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{
"id": "mp-1218662",
"created_at": "2022-09-04T14:41:08.562472Z",
"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n-3.862595 3.862595 0.000000\n-7.725831 -3.863236 0.001982\n-0.001922 3.860673 12.643239\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.730865 0.645898 0.392372 Sr\n0.412713 0.282361 0.392214 Sr\n0.073824 0.963071 0.389282 Sr\n0.101943 0.686460 0.609654 Sr\n0.752046 0.386058 0.609850 Sr\n0.427395 0.036704 0.608505 Sr\n0.565787 0.464914 0.903510 Ce\n0.896426 0.803540 0.903609 Ce\n0.265540 0.868918 0.100002 Y\n0.602052 0.197481 0.098414 Y\n0.933869 0.532890 0.099374 Y\n0.231598 0.134589 0.902215 Y\n0.993482 0.253526 0.259510 Fe\n0.327356 0.586150 0.259137 Fe\n0.841761 0.078724 0.737754 Fe\n0.667274 0.916244 0.249209 Cu\n0.166309 0.415976 0.751407 Cu\n0.498174 0.752172 0.751480 Cu\n0.225872 0.639083 0.409174 O\n0.894922 0.300624 0.409533 O\n0.556936 0.971396 0.414731 O\n0.612080 0.693258 0.582580 O\n0.277814 0.362040 0.582332 O\n0.940789 0.029723 0.588700 O\n0.830494 0.334938 0.999615 O\n0.503458 0.997981 0.999208 O\n0.167330 0.666492 0.999369 O\n0.666810 0.666492 0.999369 O\n0.334953 0.334938 0.999615 O\n0.999353 0.997981 0.999208 O\n0.684498 0.407891 0.223518 O\n0.345544 0.077239 0.225243 O\n0.020743 0.739232 0.224983 O\n0.146382 0.927618 0.775443 O\n0.816672 0.591656 0.774530 O\n0.486429 0.256052 0.775816 O\n0.317142 0.591656 0.774530 O\n0.981704 0.256052 0.775816 O\n0.650556 0.927618 0.775443 O\n0.515040 0.739232 0.224983 O\n0.184092 0.407891 0.223518 O\n0.851975 0.077239 0.225243 O\n",
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},
{
"id": "mp-765311",
"created_at": "2022-09-04T14:41:08.539665Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n-0.724402 -2.002116 4.804921\n5.318551 0.009377 -0.052464\n0.482053 12.186392 4.674632\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.128276 0.506581 0.067300 Li\n0.628126 0.006580 0.567247 Li\n0.249162 0.250522 0.753147 V\n0.749420 0.750189 0.253110 V\n0.500670 0.492837 0.499685 Cr\n0.000783 0.992863 0.999433 Cr\n0.561917 0.230039 0.116110 P\n0.061763 0.730067 0.616068 P\n0.945342 0.267777 0.386405 P\n0.445444 0.767939 0.886438 P\n0.178933 0.871201 0.170689 H\n0.678844 0.370998 0.670622 H\n0.324420 0.668829 0.337182 H\n0.824220 0.168668 0.837210 H\n0.504802 0.679283 0.362310 O\n0.004627 0.179553 0.862371 O\n0.523160 0.986076 0.187249 O\n0.022503 0.485677 0.687001 O\n0.943155 0.032381 0.317592 O\n0.442939 0.532602 0.817529 O\n0.327917 0.219733 0.040982 O\n0.827833 0.719926 0.540882 O\n0.820250 0.255131 0.061908 O\n0.320109 0.755135 0.561960 O\n0.692878 0.232900 0.445788 O\n0.193074 0.732882 0.945799 O\n0.176059 0.279566 0.460800 O\n0.676237 0.779584 0.960797 O\n0.556203 0.474266 0.178075 O\n0.056176 0.974165 0.678131 O\n0.970786 0.512677 0.315235 O\n0.470721 0.012848 0.815312 O\n0.009854 0.802972 0.138557 O\n0.509560 0.302965 0.638519 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.0942514749644213,
"volume": 360.73706021931815,
"volume_molar": 6.389439276439208,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.25619228,
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"updated_at": "2021-11-28T01:35:10.297000Z",
"spacegroup": 1
},
{
"id": "mp-1195950",
"created_at": "2022-09-04T14:41:04.260749Z",
"structure_string": "Na4 La4 P8 H16 C4 O28\n1.0\n15.326479 0.000000 0.000000\n0.000000 6.961663 0.000000\n0.000000 0.650528 7.042633\nNa La P H C O\n4 4 8 16 4 28\ndirect\n0.536453 0.136782 0.791775 Na\n0.036453 0.363218 0.208225 Na\n0.463547 0.863218 0.208225 Na\n0.963547 0.636782 0.791775 Na\n0.602669 0.427724 0.344445 La\n0.102669 0.072276 0.655555 La\n0.397331 0.572276 0.655555 La\n0.897331 0.927724 0.344445 La\n0.409567 0.363815 0.171247 P\n0.909567 0.136185 0.828753 P\n0.590433 0.636185 0.828753 P\n0.090433 0.863815 0.171247 P\n0.657053 0.902331 0.477962 P\n0.157053 0.597669 0.522038 P\n0.342947 0.097669 0.522038 P\n0.842947 0.402331 0.477962 P\n0.701756 0.208057 0.031413 H\n0.201756 0.291943 0.968587 H\n0.298244 0.791943 0.968587 H\n0.798244 0.708057 0.031413 H\n0.611706 0.123591 0.099775 H\n0.111706 0.376409 0.900225 H\n0.388294 0.876409 0.900225 H\n0.888294 0.623591 0.099775 H\n0.267529 0.325764 0.311706 H\n0.767529 0.174236 0.688294 H\n0.732471 0.674236 0.688294 H\n0.232471 0.825764 0.311706 H\n0.297247 0.122902 0.192317 H\n0.797247 0.377098 0.807683 H\n0.702753 0.877098 0.807683 H\n0.202753 0.622902 0.192317 H\n0.321483 0.225963 0.289120 C\n0.821483 0.274037 0.710880 C\n0.678517 0.774037 0.710880 C\n0.178517 0.725963 0.289120 C\n0.596893 0.774113 0.367221 O\n0.096893 0.725887 0.632779 O\n0.403107 0.225887 0.632779 O\n0.903107 0.274113 0.367221 O\n0.625968 0.539482 0.015927 O\n0.125968 0.960518 0.984073 O\n0.374032 0.460518 0.984073 O\n0.874032 0.039482 0.015927 O\n0.560909 0.482080 0.691390 O\n0.060909 0.017920 0.308610 O\n0.439091 0.517920 0.308610 O\n0.939091 0.982080 0.691390 O\n0.752077 0.430369 0.387521 O\n0.252077 0.069631 0.612479 O\n0.247923 0.569631 0.612479 O\n0.747923 0.930369 0.387521 O\n0.658445 0.109734 0.008145 O\n0.158445 0.390266 0.991855 O\n0.341555 0.890266 0.991855 O\n0.841555 0.609734 0.008145 O\n0.488589 0.228182 0.147728 O\n0.988589 0.271818 0.852272 O\n0.511411 0.771818 0.852272 O\n0.011411 0.728182 0.147728 O\n0.613166 0.098261 0.503692 O\n0.113166 0.401739 0.496308 O\n0.386834 0.901739 0.496308 O\n0.886834 0.598261 0.503692 O\n",
"nsites": 64,
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"elements": [
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"density": 3.110387422086674,
"density_atomic": 0.08517056455417993,
"volume": 751.4333189524345,
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"formula_full": "Na4 La4 P8 H16 C4 O28",
"formula_reduced": "NaLaP2H4CO7",
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"energy": -433.84697224,
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"updated_at": "2021-11-28T01:35:10.228000Z",
"spacegroup": 14
},
{
"id": "mp-1204366",
"created_at": "2022-09-04T14:41:08.265503Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.972483 0.000000 0.000000\n0.000000 11.075076 0.000000\n0.000000 0.000000 13.226058\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.819403 0.672975 0.758312 Re\n0.180597 0.327025 0.258312 Re\n0.819403 0.827025 0.258312 Re\n0.180597 0.172975 0.758312 Re\n0.698331 0.437028 0.481715 C\n0.301669 0.562972 0.981715 C\n0.698331 0.062972 0.981715 C\n0.301669 0.937028 0.481715 C\n0.493704 0.449814 0.645808 S\n0.506296 0.550186 0.145808 S\n0.493704 0.050186 0.145808 S\n0.506296 0.949814 0.645808 S\n0.762428 0.446423 0.400834 N\n0.237572 0.553577 0.900834 N\n0.762428 0.053577 0.900834 N\n0.237572 0.946423 0.400834 N\n0.636087 0.425701 0.569815 N\n0.363913 0.574299 0.069815 N\n0.636087 0.074299 0.069815 N\n0.363913 0.925701 0.569815 N\n0.003153 0.792722 0.844124 Cl\n0.996847 0.207278 0.344124 Cl\n0.003153 0.707278 0.344124 Cl\n0.996847 0.292722 0.844124 Cl\n0.608357 0.778015 0.843445 Cl\n0.391643 0.221985 0.343445 Cl\n0.608357 0.721985 0.343445 Cl\n0.391643 0.278015 0.843445 Cl\n0.050933 0.586651 0.679633 Cl\n0.949067 0.413349 0.179633 Cl\n0.050933 0.913349 0.179633 Cl\n0.949067 0.086651 0.679633 Cl\n0.749879 0.537091 0.804859 O\n0.250121 0.462909 0.304859 O\n0.749879 0.962909 0.304859 O\n0.250121 0.037091 0.804859 O\n0.732065 0.711015 0.643254 O\n0.267935 0.288985 0.143254 O\n0.732065 0.788985 0.143254 O\n0.267935 0.211015 0.643254 O\n",
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],
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"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
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},
{
"id": "mp-776591",
"created_at": "2022-09-04T14:41:08.435536Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.488617 0.000000 0.000000\n-2.547012 6.981971 0.000000\n-0.371794 -1.504200 14.265790\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.256048 0.861944 0.695257 Li\n0.068225 0.465956 0.640715 Li\n0.407819 0.796846 0.974983 Li\n0.593851 0.202624 0.025904 Li\n0.932701 0.538317 0.357767 Li\n0.743236 0.132748 0.305797 Li\n0.335808 0.335428 0.835490 Mn\n0.666757 0.667543 0.667204 Mn\n0.668324 0.667265 0.166145 Mn\n0.334019 0.334194 0.331994 V\n0.994337 0.996795 0.499125 V\n0.001454 0.999051 0.000010 V\n0.013761 0.379104 0.145640 P\n0.320042 0.953629 0.186963 P\n0.348497 0.714940 0.480907 P\n0.640511 0.284691 0.518465 P\n0.681918 0.047810 0.812881 P\n0.992370 0.618723 0.854624 P\n0.052504 0.987548 0.325229 H\n0.278018 0.347635 0.007401 H\n0.390411 0.324811 0.661310 H\n0.616690 0.682550 0.338562 H\n0.722395 0.651754 0.992336 H\n0.943037 0.009134 0.675981 H\n0.093129 0.830530 0.902271 O\n0.059698 0.841219 0.225066 O\n0.137659 0.796243 0.447687 O\n0.211587 0.542771 0.885839 O\n0.297810 0.958389 0.078313 O\n0.036055 0.373437 0.254404 O\n0.351138 0.708349 0.587882 O\n0.249794 0.506036 0.430901 O\n0.054609 0.096966 0.371834 O\n0.274408 0.491689 0.107847 O\n0.280584 0.238223 0.961298 O\n0.576745 0.835540 0.766048 O\n0.541370 0.878278 0.214371 O\n0.388818 0.434348 0.706552 O\n0.619562 0.826432 0.447342 O\n0.371246 0.172760 0.552241 O\n0.617644 0.573460 0.292972 O\n0.461079 0.125247 0.786831 O\n0.423117 0.165502 0.233289 O\n0.721296 0.761005 0.039060 O\n0.729663 0.507918 0.892343 O\n0.942807 0.898834 0.629698 O\n0.744266 0.494632 0.567070 O\n0.629776 0.291785 0.409782 O\n0.979621 0.623028 0.747242 O\n0.705811 0.043167 0.921634 O\n0.792420 0.454500 0.118885 O\n0.852041 0.201627 0.547496 O\n0.942372 0.159415 0.774335 O\n0.911140 0.167628 0.098779 O\n",
"nsites": 54,
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"elements": [
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"density": 3.132110198347163,
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"energy": -396.84982422,
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"updated_at": "2021-11-28T01:35:08.300000Z",
"spacegroup": 1
},
{
"id": "mp-1178079",
"created_at": "2022-09-04T14:41:13.582401Z",
"structure_string": "Li12 Mn1 Cr3 P4 C4 O28\n1.0\n6.499491 0.000000 0.000000\n0.000000 8.681720 0.000000\n0.000000 0.805525 9.967540\nLi Mn Cr P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.897740 0.611032 Li\n0.000000 0.897358 0.117958 Li\n0.223941 0.728418 0.869960 Li\n0.776059 0.728418 0.869960 Li\n0.226414 0.728635 0.372634 Li\n0.773586 0.728635 0.372634 Li\n0.724542 0.272873 0.628137 Li\n0.275458 0.272873 0.628137 Li\n0.722509 0.270241 0.128470 Li\n0.277491 0.270241 0.128470 Li\n0.500000 0.107389 0.885492 Li\n0.500000 0.109174 0.386680 Li\n0.000000 0.340816 0.389465 Mn\n0.500000 0.665304 0.603411 Cr\n0.500000 0.664919 0.103378 Cr\n0.000000 0.333205 0.896547 Cr\n0.000000 0.588009 0.640011 P\n0.000000 0.587855 0.138039 P\n0.500000 0.411308 0.862032 P\n0.500000 0.410442 0.363248 P\n0.500000 0.966755 0.647693 C\n0.500000 0.966270 0.147770 C\n0.000000 0.032177 0.851093 C\n0.000000 0.034698 0.349664 C\n0.500000 0.944448 0.522252 O\n0.000000 0.893437 0.809900 O\n0.500000 0.944193 0.022471 O\n0.500000 0.846110 0.736095 O\n0.000000 0.891551 0.317710 O\n0.500000 0.845546 0.236175 O\n0.186268 0.686517 0.582734 O\n0.813732 0.686517 0.582734 O\n0.186266 0.686745 0.083406 O\n0.813734 0.686745 0.083406 O\n0.500000 0.577112 0.908593 O\n0.000000 0.581677 0.795614 O\n0.500000 0.577078 0.408478 O\n0.000000 0.576250 0.294548 O\n0.500000 0.419039 0.706733 O\n0.000000 0.421736 0.595386 O\n0.500000 0.418094 0.207520 O\n0.000000 0.421816 0.092503 O\n0.313715 0.312723 0.918656 O\n0.686285 0.312723 0.918656 O\n0.685305 0.312110 0.419964 O\n0.314695 0.312110 0.419964 O\n0.000000 0.152523 0.762467 O\n0.500000 0.105363 0.688872 O\n0.000000 0.147316 0.254669 O\n0.000000 0.054803 0.976158 O\n0.500000 0.104864 0.189190 O\n0.000000 0.067100 0.473228 O\n",
"nsites": 52,
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"elements": [
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],
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"volume": 562.4359973829933,
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"formula_full": "Li12 Mn1 Cr3 P4 C4 O28",
"formula_reduced": "Li12MnCr3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -383.0403738,
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},
{
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