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{
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{
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"structure_string": "Li12 V4 P8 O32\n1.0\n-0.477187 -0.000104 7.125787\n8.541968 5.359738 -0.544123\n-8.541470 5.358898 0.544059\nLi V P O\n12 4 8 32\ndirect\n0.360727 0.859103 0.891025 Li\n0.360776 0.359051 0.390986 Li\n0.639273 0.140901 0.108977 Li\n0.639220 0.640951 0.609013 Li\n0.390686 0.286768 0.963361 Li\n0.390571 0.786655 0.463289 Li\n0.609317 0.713233 0.036640 Li\n0.609427 0.213345 0.536708 Li\n0.689686 0.543838 0.206503 Li\n0.689996 0.043655 0.706078 Li\n0.310319 0.456165 0.793497 Li\n0.310005 0.956346 0.293922 Li\n0.970866 0.747790 0.502322 V\n0.029132 0.252208 0.497676 V\n0.970901 0.247729 0.002173 V\n0.029101 0.752269 0.997826 V\n0.780261 0.397242 0.352613 P\n0.780298 0.897301 0.852712 P\n0.219739 0.602759 0.647387 P\n0.219701 0.102698 0.147289 P\n0.246028 0.579305 0.170785 P\n0.246285 0.079367 0.670653 P\n0.753974 0.420692 0.829214 P\n0.753715 0.920633 0.329347 P\n0.963969 0.860597 0.889487 O\n0.963976 0.360553 0.389355 O\n0.036031 0.139402 0.110515 O\n0.036022 0.639447 0.610646 O\n0.394055 0.165283 0.084636 O\n0.394029 0.665505 0.584824 O\n0.605944 0.834717 0.915366 O\n0.605969 0.334495 0.415173 O\n0.463983 0.591608 0.158413 O\n0.464266 0.091763 0.658258 O\n0.536018 0.408392 0.841593 O\n0.535734 0.908237 0.341738 O\n0.834195 0.340629 0.909023 O\n0.833999 0.840740 0.409320 O\n0.165811 0.659367 0.090972 O\n0.165996 0.159263 0.590685 O\n0.769315 0.339317 0.181228 O\n0.769357 0.839272 0.681339 O\n0.769243 0.568599 0.410655 O\n0.769359 0.068621 0.910567 O\n0.230756 0.431402 0.589345 O\n0.230641 0.931379 0.089435 O\n0.230688 0.660686 0.818772 O\n0.230641 0.160728 0.318662 O\n0.177817 0.413070 0.094055 O\n0.178035 0.913123 0.594068 O\n0.177785 0.655805 0.337051 O\n0.178076 0.155986 0.836911 O\n0.822211 0.344196 0.662947 O\n0.821928 0.844011 0.163090 O\n0.822185 0.586927 0.905947 O\n0.821963 0.086876 0.405930 O\n",
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},
{
"id": "mp-1236546",
"created_at": "2022-09-04T14:45:17.415564Z",
"structure_string": "Li1 Sc4 Fe4 O12\n1.0\n5.120218 -0.056432 -0.054297\n-0.060784 5.513402 0.020766\n-0.083454 0.028135 7.895107\nLi Sc Fe O\n1 4 4 12\ndirect\n0.938392 0.283774 0.726411 Li\n0.049467 0.880776 0.742545 Sc\n0.455932 0.431055 0.748293 Sc\n0.540118 0.570312 0.252863 Sc\n0.973600 0.062372 0.258764 Sc\n0.001883 0.504141 0.016501 Fe\n0.013565 0.511646 0.467166 Fe\n0.502306 0.004175 0.000761 Fe\n0.499974 0.007091 0.499951 Fe\n0.169231 0.418812 0.235999 O\n0.184961 0.176480 0.573026 O\n0.190152 0.198268 0.906514 O\n0.311814 0.693889 0.583189 O\n0.304219 0.697121 0.919469 O\n0.344270 0.924058 0.247666 O\n0.659825 0.072528 0.754479 O\n0.697702 0.297815 0.088929 O\n0.678841 0.318612 0.431486 O\n0.803912 0.801026 0.091244 O\n0.801039 0.822875 0.428806 O\n0.828795 0.573174 0.775942 O\n",
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"formula_full": "Li1 Sc4 Fe4 O12",
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{
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"created_at": "2022-09-04T14:45:13.855949Z",
"structure_string": "Cr4 P8 O28\n1.0\n8.823519 0.000000 -2.221169\n0.000000 8.325288 0.000000\n-0.002127 0.000000 6.793537\nCr P O\n4 8 28\ndirect\n0.750004 0.063890 0.250409 Cr\n0.249996 0.936110 0.749591 Cr\n0.249996 0.563890 0.749591 Cr\n0.750004 0.436110 0.250409 Cr\n0.525677 0.750000 0.084885 P\n0.944535 0.250000 0.999722 P\n0.973307 0.750000 0.415216 P\n0.474323 0.250000 0.915115 P\n0.443277 0.750000 0.497765 P\n0.556723 0.250000 0.502235 P\n0.055465 0.750000 0.000278 P\n0.026693 0.250000 0.584784 P\n0.894112 0.750000 0.870694 O\n0.059964 0.750000 0.236361 O\n0.611365 0.250000 0.108533 O\n0.359584 0.905072 0.532179 O\n0.860210 0.095000 0.033126 O\n0.359584 0.594928 0.532179 O\n0.640416 0.094928 0.467821 O\n0.882352 0.902466 0.409418 O\n0.605508 0.750000 0.624846 O\n0.139790 0.595000 0.966874 O\n0.394492 0.250000 0.375154 O\n0.888483 0.250000 0.392847 O\n0.563669 0.250000 0.739056 O\n0.111517 0.750000 0.607153 O\n0.383070 0.402421 0.907632 O\n0.388635 0.750000 0.891467 O\n0.940036 0.250000 0.763639 O\n0.105888 0.250000 0.129306 O\n0.436331 0.750000 0.260944 O\n0.616930 0.597579 0.092368 O\n0.383070 0.097579 0.907632 O\n0.616930 0.902421 0.092368 O\n0.640416 0.405072 0.467821 O\n0.117648 0.097534 0.590582 O\n0.860210 0.405000 0.033126 O\n0.139790 0.905000 0.966874 O\n0.117648 0.402466 0.590582 O\n0.882352 0.597534 0.409418 O\n",
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{
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"structure_string": "Gd3 Ho1\n1.0\n-2.510465 2.510465 5.043550\n2.510465 -2.510465 5.043550\n2.510465 2.510465 -5.043550\nGd Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Gd\n0.250000 0.750000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.000000 Ho\n",
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{
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"created_at": "2022-09-04T14:45:08.684871Z",
"structure_string": "Sr1 Hf1 Mg14 O16\n1.0\n8.779008 0.000000 0.000000\n0.000000 8.815400 0.000000\n0.000000 0.000000 4.451308\nSr Hf Mg O\n1 1 14 16\ndirect\n0.000000 -0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.250426 0.500000 Mg\n0.000000 0.749574 0.500000 Mg\n0.500000 0.250281 0.500000 Mg\n0.500000 0.749719 0.500000 Mg\n0.261648 -0.000000 0.500000 Mg\n0.257817 0.500000 0.500000 Mg\n0.738352 -0.000000 0.500000 Mg\n0.742183 0.500000 0.500000 Mg\n0.263016 0.249425 -0.000000 Mg\n0.263016 0.750575 -0.000000 Mg\n0.736984 0.249425 0.000000 Mg\n0.736984 0.750575 0.000000 Mg\n0.272051 -0.000000 -0.000000 O\n0.255633 0.500000 0.000000 O\n0.727949 -0.000000 0.000000 O\n0.744367 0.500000 -0.000000 O\n0.250079 0.249178 0.500000 O\n0.250079 0.750822 0.500000 O\n0.749921 0.249178 0.500000 O\n0.749921 0.750822 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.265669 0.000000 O\n0.000000 0.734331 -0.000000 O\n0.500000 0.255092 0.000000 O\n0.500000 0.744908 -0.000000 O\n",
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{
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"structure_string": "Ca4 Mn6 O16\n1.0\n5.982831 0.000000 0.000000\n-2.991415 5.181284 0.000000\n0.000000 0.000000 10.542239\nCa Mn O\n4 6 16\ndirect\n0.666667 0.333334 0.026661 Ca\n0.333333 0.666666 0.526662 Ca\n0.666667 0.333334 0.430677 Ca\n0.333333 0.666666 0.930678 Ca\n0.671186 0.835593 0.245870 Mn\n0.835594 0.164408 0.745870 Mn\n0.164408 0.328815 0.245870 Mn\n0.835592 0.671186 0.745870 Mn\n0.328815 0.164408 0.745870 Mn\n0.164408 0.835593 0.245870 Mn\n0.845608 0.154393 0.155151 O\n0.691215 0.845608 0.655150 O\n0.154393 0.308786 0.655150 O\n0.845607 0.691215 0.155151 O\n0.308785 0.154393 0.155151 O\n0.154393 0.845608 0.655150 O\n0.522117 0.477882 0.847526 O\n0.044235 0.522117 0.347525 O\n0.477883 0.955766 0.347525 O\n0.522117 0.044235 0.847526 O\n0.000000 0.000000 0.341429 O\n0.000000 0.000000 0.841429 O\n0.333333 0.666666 0.149095 O\n0.955764 0.477882 0.847526 O\n0.477882 0.522117 0.347525 O\n0.666667 0.333334 0.649095 O\n",
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{
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{
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"structure_string": "Ga6 B2\n1.0\n3.531653 -6.117003 0.000000\n3.531653 6.117003 0.000000\n0.000000 0.000000 3.165379\nGa B\n6 2\ndirect\n0.195601 0.391202 0.250000 Ga\n0.608798 0.804399 0.250000 Ga\n0.195601 0.804399 0.250000 Ga\n0.804399 0.608798 0.750000 Ga\n0.391202 0.195601 0.750000 Ga\n0.804399 0.195601 0.750000 Ga\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n",
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"updated_at": "2021-11-28T01:36:59.135000Z",
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},
{
"id": "mp-1043069",
"created_at": "2022-09-04T14:45:13.862603Z",
"structure_string": "Zn1 Cr4 Cu3 O12\n1.0\n5.988620 0.000492 -2.117117\n-2.996584 5.198793 -2.124779\n2.997025 5.198517 2.123538\nZn Cr Cu O\n1 4 3 12\ndirect\n0.999999 0.000001 0.999998 Zn\n0.500017 0.500006 0.499994 Cr\n0.999995 0.500004 0.000002 Cr\n0.000008 0.000000 0.499990 Cr\n0.499987 0.999993 0.000021 Cr\n0.500004 0.500004 0.999994 Cu\n0.499993 0.999998 0.500003 Cu\n0.999997 0.499997 0.500006 Cu\n0.691116 0.170056 0.140696 O\n0.308888 0.829946 0.859306 O\n0.310441 0.169445 0.520283 O\n0.140998 0.310323 0.169448 O\n0.168150 0.859239 0.310777 O\n0.830679 0.520205 0.310332 O\n0.521088 0.689233 0.170039 O\n0.831848 0.140758 0.689215 O\n0.689557 0.830553 0.479717 O\n0.859001 0.689677 0.830551 O\n0.169324 0.479798 0.689665 O\n0.478911 0.310765 0.829963 O\n",
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"elements": [
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"volume": 198.22849480442045,
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"formula_full": "Zn1 Cr4 Cu3 O12",
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{
"id": "mp-1209171",
"created_at": "2022-09-04T14:45:08.964367Z",
"structure_string": "Rb8 Tl8 S16\n1.0\n5.686296 5.792868 -1.074422\n5.686296 -5.792868 -1.074422\n-0.033496 0.000000 -16.005607\nRb Tl S\n8 8 16\ndirect\n0.345553 0.222870 0.614563 Rb\n0.654447 0.777130 0.385437 Rb\n0.777130 0.654447 0.885437 Rb\n0.222870 0.345553 0.114563 Rb\n0.774863 0.152176 0.890699 Rb\n0.225137 0.847824 0.109301 Rb\n0.847824 0.225137 0.609301 Rb\n0.152176 0.774863 0.390699 Rb\n0.289296 0.914664 0.839527 Tl\n0.710704 0.085336 0.160473 Tl\n0.085336 0.710704 0.660473 Tl\n0.914664 0.289296 0.339527 Tl\n0.584384 0.710131 0.659958 Tl\n0.415616 0.289869 0.340042 Tl\n0.289869 0.415616 0.840042 Tl\n0.710131 0.584384 0.159958 Tl\n0.573397 0.949861 0.749267 S\n0.426603 0.050139 0.250733 S\n0.050139 0.426603 0.750733 S\n0.949861 0.573397 0.249267 S\n0.359743 0.734878 0.561405 S\n0.640257 0.265122 0.438595 S\n0.265122 0.640257 0.938595 S\n0.734878 0.359743 0.061405 S\n0.573975 0.426025 0.750000 S\n0.426025 0.573975 0.250000 S\n0.266202 0.139966 0.938886 S\n0.733798 0.860034 0.061114 S\n0.860034 0.733798 0.561114 S\n0.139966 0.266202 0.438887 S\n0.049750 0.950250 0.750000 S\n0.950250 0.049750 0.250000 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Tl",
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],
"chemical_system": "Rb-S-Tl",
"density": 4.457816843276117,
"density_atomic": 0.030335631503246814,
"volume": 1054.865134308315,
"volume_molar": 19.85170725506556,
"formula_full": "Rb8 Tl8 S16",
"formula_reduced": "RbTlS2",
"formula_anonymous": "ABC2",
"energy": -121.14408962,
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"energy_uncorrected": -113.09608962,
"band_gap": 1.2046,
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"updated_at": "2021-11-28T01:36:50.725000Z",
"spacegroup": 15
},
{
"id": "mp-767746",
"created_at": "2022-09-04T14:45:09.101648Z",
"structure_string": "Li12 Mn2 Fe3 O16\n1.0\n-5.817165 0.000000 0.000000\n2.830576 5.129408 0.000000\n-0.047634 -0.287658 -9.730929\nLi Mn Fe O\n12 2 3 16\ndirect\n0.849799 0.695699 0.040878 Li\n0.988366 0.016690 0.487210 Li\n0.793213 0.139514 0.768489 Li\n0.181180 0.361717 0.263724 Li\n0.193647 0.418589 0.517504 Li\n0.846061 0.184576 0.023025 Li\n0.315043 0.146660 0.770941 Li\n0.292000 0.612384 0.767082 Li\n0.361645 0.190994 0.022015 Li\n0.611398 0.794939 0.558879 Li\n0.685481 0.362675 0.254658 Li\n0.160051 0.803840 0.559646 Li\n0.635905 0.303355 0.530140 Mn\n0.337599 0.675571 0.018673 Mn\n0.661532 0.847501 0.278231 Fe\n0.817113 0.653930 0.784496 Fe\n0.170600 0.850797 0.280349 Fe\n0.812476 0.172668 0.404226 O\n0.187163 0.363865 0.921288 O\n0.494690 0.016522 0.638603 O\n0.510488 0.550126 0.148767 O\n0.324679 0.169106 0.407893 O\n0.651032 0.821848 0.903978 O\n0.685742 0.367997 0.894508 O\n0.951607 0.473563 0.645393 O\n0.332229 0.696794 0.387573 O\n0.039116 0.553554 0.149849 O\n0.487221 0.473113 0.646155 O\n0.170442 0.818549 0.902476 O\n0.823433 0.676341 0.399517 O\n0.496730 0.001298 0.148357 O\n0.958257 0.943160 0.675023 O\n0.998905 0.002907 0.180700 O\n",
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.526838153032148,
"density_atomic": 0.11365302745242979,
"volume": 290.357421528541,
"volume_molar": 5.298706858047055,
"formula_full": "Li12 Mn2 Fe3 O16",
"formula_reduced": "Li12Mn2Fe3O16",
"formula_anonymous": "A2B3C12D16",
"energy": -208.9095119,
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"updated_at": "2021-11-28T01:36:47.185000Z",
"spacegroup": 1
}
]
}