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{
"id": "mp-1211470",
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"structure_string": "Mn12 Al8 Ge12 O48\n1.0\n-6.021292 6.021292 6.021292\n6.021292 -6.021292 6.021292\n6.021292 6.021292 -6.021292\nMn Al Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mn\n0.750000 0.625000 0.875000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.375000 0.750000 0.125000 Mn\n0.250000 0.875000 0.625000 Mn\n0.875000 0.750000 0.625000 Mn\n0.625000 0.250000 0.875000 Mn\n0.375000 0.125000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.480225 0.379548 0.302127 O\n0.519775 0.620452 0.697873 O\n0.577420 0.178098 0.197873 O\n0.922580 0.120452 0.600678 O\n0.302127 0.480225 0.379548 O\n0.321902 0.922580 0.302127 O\n0.422580 0.821902 0.802127 O\n0.077420 0.879548 0.399322 O\n0.697873 0.519775 0.620452 O\n0.678098 0.077420 0.697873 O\n0.019775 0.321902 0.899322 O\n0.197873 0.577420 0.178098 O\n0.120452 0.019775 0.197873 O\n0.980225 0.678098 0.100678 O\n0.802127 0.422580 0.821902 O\n0.879548 0.980225 0.802127 O\n0.600678 0.922580 0.120452 O\n0.178098 0.480225 0.600678 O\n0.399322 0.077420 0.879548 O\n0.821902 0.519775 0.399322 O\n0.899322 0.019775 0.321902 O\n0.379548 0.577420 0.899322 O\n0.100678 0.980225 0.678098 O\n0.620452 0.422580 0.100678 O\n0.379548 0.302127 0.480225 O\n0.577420 0.899322 0.379548 O\n0.620452 0.697873 0.519775 O\n0.422580 0.100678 0.620452 O\n0.120452 0.600678 0.922580 O\n0.019775 0.197873 0.120452 O\n0.879548 0.399322 0.077420 O\n0.980225 0.802127 0.879548 O\n0.321902 0.899322 0.019775 O\n0.922580 0.302127 0.321902 O\n0.678098 0.100678 0.980225 O\n0.077420 0.697873 0.678098 O\n0.178098 0.197873 0.577420 O\n0.480225 0.600678 0.178098 O\n0.821902 0.802127 0.422580 O\n0.519775 0.399322 0.821902 O\n0.302127 0.321902 0.922580 O\n0.697873 0.678098 0.077420 O\n0.197873 0.120452 0.019775 O\n0.802127 0.879548 0.980225 O\n0.899322 0.379548 0.577420 O\n0.100678 0.620452 0.422580 O\n0.600678 0.178098 0.480225 O\n0.399322 0.821902 0.519775 O\n",
"nsites": 80,
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"elements": [
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],
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"formula_full": "Mn12 Al8 Ge12 O48",
"formula_reduced": "Mn3Al2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
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"spacegroup": 230
},
{
"id": "mp-1096334",
"created_at": "2022-09-04T14:39:07.934947Z",
"structure_string": "Ti2 Ag1 Mo1\n1.0\n-4.982151 5.556345 7.886109\n4.982151 -5.556345 7.886109\n4.982151 5.556345 -7.886109\nTi Ag Mo\n2 1 1\ndirect\n0.000000 0.221649 0.221649 Ti\n0.000000 0.778351 0.778351 Ti\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
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"volume": 873.2304204228208,
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"formula_full": "Ti2 Ag1 Mo1",
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"spacegroup": 71
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{
"id": "mp-3153",
"created_at": "2022-09-04T14:41:23.061596Z",
"structure_string": "Na8 Ge18 O40\n1.0\n-7.624355 7.624355 3.755441\n7.624355 -7.624355 3.755441\n7.624355 7.624355 -3.755441\nNa Ge O\n8 18 40\ndirect\n0.208183 0.989212 0.607868 Na\n0.850316 0.958183 0.718972 Na\n0.239212 0.131344 0.281028 Na\n0.381344 0.600316 0.392132 Na\n0.041817 0.760788 0.892132 Na\n0.399684 0.791817 0.781028 Na\n0.010788 0.618656 0.218972 Na\n0.868656 0.149684 0.107868 Na\n0.287536 0.627759 0.065809 Ge\n0.471727 0.037536 0.159777 Ge\n0.877759 0.311950 0.840223 Ge\n0.561950 0.221727 0.934191 Ge\n0.962464 0.122241 0.434191 Ge\n0.778273 0.712464 0.340223 Ge\n0.372241 0.438050 0.659777 Ge\n0.688050 0.528273 0.565809 Ge\n0.000000 0.000000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.520356 0.147340 0.436253 Ge\n0.334102 0.270356 0.873016 Ge\n0.397340 0.461087 0.126984 Ge\n0.711087 0.084102 0.563747 Ge\n0.729644 0.602660 0.063747 Ge\n0.915898 0.479644 0.626984 Ge\n0.852660 0.288913 0.373016 Ge\n0.538913 0.665898 0.936253 Ge\n0.465785 0.762008 0.986031 O\n0.729754 0.215785 0.203777 O\n0.012008 0.525977 0.796223 O\n0.775977 0.479754 0.013969 O\n0.784215 0.987992 0.513969 O\n0.520246 0.534215 0.296223 O\n0.237992 0.224023 0.703777 O\n0.474023 0.270246 0.486031 O\n0.339877 0.570230 0.178923 O\n0.410954 0.089877 0.269647 O\n0.820230 0.141308 0.730353 O\n0.391308 0.160954 0.821077 O\n0.910123 0.179770 0.321077 O\n0.839046 0.660123 0.230353 O\n0.429770 0.608692 0.769647 O\n0.858692 0.589046 0.678923 O\n0.026983 0.393851 0.988336 O\n0.288647 0.776983 0.133131 O\n0.643851 0.155516 0.866869 O\n0.405516 0.038647 0.011664 O\n0.223017 0.356149 0.511664 O\n0.961353 0.973017 0.366869 O\n0.606149 0.594484 0.633131 O\n0.844484 0.711353 0.488336 O\n0.297600 0.405581 0.947170 O\n0.600430 0.047600 0.392019 O\n0.276135 0.907455 0.446061 O\n0.080074 0.026135 0.868681 O\n0.157455 0.211393 0.131319 O\n0.461393 0.830074 0.553939 O\n0.973865 0.842545 0.053939 O\n0.169926 0.723865 0.631319 O\n0.092545 0.538607 0.368681 O\n0.788607 0.919926 0.946061 O\n0.791589 0.399570 0.447170 O\n0.594419 0.541589 0.892019 O\n0.649570 0.702400 0.107981 O\n0.952400 0.344419 0.552830 O\n0.458411 0.350430 0.052830 O\n0.655581 0.208411 0.607981 O\n",
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],
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"density": 4.053123055619933,
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"volume": 873.2269959857845,
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"formula_full": "Na8 Ge18 O40",
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"updated_at": "2021-11-28T01:35:28.888000Z",
"spacegroup": 88
},
{
"id": "mp-9332",
"created_at": "2022-09-04T14:39:48.945057Z",
"structure_string": "K8 Ga8 P8 O32 F8\n1.0\n6.381484 0.000000 0.000000\n0.000000 10.595025 0.000000\n0.000000 0.000000 12.915224\nK Ga P O F\n8 8 8 32 8\ndirect\n0.224594 0.815237 0.620260 K\n0.724594 0.315237 0.879740 K\n0.275406 0.815237 0.120260 K\n0.695337 0.071627 0.104290 K\n0.195337 0.571627 0.395710 K\n0.304663 0.571627 0.895710 K\n0.804663 0.071627 0.604290 K\n0.775406 0.315237 0.379740 K\n0.494699 0.014141 0.388209 Ga\n0.505301 0.514141 0.611791 Ga\n0.005301 0.014141 0.888209 Ga\n0.252140 0.263344 0.246080 Ga\n0.747860 0.763344 0.753920 Ga\n0.247860 0.263344 0.746080 Ga\n0.752140 0.763344 0.253920 Ga\n0.994699 0.514141 0.111791 Ga\n0.000734 0.015732 0.316921 P\n0.999266 0.515732 0.683079 P\n0.499266 0.015732 0.816921 P\n0.500734 0.515732 0.183079 P\n0.828805 0.764839 0.000206 P\n0.171195 0.264839 0.999794 P\n0.671195 0.764839 0.500206 P\n0.328805 0.264839 0.499794 P\n0.541870 0.630726 0.256313 O\n0.312231 0.244197 0.095720 O\n0.812231 0.744197 0.404280 O\n0.187769 0.244197 0.595720 O\n0.691460 0.782695 0.098202 O\n0.308540 0.282695 0.901798 O\n0.808540 0.782695 0.598202 O\n0.191460 0.282695 0.401798 O\n0.951760 0.902727 0.243127 O\n0.048240 0.402727 0.756873 O\n0.548240 0.902727 0.743127 O\n0.451760 0.402727 0.256873 O\n0.041870 0.130726 0.243687 O\n0.958130 0.630726 0.756313 O\n0.458130 0.130726 0.743687 O\n0.687769 0.744197 0.904280 O\n0.191948 0.987160 0.386425 O\n0.808052 0.487160 0.613575 O\n0.308052 0.987160 0.886425 O\n0.969760 0.884042 0.988608 O\n0.808512 0.045132 0.386624 O\n0.191488 0.545132 0.613376 O\n0.691488 0.045132 0.886624 O\n0.308512 0.545132 0.113376 O\n0.483860 0.152690 0.485510 O\n0.516140 0.652690 0.514490 O\n0.016140 0.152690 0.985510 O\n0.983860 0.652690 0.014490 O\n0.469760 0.384042 0.511392 O\n0.530240 0.884042 0.488608 O\n0.030240 0.384042 0.011392 O\n0.691948 0.487160 0.113575 O\n0.482145 0.142974 0.272525 F\n0.517855 0.642974 0.727475 F\n0.017855 0.142974 0.772525 F\n0.982145 0.642974 0.227475 F\n0.025825 0.392437 0.229192 F\n0.974175 0.892437 0.770808 F\n0.474175 0.392437 0.729192 F\n0.525825 0.892437 0.270808 F\n",
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"formula_full": "K8 Ga8 P8 O32 F8",
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{
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"created_at": "2022-09-04T14:43:05.334699Z",
"structure_string": "Ba12 Ga4 P12\n1.0\n3.383402 -9.819484 0.000000\n3.383402 9.819484 0.000000\n0.000000 0.000000 13.141565\nBa Ga P\n12 4 12\ndirect\n0.827626 0.827626 0.349168 Ba\n0.327626 0.327626 0.150832 Ba\n0.672374 0.672374 0.849168 Ba\n0.172374 0.172374 0.650832 Ba\n0.485703 0.134636 0.870363 Ba\n0.634636 0.985703 0.629637 Ba\n0.014297 0.365364 0.370363 Ba\n0.865364 0.514297 0.129637 Ba\n0.514297 0.865364 0.129637 Ba\n0.365364 0.014297 0.370363 Ba\n0.985703 0.634636 0.629637 Ba\n0.134636 0.485703 0.870363 Ba\n0.083615 0.916385 0.000000 Ga\n0.416385 0.583615 0.500000 Ga\n0.916385 0.083615 0.000000 Ga\n0.583615 0.416385 0.500000 Ga\n0.301186 0.301186 0.404902 P\n0.801186 0.801186 0.095098 P\n0.198814 0.198814 0.904902 P\n0.698814 0.698814 0.595098 P\n0.847266 0.533921 0.383172 P\n0.033921 0.347266 0.116828 P\n0.652734 0.966079 0.883172 P\n0.466079 0.152734 0.616828 P\n0.152734 0.466079 0.616828 P\n0.966079 0.652734 0.883172 P\n0.347266 0.033921 0.116828 P\n0.533921 0.847266 0.383172 P\n",
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"formula_full": "Ba12 Ga4 P12",
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{
"id": "mp-766411",
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"structure_string": "H32 Pd2 C8 S8 N16 Cl4\n1.0\n5.686014 8.569181 0.000000\n-5.686014 8.569181 0.000000\n0.000000 0.367144 8.960510\nH Pd C S N Cl\n32 2 8 8 16 4\ndirect\n0.938607 0.670591 0.634883 H\n0.670591 0.938607 0.134883 H\n0.613696 0.868649 0.829941 H\n0.793242 0.658270 0.731166 H\n0.868649 0.613696 0.329941 H\n0.658270 0.793242 0.231166 H\n0.976471 0.351966 0.679652 H\n0.351966 0.976471 0.179652 H\n0.600657 0.591817 0.550831 H\n0.518809 0.668945 0.720453 H\n0.591817 0.600657 0.050831 H\n0.668945 0.518809 0.220453 H\n0.296894 0.844032 0.724814 H\n0.211564 0.913495 0.555083 H\n0.844032 0.296894 0.224814 H\n0.913495 0.211564 0.055083 H\n0.086505 0.788436 0.944917 H\n0.155968 0.703106 0.775186 H\n0.788436 0.086505 0.444917 H\n0.703106 0.155968 0.275186 H\n0.331055 0.481191 0.779547 H\n0.408183 0.399343 0.949169 H\n0.481191 0.331055 0.279547 H\n0.399343 0.408183 0.449169 H\n0.648034 0.023529 0.820348 H\n0.023529 0.648034 0.320348 H\n0.341730 0.206758 0.768834 H\n0.131351 0.386304 0.670059 H\n0.206758 0.341730 0.268834 H\n0.386304 0.131351 0.170059 H\n0.329409 0.061393 0.865117 H\n0.061393 0.329409 0.365117 H\n0.823086 0.176914 0.750000 Pd\n0.176914 0.823086 0.250000 Pd\n0.797790 0.857472 0.717452 C\n0.857472 0.797790 0.217452 C\n0.405039 0.754096 0.533613 C\n0.754096 0.405039 0.033613 C\n0.245904 0.594961 0.966387 C\n0.594961 0.245904 0.466387 C\n0.142528 0.202210 0.782548 C\n0.202210 0.142528 0.282548 C\n0.904322 0.945908 0.655819 S\n0.945908 0.904322 0.155819 S\n0.746042 0.410428 0.840337 S\n0.410428 0.746042 0.340337 S\n0.589572 0.253958 0.659663 S\n0.253958 0.589572 0.159663 S\n0.054093 0.095678 0.844181 S\n0.095678 0.054092 0.344181 S\n0.677747 0.920401 0.793406 N\n0.920401 0.677747 0.293406 N\n0.842479 0.720311 0.687102 N\n0.720311 0.842479 0.187102 N\n0.517296 0.665629 0.606546 N\n0.665629 0.517296 0.106546 N\n0.295698 0.843119 0.610717 N\n0.843119 0.295698 0.110717 N\n0.156881 0.704302 0.889283 N\n0.704302 0.156881 0.389283 N\n0.334371 0.482704 0.893454 N\n0.482704 0.334371 0.393454 N\n0.279689 0.157521 0.812898 N\n0.157521 0.279689 0.312898 N\n0.079599 0.322253 0.706594 N\n0.322253 0.079599 0.206594 N\n0.449189 0.815895 0.942073 Cl\n0.815895 0.449189 0.442073 Cl\n0.184105 0.550811 0.557927 Cl\n0.550811 0.184105 0.057927 Cl\n",
"nsites": 70,
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],
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"formula_full": "H32 Pd2 C8 S8 N16 Cl4",
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"nelements": 4,
"elements": [
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"H",
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],
"chemical_system": "B-H-O-Zn",
"density": 2.241427855784395,
"density_atomic": 0.10767288870317254,
"volume": 873.0145641316886,
"volume_molar": 5.592996373118166,
"formula_full": "Zn2 B24 H20 O48",
"formula_reduced": "ZnB12(H5O12)2",
"formula_anonymous": "AB10C12D24",
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"formation_energy": null,
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"total_magnetization": 0.0030945,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.720000Z",
"spacegroup": 14
},
{
"id": "mp-641571",
"created_at": "2022-09-04T14:39:48.749449Z",
"structure_string": "Ce14 Al14 Pd14\n1.0\n4.241413 0.000000 0.000000\n0.000000 7.173281 0.000000\n0.000000 0.000000 28.693655\nCe Al Pd\n14 14 14\ndirect\n0.000000 0.487826 0.091379 Ce\n0.000000 0.857210 0.000000 Ce\n0.500000 0.006553 0.623144 Ce\n0.000000 0.993447 0.123144 Ce\n0.000000 0.487826 0.908621 Ce\n0.500000 0.142790 0.500000 Ce\n0.000000 0.993447 0.876856 Ce\n0.500000 0.641730 0.717048 Ce\n0.500000 0.512174 0.591379 Ce\n0.500000 0.512174 0.408621 Ce\n0.000000 0.358270 0.782952 Ce\n0.500000 0.641730 0.282952 Ce\n0.000000 0.358270 0.217048 Ce\n0.500000 0.006553 0.376856 Ce\n0.500000 0.011411 0.785305 Al\n0.000000 0.988589 0.285305 Al\n0.500000 0.660138 0.165898 Al\n0.500000 0.510955 0.000000 Al\n0.000000 0.489045 0.500000 Al\n0.500000 0.660138 0.834102 Al\n0.000000 0.339862 0.665898 Al\n0.000000 0.835172 0.449945 Al\n0.000000 0.835172 0.550055 Al\n0.500000 0.011411 0.214695 Al\n0.500000 0.164828 0.050055 Al\n0.000000 0.988589 0.714695 Al\n0.000000 0.339862 0.334102 Al\n0.500000 0.164828 0.949945 Al\n0.000000 0.791369 0.790864 Pd\n0.500000 0.275905 0.853278 Pd\n0.000000 0.724095 0.646722 Pd\n0.500000 0.208631 0.290864 Pd\n0.000000 0.221245 0.572323 Pd\n0.500000 0.778755 0.072323 Pd\n0.000000 0.221245 0.427677 Pd\n0.500000 0.778755 0.927677 Pd\n0.500000 0.208631 0.709136 Pd\n0.500000 0.275905 0.146722 Pd\n0.000000 0.791369 0.209136 Pd\n0.000000 0.724095 0.353278 Pd\n0.000000 0.278514 0.000000 Pd\n0.500000 0.721486 0.500000 Pd\n",
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],
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"updated_at": "2021-11-28T01:34:31.011000Z",
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}
]
}