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{
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{
"id": "mp-1095827",
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"structure_string": "Re1 Si2 Tc1\n1.0\n-4.629722 5.188204 7.202564\n4.629722 -5.188204 7.202564\n4.629722 5.188204 -7.202564\nRe Si Tc\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Re\n0.000000 0.249749 0.249749 Si\n0.000000 0.750251 0.750251 Si\n0.000000 0.000000 0.000000 Tc\n",
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{
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{
"id": "mp-778881",
"created_at": "2022-09-04T14:39:06.337844Z",
"structure_string": "Li20 Mn8 P12 O48\n1.0\n8.922320 0.000000 0.000000\n0.000000 8.899195 0.000000\n0.000000 0.113618 12.579606\nLi Mn P O\n20 8 12 48\ndirect\n0.519467 0.200615 0.092330 Li\n0.095776 0.176814 0.446973 Li\n0.727639 0.120477 0.496491 Li\n0.645293 0.154857 0.733650 Li\n0.770078 0.042477 0.932456 Li\n0.270078 0.957523 0.067544 Li\n0.145293 0.845143 0.266350 Li\n0.227639 0.879523 0.503509 Li\n0.595776 0.823186 0.553027 Li\n0.019467 0.799385 0.907670 Li\n0.983253 0.704474 0.587894 Li\n0.406754 0.672180 0.944764 Li\n0.776670 0.636607 0.006144 Li\n0.682558 0.595894 0.239570 Li\n0.734746 0.547033 0.446073 Li\n0.234746 0.452967 0.553927 Li\n0.182558 0.404106 0.760430 Li\n0.276670 0.363393 0.993856 Li\n0.906754 0.327820 0.055236 Li\n0.483253 0.295526 0.412106 Li\n0.535318 0.991997 0.350666 Mn\n0.035318 0.008003 0.649334 Mn\n0.439801 0.994410 0.857383 Mn\n0.939801 0.005590 0.142617 Mn\n0.045837 0.499677 0.349128 Mn\n0.545837 0.500323 0.650872 Mn\n0.933923 0.498506 0.852401 Mn\n0.433923 0.501494 0.147599 Mn\n0.247718 0.196878 0.242479 P\n0.393122 0.146428 0.595173 P\n0.101685 0.150313 0.906972 P\n0.893122 0.853572 0.404827 P\n0.601685 0.849687 0.093028 P\n0.747718 0.803122 0.757521 P\n0.243470 0.698096 0.740629 P\n0.403345 0.650159 0.402850 P\n0.110816 0.648989 0.092862 P\n0.903345 0.349841 0.597150 P\n0.610816 0.351011 0.907138 P\n0.743470 0.301904 0.259371 P\n0.858746 0.218570 0.190597 O\n0.869848 0.177726 0.607940 O\n0.683152 0.208313 0.355340 O\n0.595997 0.181153 0.939676 O\n0.379120 0.163509 0.319629 O\n0.234182 0.092378 0.561178 O\n0.419665 0.126210 0.715134 O\n0.972524 0.124857 0.988998 O\n0.255485 0.094465 0.949422 O\n0.182564 0.045279 0.200392 O\n0.061291 0.068106 0.804576 O\n0.516957 0.058906 0.532868 O\n0.016957 0.941094 0.467132 O\n0.561291 0.931894 0.195424 O\n0.682564 0.954721 0.799608 O\n0.755485 0.905535 0.050578 O\n0.919665 0.873790 0.284866 O\n0.472524 0.875143 0.011002 O\n0.734182 0.907622 0.438822 O\n0.879120 0.836491 0.680371 O\n0.183152 0.791687 0.644660 O\n0.369848 0.822274 0.392060 O\n0.095997 0.818847 0.060324 O\n0.358746 0.781430 0.809403 O\n0.629560 0.717049 0.692539 O\n0.907851 0.683869 0.438008 O\n0.617320 0.675125 0.107887 O\n0.807690 0.711938 0.855851 O\n0.114443 0.650230 0.816747 O\n0.262838 0.589144 0.048412 O\n0.525120 0.625081 0.490779 O\n0.115137 0.635443 0.215579 O\n0.253205 0.573917 0.432111 O\n0.310475 0.548897 0.693921 O\n0.471838 0.584986 0.300122 O\n0.979686 0.561715 0.041150 O\n0.479686 0.438285 0.958850 O\n0.971838 0.415014 0.699878 O\n0.810475 0.451103 0.306079 O\n0.753205 0.426083 0.567889 O\n0.025120 0.374919 0.509221 O\n0.615137 0.364557 0.784421 O\n0.762838 0.410856 0.951588 O\n0.614443 0.349770 0.183253 O\n0.407851 0.316131 0.561992 O\n0.307690 0.288062 0.144149 O\n0.117320 0.324875 0.892113 O\n0.129560 0.282951 0.307461 O\n",
"nsites": 88,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
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"volume": 998.8391522201722,
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"formula_full": "Li20 Mn8 P12 O48",
"formula_reduced": "Li5Mn2(PO4)3",
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"energy": -644.8790169600001,
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"updated_at": "2021-11-28T01:34:38.835000Z",
"spacegroup": 4
},
{
"id": "mp-1286964",
"created_at": "2022-09-04T14:39:08.016149Z",
"structure_string": "Li4 V6 O12\n1.0\n1.488666 -2.591762 -0.006208\n1.425527 -0.925187 -9.856608\n7.442902 2.589499 0.059702\nLi V O\n4 6 12\ndirect\n0.996379 0.997995 0.008572 Li\n0.992685 0.497359 0.518750 Li\n0.673937 0.002206 0.649195 Li\n0.670513 0.502095 0.158235 Li\n0.998326 0.259487 0.749438 V\n0.668266 0.240505 0.417318 V\n0.674383 0.735255 0.917206 V\n0.334114 0.749668 0.582050 V\n0.333083 0.250087 0.083388 V\n0.991829 0.765290 0.249448 V\n0.487480 0.645634 0.380749 O\n0.496385 0.142494 0.874745 O\n0.179899 0.853653 0.785438 O\n0.170337 0.357426 0.292005 O\n0.816556 0.143893 0.186997 O\n0.834905 0.642598 0.690931 O\n0.831959 0.857740 0.474707 O\n0.850040 0.356089 0.979734 O\n0.155708 0.138081 0.548078 O\n0.156507 0.637386 0.052746 O\n0.510906 0.362007 0.618746 O\n0.509135 0.863054 0.114856 O\n",
"nsites": 22,
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"elements": [
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"density": 3.8231251051134967,
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"volume": 228.2051548748169,
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"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
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"energy": -175.7042004,
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"spacegroup": 2
},
{
"id": "mp-1210838",
"created_at": "2022-09-04T14:39:06.892971Z",
"structure_string": "Mg2 P2 H12 N2 O10\n1.0\n5.398913 0.000000 0.000000\n0.000000 7.180609 0.000000\n0.000000 0.000000 10.282645\nMg P H N O\n2 2 12 2 10\ndirect\n0.429683 0.000000 0.435696 Mg\n0.929683 0.500000 0.564304 Mg\n0.010766 0.000000 0.310148 P\n0.510766 0.500000 0.689852 P\n0.679414 0.000000 0.022602 H\n0.179413 0.500000 0.977398 H\n0.059574 0.383898 0.349399 H\n0.559574 0.116102 0.650601 H\n0.559574 0.883898 0.650601 H\n0.059574 0.616102 0.349399 H\n0.178226 0.000000 0.114796 H\n0.678226 0.500000 0.885204 H\n0.535456 0.447750 0.155370 H\n0.035456 0.052250 0.844630 H\n0.035456 0.947750 0.844630 H\n0.535456 0.552250 0.155370 H\n0.492063 0.000000 0.047791 N\n0.992063 0.500000 0.952209 N\n0.466009 0.000000 0.626616 O\n0.966009 0.500000 0.373384 O\n0.010044 0.000000 0.153741 O\n0.510044 0.500000 0.846259 O\n0.163337 0.169007 0.360890 O\n0.663337 0.330993 0.639110 O\n0.663337 0.669007 0.639110 O\n0.163337 0.830993 0.360890 O\n0.740662 0.000000 0.347921 O\n0.240662 0.500000 0.652079 O\n",
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"elements": [
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"H",
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],
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"volume": 398.6322680912851,
"volume_molar": 8.573641535442054,
"formula_full": "Mg2 P2 H12 N2 O10",
"formula_reduced": "MgPH6NO5",
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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",
"nsites": 76,
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"elements": [
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],
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"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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"spacegroup": 8
},
{
"id": "mp-766406",
"created_at": "2022-09-04T14:39:06.911139Z",
"structure_string": "Li12 V4 Si12 O36\n1.0\n5.375572 0.000000 0.000000\n0.000000 11.799326 0.000000\n0.000000 0.000000 12.739113\nLi V Si O\n12 4 12 36\ndirect\n0.829218 0.937667 0.000000 Li\n0.180287 0.602600 0.000000 Li\n0.841159 0.141806 0.000000 Li\n0.326263 0.400630 0.000000 Li\n0.326559 0.833513 0.753603 Li\n0.673441 0.333513 0.746397 Li\n0.170782 0.437667 0.500000 Li\n0.673737 0.900630 0.500000 Li\n0.158841 0.641806 0.500000 Li\n0.819713 0.102600 0.500000 Li\n0.673441 0.333513 0.253603 Li\n0.326559 0.833513 0.246397 Li\n0.873404 0.044321 0.773566 V\n0.126596 0.544321 0.726434 V\n0.126596 0.544321 0.273566 V\n0.873404 0.044321 0.226434 V\n0.350616 0.164164 0.886711 Si\n0.639631 0.537463 0.883034 Si\n0.836883 0.762939 0.811147 Si\n0.163117 0.262939 0.688853 Si\n0.360369 0.037463 0.616966 Si\n0.649384 0.664164 0.613289 Si\n0.649384 0.664164 0.386711 Si\n0.360369 0.037463 0.383034 Si\n0.163117 0.262939 0.311147 Si\n0.836883 0.762939 0.188853 Si\n0.639631 0.537463 0.116966 Si\n0.350616 0.164164 0.113289 Si\n0.724724 0.484816 0.000000 O\n0.364210 0.238901 0.000000 O\n0.089918 0.096138 0.890683 O\n0.604718 0.093856 0.878130 O\n0.692288 0.674893 0.891666 O\n0.340151 0.513556 0.873920 O\n0.813024 0.476728 0.796024 O\n0.344515 0.265837 0.796247 O\n0.837098 0.890056 0.855914 O\n0.108655 0.708965 0.786839 O\n0.891345 0.208965 0.713161 O\n0.162902 0.390056 0.644086 O\n0.655485 0.765837 0.703753 O\n0.186976 0.976728 0.703976 O\n0.659849 0.013556 0.626080 O\n0.307712 0.174893 0.608334 O\n0.395282 0.593856 0.621870 O\n0.910082 0.596138 0.609317 O\n0.635790 0.738901 0.500000 O\n0.275276 0.984816 0.500000 O\n0.910082 0.596138 0.390683 O\n0.395282 0.593856 0.378130 O\n0.307712 0.174893 0.391666 O\n0.659849 0.013556 0.373920 O\n0.186976 0.976728 0.296024 O\n0.655485 0.765837 0.296247 O\n0.162902 0.390056 0.355914 O\n0.891345 0.208965 0.286839 O\n0.108655 0.708965 0.213161 O\n0.837098 0.890056 0.144086 O\n0.344515 0.265837 0.203753 O\n0.813024 0.476728 0.203976 O\n0.340151 0.513556 0.126080 O\n0.692288 0.674893 0.108334 O\n0.604718 0.093856 0.121870 O\n0.089918 0.096138 0.109317 O\n",
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"formula_full": "Li12 V4 Si12 O36",
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