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{
"id": "mp-1100595",
"created_at": "2022-09-04T14:40:57.550645Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.896412 0.000000 0.000000\n0.000000 9.803031 0.000000\n0.000000 1.608561 10.178097\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.261168 0.873106 Li\n0.500000 0.741208 0.620064 Li\n0.500000 0.256217 0.376272 Li\n0.000000 0.264114 0.603524 Li\n0.000000 0.733949 0.388238 Li\n0.000000 0.259193 0.129832 Li\n0.500000 0.734072 0.129527 Li\n0.000000 0.744920 0.874331 Li\n0.500000 0.503694 0.500104 Li\n0.000000 0.001391 0.999464 Mn\n0.000000 0.503436 0.742071 Mn\n0.000000 0.998368 0.501283 Co\n0.000000 0.492145 0.270828 Co\n0.500000 0.997370 0.252475 Co\n0.500000 0.500643 0.005096 Co\n0.500000 0.002434 0.747382 Co\n0.500000 0.115011 0.049907 O\n0.500000 0.612238 0.808773 O\n0.500000 0.117166 0.558348 O\n0.000000 0.104048 0.821770 O\n0.000000 0.615010 0.581342 O\n0.000000 0.106237 0.308274 O\n0.500000 0.620075 0.306045 O\n0.000000 0.617225 0.055557 O\n0.500000 0.387043 0.696143 O\n0.500000 0.882665 0.441226 O\n0.500000 0.384100 0.182579 O\n0.000000 0.377494 0.425869 O\n0.000000 0.899256 0.179478 O\n0.000000 0.390735 0.929496 O\n0.500000 0.886628 0.950477 O\n0.000000 0.890747 0.691117 O\n",
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{
"id": "mp-1177113",
"created_at": "2022-09-04T14:40:57.671142Z",
"structure_string": "Li5 Mg11 W12 O48\n1.0\n10.592189 0.000000 0.000000\n0.000000 5.246105 0.000000\n0.000000 0.024659 18.059987\nLi Mg W O\n5 11 12 48\ndirect\n0.000000 0.243836 0.297708 Li\n0.500000 0.253675 0.801444 Li\n0.000000 0.748234 0.197685 Li\n0.500000 0.755990 0.702815 Li\n0.000000 0.902089 0.754112 Li\n0.500000 0.095840 0.248185 Mg\n0.325377 0.259897 0.972095 Mg\n0.674623 0.259897 0.972095 Mg\n0.820219 0.247898 0.472690 Mg\n0.179781 0.247898 0.472690 Mg\n0.000000 0.397253 0.753748 Mg\n0.500000 0.595896 0.248621 Mg\n0.332065 0.753553 0.527816 Mg\n0.667935 0.753553 0.527816 Mg\n0.828305 0.739933 0.025084 Mg\n0.171695 0.739933 0.025084 Mg\n0.000000 0.203100 0.941287 W\n0.277031 0.224766 0.655497 W\n0.722969 0.224766 0.655497 W\n0.775526 0.278886 0.154276 W\n0.224474 0.278886 0.154276 W\n0.500000 0.291391 0.439843 W\n0.000000 0.712158 0.557787 W\n0.725295 0.723081 0.844364 W\n0.274705 0.723081 0.844364 W\n0.775790 0.782571 0.345613 W\n0.224210 0.782571 0.345613 W\n0.500000 0.793897 0.059240 W\n0.864576 0.062115 0.375118 O\n0.135424 0.062115 0.375118 O\n0.500000 0.062690 0.989023 O\n0.872419 0.085134 0.213575 O\n0.127581 0.085134 0.213575 O\n0.260735 0.077443 0.074156 O\n0.739265 0.077443 0.074156 O\n0.357915 0.079846 0.463475 O\n0.642085 0.079846 0.463475 O\n0.869286 0.155664 0.703120 O\n0.130714 0.155664 0.703120 O\n0.000000 0.159790 0.839753 O\n0.500000 0.340142 0.337334 O\n0.370098 0.348663 0.205856 O\n0.629902 0.348663 0.205856 O\n0.142113 0.415930 0.964654 O\n0.857887 0.415930 0.964654 O\n0.760655 0.422864 0.572623 O\n0.239345 0.422864 0.572623 O\n0.375039 0.420379 0.712490 O\n0.624961 0.420379 0.712490 O\n0.000000 0.431308 0.495164 O\n0.364349 0.443592 0.873270 O\n0.635651 0.443592 0.873270 O\n0.864297 0.559981 0.127393 O\n0.135703 0.559981 0.127393 O\n0.500000 0.560001 0.510246 O\n0.873638 0.586482 0.288805 O\n0.126362 0.586482 0.288805 O\n0.259587 0.580876 0.427051 O\n0.740413 0.580876 0.427051 O\n0.357518 0.583316 0.037765 O\n0.642482 0.583316 0.037765 O\n0.867999 0.644164 0.793593 O\n0.132001 0.644164 0.793593 O\n0.000000 0.634589 0.654459 O\n0.500000 0.842008 0.163017 O\n0.370801 0.848755 0.295491 O\n0.629199 0.848755 0.295491 O\n0.864310 0.913852 0.535722 O\n0.135690 0.913852 0.535722 O\n0.761881 0.923053 0.925965 O\n0.238119 0.923053 0.925965 O\n0.371978 0.919125 0.785710 O\n0.628022 0.919125 0.785710 O\n0.000000 0.932406 0.012284 O\n0.361622 0.940038 0.624859 O\n0.638378 0.940038 0.624859 O\n",
"nsites": 76,
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"elements": [
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],
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"density": 5.420852600512164,
"density_atomic": 0.07573095941368262,
"volume": 1003.5525838890769,
"volume_molar": 7.952019631897011,
"formula_full": "Li5 Mg11 W12 O48",
"formula_reduced": "Li5Mg11(WO4)12",
"formula_anonymous": "A5B11C12D48",
"energy": -606.82443185,
"energy_per_atom": -7.984531998026315,
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"energy_uncorrected": -520.59243185,
"band_gap": 1.8046,
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"updated_at": "2021-11-28T01:35:22.098000Z",
"spacegroup": 6
},
{
"id": "mp-1227620",
"created_at": "2022-09-04T14:40:57.681728Z",
"structure_string": "Ca3 Y1 Ti4 O12\n1.0\n7.724020 0.000000 0.000000\n0.000000 5.402021 0.000000\n0.000000 0.019222 5.533317\nCa Y Ti O\n3 1 4 12\ndirect\n0.500000 0.490906 0.547233 Ca\n0.000000 0.991832 0.953218 Ca\n0.000000 0.509252 0.453954 Ca\n0.500000 0.007901 0.055196 Y\n0.248005 0.998697 0.501111 Ti\n0.752261 0.501714 0.999245 Ti\n0.751995 0.998697 0.501111 Ti\n0.247739 0.501714 0.999245 Ti\n0.500000 0.591226 0.978887 O\n0.500000 0.921400 0.471805 O\n0.000000 0.422683 0.021607 O\n0.000000 0.079997 0.521836 O\n0.787165 0.799794 0.201990 O\n0.208928 0.702286 0.704136 O\n0.297299 0.197539 0.801185 O\n0.704255 0.292372 0.290465 O\n0.702701 0.197539 0.801185 O\n0.295745 0.292372 0.290465 O\n0.212835 0.799794 0.201990 O\n0.791072 0.702286 0.704136 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
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"density": 4.262123324041073,
"density_atomic": 0.08662530695072454,
"volume": 230.87941277225937,
"volume_molar": 6.951941611503439,
"formula_full": "Ca3 Y1 Ti4 O12",
"formula_reduced": "Ca3YTi4O12",
"formula_anonymous": "AB3C4D12",
"energy": -175.34288636,
"energy_per_atom": -8.767144318,
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},
{
"id": "mp-1234932",
"created_at": "2022-09-04T14:40:57.844821Z",
"structure_string": "Sr2 Mg1 H8 O6\n1.0\n3.864630 0.007431 -0.002737\n0.000400 7.798842 0.535564\n-0.011377 0.641946 8.058212\nSr Mg H O\n2 1 8 6\ndirect\n0.001601 0.747776 0.648595 Sr\n0.998266 0.264862 0.120255 Sr\n0.502236 0.373919 0.507350 Mg\n0.204404 0.054207 0.808978 H\n0.796985 0.053715 0.809065 H\n0.792250 0.925110 0.289695 H\n0.207615 0.925166 0.289958 H\n0.500367 0.035856 0.597293 H\n0.497532 0.981467 0.077311 H\n0.500997 0.497774 0.795796 H\n0.497404 0.564283 0.057367 H\n0.000588 0.096984 0.868427 O\n0.000337 0.868838 0.354003 O\n0.500955 0.949496 0.699768 O\n0.499236 0.038108 0.176918 O\n0.502589 0.539342 0.670864 O\n0.496638 0.458096 0.007565 O\n",
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"elements": [
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"density": 2.0872003590752253,
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"volume": 241.54261390379412,
"volume_molar": 8.55649188509989,
"formula_full": "Sr2 Mg1 H8 O6",
"formula_reduced": "Sr2Mg(H4O3)2",
"formula_anonymous": "AB2C6D8",
"energy": -89.12844312,
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"spacegroup": 6
},
{
"id": "mp-757257",
"created_at": "2022-09-04T14:40:58.106166Z",
"structure_string": "Li4 Cr1 Co3 P4 O16\n1.0\n4.765150 -0.024136 0.000000\n-0.053565 10.255036 0.000000\n0.000000 0.000000 6.090274\nLi Cr Co P O\n4 1 3 4 16\ndirect\n0.007023 0.997742 0.997392 Li\n0.007023 0.997742 0.502608 Li\n0.498506 0.500760 0.503660 Li\n0.498506 0.500760 0.996340 Li\n0.957467 0.282819 0.250000 Cr\n0.020774 0.720587 0.750000 Co\n0.482431 0.217982 0.750000 Co\n0.513170 0.778347 0.250000 Co\n0.080523 0.595501 0.250000 P\n0.418632 0.094830 0.250000 P\n0.588061 0.904307 0.750000 P\n0.914680 0.406918 0.750000 P\n0.196733 0.453718 0.250000 O\n0.219462 0.665848 0.046833 O\n0.219462 0.665848 0.453167 O\n0.236093 0.403124 0.750000 O\n0.265965 0.898907 0.750000 O\n0.286951 0.162513 0.044049 O\n0.286951 0.162513 0.455951 O\n0.300836 0.952158 0.250000 O\n0.708956 0.046128 0.750000 O\n0.725025 0.834712 0.546844 O\n0.725025 0.834712 0.953156 O\n0.742431 0.102635 0.250000 O\n0.758198 0.598467 0.250000 O\n0.771983 0.336166 0.550718 O\n0.771983 0.336166 0.949282 O\n0.797157 0.548089 0.750000 O\n",
"nsites": 28,
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"density": 3.551165885306155,
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"volume": 297.6042351237049,
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"formula_full": "Li4 Cr1 Co3 P4 O16",
"formula_reduced": "Li4CrCo3(PO4)4",
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"energy": -207.16101881,
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"spacegroup": 6
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{
"id": "mp-1178081",
"created_at": "2022-09-04T14:40:59.184785Z",
"structure_string": "Li12 Mn3 Co1 P4 C4 O28\n1.0\n6.587800 0.000000 0.000000\n0.000000 8.532466 0.000000\n0.000000 0.785992 9.973890\nLi Mn Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.908067 0.619479 Li\n0.000000 0.905095 0.119309 Li\n0.223394 0.726849 0.877010 Li\n0.776606 0.726849 0.877010 Li\n0.223309 0.725861 0.376337 Li\n0.776691 0.725861 0.376337 Li\n0.724629 0.272950 0.622296 Li\n0.275371 0.272950 0.622296 Li\n0.725154 0.273758 0.124409 Li\n0.274846 0.273758 0.124409 Li\n0.500000 0.093263 0.880260 Li\n0.500000 0.092251 0.379770 Li\n0.500000 0.659362 0.611255 Mn\n0.500000 0.659502 0.111138 Mn\n0.000000 0.340027 0.888783 Mn\n0.000000 0.334756 0.397071 Co\n0.000000 0.590277 0.637232 P\n0.000000 0.586999 0.141148 P\n0.500000 0.409465 0.860565 P\n0.500000 0.410015 0.359717 P\n0.500000 0.967086 0.648565 C\n0.500000 0.967029 0.148635 C\n0.000000 0.032797 0.851557 C\n0.000000 0.037735 0.351142 C\n0.500000 0.930075 0.525789 O\n0.000000 0.886694 0.821843 O\n0.500000 0.929905 0.025841 O\n0.500000 0.855622 0.745747 O\n0.000000 0.891705 0.321781 O\n0.500000 0.855656 0.245923 O\n0.184089 0.690520 0.584128 O\n0.815911 0.690520 0.584128 O\n0.183426 0.688977 0.088121 O\n0.816574 0.688977 0.088121 O\n0.500000 0.579577 0.905337 O\n0.000000 0.575525 0.794034 O\n0.500000 0.579779 0.405249 O\n0.000000 0.568672 0.298352 O\n0.500000 0.422904 0.703562 O\n0.000000 0.420757 0.590639 O\n0.500000 0.422828 0.202964 O\n0.000000 0.420211 0.090928 O\n0.316076 0.309927 0.914648 O\n0.683924 0.309927 0.914648 O\n0.686103 0.311561 0.413980 O\n0.313897 0.311561 0.413980 O\n0.000000 0.144138 0.754233 O\n0.500000 0.113064 0.677978 O\n0.000000 0.150850 0.255550 O\n0.000000 0.069479 0.974300 O\n0.500000 0.112938 0.178123 O\n0.000000 0.075087 0.474342 O\n",
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"density_atomic": 0.09275210981133597,
"volume": 560.6341473608686,
"volume_molar": 6.4927264428264095,
"formula_full": "Li12 Mn3 Co1 P4 C4 O28",
"formula_reduced": "Li12Mn3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -378.77885727,
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"updated_at": "2021-11-28T01:35:08.640000Z",
"spacegroup": 6
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{
"id": "mp-757057",
"created_at": "2022-09-04T14:41:00.023273Z",
"structure_string": "V1 Co3 P4 O16\n1.0\n5.912847 0.000000 0.000000\n0.000000 4.860606 0.000000\n0.000000 0.242220 9.860250\nV Co P O\n1 3 4 16\ndirect\n0.500000 0.976581 0.727670 V\n0.000000 0.030866 0.276296 Co\n0.000000 0.466440 0.768994 Co\n0.500000 0.553628 0.225955 Co\n0.500000 0.092222 0.402447 P\n0.500000 0.392453 0.902814 P\n0.000000 0.584307 0.098347 P\n0.000000 0.927463 0.595514 P\n0.500000 0.151280 0.559894 O\n0.296805 0.245789 0.334753 O\n0.703195 0.245789 0.334753 O\n0.000000 0.236353 0.607857 O\n0.000000 0.270805 0.127153 O\n0.299644 0.241289 0.828794 O\n0.700356 0.241289 0.828794 O\n0.500000 0.343712 0.054692 O\n0.000000 0.649524 0.948117 O\n0.793739 0.726259 0.172591 O\n0.206261 0.726259 0.172591 O\n0.500000 0.704663 0.866609 O\n0.500000 0.780654 0.388240 O\n0.792777 0.780544 0.667169 O\n0.207223 0.780544 0.667169 O\n0.000000 0.851283 0.442786 O\n",
"nsites": 24,
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{
"id": "mp-1226938",
"created_at": "2022-09-04T14:41:00.150116Z",
"structure_string": "Ce6 In6 Pd3 Rh3\n1.0\n4.096670 0.000000 0.000000\n0.000000 7.684788 0.000000\n0.000000 0.002488 13.138720\nCe In Pd Rh\n6 6 3 3\ndirect\n0.500000 0.407608 0.001266 Ce\n0.500000 0.909882 0.493915 Ce\n0.500000 0.798247 0.797127 Ce\n0.500000 0.287978 0.299042 Ce\n0.500000 0.297376 0.701871 Ce\n0.500000 0.805033 0.207043 Ce\n0.000000 0.749599 0.001403 In\n0.000000 0.247917 0.499197 In\n0.000000 0.627854 0.623853 In\n0.000000 0.125803 0.125212 In\n0.000000 0.126277 0.875366 In\n0.000000 0.625032 0.374910 In\n0.000000 0.000179 0.666459 Pd\n0.000000 0.499812 0.166256 Pd\n0.000000 0.499717 0.833611 Pd\n0.000000 0.999892 0.333430 Rh\n0.500000 0.996579 0.999812 Rh\n0.500000 0.495415 0.500228 Rh\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ce6 In6 Pd3 Rh3",
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