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{
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{
"id": "mp-1047854",
"created_at": "2022-09-04T14:41:11.723254Z",
"structure_string": "Ca2 V6 P6 O26\n1.0\n6.385837 0.000000 0.000000\n0.000000 7.655609 0.000000\n0.000000 1.821631 10.337379\nCa V P O\n2 6 6 26\ndirect\n0.750000 0.345287 0.193596 Ca\n0.250000 0.654713 0.806404 Ca\n0.250000 0.641650 0.198989 V\n0.750000 0.358350 0.801011 V\n0.250000 0.220551 0.437549 V\n0.500000 0.000000 0.000000 V\n0.750000 0.779449 0.562451 V\n0.000000 0.000000 0.000000 V\n0.250000 0.785257 0.487262 P\n0.750000 0.214743 0.512738 P\n0.250000 0.260781 0.763058 P\n0.750000 0.739219 0.236942 P\n0.750000 0.683126 0.887913 P\n0.250000 0.316874 0.112087 P\n0.750000 0.641094 0.746959 O\n0.560148 0.250261 0.417177 O\n0.250000 0.209527 0.629895 O\n0.548034 0.788298 0.904663 O\n0.750000 0.341777 0.609653 O\n0.750000 0.122097 0.910202 O\n0.250000 0.658223 0.390347 O\n0.048034 0.211702 0.095337 O\n0.250000 0.978640 0.412744 O\n0.750000 0.021360 0.587256 O\n0.062264 0.380554 0.787482 O\n0.250000 0.877903 0.089798 O\n0.562264 0.619446 0.212518 O\n0.750000 0.492635 0.967355 O\n0.750000 0.790473 0.370105 O\n0.451966 0.211702 0.095337 O\n0.939852 0.250261 0.417177 O\n0.439852 0.749739 0.582823 O\n0.437736 0.380554 0.787482 O\n0.250000 0.358906 0.253041 O\n0.750000 0.910784 0.131378 O\n0.250000 0.089216 0.868622 O\n0.937736 0.619446 0.212518 O\n0.951966 0.788298 0.904663 O\n0.060148 0.749739 0.582823 O\n0.250000 0.507365 0.032645 O\n",
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},
{
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"created_at": "2022-09-04T14:39:21.759290Z",
"structure_string": "Sc4 W10 Se6 O24\n1.0\n7.545462 0.000000 0.000000\n0.493953 10.281709 0.000000\n3.090280 0.752682 10.433463\nSc W Se O\n4 10 6 24\ndirect\n0.690961 0.436085 0.724220 Sc\n0.397044 0.236821 0.396392 Sc\n0.367941 0.773362 0.410198 Sc\n0.085231 0.073908 0.025827 Sc\n0.772904 0.822224 0.873007 W\n0.188266 0.960138 0.762945 W\n0.118162 0.631369 0.897858 W\n0.677247 0.516647 0.982862 W\n0.001087 0.909796 0.533727 W\n0.015189 0.359899 0.827630 W\n0.739751 0.638881 0.218190 W\n0.968312 0.213329 0.564839 W\n0.838305 0.345618 0.182699 W\n0.726419 0.106090 0.933533 W\n0.355126 0.298963 0.069743 Se\n0.447842 0.185611 0.716456 Se\n0.530552 0.762707 0.680613 Se\n0.240873 0.772227 0.118335 Se\n0.703383 0.980006 0.281116 Se\n0.129183 0.504559 0.468370 Se\n0.098257 0.908999 0.143733 O\n0.604405 0.303653 0.018515 O\n0.347048 0.142080 0.020502 O\n0.182290 0.643648 0.527915 O\n0.196645 0.179713 0.764533 O\n0.999991 0.080253 0.439181 O\n0.488425 0.048718 0.339130 O\n0.311751 0.275539 0.231883 O\n0.252382 0.748911 0.747426 O\n0.595492 0.602899 0.656291 O\n0.505530 0.206096 0.552429 O\n0.237407 0.723666 0.273519 O\n0.340880 0.428891 0.440220 O\n0.814639 0.475392 0.307488 O\n0.827243 0.809135 0.682972 O\n0.816339 0.244170 0.765846 O\n0.994736 0.420081 0.622342 O\n0.612223 0.830367 0.258763 O\n0.682782 0.708926 0.037288 O\n0.443888 0.346578 0.760188 O\n0.992883 0.264819 0.014193 O\n0.535276 0.813571 0.525547 O\n0.780401 0.047278 0.121179 O\n0.081110 0.658576 0.093658 O\n",
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"elements": [
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"Se",
"O"
],
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"volume": 809.4306110909323,
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"formula_full": "Sc4 W10 Se6 O24",
"formula_reduced": "Sc2W5(SeO4)3",
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"updated_at": "2021-11-28T01:34:37.325000Z",
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},
{
"id": "mp-1245035",
"created_at": "2022-09-04T14:41:48.043761Z",
"structure_string": "Zn50 S50\n1.0\n13.222777 0.257808 -0.865388\n0.232372 13.073184 -0.569484\n-0.818909 -0.569021 14.090419\nZn S\n50 50\ndirect\n0.380810 0.855027 0.474320 Zn\n0.402805 0.590738 0.447920 Zn\n0.014478 0.939825 0.811879 Zn\n0.589440 0.441947 0.281933 Zn\n0.209789 0.860840 0.536135 Zn\n0.495874 0.005313 0.304188 Zn\n0.787061 0.844001 0.299928 Zn\n0.295884 0.179837 0.235876 Zn\n0.468079 0.539660 0.963822 Zn\n0.879744 0.723820 0.119120 Zn\n0.725184 0.371669 0.789250 Zn\n0.484861 0.979613 0.906340 Zn\n0.261078 0.154654 0.624074 Zn\n0.641625 0.136820 0.860327 Zn\n0.784381 0.889691 0.749008 Zn\n0.670707 0.607983 0.120748 Zn\n0.190715 0.665406 0.761344 Zn\n0.999632 0.030225 0.658247 Zn\n0.253202 0.224563 0.960682 Zn\n0.007560 0.382227 0.923868 Zn\n0.290264 0.981459 0.974472 Zn\n0.173243 0.996334 0.751487 Zn\n0.584364 0.445936 0.560885 Zn\n0.379379 0.814922 0.660503 Zn\n0.691369 0.579134 0.491452 Zn\n0.115067 0.759053 0.987441 Zn\n0.531257 0.286361 0.982422 Zn\n0.839055 0.311308 0.277853 Zn\n0.040710 0.338667 0.601518 Zn\n0.483209 0.323116 0.664631 Zn\n0.650420 0.617330 0.660796 Zn\n0.569602 0.953209 0.634158 Zn\n0.918725 0.067257 0.225773 Zn\n0.472828 0.229616 0.139192 Zn\n0.431909 0.506488 0.657252 Zn\n0.410203 0.715780 0.955783 Zn\n0.768063 0.142943 0.625188 Zn\n0.238103 0.556230 0.334002 Zn\n0.221666 0.482643 0.854124 Zn\n0.887796 0.043937 0.417318 Zn\n0.818981 0.608969 0.891220 Zn\n0.620390 0.889280 0.481365 Zn\n0.400836 0.413586 0.115118 Zn\n0.916051 0.543567 0.316711 Zn\n0.237243 0.597831 0.521948 Zn\n0.144290 0.364907 0.183939 Zn\n0.958441 0.936350 0.028005 Zn\n0.856767 0.328134 0.053477 Zn\n0.818166 0.386743 0.513753 Zn\n0.373276 0.285217 0.414216 Zn\n0.431677 0.878077 0.017258 S\n0.684240 0.366640 0.073147 S\n0.073605 0.641960 0.347352 S\n0.077230 0.247434 0.792372 S\n0.257131 0.497363 0.180663 S\n0.125926 0.931899 0.955469 S\n0.028188 0.795734 0.115705 S\n0.800248 0.671835 0.247163 S\n0.707463 0.049491 0.737814 S\n0.960153 0.213521 0.681095 S\n0.897916 0.840074 0.869849 S\n0.507484 0.892394 0.762398 S\n0.212818 0.819017 0.702849 S\n0.522910 0.555609 0.168207 S\n0.779776 0.737749 0.648607 S\n0.950563 0.402809 0.195481 S\n0.582479 0.105454 0.996623 S\n0.855425 0.298827 0.890595 S\n0.472277 0.665344 0.611199 S\n0.108360 0.285803 0.027371 S\n0.486046 0.724644 0.388669 S\n0.678881 0.542572 0.802473 S\n0.352930 0.911878 0.304264 S\n0.941156 0.918191 0.309308 S\n0.325163 0.126433 0.086093 S\n0.146053 0.031416 0.567032 S\n0.413030 0.767310 0.256263 S\n0.473792 0.178800 0.302440 S\n0.757072 0.469693 0.370898 S\n0.056114 0.533164 0.777744 S\n0.739854 0.698053 0.010768 S\n0.184621 0.298042 0.709008 S\n0.301265 0.091157 0.840573 S\n0.932024 0.191669 0.358959 S\n0.401655 0.199246 0.559519 S\n0.203919 0.279530 0.330510 S\n0.746396 0.749567 0.499737 S\n0.661308 0.956965 0.343659 S\n0.717684 0.311455 0.609423 S\n0.258452 0.523533 0.669146 S\n0.345917 0.386248 0.939119 S\n0.098294 0.710984 0.490011 S\n0.993261 0.562883 0.909704 S\n0.240804 0.658804 0.926860 S\n0.667435 0.295018 0.196877 S\n0.846981 0.001808 0.557745 S\n0.483840 0.427551 0.408732 S\n0.970113 0.457581 0.515613 S\n0.571347 0.293495 0.815609 S\n0.884140 0.088489 0.072444 S\n",
"nsites": 100,
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"elements": [
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"S"
],
"chemical_system": "S-Zn",
"density": 3.3420416957419032,
"density_atomic": 0.04129561836900513,
"volume": 2421.5644165061362,
"volume_molar": 14.583001775607219,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
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"energy": -332.42276296,
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"updated_at": "2021-11-28T01:35:26.563000Z",
"spacegroup": 1
},
{
"id": "mp-765458",
"created_at": "2022-09-04T14:47:01.547934Z",
"structure_string": "Li4 Ni2 P10 O30\n1.0\n5.847156 3.866984 0.000000\n-5.847156 3.866984 0.000000\n0.000000 3.000978 13.212912\nLi Ni P O\n4 2 10 30\ndirect\n0.743248 0.250711 0.711456 Li\n0.250711 0.743248 0.211456 Li\n0.200807 0.376446 0.615824 Li\n0.376446 0.200807 0.115824 Li\n0.156243 0.900249 0.774370 Ni\n0.900249 0.156243 0.274370 Ni\n0.347297 0.962704 0.529904 P\n0.715706 0.610860 0.549889 P\n0.626253 0.819115 0.828494 P\n0.962704 0.347297 0.029904 P\n0.610860 0.715706 0.049889 P\n0.819115 0.626253 0.328494 P\n0.823339 0.092682 0.522192 P\n0.092682 0.823339 0.022192 P\n0.225982 0.446411 0.822911 P\n0.446411 0.225982 0.322911 P\n0.844489 0.839653 0.794294 O\n0.839653 0.844489 0.294294 O\n0.772101 0.513920 0.639722 O\n0.513920 0.772101 0.139722 O\n0.785863 0.852116 0.552849 O\n0.852116 0.785863 0.052849 O\n0.598171 0.845461 0.947360 O\n0.845461 0.598171 0.447360 O\n0.547414 0.966882 0.774576 O\n0.966882 0.547414 0.274576 O\n0.748768 0.299319 0.002613 O\n0.299319 0.748768 0.502613 O\n0.178030 0.925265 0.914199 O\n0.481881 0.510076 0.549003 O\n0.925265 0.178030 0.414199 O\n0.468249 0.576657 0.833126 O\n0.510076 0.481881 0.049003 O\n0.576657 0.468249 0.333126 O\n0.926009 0.206405 0.600578 O\n0.206405 0.926009 0.100578 O\n0.587655 0.078717 0.541687 O\n0.078717 0.587655 0.041687 O\n0.127082 0.592931 0.788006 O\n0.592931 0.127082 0.288006 O\n0.120639 0.326368 0.939130 O\n0.326368 0.120639 0.439130 O\n0.219598 0.282588 0.760103 O\n0.282588 0.219598 0.260103 O\n0.216684 0.977735 0.623513 O\n0.977735 0.216684 0.123513 O\n",
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],
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"formula_full": "Li4 Ni2 P10 O30",
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{
"id": "mp-1370903",
"created_at": "2022-09-04T14:45:57.539790Z",
"structure_string": "Mn4 Zn4 P8 O28\n1.0\n-0.236969 -5.838142 4.266153\n7.575066 5.575116 3.685903\n-5.820960 5.832393 1.825754\nMn Zn P O\n4 4 8 28\ndirect\n0.783296 0.286002 0.596482 Mn\n0.216856 0.714040 0.403578 Mn\n0.784192 0.786077 0.096741 Mn\n0.215834 0.213917 0.903288 Mn\n0.111934 0.626885 0.799018 Zn\n0.111907 0.126963 0.299145 Zn\n0.887999 0.873010 0.700856 Zn\n0.888130 0.373159 0.200981 Zn\n0.762924 0.581141 0.407153 P\n0.762685 0.081099 0.907206 P\n0.237260 0.918909 0.092775 P\n0.237148 0.418864 0.592845 P\n0.690074 0.980852 0.352644 P\n0.690100 0.480921 0.852700 P\n0.309953 0.519096 0.147296 P\n0.309835 0.019113 0.647350 P\n0.478143 0.915810 0.164808 O\n0.477987 0.415721 0.665008 O\n0.522063 0.584271 0.334967 O\n0.521803 0.084187 0.835179 O\n0.768074 0.429224 0.398172 O\n0.767994 0.929205 0.898194 O\n0.231959 0.070800 0.101769 O\n0.231999 0.570782 0.601826 O\n0.345919 0.610796 0.016616 O\n0.346003 0.110922 0.516807 O\n0.653860 0.889018 0.483163 O\n0.654130 0.389213 0.983369 O\n0.137622 0.544338 0.199024 O\n0.137313 0.044272 0.698896 O\n0.862609 0.955691 0.301114 O\n0.862451 0.455698 0.800989 O\n0.132576 0.834674 0.902893 O\n0.132600 0.334689 0.402949 O\n0.867417 0.665313 0.597049 O\n0.867370 0.165312 0.097102 O\n0.139885 0.845894 0.207093 O\n0.139459 0.345850 0.706954 O\n0.860625 0.654164 0.293058 O\n0.860084 0.154133 0.792915 O\n0.284201 0.366957 0.104087 O\n0.284199 0.867002 0.604073 O\n0.715748 0.132962 0.395971 O\n0.715777 0.633051 0.895891 O\n",
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"formula_full": "Mn4 Zn4 P8 O28",
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},
{
"id": "mp-771138",
"created_at": "2022-09-04T14:43:02.095467Z",
"structure_string": "Na8 Fe4 C4 S4 O28\n1.0\n0.146445 0.009179 5.274053\n18.302865 0.016369 0.034607\n0.005946 6.815208 0.011359\nNa Fe C S O\n8 4 4 4 28\ndirect\n0.228483 0.103915 0.995135 Na\n0.229710 0.603804 0.995570 Na\n0.230890 0.104699 0.503484 Na\n0.232219 0.604083 0.504590 Na\n0.771159 0.396625 0.495095 Na\n0.768500 0.895746 0.494949 Na\n0.767009 0.396741 0.005877 Na\n0.770274 0.895734 0.004552 Na\n0.773891 0.679300 0.750186 Fe\n0.222822 0.321045 0.249200 Fe\n0.770557 0.179271 0.749256 Fe\n0.227135 0.820542 0.249778 Fe\n0.726921 0.040837 0.749541 C\n0.727841 0.540766 0.750172 C\n0.273443 0.459104 0.250773 C\n0.271944 0.959145 0.249695 C\n0.725430 0.211295 0.249759 S\n0.726427 0.711444 0.250171 S\n0.274145 0.288553 0.750227 S\n0.274388 0.788296 0.749675 S\n0.307127 0.027217 0.249965 O\n0.312222 0.527015 0.250409 O\n0.691448 0.472744 0.750090 O\n0.694385 0.972646 0.749722 O\n0.950354 0.070152 0.749578 O\n0.952565 0.569060 0.750005 O\n0.047782 0.431510 0.248779 O\n0.047724 0.930494 0.249458 O\n0.534324 0.089113 0.749314 O\n0.537263 0.589758 0.750477 O\n0.463054 0.409588 0.253382 O\n0.463184 0.910324 0.249600 O\n0.166267 0.213689 0.750030 O\n0.167213 0.713171 0.749748 O\n0.834328 0.286374 0.247057 O\n0.833384 0.786563 0.250036 O\n0.440994 0.219199 0.254242 O\n0.441124 0.718876 0.250695 O\n0.559595 0.280917 0.750404 O\n0.559609 0.780839 0.749313 O\n0.809767 0.170272 0.072444 O\n0.813956 0.670924 0.072883 O\n0.815340 0.171038 0.426802 O\n0.813651 0.670662 0.427057 O\n0.188884 0.329818 0.573396 O\n0.187349 0.829055 0.572717 O\n0.187138 0.329242 0.927732 O\n0.186781 0.828795 0.926979 O\n",
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