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{
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{
"id": "mp-772542",
"created_at": "2022-09-04T14:41:51.855510Z",
"structure_string": "Li8 V4 Si4 C4 O28\n1.0\n-0.000021 6.328846 0.000001\n0.424640 0.000000 10.213896\n8.536886 -0.000029 0.149684\nLi V Si C O\n8 4 4 4 28\ndirect\n0.510377 0.119594 0.222706 Li\n0.510374 0.619629 0.222689 Li\n0.989619 0.119592 0.222702 Li\n0.989626 0.619628 0.222688 Li\n0.489626 0.380367 0.777312 Li\n0.489618 0.880407 0.777299 Li\n0.010375 0.380369 0.777315 Li\n0.010382 0.880405 0.777297 Li\n0.749998 0.902092 0.342344 V\n0.250007 0.097894 0.657650 V\n0.749998 0.402131 0.342420 V\n0.250000 0.597865 0.657565 V\n0.249995 0.352270 0.425904 Si\n0.250000 0.852300 0.425832 Si\n0.749999 0.147699 0.574166 Si\n0.749999 0.647731 0.574092 Si\n0.750003 0.365839 0.054055 C\n0.750000 0.865943 0.054047 C\n0.250002 0.134062 0.945956 C\n0.250002 0.634163 0.945959 C\n0.249998 0.148541 0.091786 O\n0.249999 0.648629 0.091677 O\n0.750003 0.351371 0.908324 O\n0.750001 0.851463 0.908214 O\n0.749997 0.481649 0.114543 O\n0.749997 0.981702 0.114489 O\n0.250001 0.018302 0.885514 O\n0.250001 0.518351 0.885462 O\n0.750002 0.266651 0.160821 O\n0.750003 0.766726 0.160747 O\n0.250008 0.233278 0.839251 O\n0.250003 0.733351 0.839185 O\n0.750000 0.083160 0.402463 O\n0.749996 0.583135 0.402424 O\n0.250001 0.416863 0.597571 O\n0.250002 0.916838 0.597536 O\n0.250002 0.191737 0.451476 O\n0.249995 0.691805 0.451372 O\n0.749997 0.308194 0.548630 O\n0.750005 0.808262 0.548522 O\n0.042433 0.402696 0.324644 O\n0.042425 0.902743 0.324573 O\n0.457549 0.402689 0.324639 O\n0.457580 0.902738 0.324575 O\n0.542423 0.097256 0.675426 O\n0.542444 0.597314 0.675357 O\n0.957579 0.097264 0.675422 O\n0.957556 0.597310 0.675360 O\n",
"nsites": 48,
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"elements": [
"Li",
"V",
"Si",
"C",
"O"
],
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"density": 2.612768511877665,
"density_atomic": 0.08704473266646519,
"volume": 551.4406044984323,
"volume_molar": 6.918443627227184,
"formula_full": "Li8 V4 Si4 C4 O28",
"formula_reduced": "Li2VSiCO7",
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"updated_at": "2021-11-28T01:35:33.605000Z",
"spacegroup": 11
},
{
"id": "mp-780113",
"created_at": "2022-09-04T14:40:33.573383Z",
"structure_string": "Li4 Mn4 P8 H4 O28\n1.0\n6.452199 0.000000 0.000000\n-1.830737 8.536337 0.000000\n-3.049343 -0.924231 9.417746\nLi Mn P H O\n4 4 8 4 28\ndirect\n0.275267 0.520242 0.874511 Li\n0.724733 0.479758 0.125489 Li\n0.314178 0.006603 0.384104 Li\n0.685822 0.993397 0.615896 Li\n0.207293 0.922891 0.809159 Mn\n0.358548 0.468510 0.284721 Mn\n0.792707 0.077109 0.190841 Mn\n0.641452 0.531490 0.715279 Mn\n0.195206 0.747002 0.134478 P\n0.804794 0.252998 0.865522 P\n0.240411 0.211510 0.061774 P\n0.253663 0.723490 0.565371 P\n0.759589 0.788490 0.938226 P\n0.746337 0.276510 0.434629 P\n0.182991 0.243118 0.627420 P\n0.817009 0.756882 0.372580 P\n0.566229 0.206196 0.988321 H\n0.591228 0.719947 0.503536 H\n0.433771 0.793804 0.011679 H\n0.408772 0.280053 0.496464 H\n0.275422 0.726855 0.997991 O\n0.635010 0.616101 0.929494 O\n0.894323 0.416559 0.826765 O\n0.634180 0.136511 0.753172 O\n0.105677 0.583441 0.173235 O\n0.643441 0.631876 0.262305 O\n0.364990 0.383899 0.070506 O\n0.724578 0.273145 0.002009 O\n0.013728 0.174497 0.928816 O\n0.827334 0.814541 0.803467 O\n0.365594 0.096096 0.016602 O\n0.016177 0.668368 0.439477 O\n0.787559 0.296518 0.290943 O\n0.392998 0.607866 0.533637 O\n0.634406 0.903904 0.983398 O\n0.172666 0.185459 0.196533 O\n0.986272 0.825503 0.071184 O\n0.607002 0.392134 0.466363 O\n0.212441 0.703482 0.709057 O\n0.983823 0.331632 0.560523 O\n0.264596 0.205521 0.498641 O\n0.644295 0.107811 0.446709 O\n0.365820 0.863489 0.246828 O\n0.909603 0.909086 0.320406 O\n0.356559 0.368124 0.737695 O\n0.090397 0.090914 0.679594 O\n0.355705 0.892189 0.553291 O\n0.735404 0.794479 0.501359 O\n",
"nsites": 48,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 3.0326346427345894,
"density_atomic": 0.09253690260655595,
"volume": 518.7119802797392,
"volume_molar": 6.507826164881113,
"formula_full": "Li4 Mn4 P8 H4 O28",
"formula_reduced": "LiMnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.50721128000004,
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"updated_at": "2021-11-28T01:35:06.195000Z",
"spacegroup": 2
},
{
"id": "mp-769515",
"created_at": "2022-09-04T14:40:31.829711Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-8.936439 5.218552 0.070615\n-0.080340 -5.224774 6.528896\n-0.010871 5.248528 6.546781\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.918501 0.706366 0.549733 Na\n0.919006 0.209628 0.055852 Na\n0.731848 0.747741 0.270274 Na\n0.731468 0.478068 0.001950 Na\n0.263024 0.749981 0.239754 Na\n0.264251 0.251854 0.735244 Na\n0.072607 0.281102 0.449358 Na\n0.086882 0.792835 0.939024 Na\n0.656841 0.300068 0.449775 Fe\n0.653538 0.821165 0.928569 Fe\n0.345458 0.196967 0.067058 Fe\n0.345958 0.697283 0.567214 Fe\n0.576101 0.556563 0.691390 P\n0.575630 0.058153 0.192687 P\n0.426092 0.444848 0.309314 P\n0.422268 0.942713 0.811239 P\n0.936888 0.486631 0.266674 C\n0.935262 0.974942 0.778364 C\n0.065291 0.016779 0.221285 C\n0.065090 0.521404 0.726083 C\n0.924777 0.928504 0.301220 O\n0.924745 0.444361 0.817369 O\n0.874300 0.338241 0.406286 O\n0.870859 0.826152 0.919996 O\n0.844104 0.534076 0.211318 O\n0.843488 0.022353 0.722250 O\n0.676881 0.979226 0.083875 O\n0.670403 0.662076 0.775286 O\n0.681820 0.494339 0.565952 O\n0.674564 0.180400 0.260127 O\n0.570971 0.596318 0.153756 O\n0.567129 0.089640 0.659425 O\n0.530164 0.177385 0.069684 O\n0.530298 0.679386 0.572320 O\n0.463366 0.823337 0.941058 O\n0.473433 0.330421 0.433889 O\n0.432147 0.905169 0.343842 O\n0.433228 0.398905 0.837737 O\n0.324565 0.825654 0.739268 O\n0.324904 0.521830 0.420039 O\n0.327988 0.328573 0.237096 O\n0.320748 0.019219 0.921935 O\n0.158126 0.969969 0.275737 O\n0.158280 0.468208 0.773722 O\n0.127677 0.164254 0.080277 O\n0.127462 0.663717 0.579675 O\n0.076678 0.576533 0.191112 O\n0.074887 0.064196 0.702441 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 2.7769827899107113,
"density_atomic": 0.07814518054920144,
"volume": 614.2413346883042,
"volume_molar": 7.70634953771508,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
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"updated_at": "2021-11-28T01:34:57.590000Z",
"spacegroup": 1
},
{
"id": "mp-767417",
"created_at": "2022-09-04T14:40:33.789251Z",
"structure_string": "K4 Al2 P2 C2 O14\n1.0\n6.624429 0.000000 0.000000\n0.000000 5.458406 0.000000\n0.000000 0.014161 9.611842\nK Al P C O\n4 2 2 2 14\ndirect\n0.028076 0.244436 0.757346 K\n0.471924 0.244436 0.757346 K\n0.528076 0.755564 0.242654 K\n0.971924 0.755564 0.242654 K\n0.750000 0.765417 0.642652 Al\n0.250000 0.234583 0.357348 Al\n0.250000 0.730936 0.562220 P\n0.750000 0.269064 0.437780 P\n0.750000 0.728416 0.891243 C\n0.250000 0.271584 0.108757 C\n0.250000 0.295153 0.979608 O\n0.750000 0.938338 0.823015 O\n0.750000 0.544083 0.801217 O\n0.057046 0.759774 0.651891 O\n0.442954 0.759774 0.651891 O\n0.750000 0.071221 0.555059 O\n0.250000 0.467509 0.497772 O\n0.750000 0.532491 0.502228 O\n0.250000 0.928779 0.444941 O\n0.557046 0.240226 0.348109 O\n0.942954 0.240226 0.348109 O\n0.250000 0.455917 0.198783 O\n0.250000 0.061662 0.176985 O\n0.750000 0.704847 0.020392 O\n",
"nsites": 24,
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"elements": [
"K",
"Al",
"P",
"C",
"O"
],
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"density": 2.485970887746394,
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"formula_full": "K4 Al2 P2 C2 O14",
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},
{
"id": "mp-754463",
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-0.160750 5.281253 6.527385\n-0.343390 -5.324299 6.571808\n8.909265 0.064955 -0.131003\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.527070 0.757188 0.083581 Na\n0.027075 0.257187 0.083583 Na\n0.472924 0.242813 0.916416 Na\n0.972928 0.742812 0.916420 Na\n0.130287 0.878950 0.264099 Na\n0.630289 0.378943 0.264098 Na\n0.869710 0.121055 0.735901 Na\n0.369715 0.621051 0.735902 Na\n0.256637 0.477432 0.344635 Fe\n0.243363 0.022569 0.655362 Fe\n0.756634 0.977429 0.344612 Fe\n0.743366 0.522571 0.655387 Fe\n0.481881 0.759576 0.426829 P\n0.981900 0.259580 0.426834 P\n0.518100 0.240420 0.573166 P\n0.018119 0.740423 0.573171 P\n0.735637 0.022197 0.066597 C\n0.235636 0.522202 0.066595 C\n0.264364 0.977798 0.933405 C\n0.764362 0.477803 0.933404 C\n0.267875 0.944695 0.070213 O\n0.767873 0.444695 0.070213 O\n0.732127 0.055305 0.929787 O\n0.232125 0.555305 0.929787 O\n0.837587 0.897932 0.121170 O\n0.337587 0.397936 0.121171 O\n0.162413 0.102064 0.878830 O\n0.662414 0.602068 0.878831 O\n0.635186 0.107516 0.165994 O\n0.135185 0.607522 0.165994 O\n0.364815 0.892478 0.834006 O\n0.864814 0.392483 0.834006 O\n0.423441 0.632511 0.317305 O\n0.923439 0.132510 0.317301 O\n0.576561 0.367491 0.682698 O\n0.076559 0.867489 0.682696 O\n0.600382 0.831589 0.334350 O\n0.100378 0.331589 0.334360 O\n0.399623 0.168411 0.665641 O\n0.899617 0.668411 0.665650 O\n0.437709 0.319539 0.430578 O\n0.937706 0.819540 0.430567 O\n0.562294 0.680461 0.569434 O\n0.062290 0.180461 0.569422 O\n0.331404 0.893181 0.474009 O\n0.831398 0.393192 0.474021 O\n0.668602 0.106808 0.525979 O\n0.168596 0.606818 0.525991 O\n",
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{
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.553678 0.000000 0.000000\n0.000000 5.234980 0.000000\n0.000000 0.143487 17.935838\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.279907 0.763560 0.040135 Na\n0.011074 0.250970 0.131269 Na\n0.511074 0.749030 0.368731 Na\n0.779907 0.236440 0.459865 Na\n0.220093 0.763560 0.540135 Na\n0.488926 0.250970 0.631269 Na\n0.988926 0.749030 0.868731 Na\n0.720093 0.236440 0.959865 Na\n0.734400 0.784272 0.172831 Fe\n0.234400 0.215728 0.327169 Fe\n0.765600 0.784272 0.672831 Fe\n0.265600 0.215728 0.827169 Fe\n0.245078 0.709725 0.212305 P\n0.745078 0.290275 0.287695 P\n0.254922 0.709725 0.712305 P\n0.754922 0.290275 0.787695 P\n0.764057 0.729900 0.032866 C\n0.264057 0.270100 0.467134 C\n0.735943 0.729900 0.532866 C\n0.235943 0.270100 0.967134 C\n0.233584 0.298336 0.037570 O\n0.759888 0.956476 0.063999 O\n0.758297 0.535951 0.079475 O\n0.056913 0.774488 0.163103 O\n0.433073 0.760238 0.161480 O\n0.756433 0.128986 0.215987 O\n0.235179 0.422051 0.235081 O\n0.735179 0.577949 0.264919 O\n0.256433 0.871014 0.284013 O\n0.556913 0.225512 0.336897 O\n0.933073 0.239762 0.338520 O\n0.258297 0.464049 0.420525 O\n0.259888 0.043524 0.436001 O\n0.733584 0.701664 0.462430 O\n0.266416 0.298336 0.537570 O\n0.740112 0.956476 0.563999 O\n0.741703 0.535951 0.579475 O\n0.066927 0.760238 0.661480 O\n0.443087 0.774488 0.663103 O\n0.743567 0.128986 0.715987 O\n0.264821 0.422051 0.735081 O\n0.764821 0.577949 0.764919 O\n0.243567 0.871014 0.784013 O\n0.566927 0.239762 0.838520 O\n0.943087 0.225512 0.836897 O\n0.241703 0.464049 0.920525 O\n0.240112 0.043524 0.936001 O\n0.766416 0.701664 0.962430 O\n",
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{
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