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{
"id": "mp-1102255",
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{
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},
{
"id": "mp-1194198",
"created_at": "2022-09-04T14:43:02.852930Z",
"structure_string": "La2 Fe10 H14\n1.0\n2.913026 -4.704695 0.000000\n2.913026 4.704695 0.000000\n0.000000 0.000000 8.271393\nLa Fe H\n2 10 14\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.250000 Fe\n0.500000 0.500000 0.750000 Fe\n0.500000 0.000000 0.267299 Fe\n0.000000 0.500000 0.232701 Fe\n0.500000 0.000000 0.732701 Fe\n0.000000 0.500000 0.767299 Fe\n0.662447 0.355606 0.500000 Fe\n0.337553 0.644394 0.500000 Fe\n0.355606 0.662447 0.000000 Fe\n0.644394 0.337553 0.000000 Fe\n0.156183 0.843817 0.250000 H\n0.843817 0.156183 0.250000 H\n0.843817 0.156183 0.750000 H\n0.156183 0.843817 0.750000 H\n0.407291 0.199496 0.151743 H\n0.592709 0.800504 0.151743 H\n0.199496 0.407291 0.348257 H\n0.800504 0.592709 0.348257 H\n0.592709 0.800504 0.848257 H\n0.407291 0.199496 0.848257 H\n0.800504 0.592709 0.651743 H\n0.199496 0.407291 0.651743 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n",
"nsites": 26,
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{
"id": "mp-1276702",
"created_at": "2022-09-04T14:42:39.796656Z",
"structure_string": "Li12 Fe4 O16\n1.0\n3.485842 4.142810 2.530779\n1.546582 -1.085703 -7.413611\n-5.036061 2.948670 -4.951132\nLi Fe O\n12 4 16\ndirect\n0.374630 0.875684 0.376846 Li\n0.627001 0.128086 0.628989 Li\n0.866592 0.367512 0.868646 Li\n0.118889 0.619731 0.121072 Li\n0.747561 0.748566 0.747940 Li\n0.993469 0.001228 0.995440 Li\n0.247908 0.248743 0.248093 Li\n0.502335 0.496062 0.500768 Li\n0.746026 0.248818 0.247731 Li\n0.991572 0.496034 0.500245 Li\n0.245737 0.748632 0.747474 Li\n0.500433 0.001410 0.995149 Li\n0.123725 0.125769 0.625131 Fe\n0.369721 0.371714 0.870987 Fe\n0.872526 0.874361 0.374322 Fe\n0.620808 0.622608 0.122383 Fe\n0.214730 0.990884 0.489457 O\n0.483640 0.249010 0.748061 O\n0.731434 0.507420 0.006119 O\n0.964275 0.749215 0.247650 O\n0.278563 0.507374 0.005832 O\n0.528950 0.749142 0.247623 O\n0.761875 0.990582 0.489463 O\n0.009790 0.248720 0.747752 O\n0.370050 0.600902 0.642495 O\n0.621091 0.853121 0.892426 O\n0.872717 0.104521 0.143945 O\n0.123771 0.354470 0.395980 O\n0.370052 0.143734 0.099639 O\n0.621000 0.393897 0.351391 O\n0.872366 0.645164 0.602531 O\n0.123365 0.896925 0.852835 O\n",
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"volume": 279.03966005247736,
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"formula_full": "Li12 Fe4 O16",
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{
"id": "mp-1080193",
"created_at": "2022-09-04T14:40:37.299866Z",
"structure_string": "Mo2 N4\n1.0\n4.348053 0.000000 0.000000\n0.000000 4.348053 0.000000\n0.000000 0.000000 2.767460\nMo N\n2 4\ndirect\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.888353 0.388353 0.500000 N\n0.111647 0.611647 0.500000 N\n0.388353 0.111647 0.500000 N\n0.611647 0.888353 0.500000 N\n",
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{
"id": "mp-764915",
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"structure_string": "Li5 Co5 Cu2 O12\n1.0\n-5.016369 -0.083680 -0.030383\n2.289444 4.464241 -0.030391\n0.849000 -1.363827 -9.407243\nLi Co Cu O\n5 5 2 12\ndirect\n0.825153 0.661788 0.491743 Li\n0.677594 0.844353 0.007173 Li\n0.338211 0.174846 0.008258 Li\n0.155648 0.322406 0.492828 Li\n0.081537 0.918467 0.250001 Li\n0.920182 0.079818 0.750000 Co\n0.000000 0.512342 0.007152 Co\n0.487658 0.000001 0.492849 Co\n0.586908 0.413092 0.750001 Co\n0.413746 0.586255 0.250000 Co\n0.745633 0.254368 0.250001 Cu\n0.254060 0.745940 0.750000 Cu\n0.830941 0.321570 0.625783 O\n0.940065 0.766236 0.860270 O\n0.693988 0.533342 0.132080 O\n0.678429 0.169058 0.874218 O\n0.466658 0.306011 0.367921 O\n0.749100 0.946256 0.365518 O\n0.569798 0.724079 0.644870 O\n0.233764 0.059936 0.639730 O\n0.341648 0.825530 0.115738 O\n0.275922 0.430205 0.855130 O\n0.053744 0.250902 0.134483 O\n0.174471 0.658353 0.384262 O\n",
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{
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{
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"structure_string": "Li4 Co2 O6\n1.0\n4.411251 2.481590 0.000000\n-4.411251 2.481590 0.000000\n0.000000 1.575650 4.779709\nLi Co O\n4 2 6\ndirect\n0.169593 0.830407 0.500000 Li\n0.839635 0.160365 0.500000 Li\n0.496284 0.503716 0.500000 Li\n0.334239 0.665761 0.000000 Li\n0.997580 0.002420 0.000000 Co\n0.672656 0.327344 0.000000 Co\n0.231805 0.218839 0.224772 O\n0.902910 0.597669 0.226662 O\n0.621660 0.936861 0.232952 O\n0.063139 0.378340 0.767048 O\n0.781161 0.768195 0.775228 O\n0.402331 0.097090 0.773338 O\n",
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{
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"structure_string": "Li9 Cr5 Si2 O16\n1.0\n11.549264 0.000000 0.000000\n0.000000 5.050630 0.000000\n0.000000 1.673960 4.784219\nLi Cr Si O\n9 5 2 16\ndirect\n0.382515 0.000000 0.000000 Li\n0.123920 0.000000 0.000000 Li\n0.257387 0.500000 0.000000 Li\n0.876080 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.617485 0.000000 0.000000 Li\n0.742613 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.259267 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.129932 0.500000 0.500000 Cr\n0.740733 0.000000 0.500000 Cr\n0.870068 0.500000 0.500000 Cr\n0.382984 0.500000 0.500000 Si\n0.617016 0.500000 0.500000 Si\n0.374588 0.722292 0.712294 O\n0.127740 0.758922 0.728437 O\n0.265167 0.730331 0.281363 O\n0.000000 0.739051 0.272397 O\n0.265167 0.269669 0.718637 O\n0.872260 0.758922 0.728437 O\n0.374588 0.277708 0.287706 O\n0.000000 0.260949 0.727603 O\n0.625412 0.722292 0.712294 O\n0.734833 0.730331 0.281363 O\n0.127740 0.241078 0.271563 O\n0.872260 0.241078 0.271563 O\n0.734833 0.269669 0.718637 O\n0.500000 0.706550 0.285952 O\n0.625412 0.277708 0.287706 O\n0.500000 0.293450 0.714048 O\n",
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{
"id": "mp-735029",
"created_at": "2022-09-04T14:40:29.369696Z",
"structure_string": "Ni2 H20 C4 N8 O12\n1.0\n3.497686 5.829213 0.000000\n-3.497686 5.829213 0.000000\n0.000000 3.557466 9.838062\nNi H C N O\n2 20 4 8 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.484807 0.149967 0.784636 H\n0.850033 0.515193 0.715364 H\n0.515193 0.850033 0.215364 H\n0.149967 0.484807 0.284636 H\n0.400572 0.827941 0.845966 H\n0.172059 0.599428 0.654034 H\n0.599428 0.172059 0.154034 H\n0.827941 0.400572 0.345966 H\n0.227874 0.032051 0.742457 H\n0.967949 0.772126 0.757543 H\n0.772126 0.967949 0.257543 H\n0.032051 0.227874 0.242457 H\n0.248454 0.556641 0.062710 H\n0.443359 0.751546 0.437290 H\n0.751546 0.443359 0.937290 H\n0.556641 0.248454 0.562710 H\n0.363053 0.686184 0.095006 H\n0.313816 0.636947 0.404994 H\n0.636947 0.313816 0.904994 H\n0.686184 0.363053 0.595006 H\n0.273213 0.222057 0.968324 C\n0.777943 0.726787 0.531676 C\n0.726787 0.777943 0.031676 C\n0.222057 0.273213 0.468324 C\n0.341344 0.142884 0.849168 N\n0.857116 0.658656 0.650832 N\n0.658656 0.857116 0.150832 N\n0.142884 0.341344 0.349168 N\n0.268673 0.986129 0.837850 N\n0.013871 0.731327 0.662150 N\n0.731327 0.013871 0.162150 N\n0.986129 0.268673 0.337850 N\n0.118384 0.179202 0.059244 O\n0.820798 0.881616 0.440756 O\n0.881616 0.820798 0.940756 O\n0.179202 0.118384 0.559244 O\n0.369176 0.337701 0.979336 O\n0.662299 0.630824 0.520664 O\n0.630824 0.662299 0.020664 O\n0.337701 0.369176 0.479336 O\n0.212885 0.681214 0.110563 O\n0.318786 0.787115 0.389437 O\n0.787115 0.318786 0.889437 O\n0.681214 0.212885 0.610563 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Ni",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O",
"density": 2.0267075257745235,
"density_atomic": 0.1146641186807052,
"volume": 401.1717050570287,
"volume_molar": 5.251983645179631,
"formula_full": "Ni2 H20 C4 N8 O12",
"formula_reduced": "NiH10C2(N2O3)2",
"formula_anonymous": "AB2C4D6E10",
"energy": -285.45828085,
"energy_per_atom": -6.2056148010869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.24428085,
"band_gap": 4.1271,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.410000Z",
"spacegroup": 15
},
{
"id": "mp-1173939",
"created_at": "2022-09-04T14:39:47.620632Z",
"structure_string": "Li8 Mn4 O12\n1.0\n2.804803 0.189524 0.671652\n-0.726758 5.735899 1.348496\n-2.198958 -5.858099 10.872008\nLi Mn O\n8 4 12\ndirect\n0.000000 0.166673 0.333332 Li\n0.499999 0.666662 0.833336 Li\n0.000000 0.666659 0.333338 Li\n0.499998 0.166673 0.833329 Li\n0.498288 0.987371 0.488945 Li\n0.998287 0.487382 0.988940 Li\n0.501710 0.345951 0.177728 Li\n0.001709 0.845963 0.677722 Li\n0.000946 0.000912 0.993424 Mn\n0.499050 0.832423 0.173244 Mn\n0.500936 0.500925 0.493416 Mn\n0.999081 0.332408 0.673251 Mn\n0.502057 0.221495 0.004391 O\n0.002066 0.721481 0.504400 O\n0.997942 0.611838 0.162276 O\n0.497935 0.111853 0.662266 O\n0.000468 0.054425 0.161051 O\n0.500466 0.554444 0.661048 O\n0.499531 0.778907 0.005615 O\n0.999532 0.278894 0.505619 O\n0.499123 0.911801 0.321371 O\n0.999113 0.411804 0.821364 O\n0.500888 0.421527 0.345302 O\n0.000878 0.921530 0.845296 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7066537221847287,
"density_atomic": 0.11464985013918866,
"volume": 209.3330254759445,
"volume_molar": 5.252637271386682,
"formula_full": "Li8 Mn4 O12",
"formula_reduced": "Li2MnO3",
"formula_anonymous": "AB2C3",
"energy": -162.05109001,
"energy_per_atom": -6.7521287504166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.13509001,
"band_gap": 1.4382,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.821000Z",
"spacegroup": 12
}
]
}