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{
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{
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{
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"structure_string": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31\n1.0\n8.056804 5.246609 0.000000\n-8.056804 5.246609 0.000000\n0.000000 3.333558 6.415584\nNa Mg Al V Si B H O\n1 2 6 1 6 3 3 31\ndirect\n0.995467 0.995467 0.779790 Na\n0.998597 0.815952 0.426230 Mg\n0.815952 0.998597 0.426230 Mg\n0.560115 0.332173 0.093321 Al\n0.775415 0.443288 0.651999 Al\n0.668595 0.224824 0.427305 Al\n0.443288 0.775415 0.651999 Al\n0.332173 0.560115 0.093321 Al\n0.224824 0.668595 0.427305 Al\n0.178458 0.178458 0.243546 V\n0.382387 0.192897 0.807959 Si\n0.810803 0.617161 0.193042 Si\n0.806451 0.188795 0.004358 Si\n0.617161 0.810803 0.193042 Si\n0.192897 0.382387 0.807959 Si\n0.188795 0.806451 0.004358 Si\n0.333094 0.000951 0.440278 B\n0.668702 0.668702 0.772614 B\n0.000951 0.333094 0.440278 B\n0.383655 0.383655 0.367965 H\n0.999780 0.615290 0.753314 H\n0.615290 0.999780 0.753314 H\n0.571279 0.283802 0.635557 O\n0.713291 0.428859 0.206595 O\n0.715033 0.286004 0.920064 O\n0.428859 0.713291 0.206595 O\n0.283802 0.571279 0.635557 O\n0.286004 0.715033 0.920064 O\n0.484077 0.149239 0.350410 O\n0.665012 0.516140 0.835384 O\n0.851606 0.333608 0.501855 O\n0.516140 0.665012 0.835384 O\n0.149239 0.484077 0.350410 O\n0.333608 0.851606 0.501855 O\n0.187945 0.001580 0.462109 O\n0.812716 0.812716 0.649989 O\n0.001580 0.187945 0.462109 O\n0.281724 0.281724 0.721679 O\n0.000074 0.719604 0.004651 O\n0.719604 0.000074 0.004651 O\n0.280128 0.999736 0.836195 O\n0.719963 0.719963 0.117612 O\n0.999736 0.280128 0.836195 O\n0.009611 0.009611 0.215160 O\n0.386509 0.204983 0.026902 O\n0.818447 0.612470 0.414475 O\n0.794923 0.181934 0.233044 O\n0.612470 0.818447 0.414475 O\n0.204983 0.386509 0.026902 O\n0.181934 0.794923 0.233044 O\n0.395352 0.395352 0.225635 O\n0.000021 0.601550 0.623909 O\n0.601550 0.000021 0.623909 O\n",
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"formula_full": "Na1 Mg2 Al6 V1 Si6 B3 H3 O31",
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{
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"structure_string": "Tl2 Rh6\n1.0\n2.855986 -4.946712 0.000000\n2.855986 4.946712 0.000000\n0.000000 0.000000 4.571290\nTl Rh\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.160467 0.320935 0.250000 Rh\n0.679065 0.839533 0.250000 Rh\n0.160467 0.839533 0.250000 Rh\n0.839533 0.679065 0.750000 Rh\n0.320935 0.160467 0.750000 Rh\n0.839533 0.160467 0.750000 Rh\n",
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"formula_full": "Tl2 Rh6",
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"spacegroup": 194
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{
"id": "mp-1186909",
"created_at": "2022-09-04T14:40:13.481992Z",
"structure_string": "Ru3 F1\n1.0\n0.000000 2.981325 2.981325\n2.981325 0.000000 2.981325\n2.981325 2.981325 0.000000\nRu F\n3 1\ndirect\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Ru3 F1",
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{
"id": "mp-780994",
"created_at": "2022-09-04T14:39:09.496151Z",
"structure_string": "Li4 Mn4 Si8 O22\n1.0\n9.767173 0.000000 0.000000\n-1.047988 7.627840 0.000000\n-1.450580 -2.786071 6.341006\nLi Mn Si O\n4 4 8 22\ndirect\n0.906089 0.440996 0.590705 Li\n0.384920 0.445940 0.610247 Li\n0.615080 0.554060 0.389753 Li\n0.093911 0.559004 0.409295 Li\n0.667978 0.240688 0.787280 Mn\n0.109260 0.213679 0.658628 Mn\n0.890740 0.786321 0.341372 Mn\n0.332022 0.759312 0.212720 Mn\n0.248309 0.052636 0.370665 Si\n0.954076 0.239270 0.230804 Si\n0.523557 0.237066 0.220004 Si\n0.783410 0.599149 0.970772 Si\n0.216590 0.400851 0.029228 Si\n0.476443 0.762934 0.779996 Si\n0.045924 0.760730 0.769196 Si\n0.751691 0.947364 0.629335 Si\n0.811142 0.120568 0.648231 O\n0.401295 0.086321 0.255077 O\n0.343045 0.148717 0.591509 O\n0.021454 0.088547 0.253246 O\n0.693778 0.194852 0.132639 O\n0.357443 0.281785 0.035318 O\n0.654561 0.450353 0.812641 O\n0.619647 0.362620 0.408371 O\n0.124271 0.411010 0.808775 O\n0.008296 0.309200 0.064993 O\n0.065686 0.349868 0.437914 O\n0.934314 0.650132 0.562086 O\n0.991704 0.690800 0.935007 O\n0.875729 0.588990 0.191225 O\n0.380353 0.637380 0.591629 O\n0.345439 0.549647 0.187359 O\n0.642557 0.718215 0.964682 O\n0.306222 0.805148 0.867361 O\n0.978546 0.911453 0.746754 O\n0.656956 0.851283 0.408491 O\n0.598705 0.913679 0.744923 O\n0.188858 0.879432 0.351769 O\n",
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"formula_full": "Li4 Mn4 Si8 O22",
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{
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"structure_string": "P2 H12 N2 O8\n1.0\n-3.868360 -3.868360 3.517741\n-3.868360 3.868360 -3.517741\n3.868360 -3.868360 -3.517741\nP H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.618328 0.267428 0.675003 H\n0.907575 0.482572 0.600900 H\n0.381672 0.056675 0.649100 H\n0.092425 0.693325 0.574997 H\n0.592425 0.324997 0.943325 H\n0.118328 0.425003 0.517428 H\n0.407575 0.350900 0.732572 H\n0.881672 0.399100 0.306675 H\n0.883998 0.008998 0.625000 H\n0.116002 0.741002 0.125000 H\n0.383998 0.375000 0.258998 H\n0.616002 0.875000 0.991002 H\n0.500000 0.250000 0.750000 N\n0.000000 0.500000 0.500000 N\n0.730658 0.014013 0.469880 O\n0.955867 0.735987 0.966645 O\n0.269342 0.739222 0.283355 O\n0.044133 0.010778 0.780120 O\n0.544133 0.530120 0.260778 O\n0.230658 0.219880 0.264013 O\n0.455867 0.716645 0.985987 O\n0.769342 0.033355 0.989222 O\n",
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{
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"structure_string": "Zn1 Pd1\n1.0\n2.914454 0.000000 0.000000\n0.000000 2.914454 0.000000\n0.000000 0.000000 3.417662\nZn Pd\n1 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n",
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{
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"structure_string": "Cd2 Ni2 P8 O24\n1.0\n4.333652 6.062175 0.000000\n-4.333652 6.062175 0.000000\n0.000000 4.712122 8.906153\nCd Ni P O\n2 2 8 24\ndirect\n0.450132 0.549868 0.250000 Cd\n0.549868 0.450132 0.750000 Cd\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.767562 0.219387 0.475034 P\n0.232438 0.780613 0.524966 P\n0.780613 0.232438 0.024966 P\n0.219387 0.767562 0.975034 P\n0.812813 0.805156 0.196073 P\n0.187187 0.194844 0.803927 P\n0.194844 0.187187 0.303927 P\n0.805156 0.812813 0.696073 P\n0.593124 0.324401 0.418757 O\n0.406876 0.675599 0.581243 O\n0.675599 0.406876 0.081243 O\n0.324401 0.593124 0.918757 O\n0.309360 0.153534 0.155659 O\n0.690640 0.846466 0.844341 O\n0.846466 0.690640 0.344341 O\n0.153534 0.309360 0.655659 O\n0.627451 0.799311 0.169146 O\n0.372549 0.200689 0.830854 O\n0.200689 0.372549 0.330854 O\n0.799311 0.627451 0.669146 O\n0.302266 0.813051 0.073071 O\n0.697734 0.186949 0.926929 O\n0.186949 0.697734 0.426929 O\n0.813051 0.302266 0.573071 O\n0.811208 0.035220 0.162762 O\n0.188792 0.964780 0.837238 O\n0.964780 0.188792 0.337238 O\n0.035220 0.811208 0.662762 O\n0.738188 0.995873 0.562832 O\n0.261812 0.004127 0.437168 O\n0.004127 0.261812 0.937168 O\n0.995873 0.738188 0.062832 O\n",
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{
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"elements": [
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],
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"density": 4.258198753306205,
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"formula_full": "Rb8 U12 P24 O100",
"formula_reduced": "Rb2U3P6O25",
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"energy_uncorrected": -1132.29695302,
"band_gap": 2.1171,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
},
{
"id": "mp-1276134",
"created_at": "2022-09-04T14:39:09.781598Z",
"structure_string": "V4 Fe2 O8\n1.0\n0.036789 -0.004578 6.063317\n5.279907 0.006559 -2.999701\n-3.528275 4.901642 -0.025070\nV Fe O\n4 2 8\ndirect\n0.997644 0.495560 0.993144 V\n0.999545 0.500798 0.499995 V\n0.001875 0.997099 0.498818 V\n0.498748 0.000226 0.499851 V\n0.378931 0.252321 0.131576 Fe\n0.621305 0.750900 0.871309 Fe\n0.234222 0.493595 0.739959 O\n0.248752 0.512418 0.261074 O\n0.250490 0.978704 0.729895 O\n0.254319 0.993677 0.259637 O\n0.751287 0.022584 0.273509 O\n0.746214 0.006282 0.739944 O\n0.766020 0.505955 0.260209 O\n0.750648 0.489879 0.741081 O\n",
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"elements": [
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],
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"density": 4.673806015534114,
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"formula_full": "V4 Fe2 O8",
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},
{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
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],
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"density": 1.9471857230963698,
"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
"formula_anonymous": "AB9C10D18",
"energy": -610.2455233799999,
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"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 8
}
]
}