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{
"id": "mp-776308",
"created_at": "2022-09-04T14:42:04.632124Z",
"structure_string": "Li12 Co6 P16 O58\n1.0\n9.744453 -0.002409 -0.011401\n4.869821 8.397996 -0.016959\n-0.016705 -0.019227 13.848139\nLi Co P O\n12 6 16 58\ndirect\n0.051270 0.934914 0.513344 Li\n0.093086 0.227098 0.561560 Li\n0.094138 0.691008 0.062752 Li\n0.674684 0.088934 0.562311 Li\n0.322713 0.772171 0.934036 Li\n0.683116 0.226002 0.064475 Li\n0.329842 0.903543 0.434771 Li\n0.771484 0.314722 0.437076 Li\n0.666137 0.668622 0.120189 Li\n0.910720 0.310688 0.934921 Li\n0.770465 0.911397 0.935366 Li\n0.906661 0.762647 0.437958 Li\n0.997685 0.435006 0.749387 Co\n0.998785 0.566142 0.250048 Co\n0.433325 0.998546 0.250876 Co\n0.561615 0.001730 0.751565 Co\n0.431422 0.565606 0.746804 Co\n0.563441 0.439367 0.254634 Co\n0.091959 0.231436 0.338596 P\n0.231050 0.089343 0.841237 P\n0.092400 0.678362 0.839645 P\n0.334482 0.330681 0.135386 P\n0.337119 0.330494 0.629994 P\n0.224940 0.686500 0.336373 P\n0.328586 0.768285 0.156670 P\n0.674398 0.090840 0.340628 P\n0.320639 0.908803 0.658918 P\n0.672098 0.234592 0.839150 P\n0.768471 0.316689 0.657281 P\n0.663762 0.668086 0.872197 P\n0.668511 0.668360 0.372632 P\n0.903359 0.328135 0.159393 P\n0.765140 0.907375 0.159045 P\n0.906329 0.777001 0.658848 P\n0.001324 0.213518 0.247125 O\n0.979887 0.258212 0.065148 O\n0.083636 0.256427 0.842709 O\n0.203669 0.012572 0.744307 O\n0.232388 0.988363 0.565494 O\n0.257551 0.079439 0.339392 O\n0.101401 0.384485 0.327348 O\n0.192659 0.313189 0.657751 O\n0.105915 0.516109 0.822020 O\n0.980176 0.794783 0.567395 O\n0.998113 0.794110 0.750674 O\n0.080753 0.660466 0.337760 O\n0.331353 0.185097 0.180302 O\n0.381672 0.103691 0.825456 O\n0.178265 0.487047 0.166234 O\n0.344478 0.314716 0.026724 O\n0.351892 0.340359 0.521681 O\n0.318862 0.488000 0.676446 O\n0.515559 0.095457 0.331082 O\n0.494346 0.179828 0.665701 O\n0.255924 0.667138 0.839565 O\n0.205742 0.781042 0.237465 O\n0.263515 0.746572 0.062693 O\n0.206934 0.796426 0.418716 O\n0.383987 0.528886 0.334178 O\n0.483570 0.341123 0.169589 O\n0.339473 0.742238 0.662679 O\n0.511292 0.385330 0.823141 O\n0.656652 0.083390 0.839489 O\n0.240847 0.992591 0.926874 O\n0.752083 0.996564 0.067523 O\n0.782515 0.003573 0.247425 O\n0.340025 0.920123 0.159954 O\n0.496752 0.625071 0.180706 O\n0.656924 0.258052 0.340689 O\n0.507675 0.674987 0.836656 O\n0.614597 0.478798 0.668202 O\n0.773320 0.222525 0.568109 O\n0.752143 0.238844 0.931698 O\n0.789754 0.209264 0.750773 O\n0.737562 0.342425 0.164610 O\n0.510054 0.813992 0.333045 O\n0.479040 0.906014 0.670233 O\n0.675872 0.508759 0.340604 O\n0.672689 0.668421 0.981847 O\n0.671787 0.679056 0.481297 O\n0.809689 0.513203 0.833369 O\n0.622270 0.882155 0.176837 O\n0.670668 0.819158 0.836059 O\n0.916624 0.334889 0.656769 O\n0.006361 0.229000 0.429641 O\n0.880905 0.497108 0.177995 O\n0.817636 0.674893 0.333193 O\n0.908821 0.619138 0.666907 O\n0.736734 0.922898 0.664844 O\n0.766805 0.002082 0.429760 O\n0.919222 0.743221 0.158592 O\n0.001710 0.754253 0.931608 O\n",
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"elements": [
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],
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"density_atomic": 0.08117129071171061,
"volume": 1133.4056560311308,
"volume_molar": 7.419052607390883,
"formula_full": "Li12 Co6 P16 O58",
"formula_reduced": "Li6Co3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -652.93863192,
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"updated_at": "2021-11-28T01:35:31.944000Z",
"spacegroup": 1
},
{
"id": "mp-1025173",
"created_at": "2022-09-04T14:41:58.910018Z",
"structure_string": "Ti1 Mo2 S4\n1.0\n1.605718 6.554805 0.000000\n-1.605718 6.554805 0.000000\n0.000000 2.396792 5.552289\nTi Mo S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.740993 0.740993 0.314948 Mo\n0.259007 0.259007 0.685052 Mo\n0.890779 0.890779 0.443301 S\n0.109221 0.109221 0.556699 S\n0.638706 0.638706 0.025784 S\n0.361294 0.361294 0.974216 S\n",
"nsites": 7,
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"elements": [
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"Mo",
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],
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"density": 5.228463324556091,
"density_atomic": 0.059891739768262016,
"volume": 116.87755318320971,
"volume_molar": 10.055043956481072,
"formula_full": "Ti1 Mo2 S4",
"formula_reduced": "Ti(MoS2)2",
"formula_anonymous": "AB2C4",
"energy": -54.31628575,
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"updated_at": "2021-11-28T01:35:37.039000Z",
"spacegroup": 12
},
{
"id": "mp-676780",
"created_at": "2022-09-04T14:42:03.650210Z",
"structure_string": "Li1 Mn9 Se10\n1.0\n6.597463 0.000000 0.000000\n-2.204131 7.303611 0.000000\n-1.084795 -2.318528 8.114258\nLi Mn Se\n1 9 10\ndirect\n0.000000 0.500000 0.000000 Li\n0.801110 0.599398 0.599815 Mn\n0.598100 0.199882 0.198415 Mn\n0.401900 0.800118 0.801585 Mn\n0.599312 0.698678 0.198664 Mn\n0.198890 0.400602 0.400185 Mn\n0.400688 0.301322 0.801336 Mn\n0.000000 0.000000 0.000000 Mn\n0.199185 0.898705 0.398729 Mn\n0.800815 0.101295 0.601271 Mn\n0.697852 0.651356 0.899069 Se\n0.499591 0.249449 0.500508 Se\n0.697893 0.147105 0.898460 Se\n0.302107 0.852895 0.101540 Se\n0.500409 0.750551 0.499492 Se\n0.100899 0.448902 0.697082 Se\n0.302148 0.348644 0.100931 Se\n0.899991 0.049595 0.300211 Se\n0.100009 0.950405 0.699789 Se\n0.899101 0.551098 0.302918 Se\n",
"nsites": 20,
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"elements": [
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"Mn",
"Se"
],
"chemical_system": "Li-Mn-Se",
"density": 5.482849783100084,
"density_atomic": 0.051152467248290714,
"volume": 390.98798310003923,
"volume_molar": 11.772923348484687,
"formula_full": "Li1 Mn9 Se10",
"formula_reduced": "LiMn9Se10",
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"spacegroup": 2
},
{
"id": "mp-772265",
"created_at": "2022-09-04T14:42:03.666228Z",
"structure_string": "Mn4 P4 O16\n1.0\n5.783908 -0.000006 -0.147609\n-0.000007 7.418613 0.000013\n-1.061902 0.000015 8.074690\nMn P O\n4 4 16\ndirect\n0.124858 0.313841 0.445892 Mn\n0.375135 0.813812 0.054102 Mn\n0.624873 0.186175 0.945901 Mn\n0.875131 0.686174 0.554107 Mn\n0.075372 0.035361 0.768228 P\n0.424631 0.535358 0.731770 P\n0.575369 0.464639 0.268230 P\n0.924634 0.964640 0.231772 P\n0.022501 0.157411 0.265224 O\n0.129741 0.125754 0.611313 O\n0.082686 0.852167 0.138511 O\n0.180120 0.510451 0.610380 O\n0.319878 0.010443 0.889622 O\n0.370260 0.625748 0.888682 O\n0.417312 0.352169 0.361489 O\n0.522505 0.342592 0.765226 O\n0.477497 0.657406 0.234779 O\n0.582683 0.647830 0.638509 O\n0.629741 0.374253 0.111315 O\n0.680122 0.989549 0.110380 O\n0.819876 0.489554 0.389621 O\n0.917315 0.147829 0.861488 O\n0.870261 0.874251 0.388685 O\n0.977498 0.842593 0.734774 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Mn4 P4 O16",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -195.35128821,
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"updated_at": "2021-11-28T01:35:36.319000Z",
"spacegroup": 14
},
{
"id": "mp-867969",
"created_at": "2022-09-04T14:42:04.636466Z",
"structure_string": "Li1 Gd1 Hg2\n1.0\n0.000000 3.607719 3.607719\n3.607719 0.000000 3.607719\n3.607719 3.607719 0.000000\nLi Gd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Li1 Gd1 Hg2",
"formula_reduced": "LiGdHg2",
"formula_anonymous": "ABC2",
"energy": -18.3579557,
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"spacegroup": 225
},
{
"id": "mp-1179674",
"created_at": "2022-09-04T14:41:58.915561Z",
"structure_string": "Re4 O18\n1.0\n5.122169 0.000000 0.000000\n0.000000 8.952580 0.000000\n-1.991117 0.000000 8.403573\nRe O\n4 18\ndirect\n0.862137 0.250000 0.898315 Re\n0.137863 0.750000 0.101685 Re\n0.467326 0.250000 0.449452 Re\n0.532674 0.750000 0.550548 Re\n0.668755 0.250000 0.652400 O\n0.331245 0.750000 0.347600 O\n0.670693 0.250000 0.314171 O\n0.329307 0.750000 0.685829 O\n0.143068 0.250000 0.057775 O\n0.856932 0.750000 0.942225 O\n0.675298 0.405683 0.930752 O\n0.324702 0.905683 0.069248 O\n0.324702 0.594317 0.069248 O\n0.675298 0.094317 0.930752 O\n0.262161 0.407529 0.415966 O\n0.737839 0.907529 0.584034 O\n0.737839 0.592471 0.584034 O\n0.262161 0.092471 0.415966 O\n0.103502 0.367472 0.772455 O\n0.896498 0.867472 0.227545 O\n0.896498 0.632528 0.227545 O\n0.103502 0.132528 0.772455 O\n",
"nsites": 22,
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"elements": [
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],
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},
{
"id": "mp-773042",
"created_at": "2022-09-04T14:42:03.709848Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.774644 0.000000 0.000000\n4.886370 8.492934 0.000000\n0.055938 0.012517 14.069120\nLi V P O\n10 6 16 58\ndirect\n0.762799 0.898595 0.558890 Li\n0.898842 0.335216 0.561428 Li\n0.764939 0.338738 0.058604 Li\n0.331026 0.905984 0.058799 Li\n0.330390 0.763837 0.560705 Li\n0.669541 0.095996 0.939704 Li\n0.234179 0.663264 0.939956 Li\n0.234230 0.098482 0.441794 Li\n0.997448 0.999664 0.998855 Li\n0.969937 0.987193 0.497754 Li\n0.565207 0.434178 0.257095 V\n0.434999 0.563976 0.745917 V\n0.567255 0.999255 0.751799 V\n0.436340 0.000690 0.246513 V\n0.999320 0.566304 0.246795 V\n0.001240 0.435691 0.752824 V\n0.918077 0.777117 0.844435 P\n0.777168 0.910147 0.339589 P\n0.916235 0.312248 0.343170 P\n0.667089 0.662347 0.131132 P\n0.667785 0.666660 0.629861 P\n0.771991 0.315020 0.841526 P\n0.693252 0.221132 0.658582 P\n0.313629 0.909971 0.842238 P\n0.688684 0.091692 0.158519 P\n0.312432 0.776944 0.343229 P\n0.226576 0.686895 0.161082 P\n0.327299 0.333900 0.368264 P\n0.334282 0.334238 0.869016 P\n0.081067 0.694060 0.657050 P\n0.226119 0.088084 0.659959 P\n0.083930 0.222433 0.157908 P\n0.992145 0.794441 0.573856 O\n0.916981 0.739256 0.328291 O\n0.773519 0.020621 0.067655 O\n0.746168 0.918875 0.841849 O\n0.918323 0.621279 0.832916 O\n0.812032 0.665016 0.177286 O\n0.916182 0.467921 0.327587 O\n0.990458 0.209369 0.078330 O\n0.913858 0.342913 0.832834 O\n0.677250 0.811283 0.670298 O\n0.619634 0.914023 0.327831 O\n0.811128 0.513193 0.671253 O\n0.671719 0.653844 0.025500 O\n0.669242 0.665837 0.523399 O\n0.671244 0.512132 0.174270 O\n0.470358 0.911077 0.828222 O\n0.512829 0.811754 0.168016 O\n0.746334 0.340853 0.337557 O\n0.790040 0.198666 0.756213 O\n0.798596 0.206227 0.576981 O\n0.778231 0.229793 0.932701 O\n0.617236 0.469875 0.827866 O\n0.510187 0.678784 0.668520 O\n0.657788 0.262990 0.166545 O\n0.470056 0.620952 0.327629 O\n0.341538 0.918672 0.336429 O\n0.796266 0.002804 0.249445 O\n0.793277 0.980129 0.430027 O\n0.225538 0.001230 0.571191 O\n0.660086 0.081492 0.659811 O\n0.537802 0.379001 0.667710 O\n0.341930 0.739505 0.835586 O\n0.477007 0.334274 0.326513 O\n0.382658 0.532893 0.174775 O\n0.222447 0.776073 0.072447 O\n0.229883 0.783285 0.433714 O\n0.203869 0.796331 0.252414 O\n0.254523 0.659549 0.657222 O\n0.490745 0.187117 0.831026 O\n0.531576 0.090896 0.171227 O\n0.325850 0.487759 0.827806 O\n0.334040 0.337437 0.975180 O\n0.317786 0.341216 0.473517 O\n0.183894 0.477918 0.317698 O\n0.380225 0.090514 0.673399 O\n0.325531 0.185529 0.329002 O\n0.085542 0.657226 0.163692 O\n0.001424 0.797961 0.750463 O\n0.006294 0.791452 0.927284 O\n0.076559 0.539474 0.670057 O\n0.192746 0.327470 0.822628 O\n0.078723 0.381823 0.168094 O\n0.256798 0.083685 0.156697 O\n0.229801 0.982457 0.933481 O\n0.204130 0.000569 0.751918 O\n0.080911 0.256167 0.660468 O\n0.997639 0.228771 0.433636 O\n0.012562 0.197546 0.256845 O\n",
"nsites": 90,
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"elements": [
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],
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"density": 2.5571671398116216,
"density_atomic": 0.0770578482013546,
"volume": 1167.9537140049272,
"volume_molar": 7.815090741002728,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -680.5185779000001,
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"updated_at": "2021-11-28T01:35:34.783000Z",
"spacegroup": 1
},
{
"id": "mp-18840",
"created_at": "2022-09-04T14:41:59.053922Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n7.348827 -2.883041 0.000000\n7.348827 2.883041 0.000000\n6.217772 0.000000 4.863794\nBa Mn O\n3 3 9\ndirect\n0.779254 0.779254 0.779254 Ba\n0.220746 0.220746 0.220746 Ba\n0.000000 0.000000 0.000000 Ba\n0.618797 0.618797 0.618797 Mn\n0.381203 0.381203 0.381203 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.294532 0.294532 0.735789 O\n0.735789 0.294532 0.294532 O\n0.294532 0.735789 0.294532 O\n0.264211 0.705468 0.705468 O\n0.705468 0.705468 0.264211 O\n0.705468 0.264211 0.705468 O\n",
"nsites": 15,
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"elements": [
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