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{
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{
"id": "mp-780157",
"created_at": "2022-09-04T14:43:06.137875Z",
"structure_string": "Li2 Fe2 H24 S4 O28\n1.0\n11.895358 0.000000 0.000000\n0.000000 6.025157 0.000000\n0.000000 2.429590 8.655589\nLi Fe H S O\n2 2 24 4 28\ndirect\n0.105439 0.648108 0.351600 Li\n0.605439 0.351892 0.648400 Li\n0.000345 0.996692 0.753038 Fe\n0.500345 0.003308 0.246962 Fe\n0.066499 0.331974 0.861556 H\n0.856172 0.651609 0.784430 H\n0.401809 0.063288 0.967083 H\n0.635446 0.093049 0.000461 H\n0.309498 0.994823 0.105284 H\n0.102178 0.663039 0.963932 H\n0.602178 0.336961 0.036068 H\n0.809498 0.005177 0.894716 H\n0.135446 0.906951 0.999539 H\n0.901809 0.936712 0.032917 H\n0.356172 0.348391 0.215570 H\n0.566499 0.668026 0.138444 H\n0.443856 0.341488 0.356507 H\n0.647897 0.657841 0.287286 H\n0.092329 0.069649 0.471713 H\n0.868192 0.090320 0.507309 H\n0.190907 0.990458 0.600110 H\n0.408722 0.667547 0.461627 H\n0.908722 0.332453 0.538373 H\n0.690907 0.009542 0.399890 H\n0.368192 0.909680 0.492691 H\n0.592329 0.930351 0.528287 H\n0.147897 0.342159 0.712714 H\n0.943856 0.658512 0.643493 H\n0.635768 0.736636 0.830654 S\n0.135768 0.263364 0.169346 S\n0.863563 0.731063 0.356261 S\n0.363563 0.268937 0.643739 S\n0.071179 0.295358 0.758394 O\n0.420232 0.219375 0.794713 O\n0.890518 0.021819 0.920465 O\n0.730680 0.585043 0.810031 O\n0.676824 0.968669 0.843976 O\n0.113644 0.833771 0.917192 O\n0.075104 0.384850 0.024525 O\n0.575104 0.615150 0.975475 O\n0.613644 0.166229 0.082808 O\n0.176824 0.031331 0.156024 O\n0.230680 0.414957 0.189969 O\n0.390518 0.978181 0.079535 O\n0.435410 0.303238 0.254675 O\n0.059686 0.229056 0.304002 O\n0.920232 0.780625 0.205287 O\n0.571179 0.704642 0.241606 O\n0.608999 0.032158 0.420448 O\n0.766414 0.570902 0.371287 O\n0.824827 0.945724 0.393281 O\n0.388545 0.831500 0.410158 O\n0.453561 0.386703 0.527141 O\n0.953561 0.613297 0.472859 O\n0.888545 0.168500 0.589842 O\n0.324827 0.054276 0.606719 O\n0.266414 0.429098 0.628713 O\n0.108999 0.967842 0.579552 O\n0.559686 0.770944 0.695998 O\n0.935410 0.696762 0.745325 O\n",
"nsites": 60,
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"elements": [
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"H",
"S",
"O"
],
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"density": 1.9433304357870975,
"density_atomic": 0.0967183188591756,
"volume": 620.3581773103559,
"volume_molar": 6.226473775633337,
"formula_full": "Li2 Fe2 H24 S4 O28",
"formula_reduced": "LiFeH12(SO7)2",
"formula_anonymous": "ABC2D12E14",
"energy": -348.66963301,
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"band_gap": 2.3468,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.217000Z",
"spacegroup": 4
},
{
"id": "mp-1175801",
"created_at": "2022-09-04T14:40:09.906355Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.861216 0.000000 0.000000\n0.278351 5.897239 0.000000\n2.859243 0.079157 8.146322\nLi Mn Co O\n9 2 5 16\ndirect\n0.869050 0.259082 0.266481 Li\n0.000000 0.000000 0.500000 Li\n0.359927 0.258609 0.266970 Li\n0.500000 0.000000 0.500000 Li\n0.640073 0.741391 0.733030 Li\n0.130950 0.740918 0.733519 Li\n0.254493 0.501864 0.993840 Li\n0.745507 0.498136 0.006160 Li\n0.000000 0.500000 0.500000 Li\n0.750144 0.998414 0.997397 Mn\n0.249856 0.001586 0.002603 Mn\n0.873005 0.744494 0.255209 Co\n0.126995 0.255506 0.744791 Co\n0.361757 0.741794 0.258778 Co\n0.500000 0.500000 0.500000 Co\n0.638243 0.258206 0.741222 Co\n0.643860 0.980982 0.232347 O\n0.736218 0.726964 0.482685 O\n0.145829 0.996831 0.239957 O\n0.267915 0.743326 0.486563 O\n0.404496 0.494809 0.739265 O\n0.884435 0.478912 0.759660 O\n0.993100 0.220099 0.994316 O\n0.496487 0.222071 0.992297 O\n0.115565 0.521088 0.240340 O\n0.263782 0.273036 0.517315 O\n0.595504 0.505191 0.260735 O\n0.732085 0.256674 0.513437 O\n0.854171 0.003169 0.760043 O\n0.356140 0.019018 0.767653 O\n0.503513 0.777929 0.007703 O\n0.006900 0.779901 0.005684 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.263735415148141,
"density_atomic": 0.113645423243141,
"volume": 281.5775513593447,
"volume_molar": 5.299061403569072,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.60848966,
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"updated_at": "2021-11-28T01:34:49.383000Z",
"spacegroup": 2
},
{
"id": "mp-1046779",
"created_at": "2022-09-04T14:42:03.448208Z",
"structure_string": "Sr4 Al2 Ga2 Co4 O14\n1.0\n5.409798 0.000000 0.000000\n-0.022407 5.623824 0.000000\n-2.687459 -2.776335 11.166277\nSr Al Ga Co O\n4 2 2 4 14\ndirect\n0.149344 0.170676 0.298798 Sr\n0.850807 0.826952 0.700601 Sr\n0.649949 0.625110 0.299810 Sr\n0.348966 0.371426 0.699441 Sr\n0.508231 0.498718 0.003283 Al\n0.005664 0.004374 0.001886 Al\n0.215951 0.820179 0.500397 Ga\n0.715926 0.176087 0.497486 Ga\n0.439331 0.943559 0.869481 Co\n0.068053 0.568045 0.126757 Co\n0.946791 0.441288 0.884904 Co\n0.570995 0.056706 0.134639 Co\n0.873416 0.228176 0.106600 O\n0.867488 0.872229 0.499849 O\n0.375928 0.375204 0.107229 O\n0.852406 0.373302 0.647602 O\n0.625701 0.283511 0.886100 O\n0.120028 0.106768 0.885255 O\n0.367378 0.123728 0.499627 O\n0.264690 0.611606 0.895519 O\n0.767293 0.778407 0.895759 O\n0.352976 0.785000 0.656176 O\n0.199289 0.627670 0.347271 O\n0.696430 0.212235 0.342695 O\n0.728921 0.725805 0.117282 O\n0.228718 0.890569 0.115343 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Al",
"Ga",
"Co",
"O"
],
"chemical_system": "Al-Co-Ga-O-Sr",
"density": 4.905625679440461,
"density_atomic": 0.07653360684325307,
"volume": 339.7200402857019,
"volume_molar": 7.868622698436028,
"formula_full": "Sr4 Al2 Ga2 Co4 O14",
"formula_reduced": "Sr2AlGaCo2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -179.91125162000003,
"energy_per_atom": -6.919663523846155,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:37.001000Z",
"spacegroup": 1
},
{
"id": "mp-1246701",
"created_at": "2022-09-04T14:46:17.961896Z",
"structure_string": "Mg2 Ti2 Mn2 S8\n1.0\n6.234120 -0.000229 3.599230\n2.018238 6.047257 3.702815\n-0.100701 0.055375 7.373258\nMg Ti Mn S\n2 2 2 8\ndirect\n0.879635 0.870603 0.870397 Mg\n0.120414 0.129361 0.129514 Mg\n0.500062 0.500072 0.499874 Ti\n0.000003 0.499973 0.499871 Ti\n0.499939 0.499909 0.000049 Mn\n0.499875 0.000187 0.500387 Mn\n0.744211 0.733814 0.733987 S\n0.255153 0.265820 0.723805 S\n0.255186 0.723850 0.265677 S\n0.711971 0.266049 0.266011 S\n0.744822 0.276126 0.734211 S\n0.288041 0.733957 0.733915 S\n0.255892 0.265975 0.266169 S\n0.744801 0.734299 0.276133 S\n",
"nsites": 14,
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"elements": [
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"Ti",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Ti",
"density": 3.036684451210183,
"density_atomic": 0.05012780120960371,
"volume": 279.2861378750803,
"volume_molar": 12.013574532860721,
"formula_full": "Mg2 Ti2 Mn2 S8",
"formula_reduced": "MgTiMnS4",
"formula_anonymous": "ABCD4",
"energy": -89.33525926,
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"energy_uncorrected": -85.31125926,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:28.216000Z",
"spacegroup": 74
},
{
"id": "mp-1188270",
"created_at": "2022-09-04T14:46:41.381203Z",
"structure_string": "Gd2 S3 O12\n1.0\n6.516542 -0.070405 -0.059983\n-1.896390 6.374034 -2.451337\n-0.005496 -0.109515 6.981306\nGd S O\n2 3 12\ndirect\n0.694789 0.338116 0.404207 Gd\n0.380764 0.204509 0.850965 Gd\n0.196210 0.242584 0.365527 S\n0.904975 0.380360 0.921292 S\n0.422309 0.809315 0.089082 S\n0.062698 0.395702 0.425663 O\n0.364547 0.312231 0.560997 O\n0.363019 0.318447 0.227694 O\n0.030064 0.221170 0.865606 O\n0.739008 0.312633 0.724878 O\n0.738607 0.314075 0.064081 O\n0.486071 0.613010 0.001169 O\n0.353093 0.882885 0.931008 O\n0.601310 0.981878 0.245760 O\n0.278047 0.932994 0.560076 O\n0.776188 0.771485 0.641246 O\n0.861799 0.770706 0.481450 O\n",
"nsites": 17,
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"elements": [
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"S",
"O"
],
"chemical_system": "Gd-O-S",
"density": 3.4836251914058787,
"density_atomic": 0.059175078955410416,
"volume": 287.2830978866937,
"volume_molar": 10.176819137897224,
"formula_full": "Gd2 S3 O12",
"formula_reduced": "Gd2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -128.60017069,
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"updated_at": "2021-11-28T01:37:47.374000Z",
"spacegroup": 1
},
{
"id": "mp-1041307",
"created_at": "2022-09-04T14:40:36.265288Z",
"structure_string": "Ho2 Zn2 W4 O12\n1.0\n5.507471 0.000000 0.000000\n0.000000 5.837335 0.000000\n0.000000 0.289374 7.873361\nHo Zn W O\n2 2 4 12\ndirect\n0.972522 0.321786 0.738980 Ho\n0.472522 0.678214 0.261020 Ho\n0.483683 0.700049 0.728780 Zn\n0.983683 0.299951 0.271220 Zn\n0.003118 0.767478 0.496015 W\n0.995169 0.764921 0.999572 W\n0.495169 0.235079 0.000428 W\n0.503118 0.232522 0.503985 W\n0.862156 0.770791 0.239558 O\n0.853103 0.090455 0.545648 O\n0.821522 0.064921 0.930624 O\n0.687938 0.555186 0.559423 O\n0.689253 0.548795 0.923974 O\n0.631524 0.294191 0.240649 O\n0.362156 0.229209 0.760442 O\n0.321522 0.935079 0.069376 O\n0.353103 0.909545 0.454352 O\n0.187938 0.444814 0.440577 O\n0.189253 0.451205 0.076026 O\n0.131524 0.705809 0.759351 O\n",
"nsites": 20,
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"volume": 253.12031455021327,
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"formula_full": "Ho2 Zn2 W4 O12",
"formula_reduced": "HoZn(WO3)2",
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"spacegroup": 4
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{
"id": "mp-1212340",
"created_at": "2022-09-04T14:40:39.170507Z",
"structure_string": "Ho4 Mn2 Ni2 O12\n1.0\n5.602540 0.000000 0.000000\n0.000000 5.259630 0.000000\n0.000000 5.161065 7.575012\nHo Mn Ni O\n4 2 2 12\ndirect\n0.070682 0.725638 0.753039 Ho\n0.929318 0.274362 0.246961 Ho\n0.570682 0.274362 0.746961 Ho\n0.429318 0.725638 0.253039 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.458421 0.870317 0.742304 O\n0.541579 0.129683 0.257696 O\n0.958421 0.129683 0.757696 O\n0.041579 0.870317 0.242304 O\n0.790898 0.753073 0.561588 O\n0.209102 0.246927 0.438412 O\n0.290898 0.246927 0.938412 O\n0.709102 0.753073 0.061588 O\n0.311531 0.649456 0.551874 O\n0.688469 0.350544 0.448126 O\n0.811531 0.350544 0.948126 O\n0.188469 0.649456 0.051874 O\n",
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],
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"volume": 223.2150561184645,
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"formula_full": "Ho4 Mn2 Ni2 O12",
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"formula_anonymous": "ABC2D6",
"energy": -164.86689644,
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"updated_at": "2021-11-28T01:35:06.516000Z",
"spacegroup": 14
},
{
"id": "mp-573010",
"created_at": "2022-09-04T14:42:14.255386Z",
"structure_string": "Mn2 As4 S8 N8 F48\n1.0\n10.605711 0.000000 0.000000\n0.000000 7.659813 0.000000\n0.000000 6.540171 14.258528\nMn As S N F\n2 4 8 8 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.242714 0.196342 0.613519 As\n0.742714 0.803658 0.886481 As\n0.757286 0.803658 0.386481 As\n0.257286 0.196342 0.113519 As\n0.199417 0.854086 0.449268 S\n0.435928 0.460765 0.315738 S\n0.564072 0.539235 0.684262 S\n0.800583 0.145914 0.550732 S\n0.300583 0.854086 0.949268 S\n0.699417 0.145914 0.050732 S\n0.935928 0.539235 0.184262 S\n0.064072 0.460765 0.815738 S\n0.325895 0.901435 0.458754 N\n0.174105 0.901435 0.958754 N\n0.674105 0.098565 0.541246 N\n0.480211 0.277975 0.378257 N\n0.980211 0.722025 0.121743 N\n0.519789 0.722025 0.621743 N\n0.019789 0.277975 0.878257 N\n0.825895 0.098565 0.041246 N\n0.075648 0.631830 0.845070 F\n0.117189 0.727752 0.535965 F\n0.694249 0.746147 0.003147 F\n0.106310 0.111211 0.087118 F\n0.400754 0.279201 0.139510 F\n0.507810 0.576874 0.221841 F\n0.332290 0.738494 0.890227 F\n0.301560 0.488845 0.270124 F\n0.393690 0.111211 0.587118 F\n0.403592 0.011909 0.904109 F\n0.492190 0.423126 0.778159 F\n0.575648 0.368170 0.654930 F\n0.599246 0.720799 0.860490 F\n0.832290 0.261506 0.609773 F\n0.198440 0.488845 0.770124 F\n0.311595 0.427104 0.575707 F\n0.596408 0.988091 0.095891 F\n0.382811 0.727752 0.035965 F\n0.682770 0.038575 0.851468 F\n0.188405 0.427104 0.075707 F\n0.317230 0.961425 0.148532 F\n0.099246 0.279201 0.639510 F\n0.893690 0.888789 0.912882 F\n0.801560 0.511155 0.229876 F\n0.799715 0.863100 0.772181 F\n0.007810 0.423126 0.278159 F\n0.200285 0.136900 0.227819 F\n0.182770 0.961425 0.648532 F\n0.698440 0.511155 0.729876 F\n0.992190 0.576874 0.721841 F\n0.305751 0.253853 0.996853 F\n0.700285 0.863100 0.272181 F\n0.667710 0.261506 0.109773 F\n0.903592 0.988091 0.595891 F\n0.617189 0.272248 0.964035 F\n0.299715 0.136900 0.727819 F\n0.606310 0.888789 0.412882 F\n0.194249 0.253853 0.496853 F\n0.688405 0.572896 0.424293 F\n0.424352 0.631830 0.345070 F\n0.167710 0.738494 0.390227 F\n0.900754 0.720799 0.360490 F\n0.817230 0.038575 0.351468 F\n0.805751 0.746147 0.503147 F\n0.811595 0.572896 0.924293 F\n0.882811 0.272248 0.464035 F\n0.096408 0.011909 0.404109 F\n0.924352 0.368170 0.154930 F\n",
"nsites": 70,
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"N",
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],
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"volume": 1158.3309182794087,
"volume_molar": 9.965188337912366,
"formula_full": "Mn2 As4 S8 N8 F48",
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{
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"structure_string": "Nd2 Ni4 O8\n1.0\n6.030677 0.000000 0.000000\n0.000000 0.000000 5.577913\n-3.015339 -5.771951 0.000000\nNd Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.687946 0.906737 0.375892 Ni\n0.312054 0.093263 0.624108 Ni\n0.812054 0.406737 0.624108 Ni\n0.187946 0.593263 0.375892 Ni\n0.146590 0.250000 0.793180 O\n0.853410 0.750000 0.206820 O\n0.353410 0.750000 0.206820 O\n0.646590 0.250000 0.793180 O\n0.666562 0.243108 0.333123 O\n0.333438 0.756892 0.666877 O\n0.833438 0.743108 0.666877 O\n0.166562 0.256892 0.333123 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.987384 0.000000 0.000000\n0.807964 6.447351 0.000000\n1.138167 0.504590 6.702032\nLi Mn Co O\n7 2 3 12\ndirect\n0.743236 0.741109 0.745171 Li\n0.752690 0.421365 0.085787 Li\n0.251834 0.908057 0.581691 Li\n0.247515 0.581694 0.911876 Li\n0.755386 0.089780 0.425665 Li\n0.252237 0.259363 0.248709 Li\n0.502532 0.500337 0.502102 Li\n0.000595 0.000425 0.999286 Mn\n0.498545 0.172826 0.827507 Mn\n0.999536 0.657042 0.344841 Co\n0.000203 0.338500 0.660946 Co\n0.501861 0.827772 0.172817 Co\n0.858954 0.727561 0.039909 O\n0.887029 0.393516 0.369516 O\n0.369060 0.891310 0.879197 O\n0.340448 0.558398 0.216701 O\n0.858895 0.068394 0.704827 O\n0.363761 0.208363 0.576812 O\n0.658967 0.787385 0.436351 O\n0.633652 0.436035 0.791879 O\n0.142650 0.934453 0.296340 O\n0.107936 0.604274 0.624180 O\n0.629153 0.121439 0.096291 O\n0.143325 0.270602 0.961598 O\n",
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}