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{
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"results": [
{
"id": "mp-754446",
"created_at": "2022-09-04T14:44:25.984212Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 4.307101 4.307101\n4.307101 0.000000 4.307101\n4.307101 4.307101 0.000000\nLi Mn F\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.125000 0.625000 Li\n0.125000 0.625000 0.625000 Li\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n0.864553 0.864553 0.406340 F\n0.864553 0.406340 0.864553 F\n0.864553 0.864553 0.864553 F\n0.406340 0.864553 0.864553 F\n0.843660 0.385447 0.385447 F\n0.385447 0.385447 0.385447 F\n0.385447 0.843660 0.385447 F\n0.385447 0.385447 0.843660 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
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"density": 3.009563097555036,
"density_atomic": 0.08760781971000609,
"volume": 159.80308660051034,
"volume_molar": 6.873976295648165,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.63450264,
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"updated_at": "2021-11-28T01:36:33.799000Z",
"spacegroup": 227
},
{
"id": "mp-758456",
"created_at": "2022-09-04T14:46:12.262368Z",
"structure_string": "Li2 Mn2 F6\n1.0\n1.530856 -4.945377 0.000000\n1.530856 4.945377 0.000000\n0.000000 0.000000 7.718202\nLi Mn F\n2 2 6\ndirect\n0.738529 0.261471 0.250000 Li\n0.261471 0.738529 0.750000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.894071 0.105929 0.750000 F\n0.635528 0.364472 0.576185 F\n0.635528 0.364472 0.923815 F\n0.364472 0.635528 0.423815 F\n0.364472 0.635528 0.076185 F\n0.105929 0.894071 0.250000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.378212916463923,
"density_atomic": 0.0855697214492832,
"volume": 116.86376712032371,
"volume_molar": 7.037700553424494,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.06377044,
"energy_per_atom": -6.3063770439999995,
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"updated_at": "2021-11-28T01:37:28.644000Z",
"spacegroup": 63
},
{
"id": "mp-772234",
"created_at": "2022-09-04T14:46:12.470145Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.702044 0.000000 0.000000\n-0.079417 8.685289 0.000000\n-0.023530 -0.238941 10.062657\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.259134 0.083907 0.122222 Na\n0.999300 0.252059 0.376699 Na\n0.998812 0.251676 0.873483 Na\n0.499508 0.748659 0.624559 Na\n0.253033 0.081337 0.623764 Li\n0.478100 0.268634 0.387630 Li\n0.481005 0.268567 0.881836 Li\n0.520240 0.733734 0.117645 Li\n0.978497 0.732679 0.114886 Li\n0.984662 0.736270 0.616312 Li\n0.745601 0.914362 0.374109 Li\n0.748760 0.912874 0.875300 Li\n0.746178 0.357666 0.112922 Mn\n0.744768 0.357325 0.611689 Mn\n0.245881 0.646491 0.386888 Mn\n0.248536 0.644353 0.889846 Mn\n0.254549 0.414627 0.148703 P\n0.248786 0.404749 0.647840 P\n0.744860 0.596918 0.351337 P\n0.749854 0.594084 0.854255 P\n0.748452 0.041161 0.132883 C\n0.756136 0.045226 0.635040 C\n0.258264 0.955107 0.370184 C\n0.256779 0.948183 0.860490 C\n0.277398 0.101151 0.352323 O\n0.274869 0.095301 0.844507 O\n0.751562 0.087990 0.011170 O\n0.750417 0.088622 0.512401 O\n0.743985 0.141266 0.231141 O\n0.737833 0.146177 0.731857 O\n0.063122 0.323343 0.106946 O\n0.432034 0.321976 0.089581 O\n0.062670 0.303410 0.612179 O\n0.429356 0.313754 0.590777 O\n0.270391 0.420556 0.303624 O\n0.734282 0.429374 0.402948 O\n0.269859 0.419887 0.802616 O\n0.733672 0.427262 0.905586 O\n0.253307 0.584186 0.100930 O\n0.752069 0.585689 0.195535 O\n0.233573 0.570020 0.593264 O\n0.765286 0.581880 0.699380 O\n0.563940 0.696463 0.394483 O\n0.930238 0.687683 0.404985 O\n0.568290 0.695603 0.895711 O\n0.933397 0.683882 0.911956 O\n0.244810 0.859832 0.268298 O\n0.241801 0.856553 0.756435 O\n0.251131 0.902184 0.490228 O\n0.252744 0.889031 0.977678 O\n0.749402 0.894983 0.158790 O\n0.778868 0.901289 0.664143 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.798546728319229,
"density_atomic": 0.08877672617801093,
"volume": 585.7391034642575,
"volume_molar": 6.783467941726851,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.56618428,
"energy_per_atom": -7.280118928461539,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -352.65818428,
"band_gap": 3.5433,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.282000Z",
"spacegroup": 1
},
{
"id": "mp-755782",
"created_at": "2022-09-04T14:43:01.931289Z",
"structure_string": "Na2 Co4 O6\n1.0\n2.966846 -5.127245 0.000000\n2.966846 5.127245 0.000000\n0.000000 0.000000 5.161134\nNa Co O\n2 4 6\ndirect\n0.326959 0.326959 0.995271 Na\n0.673041 0.673041 0.495271 Na\n0.994402 0.329215 0.507884 Co\n0.670785 0.005598 0.007884 Co\n0.329215 0.994402 0.507884 Co\n0.005598 0.670785 0.007884 Co\n0.663321 0.050629 0.389989 O\n0.949371 0.336679 0.889989 O\n0.281310 0.281310 0.469882 O\n0.718690 0.718690 0.969882 O\n0.050629 0.663321 0.389989 O\n0.336679 0.949371 0.889989 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.994403212251646,
"density_atomic": 0.07642352073755662,
"volume": 157.0197222555185,
"volume_molar": 7.87995724599031,
"formula_full": "Na2 Co4 O6",
"formula_reduced": "NaCo2O3",
"formula_anonymous": "AB2C3",
"energy": -76.95631617000001,
"energy_per_atom": -6.413026347500001,
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"energy_uncorrected": -66.28231617,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0,
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"updated_at": "2021-11-28T01:36:02.542000Z",
"spacegroup": 36
},
{
"id": "mp-759802",
"created_at": "2022-09-04T14:47:54.945523Z",
"structure_string": "Li8 Co10 O24\n1.0\n8.426347 0.000000 0.000000\n0.000000 4.912856 0.000000\n0.000000 1.638873 9.831417\nLi Co O\n8 10 24\ndirect\n0.246830 0.259446 0.999158 Li\n0.395052 0.011864 0.234751 Li\n0.746369 0.995296 0.233727 Li\n0.246369 0.004704 0.766273 Li\n0.895052 0.988136 0.765249 Li\n0.746830 0.740554 0.000842 Li\n0.921510 0.506965 0.235734 Li\n0.421510 0.493035 0.764266 Li\n0.415752 0.248433 0.496931 Co\n0.082046 0.251559 0.498323 Co\n0.747133 0.251487 0.500621 Co\n0.923536 0.244540 0.997171 Co\n0.584583 0.253698 0.999157 Co\n0.915752 0.751567 0.503069 Co\n0.582046 0.748441 0.501677 Co\n0.247133 0.748513 0.499379 Co\n0.423536 0.755460 0.002829 Co\n0.084583 0.746302 0.000843 Co\n0.909826 0.119660 0.400251 O\n0.251098 0.109582 0.399757 O\n0.581813 0.109516 0.399592 O\n0.759536 0.149848 0.898699 O\n0.081813 0.890484 0.600408 O\n0.751098 0.890418 0.600243 O\n0.409826 0.880340 0.599749 O\n0.071140 0.097997 0.889480 O\n0.436178 0.109155 0.893015 O\n0.936178 0.890845 0.106985 O\n0.571140 0.902003 0.110520 O\n0.259536 0.850152 0.101301 O\n0.414004 0.616147 0.401952 O\n0.754440 0.621583 0.399651 O\n0.079816 0.617698 0.403304 O\n0.257601 0.647449 0.893570 O\n0.579816 0.382302 0.596696 O\n0.254440 0.378417 0.600349 O\n0.914004 0.383853 0.598048 O\n0.566874 0.612191 0.897297 O\n0.938430 0.612033 0.898134 O\n0.438430 0.387967 0.101866 O\n0.066874 0.387809 0.102703 O\n0.757601 0.352551 0.106430 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.197684459528205,
"density_atomic": 0.103195271727941,
"volume": 406.9953913269084,
"volume_molar": 5.835675083909347,
"formula_full": "Li8 Co10 O24",
"formula_reduced": "Li4Co5O12",
"formula_anonymous": "A4B5C12",
"energy": -266.34155069,
"energy_per_atom": -6.341465492619048,
"energy_above_hull": null,
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"energy_uncorrected": -233.47355069,
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"updated_at": "2021-11-28T01:38:18.868000Z",
"spacegroup": 4
},
{
"id": "mp-768550",
"created_at": "2022-09-04T14:47:45.017001Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.308381 0.000000 0.000000\n-4.056544 -7.254395 0.000000\n-4.109544 2.128349 -7.666719\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.605323 0.682190 0.870767 Li\n0.944903 0.269944 0.862582 Li\n0.632240 0.439641 0.375034 Li\n0.818910 0.074616 0.143826 Li\n0.284556 0.146709 0.435350 Mn\n0.717557 0.853794 0.567516 Mn\n0.302300 0.664912 0.960568 V\n0.689052 0.346601 0.041536 V\n0.221070 0.264957 0.753371 P\n0.499610 0.963069 0.750128 P\n0.794539 0.550514 0.753255 P\n0.203504 0.458635 0.247781 P\n0.500517 0.033085 0.254861 P\n0.789900 0.742093 0.249520 P\n0.394059 0.224989 0.892930 O\n0.009011 0.140266 0.747674 O\n0.311055 0.481076 0.817764 O\n0.349486 0.828896 0.816695 O\n0.691729 0.152590 0.900832 O\n0.726481 0.524598 0.893126 O\n0.197238 0.223321 0.576304 O\n0.607448 0.865202 0.729266 O\n0.372290 0.998780 0.583942 O\n0.987746 0.524498 0.817817 O\n0.863925 0.756232 0.740490 O\n0.613564 0.402195 0.579748 O\n0.389493 0.607549 0.414103 O\n0.134463 0.249483 0.259154 O\n0.991396 0.456595 0.176364 O\n0.636857 0.006796 0.427469 O\n0.409058 0.143545 0.285074 O\n0.781553 0.752843 0.416732 O\n0.253652 0.479497 0.095066 O\n0.317623 0.837482 0.114339 O\n0.652794 0.158914 0.187224 O\n0.706904 0.524961 0.195144 O\n0.003830 0.877365 0.266435 O\n0.627374 0.785025 0.100816 O\n",
"nsites": 38,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density": 2.908432552842303,
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"volume": 462.09061573032193,
"volume_molar": 7.32309139948176,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -293.59091716,
"energy_per_atom": -7.726076767368421,
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"updated_at": "2021-11-28T01:38:21.268000Z",
"spacegroup": 1
},
{
"id": "mp-1191629",
"created_at": "2022-09-04T14:48:01.039159Z",
"structure_string": "Mo4 N4 O14\n1.0\n-7.259058 0.000000 0.000000\n1.924350 7.365016 0.000000\n-0.270162 -1.417412 -8.009116\nMo N O\n4 4 14\ndirect\n0.222246 0.077325 0.661010 Mo\n0.777754 0.922675 0.338990 Mo\n0.268331 0.303402 0.075784 Mo\n0.731669 0.696598 0.924216 Mo\n0.776738 0.474566 0.405456 N\n0.223262 0.525434 0.594544 N\n0.740908 0.064977 0.839464 N\n0.259092 0.935023 0.160536 N\n0.176455 0.252128 0.848533 O\n0.823545 0.747872 0.151467 O\n0.297311 0.922926 0.756154 O\n0.702689 0.077074 0.243846 O\n0.413754 0.184309 0.555712 O\n0.586246 0.815691 0.444288 O\n0.173100 0.464513 0.199561 O\n0.826900 0.535487 0.800439 O\n0.821766 0.935892 0.837981 O\n0.178234 0.064108 0.162019 O\n0.972203 0.091755 0.505460 O\n0.027797 0.908245 0.494540 O\n0.512881 0.364700 0.090534 O\n0.487119 0.635300 0.909466 O\n",
"nsites": 22,
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"elements": [
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"N",
"O"
],
"chemical_system": "Mo-N-O",
"density": 2.5741489220088862,
"density_atomic": 0.05137882120293938,
"volume": 428.1919959413429,
"volume_molar": 11.721056690291434,
"formula_full": "Mo4 N4 O14",
"formula_reduced": "Mo2N2O7",
"formula_anonymous": "A2B2C7",
"energy": -155.43990932,
"energy_per_atom": -7.0654504236363636,
"energy_above_hull": null,
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"band_gap": 1.3327,
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"updated_at": "2021-11-28T01:38:24.980000Z",
"spacegroup": 2
},
{
"id": "mp-27978",
"created_at": "2022-09-04T14:47:46.673385Z",
"structure_string": "Pu2 I6\n1.0\n2.122567 -7.901915 0.000000\n2.122567 7.901915 0.000000\n0.000000 0.000000 10.010618\nPu I\n2 6\ndirect\n0.260822 0.739178 0.250000 Pu\n0.739178 0.260822 0.750000 Pu\n0.657809 0.342191 0.431015 I\n0.342191 0.657809 0.568985 I\n0.095262 0.904738 0.750000 I\n0.904738 0.095262 0.250000 I\n0.657809 0.342191 0.068985 I\n0.342191 0.657809 0.931015 I\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.023823487648049445,
"volume": 335.8030578136196,
"volume_molar": 25.278166022400438,
"formula_full": "Pu2 I6",
"formula_reduced": "PuI3",
"formula_anonymous": "AB3",
"energy": -48.81906503,
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"updated_at": "2021-11-28T01:38:19.565000Z",
"spacegroup": 63
},
{
"id": "mp-505717",
"created_at": "2022-09-04T14:39:23.111979Z",
"structure_string": "Li2 V12 O26\n1.0\n1.881090 11.219191 0.000000\n-1.881090 11.219191 0.000000\n0.000000 4.227716 11.241397\nLi V O\n2 12 26\ndirect\n0.815296 0.815296 0.759842 Li\n0.184704 0.184704 0.240158 Li\n0.774960 0.774960 0.074527 V\n0.225040 0.225040 0.925473 V\n0.247974 0.247974 0.604706 V\n0.752026 0.752026 0.395294 V\n0.948157 0.948157 0.963502 V\n0.051843 0.051843 0.036498 V\n0.429291 0.429291 0.483130 V\n0.570709 0.570709 0.516870 V\n0.927300 0.927300 0.287013 V\n0.072700 0.072700 0.712987 V\n0.435800 0.435800 0.773954 V\n0.564200 0.564200 0.226046 V\n0.752856 0.752856 0.927103 O\n0.247144 0.247144 0.072897 O\n0.248542 0.248542 0.437522 O\n0.751458 0.751458 0.562478 O\n0.938826 0.938826 0.443406 O\n0.061174 0.061174 0.556594 O\n0.446870 0.446870 0.933662 O\n0.553130 0.553130 0.066338 O\n0.957841 0.957841 0.786926 O\n0.042159 0.042159 0.213074 O\n0.449510 0.449510 0.304111 O\n0.550490 0.550490 0.695889 O\n0.749149 0.749149 0.248446 O\n0.250851 0.250851 0.751554 O\n0.855157 0.855157 0.026351 O\n0.144843 0.144843 0.973649 O\n0.349295 0.349295 0.547916 O\n0.650705 0.650705 0.452084 O\n0.846880 0.846880 0.327785 O\n0.153120 0.153120 0.672215 O\n0.356459 0.356459 0.806272 O\n0.643541 0.643541 0.193728 O\n0.955657 0.955657 0.110148 O\n0.044343 0.044343 0.889852 O\n0.458070 0.458070 0.601883 O\n0.541930 0.541930 0.398117 O\n",
"nsites": 40,
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"elements": [
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"V",
"O"
],
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"density": 3.6437368932303107,
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"volume": 474.4838092358581,
"volume_molar": 7.143520718898314,
"formula_full": "Li2 V12 O26",
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}