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{
"id": "mp-1103104",
"created_at": "2022-09-04T14:42:09.436307Z",
"structure_string": "K2 Pt2 N2 Cl6\n1.0\n2.172222 -8.795211 0.000000\n2.172222 8.795211 0.000000\n0.000000 0.000000 9.450534\nK Pt N Cl\n2 2 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.840049 0.159951 0.250000 Pt\n0.159951 0.840049 0.750000 Pt\n0.740573 0.259427 0.250000 N\n0.259427 0.740573 0.750000 N\n0.980835 0.019165 0.250000 Cl\n0.019165 0.980835 0.750000 Cl\n0.854277 0.145723 0.494586 Cl\n0.145723 0.854277 0.505414 Cl\n0.854277 0.145723 0.005414 Cl\n0.145723 0.854277 0.994586 Cl\n",
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"volume": 361.10775496619897,
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"formula_full": "K2 Pt2 N2 Cl6",
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"spacegroup": 63
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{
"id": "mp-1195146",
"created_at": "2022-09-04T14:42:09.502960Z",
"structure_string": "Na4 Ni1 Mo6 H38 O40\n1.0\n-7.529767 -0.037884 -2.622792\n-0.136299 9.896148 3.715091\n7.725057 0.127119 -9.842398\nNa Ni Mo H O\n4 1 6 38 40\ndirect\n0.804291 0.860464 0.581099 Na\n0.195709 0.139536 0.418901 Na\n0.204930 0.860273 0.800172 Na\n0.795070 0.139727 0.199828 Na\n0.000000 0.500000 0.000000 Ni\n0.872877 0.263410 0.728976 Mo\n0.127123 0.736590 0.271024 Mo\n0.250925 0.270351 0.953021 Mo\n0.749075 0.729649 0.046979 Mo\n0.366217 0.497535 0.231111 Mo\n0.633783 0.502465 0.768889 Mo\n0.007534 0.541258 0.795295 H\n0.992466 0.458742 0.204705 H\n0.888881 0.235853 0.955011 H\n0.111119 0.764147 0.044989 H\n0.354802 0.558611 0.026746 H\n0.645198 0.441389 0.973254 H\n0.574800 0.801738 0.331043 H\n0.425200 0.198262 0.668957 H\n0.758464 0.787238 0.315113 H\n0.241536 0.212762 0.684887 H\n0.396766 0.730009 0.500386 H\n0.603234 0.269991 0.499614 H\n0.476396 0.782387 0.637828 H\n0.523604 0.217613 0.362172 H\n0.933884 0.939428 0.849771 H\n0.066116 0.060572 0.150229 H\n0.843926 0.787404 0.817670 H\n0.156074 0.212596 0.182330 H\n0.134033 0.838629 0.544572 H\n0.865967 0.161371 0.455428 H\n0.197548 0.993397 0.620821 H\n0.802452 0.006603 0.379179 H\n0.795067 0.590389 0.442862 H\n0.204933 0.409611 0.557138 H\n0.755400 0.585571 0.557205 H\n0.244600 0.414429 0.442795 H\n0.372915 0.794575 0.017087 H\n0.627085 0.205425 0.982913 H\n0.349546 0.944779 0.049170 H\n0.650454 0.055221 0.950830 H\n0.591974 0.820133 0.839609 H\n0.408026 0.179867 0.160391 H\n0.586431 0.934631 0.781705 H\n0.413569 0.065369 0.218295 H\n0.221771 0.567411 0.727142 H\n0.778229 0.432589 0.272858 H\n0.042661 0.601820 0.644621 H\n0.957339 0.398180 0.355379 H\n0.931455 0.487915 0.824400 O\n0.068545 0.512085 0.175600 O\n0.964598 0.292975 0.929395 O\n0.035402 0.707025 0.070605 O\n0.272209 0.492265 0.039797 O\n0.727791 0.507735 0.960203 O\n0.141869 0.287731 0.796961 O\n0.858131 0.712269 0.203039 O\n0.282761 0.304507 0.125972 O\n0.717239 0.695493 0.874028 O\n0.357889 0.690482 0.266227 O\n0.642111 0.309518 0.733773 O\n0.866865 0.283990 0.593229 O\n0.133135 0.716010 0.406771 O\n0.804109 0.089938 0.695763 O\n0.195891 0.910062 0.304237 O\n0.200213 0.095161 0.919071 O\n0.799787 0.904839 0.080929 O\n0.480672 0.309368 0.967896 O\n0.519328 0.690632 0.032104 O\n0.600101 0.519373 0.259345 O\n0.399899 0.480627 0.740655 O\n0.347022 0.467266 0.357090 O\n0.652978 0.532734 0.642910 O\n0.706670 0.843337 0.368292 O\n0.293330 0.156663 0.631708 O\n0.508396 0.779829 0.568438 O\n0.491604 0.220171 0.431562 O\n0.895334 0.852430 0.786285 O\n0.104666 0.147570 0.213715 O\n0.128892 0.905879 0.615281 O\n0.871108 0.094121 0.384719 O\n0.845741 0.626187 0.530318 O\n0.154259 0.373813 0.469682 O\n0.281887 0.851557 0.001672 O\n0.718113 0.148443 0.998328 O\n0.522424 0.888908 0.819813 O\n0.477576 0.111092 0.180187 O\n0.127213 0.620842 0.728114 O\n0.872787 0.379158 0.271886 O\n",
"nsites": 89,
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"elements": [
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],
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"density": 2.490526771650876,
"density_atomic": 0.09503611504085743,
"volume": 936.4860922791045,
"volume_molar": 6.336686592682153,
"formula_full": "Na4 Ni1 Mo6 H38 O40",
"formula_reduced": "Na4NiMo6(H19O20)2",
"formula_anonymous": "AB4C6D38E40",
"energy": -538.35692862,
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"energy_uncorrected": -489.12392862,
"band_gap": 2.8117,
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"updated_at": "2021-11-28T01:35:37.794000Z",
"spacegroup": 2
},
{
"id": "mp-1234017",
"created_at": "2022-09-04T14:42:06.159375Z",
"structure_string": "K8 Mg1 Mn4 O16\n1.0\n6.323619 -0.125429 -0.187431\n-0.174300 8.033055 -0.111039\n-5.009226 -0.034287 10.577058\nK Mg Mn O\n8 1 4 16\ndirect\n0.253123 0.636904 0.949157 K\n0.478261 0.517364 0.715766 K\n0.195079 0.804604 0.416755 K\n0.390523 0.036661 0.763262 K\n0.484310 0.004230 0.216273 K\n0.784321 0.223686 0.575590 K\n0.532302 0.508846 0.292996 K\n0.824594 0.287957 0.089994 K\n0.894776 0.937573 0.834374 Mg\n0.155833 0.221962 0.932268 Mn\n0.141844 0.271446 0.418500 Mn\n0.850952 0.746872 0.578805 Mn\n0.871403 0.763266 0.074654 Mn\n0.232620 0.011863 0.938318 O\n0.258752 0.329509 0.843225 O\n0.228207 0.241222 0.574025 O\n0.152819 0.753414 0.661610 O\n0.213867 0.464944 0.397749 O\n0.279982 0.138214 0.369462 O\n0.844247 0.181588 0.852130 O\n0.792023 0.754773 0.910413 O\n0.250240 0.308930 0.079560 O\n0.164225 0.731842 0.156085 O\n0.745661 0.893859 0.650120 O\n0.739154 0.555852 0.585271 O\n0.845752 0.243884 0.338643 O\n0.762461 0.800613 0.424901 O\n0.715418 0.611628 0.104950 O\n0.813085 0.949827 0.110701 O\n",
"nsites": 29,
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"elements": [
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],
"chemical_system": "K-Mg-Mn-O",
"density": 2.5494506786302944,
"density_atomic": 0.05477642245322365,
"volume": 529.4248638593468,
"volume_molar": 10.99403811036146,
"formula_full": "K8 Mg1 Mn4 O16",
"formula_reduced": "K8MgMn4O16",
"formula_anonymous": "AB4C8D16",
"energy": -177.56709490999998,
"energy_per_atom": -6.12300327275862,
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"updated_at": "2021-11-28T01:35:33.938000Z",
"spacegroup": 1
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{
"id": "mp-1662205",
"created_at": "2022-09-04T14:42:09.416480Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n-0.068041 -0.000101 4.979918\n7.291427 -0.000042 0.103226\n-0.000059 9.590475 -0.000189\nLi Co P O\n4 4 4 16\ndirect\n0.101001 0.233479 0.435575 Li\n0.899000 0.766520 0.935582 Li\n0.598528 0.265240 0.652535 Li\n0.401476 0.734756 0.152536 Li\n0.795672 0.415964 0.072993 Co\n0.204331 0.584039 0.572991 Co\n0.294153 0.085024 0.023545 Co\n0.705843 0.914982 0.523545 Co\n0.868177 0.004430 0.197930 P\n0.131839 0.995570 0.697935 P\n0.366041 0.493532 0.896826 P\n0.633950 0.506474 0.396812 P\n0.900927 0.011429 0.358033 O\n0.099080 0.988572 0.858031 O\n0.570576 0.982821 0.155927 O\n0.429430 0.017179 0.655933 O\n0.958404 0.146284 0.628519 O\n0.041594 0.853717 0.128519 O\n0.988541 0.191720 0.141030 O\n0.011461 0.808280 0.641026 O\n0.487679 0.309726 0.958934 O\n0.512318 0.690271 0.458937 O\n0.604335 0.520917 0.236742 O\n0.395661 0.479084 0.736738 O\n0.068528 0.516602 0.938990 O\n0.931462 0.483394 0.438991 O\n0.461279 0.351905 0.461338 O\n0.538714 0.648088 0.961344 O\n",
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"density": 3.0673216424550698,
"density_atomic": 0.08038947501303756,
"volume": 348.3043022169129,
"volume_molar": 7.491205483085106,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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{
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"structure_string": "Cd4 Tc4 O12\n1.0\n5.457801 0.000000 0.000000\n0.000000 5.548414 0.000000\n0.000000 0.000000 7.891164\nCd Tc O\n4 4 12\ndirect\n0.507897 0.545410 0.250000 Cd\n0.992103 0.045410 0.250000 Cd\n0.492103 0.454590 0.750000 Cd\n0.007897 0.954590 0.750000 Cd\n0.000000 0.500000 0.000000 Tc\n0.500000 0.000000 0.500000 Tc\n0.000000 0.500000 0.500000 Tc\n0.500000 0.000000 0.000000 Tc\n0.806535 0.804545 0.053789 O\n0.693465 0.304545 0.446211 O\n0.193465 0.195455 0.553789 O\n0.306535 0.695455 0.946211 O\n0.193465 0.195455 0.946211 O\n0.306535 0.695455 0.553789 O\n0.806535 0.804545 0.446211 O\n0.693465 0.304545 0.053789 O\n0.399014 0.956636 0.250000 O\n0.100986 0.456636 0.250000 O\n0.600986 0.043364 0.750000 O\n0.899014 0.543364 0.750000 O\n",
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"formula_full": "Cd4 Tc4 O12",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:42:05.167191Z",
"structure_string": "Ba1 Na1 Gd1 W1 O6\n1.0\n-0.000000 -4.234763 -4.234763\n4.234763 -0.000000 -4.234763\n4.234763 -4.234763 -0.000000\nBa Na Gd W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 W\n0.731049 0.268951 0.268951 O\n0.268951 0.731049 0.731049 O\n0.731049 0.268951 0.731049 O\n0.268951 0.731049 0.268951 O\n0.731049 0.731049 0.268951 O\n0.268951 0.268951 0.731049 O\n",
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"elements": [
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"density": 6.531294914107622,
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"volume": 151.88585328727765,
"volume_molar": 9.146779879486948,
"formula_full": "Ba1 Na1 Gd1 W1 O6",
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{
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"structure_string": "Cu9 P8 O32\n1.0\n8.790992 0.000000 0.000000\n-2.551701 8.591417 0.000000\n-1.507854 -3.943142 8.136767\nCu P O\n9 8 32\ndirect\n0.791093 0.275129 0.068677 Cu\n0.716094 0.889453 0.440804 Cu\n0.351016 0.686110 0.444859 Cu\n0.000000 0.500000 0.500000 Cu\n0.648984 0.313890 0.555141 Cu\n0.000000 0.000000 0.000000 Cu\n0.283906 0.110547 0.559196 Cu\n0.208907 0.724871 0.931323 Cu\n0.500000 0.500000 0.000000 Cu\n0.596552 0.068302 0.712861 P\n0.836040 0.623535 0.898548 P\n0.350363 0.578945 0.733603 P\n0.030132 0.881181 0.649301 P\n0.969868 0.118819 0.350699 P\n0.649637 0.421055 0.266397 P\n0.163960 0.376465 0.101452 P\n0.403448 0.931698 0.287139 P\n0.090385 0.741511 0.548612 O\n0.285693 0.483208 0.039696 O\n0.570218 0.911221 0.279050 O\n0.880604 0.939305 0.343567 O\n0.584626 0.244102 0.110233 O\n0.594312 0.555178 0.227865 O\n0.185420 0.199734 0.060824 O\n0.844870 0.460760 0.287877 O\n0.309369 0.930065 0.129569 O\n0.690631 0.069935 0.870431 O\n0.984065 0.342990 0.009874 O\n0.714307 0.516792 0.960304 O\n0.429782 0.088779 0.720950 O\n0.119396 0.060695 0.656433 O\n0.415374 0.755898 0.889767 O\n0.405688 0.444822 0.772135 O\n0.814580 0.800266 0.939176 O\n0.155130 0.539240 0.712123 O\n0.716451 0.202644 0.674603 O\n0.283549 0.797356 0.325397 O\n0.805105 0.532049 0.708709 O\n0.159995 0.164212 0.412793 O\n0.442455 0.117722 0.433103 O\n0.398765 0.582132 0.583139 O\n0.067822 0.885118 0.824145 O\n0.909615 0.258489 0.451388 O\n0.601235 0.417868 0.416861 O\n0.557545 0.882278 0.566897 O\n0.840005 0.835788 0.587207 O\n0.194895 0.467951 0.291291 O\n0.932178 0.114882 0.175855 O\n0.015935 0.657010 0.990126 O\n",
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"formula_full": "Cu9 P8 O32",
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{
"id": "mp-1046784",
"created_at": "2022-09-04T14:42:07.295975Z",
"structure_string": "Ba2 Tl2 V4 O12\n1.0\n3.387927 0.000000 0.000000\n-0.001654 3.458363 0.000000\n-1.618437 -1.657005 26.838911\nBa Tl V O\n2 2 4 12\ndirect\n0.825197 0.863575 0.672584 Ba\n0.165640 0.153840 0.327081 Ba\n0.270919 0.288804 0.551647 Tl\n0.721810 0.727042 0.446928 Tl\n0.484247 0.416707 0.915596 V\n0.612541 0.591602 0.208385 V\n0.362517 0.421655 0.791220 V\n0.536117 0.568668 0.085203 V\n0.129114 0.609635 0.246698 O\n0.969499 0.413985 0.885631 O\n0.765091 0.781768 0.539453 O\n0.522797 0.055647 0.059056 O\n0.226172 0.231983 0.456057 O\n0.398629 0.932081 0.814298 O\n0.852039 0.404544 0.752819 O\n0.682840 0.672585 0.363403 O\n0.597978 0.080900 0.185221 O\n0.496887 0.930379 0.941697 O\n0.050726 0.575974 0.115396 O\n0.308760 0.344985 0.635849 O\n",
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"formula_full": "Ba2 Tl2 V4 O12",
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