\n0.638261 0.129917 0.887332 O\n0.460133 0.284862 0.397418 O\n0.770192 0.989779 0.385694 O\n0.223194 0.051125 0.110976 O\n0.531678 0.715861 0.110745 O\n0.394008 0.851512 0.612760 O\n0.010221 0.229808 0.614306 O\n0.284139 0.468322 0.889255 O\n0.148488 0.605992 0.387240 O\n",
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},
{
"id": "mp-756385",
"created_at": "2022-09-04T14:40:01.829855Z",
"structure_string": "Li3 V1 Co4 O8\n1.0\n2.998039 5.087847 0.000000\n-2.998039 5.087847 0.000000\n0.000000 3.537728 4.840603\nLi V Co O\n3 1 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.269651 0.269651 0.229886 O\n0.736201 0.256884 0.241957 O\n0.256884 0.736201 0.241957 O\n0.749714 0.749714 0.238857 O\n0.250286 0.250286 0.761143 O\n0.743116 0.263799 0.758043 O\n0.263799 0.743116 0.758043 O\n0.730349 0.730349 0.770114 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.896987273096763,
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"formula_full": "Li3 V1 Co4 O8",
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},
{
"id": "mp-756386",
"created_at": "2022-09-04T14:44:17.469544Z",
"structure_string": "Li3 Mn1 Fe4 O8\n1.0\n3.019670 5.162587 0.000000\n-3.019670 5.162587 0.000000\n0.000000 3.512464 4.904387\nLi Mn Fe O\n3 1 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.269796 0.269796 0.244368 O\n0.246742 0.746381 0.754321 O\n0.746381 0.246742 0.754321 O\n0.749297 0.749297 0.247465 O\n0.250703 0.250703 0.752535 O\n0.253619 0.753258 0.245679 O\n0.753258 0.253619 0.245679 O\n0.730204 0.730204 0.755632 O\n",
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{
"id": "mp-756387",
"created_at": "2022-09-04T14:47:23.389694Z",
"structure_string": "Fe6 O5 F7\n1.0\n4.743481 0.000000 0.000000\n0.129856 5.689844 0.000000\n0.088543 0.659221 7.832366\nFe O F\n6 5 7\ndirect\n0.562540 0.828355 0.657398 Fe\n0.513828 0.519456 0.012977 Fe\n0.489197 0.167207 0.335672 Fe\n0.969413 0.333361 0.686592 Fe\n0.991552 0.666052 0.320420 Fe\n0.978358 0.982998 0.987942 Fe\n0.801071 0.044080 0.754230 O\n0.802794 0.690551 0.108064 O\n0.691243 0.535675 0.775712 O\n0.694708 0.878944 0.425537 O\n0.308074 0.455781 0.237755 O\n0.803837 0.368903 0.439826 F\n0.696103 0.202411 0.106864 F\n0.295943 0.134274 0.565166 F\n0.308727 0.799756 0.888479 F\n0.202413 0.962809 0.233445 F\n0.184725 0.623460 0.565175 F\n0.205474 0.305926 0.898745 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.305101500366652,
"density_atomic": 0.0851494813249124,
"volume": 211.39294943343,
"volume_molar": 7.072433873109321,
"formula_full": "Fe6 O5 F7",
"formula_reduced": "Fe6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -126.52659767,
"energy_per_atom": -7.029255426111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.32159767,
"band_gap": 1.0872000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0000549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.204000Z",
"spacegroup": 1
},
{
"id": "mp-756388",
"created_at": "2022-09-04T14:41:22.367878Z",
"structure_string": "Li7 Ni5 O12\n1.0\n4.986747 0.147672 -0.108207\n2.309646 4.422102 0.108207\n-0.642334 1.025591 9.399063\nLi Ni O\n7 5 12\ndirect\n0.258543 0.258543 0.750000 Li\n0.176634 0.655304 0.510089 Li\n0.326455 0.836741 0.990544 Li\n0.655304 0.176634 0.989911 Li\n0.836741 0.326455 0.509456 Li\n0.745953 0.745953 0.250000 Li\n0.918776 0.918776 0.750000 Li\n0.075947 0.075947 0.250000 Ni\n0.003363 0.503955 0.995461 Ni\n0.503955 0.003363 0.504539 Ni\n0.413043 0.413043 0.250000 Ni\n0.585676 0.585676 0.750000 Ni\n0.938077 0.256201 0.873243 O\n0.256201 0.938077 0.626757 O\n0.159450 0.342076 0.374370 O\n0.342076 0.159450 0.125630 O\n0.301443 0.551324 0.867462 O\n0.551324 0.301443 0.632538 O\n0.422491 0.719063 0.358953 O\n0.719063 0.422491 0.141047 O\n0.651100 0.835456 0.880125 O\n0.835456 0.651100 0.619875 O\n0.754633 0.068297 0.369468 O\n0.068297 0.754633 0.130532 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.369917959056464,
"density_atomic": 0.11826496584876506,
"volume": 202.93414730014578,
"volume_molar": 5.092075000216884,
"formula_full": "Li7 Ni5 O12",
"formula_reduced": "Li7Ni5O12",
"formula_anonymous": "A5B7C12",
"energy": -137.7664808,
"energy_per_atom": -5.740270033333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.8174808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0011936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.631000Z",
"spacegroup": 5
}
]
}