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{
"id": "mp-1202409",
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"structure_string": "In2 Ge4 P2 H48 C16\n1.0\n9.813482 0.000000 0.000000\n4.489851 9.266609 0.000000\n1.718697 1.713096 10.069985\nIn Ge P H C\n2 4 2 48 16\ndirect\n0.963534 0.357331 0.929650 In\n0.036466 0.642669 0.070350 In\n0.751183 0.807808 0.763529 Ge\n0.248817 0.192192 0.236471 Ge\n0.172790 0.630639 0.665419 Ge\n0.827210 0.369361 0.334581 Ge\n0.982509 0.616170 0.833292 P\n0.017491 0.383830 0.166708 P\n0.582745 0.702299 0.921141 H\n0.417255 0.297701 0.078859 H\n0.619530 0.822921 0.997361 H\n0.380470 0.177079 0.002639 H\n0.484036 0.895928 0.875264 H\n0.515964 0.104072 0.124736 H\n0.844764 0.006026 0.651140 H\n0.155236 0.993974 0.348860 H\n0.648022 0.085799 0.706463 H\n0.351978 0.914201 0.293537 H\n0.788216 0.019017 0.822915 H\n0.211784 0.980983 0.177085 H\n0.678458 0.680059 0.616840 H\n0.321542 0.319941 0.383160 H\n0.577806 0.874082 0.580836 H\n0.422194 0.125918 0.419164 H\n0.770500 0.788332 0.516044 H\n0.229500 0.211668 0.483956 H\n0.015891 0.763802 0.462235 H\n0.984109 0.236198 0.537765 H\n0.210646 0.663298 0.413985 H\n0.789354 0.336702 0.586015 H\n0.090078 0.569836 0.470473 H\n0.909922 0.430164 0.529527 H\n0.126916 0.898006 0.658577 H\n0.873084 0.101994 0.341423 H\n0.263699 0.777413 0.773578 H\n0.736301 0.222587 0.226422 H\n0.317410 0.792476 0.599602 H\n0.682590 0.207524 0.400398 H\n0.394430 0.427399 0.789832 H\n0.605570 0.572601 0.210168 H\n0.331823 0.354897 0.680326 H\n0.668177 0.645103 0.319674 H\n0.445153 0.454991 0.615567 H\n0.554847 0.545009 0.384433 H\n0.257135 0.163345 0.853766 H\n0.742865 0.836655 0.146234 H\n0.139447 0.066291 0.909370 H\n0.860553 0.933709 0.090630 H\n0.126720 0.171924 0.747254 H\n0.873280 0.828076 0.252746 H\n0.646315 0.476317 0.966787 H\n0.353685 0.523683 0.033213 H\n0.707172 0.388509 0.823836 H\n0.292828 0.611491 0.176164 H\n0.718630 0.282127 0.985371 H\n0.281370 0.717873 0.014629 H\n0.592577 0.806760 0.905239 C\n0.407423 0.193240 0.094761 C\n0.759875 0.999721 0.732878 C\n0.240125 0.000279 0.267122 C\n0.689331 0.783900 0.601818 C\n0.310669 0.216100 0.398182 C\n0.114745 0.659763 0.484526 C\n0.885255 0.340237 0.515474 C\n0.225146 0.791997 0.675746 C\n0.774854 0.208003 0.324254 C\n0.355324 0.446629 0.691325 C\n0.644676 0.553371 0.308675 C\n0.144597 0.167551 0.850409 C\n0.855403 0.832449 0.149591 C\n0.730557 0.380101 0.926360 C\n0.269443 0.619899 0.073640 C\n",
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"volume": 915.7412812034486,
"volume_molar": 7.659337354374875,
"formula_full": "In2 Ge4 P2 H48 C16",
"formula_reduced": "InGe2P(H3C)8",
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"energy": -354.66405711000004,
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},
{
"id": "mp-1210987",
"created_at": "2022-09-04T14:45:55.387442Z",
"structure_string": "Lu4 Sn2 Au4\n1.0\n8.264489 0.000000 0.000000\n0.000000 8.264489 0.000000\n0.000000 0.000000 3.495674\nLu Sn Au\n4 2 4\ndirect\n0.842128 0.342128 0.500000 Lu\n0.157872 0.657872 0.500000 Lu\n0.342128 0.157872 0.500000 Lu\n0.657872 0.842128 0.500000 Lu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.634259 0.134259 0.000000 Au\n0.365741 0.865741 0.000000 Au\n0.134259 0.365741 0.000000 Au\n0.865741 0.634259 0.000000 Au\n",
"nsites": 10,
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"volume": 238.76075101543046,
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"formula_full": "Lu4 Sn2 Au4",
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{
"id": "mp-766544",
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"structure_string": "Li4 Mn4 Si6 O20\n1.0\n2.800167 4.749369 0.000000\n-2.800167 4.749369 0.000000\n0.000000 1.408557 16.140365\nLi Mn Si O\n4 4 6 20\ndirect\n0.589339 0.793668 0.774280 Li\n0.793668 0.589339 0.274280 Li\n0.362795 0.153149 0.550682 Li\n0.153149 0.362795 0.050682 Li\n0.011624 0.806890 0.577161 Mn\n0.806890 0.011624 0.077161 Mn\n0.206607 0.971378 0.919678 Mn\n0.971378 0.206607 0.419678 Mn\n0.886389 0.115196 0.749806 Si\n0.667874 0.489168 0.599085 Si\n0.529873 0.305903 0.902068 Si\n0.489168 0.667874 0.099085 Si\n0.305903 0.529873 0.402068 Si\n0.115196 0.886389 0.249806 Si\n0.929607 0.872872 0.690666 O\n0.872872 0.929607 0.190666 O\n0.775936 0.417089 0.696511 O\n0.507127 0.611587 0.889661 O\n0.911033 0.226967 0.544533 O\n0.798390 0.099739 0.959416 O\n0.656626 0.782062 0.570594 O\n0.782062 0.656626 0.070594 O\n0.611587 0.507127 0.389661 O\n0.626182 0.144472 0.813164 O\n0.417089 0.775936 0.196511 O\n0.376408 0.483390 0.594167 O\n0.249342 0.303412 0.936282 O\n0.303412 0.249342 0.436282 O\n0.226967 0.911033 0.044533 O\n0.099739 0.798390 0.459416 O\n0.483390 0.376408 0.094167 O\n0.144472 0.626182 0.313164 O\n0.154768 0.045256 0.802240 O\n0.045256 0.154768 0.302240 O\n",
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"formula_full": "Li4 Mn4 Si6 O20",
"formula_reduced": "Li2Mn2Si3O10",
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"spacegroup": 9
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{
"id": "mp-761266",
"created_at": "2022-09-04T14:45:55.392129Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.627381 0.000000 0.000000\n-0.666626 8.604681 0.000000\n-3.509950 -3.779029 11.644677\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.994375 0.001805 0.874292 Li\n0.995114 0.006647 0.376272 Li\n0.711769 0.287513 0.625751 Li\n0.500740 0.500065 0.749375 Li\n0.711653 0.287767 0.124812 Li\n0.500458 0.500835 0.500421 Li\n0.285266 0.710584 0.873780 Li\n0.499732 0.499671 0.250682 Li\n0.499499 0.498509 0.999030 Li\n0.289565 0.712515 0.376560 Li\n0.003751 0.992476 0.626322 Li\n0.004930 0.996983 0.124189 Li\n0.942552 0.624653 0.933638 Mn\n0.625301 0.942791 0.683842 Mn\n0.377339 0.058263 0.818883 V\n0.379173 0.057461 0.321141 V\n0.058020 0.378855 0.570829 V\n0.058054 0.376980 0.069484 V\n0.943733 0.619176 0.430379 V\n0.619301 0.943335 0.180082 V\n0.714039 0.286210 0.875015 P\n0.335275 0.139098 0.567784 P\n0.139320 0.335498 0.818210 P\n0.713699 0.286545 0.375085 P\n0.339016 0.137211 0.068283 P\n0.137135 0.338514 0.317911 P\n0.867124 0.660446 0.683694 P\n0.660656 0.867348 0.932035 P\n0.288087 0.716066 0.625459 P\n0.861831 0.660919 0.181193 P\n0.661075 0.861931 0.432991 P\n0.284962 0.712553 0.125012 P\n0.339114 0.012709 0.954042 O\n0.386287 0.054369 0.663129 O\n0.827525 0.256512 0.982876 O\n0.339584 0.012011 0.455066 O\n0.737144 0.170610 0.763551 O\n0.159040 0.151124 0.798982 O\n0.538362 0.265766 0.884567 O\n0.150489 0.159689 0.547813 O\n0.398706 0.049271 0.162959 O\n0.827823 0.259916 0.484073 O\n0.740714 0.171755 0.266642 O\n0.157151 0.154987 0.303060 O\n0.454298 0.296266 0.601296 O\n0.054351 0.386152 0.913386 O\n0.012986 0.339254 0.704772 O\n0.740157 0.461549 0.864466 O\n0.537470 0.263616 0.383544 O\n0.296535 0.454799 0.851777 O\n0.155617 0.156608 0.054517 O\n0.456162 0.295899 0.102458 O\n0.049552 0.398132 0.412688 O\n0.706014 0.546594 0.648899 O\n0.011151 0.339718 0.204223 O\n0.737000 0.462428 0.365696 O\n0.265534 0.539127 0.632933 O\n0.990030 0.658358 0.799234 O\n0.295504 0.455749 0.351846 O\n0.952881 0.597083 0.587953 O\n0.547838 0.706027 0.898415 O\n0.844764 0.856837 0.946341 O\n0.703382 0.544072 0.147239 O\n0.463980 0.740805 0.615368 O\n0.263884 0.537450 0.135130 O\n0.987173 0.660393 0.295308 O\n0.950484 0.599156 0.086241 O\n0.543131 0.703772 0.397962 O\n0.855321 0.844274 0.697419 O\n0.258907 0.827413 0.734169 O\n0.171713 0.742398 0.516705 O\n0.595305 0.953061 0.835767 O\n0.844093 0.841043 0.445865 O\n0.460850 0.737222 0.115947 O\n0.842101 0.843946 0.194362 O\n0.256834 0.828452 0.232648 O\n0.662969 0.986963 0.548437 O\n0.170864 0.736660 0.013626 O\n0.601242 0.950387 0.338417 O\n0.655434 0.990392 0.045750 O\n",
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"formula_full": "Li12 Mn2 V6 P12 O48",
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{
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"structure_string": "Sm12 Ta4 Ti8 O42\n1.0\n5.207995 5.210867 0.000000\n-5.207995 5.210867 0.000000\n0.000000 5.014750 15.613021\nSm Ta Ti O\n12 4 8 42\ndirect\n0.336272 0.334077 0.337857 Sm\n0.663728 0.665923 0.662143 Sm\n0.000000 0.000000 0.000000 Sm\n0.826231 0.332028 0.336975 Sm\n0.173769 0.667972 0.663025 Sm\n0.500000 0.000000 0.000000 Sm\n0.665923 0.663728 0.162143 Sm\n0.000000 0.000000 0.500000 Sm\n0.334077 0.336272 0.837857 Sm\n0.667972 0.173769 0.163025 Sm\n0.000000 0.500000 0.500000 Sm\n0.332028 0.826231 0.836975 Sm\n0.832172 0.826776 0.333722 Ta\n0.167828 0.173224 0.666278 Ta\n0.173224 0.167828 0.166278 Ta\n0.826776 0.832172 0.833722 Ta\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.337518 0.823303 0.337965 Ti\n0.662482 0.176697 0.662035 Ti\n0.500000 0.500000 0.500000 Ti\n0.823303 0.337518 0.837965 Ti\n0.176697 0.662482 0.162035 Ti\n0.500000 0.000000 0.500000 Ti\n0.530709 0.279639 0.443997 O\n0.862403 0.610145 0.781359 O\n0.193356 0.944207 0.113982 O\n0.720361 0.469291 0.056003 O\n0.055793 0.806644 0.386018 O\n0.389855 0.137597 0.718641 O\n0.326152 0.673848 0.250000 O\n0.668245 0.999384 0.583083 O\n0.000616 0.331755 0.916917 O\n0.926726 0.073274 0.250000 O\n0.251440 0.413558 0.583455 O\n0.586442 0.748560 0.916545 O\n0.923789 0.673340 0.250561 O\n0.251378 0.001052 0.584823 O\n0.581600 0.328849 0.917568 O\n0.326660 0.076211 0.249439 O\n0.671151 0.418400 0.582432 O\n0.998948 0.748622 0.915177 O\n0.806644 0.055793 0.886018 O\n0.137597 0.389855 0.218641 O\n0.469291 0.720361 0.556003 O\n0.610145 0.862403 0.281359 O\n0.944207 0.193356 0.613982 O\n0.279639 0.530709 0.943997 O\n0.999384 0.668245 0.083083 O\n0.331755 0.000616 0.416917 O\n0.673848 0.326152 0.750000 O\n0.413558 0.251440 0.083455 O\n0.748560 0.586442 0.416545 O\n0.073274 0.926726 0.750000 O\n0.418400 0.671151 0.082432 O\n0.748622 0.998948 0.415177 O\n0.076211 0.326660 0.749439 O\n0.001052 0.251378 0.084823 O\n0.328849 0.581600 0.417568 O\n0.673340 0.923789 0.750561 O\n0.709056 0.959269 0.083171 O\n0.040731 0.290944 0.416829 O\n0.375352 0.624648 0.750000 O\n0.624648 0.375352 0.250000 O\n0.959269 0.709056 0.583171 O\n0.290944 0.040731 0.916829 O\n",
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{
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{
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