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{
"id": "mp-1105454",
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"structure_string": "Sr4 Gd2 Mo2 O12\n1.0\n5.898240 0.000000 0.000000\n0.000000 5.982191 0.000000\n-5.796844 0.000000 8.338096\nSr Gd Mo O\n4 2 2 12\ndirect\n0.237482 0.462729 0.749172 Sr\n0.237482 0.037271 0.249172 Sr\n0.762518 0.537271 0.250828 Sr\n0.762518 0.962729 0.750828 Sr\n0.500000 0.500000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.774406 0.198440 0.541095 O\n0.774406 0.301560 0.041095 O\n0.225594 0.801560 0.458905 O\n0.225594 0.698440 0.958905 O\n0.148111 0.228418 0.947891 O\n0.148111 0.271582 0.447891 O\n0.851889 0.771582 0.052109 O\n0.851889 0.728418 0.552109 O\n0.321059 0.024223 0.731425 O\n0.321059 0.475777 0.231425 O\n0.678941 0.975777 0.268575 O\n0.678941 0.524223 0.768575 O\n",
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{
"id": "mp-1197761",
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"structure_string": "K8 V16 P8 O64\n1.0\n4.829580 0.000000 0.000000\n0.218119 14.005110 0.000000\n0.111344 6.992722 20.410512\nK V P O\n8 16 8 64\ndirect\n0.809191 0.469742 0.374277 K\n0.190809 0.530258 0.625723 K\n0.189607 0.158058 0.872823 K\n0.810393 0.841942 0.127177 K\n0.745038 0.346092 0.128495 K\n0.254962 0.653908 0.871505 K\n0.251141 0.026467 0.630540 K\n0.748859 0.973533 0.369460 K\n0.318027 0.372785 0.255291 V\n0.681973 0.627215 0.744709 V\n0.797011 0.156663 0.022723 V\n0.202989 0.843337 0.977277 V\n0.320331 0.128897 0.241990 V\n0.679669 0.871103 0.758010 V\n0.671659 0.372771 0.755460 V\n0.328341 0.627229 0.244540 V\n0.198672 0.319110 0.521302 V\n0.801328 0.680890 0.478698 V\n0.671173 0.130128 0.741946 V\n0.328827 0.869872 0.258054 V\n0.694459 0.173073 0.480416 V\n0.305541 0.826927 0.519584 V\n0.301722 0.343560 0.981675 V\n0.698278 0.656440 0.018325 V\n0.181189 0.171672 0.379061 P\n0.818811 0.828328 0.620939 P\n0.690917 0.332445 0.617581 P\n0.309083 0.667555 0.382419 P\n0.302995 0.047418 0.119361 P\n0.697005 0.952582 0.880639 P\n0.812877 0.446657 0.880887 P\n0.187123 0.553343 0.119113 P\n0.405537 0.210774 0.533004 O\n0.594463 0.789226 0.466996 O\n0.590438 0.253817 0.034039 O\n0.409562 0.746183 0.965961 O\n0.110556 0.068282 0.059363 O\n0.889444 0.931718 0.940637 O\n0.877944 0.151177 0.402607 O\n0.122056 0.848823 0.597393 O\n0.882952 0.370691 0.557414 O\n0.117048 0.629309 0.442586 O\n0.091419 0.245543 0.976360 O\n0.908581 0.754457 0.023640 O\n0.905101 0.276281 0.474766 O\n0.094899 0.723719 0.525234 O\n0.117951 0.442072 0.903599 O\n0.882049 0.557928 0.096401 O\n0.384012 0.348206 0.595521 O\n0.615988 0.651794 0.404479 O\n0.761562 0.219597 0.654844 O\n0.238438 0.780403 0.345156 O\n0.672160 0.132330 0.959736 O\n0.327840 0.867670 0.040264 O\n0.609731 0.054493 0.097299 O\n0.390269 0.945507 0.902701 O\n0.744895 0.062619 0.835993 O\n0.255105 0.937381 0.164007 O\n0.323459 0.406248 0.458212 O\n0.676541 0.593752 0.541788 O\n0.216085 0.285634 0.340848 O\n0.783915 0.714366 0.659152 O\n0.619586 0.421079 0.941089 O\n0.380414 0.578921 0.058911 O\n0.246975 0.105269 0.335523 O\n0.753025 0.894731 0.664477 O\n0.740957 0.398927 0.661598 O\n0.259043 0.601073 0.338402 O\n0.768638 0.371600 0.842616 O\n0.231362 0.628400 0.157384 O\n0.817071 0.077368 0.539115 O\n0.182929 0.922632 0.460885 O\n0.178210 0.381218 0.040064 O\n0.821790 0.618782 0.959936 O\n0.228817 0.123557 0.156172 O\n0.771183 0.876443 0.843828 O\n0.376408 0.138904 0.438830 O\n0.623592 0.861096 0.561170 O\n0.750807 0.557397 0.837986 O\n0.249193 0.442603 0.162014 O\n0.768308 0.017671 0.726770 O\n0.231692 0.982329 0.273230 O\n0.224702 0.256943 0.225176 O\n0.775298 0.743057 0.774824 O\n0.770243 0.245344 0.770658 O\n0.229757 0.754656 0.229342 O\n0.223009 0.484214 0.271985 O\n0.776991 0.515786 0.728015 O\n0.655999 0.369540 0.257398 O\n0.344001 0.630460 0.742602 O\n0.333318 0.132051 0.740429 O\n0.666682 0.867949 0.259571 O\n0.658316 0.128266 0.240180 O\n0.341684 0.871734 0.759820 O\n0.333805 0.373289 0.757050 O\n0.666195 0.626711 0.242950 O\n",
"nsites": 96,
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"elements": [
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"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.8862805468132975,
"density_atomic": 0.06953787984395686,
"volume": 1380.5425217942247,
"volume_molar": 8.66023061605228,
"formula_full": "K8 V16 P8 O64",
"formula_reduced": "KV2PO8",
"formula_anonymous": "ABC2D8",
"energy": -753.65426417,
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"spacegroup": 2
},
{
"id": "mp-1174093",
"created_at": "2022-09-04T14:42:18.349270Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.934627 0.000000 0.000000\n0.147398 5.053450 0.000000\n1.175114 0.743612 9.671182\nLi Mn Co O\n4 1 3 8\ndirect\n0.876747 0.124203 0.748275 Li\n0.634530 0.374968 0.245144 Li\n0.365470 0.625032 0.754856 Li\n0.123253 0.875797 0.251725 Li\n0.000000 0.500000 0.500000 Mn\n0.750493 0.750565 0.001396 Co\n0.500000 0.000000 0.500000 Co\n0.249507 0.249435 0.998604 Co\n0.315690 0.934567 0.884060 O\n0.035646 0.176574 0.393441 O\n0.813184 0.437578 0.882975 O\n0.591372 0.696676 0.385963 O\n0.408628 0.303324 0.614037 O\n0.186816 0.562422 0.117025 O\n0.964354 0.823426 0.606559 O\n0.684310 0.065433 0.115940 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.486387823408844,
"density_atomic": 0.11155769810392434,
"volume": 143.42354021230165,
"volume_molar": 5.3982296716000056,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.44293345,
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"spacegroup": 2
},
{
"id": "mp-559594",
"created_at": "2022-09-04T14:42:11.602698Z",
"structure_string": "La4 Ga4 Se8 O4\n1.0\n5.991368 0.000000 0.000000\n0.000000 6.011131 0.000000\n0.000000 0.000000 12.448169\nLa Ga Se O\n4 4 8 4\ndirect\n0.756085 0.497258 0.094186 La\n0.256085 0.002742 0.094186 La\n0.256085 0.502742 0.905814 La\n0.756085 0.997258 0.905814 La\n0.657828 0.077148 0.397950 Ga\n0.157828 0.922852 0.602050 Ga\n0.657828 0.577148 0.602050 Ga\n0.157828 0.422852 0.397950 Ga\n0.752927 0.993653 0.219358 Se\n0.249896 0.023563 0.414481 Se\n0.252927 0.506347 0.219358 Se\n0.749896 0.476437 0.414481 Se\n0.249896 0.523563 0.585519 Se\n0.749896 0.976437 0.585519 Se\n0.752927 0.493653 0.780642 Se\n0.252927 0.006347 0.780642 Se\n0.002563 0.249640 0.998664 O\n0.002563 0.749640 0.001336 O\n0.502563 0.750360 0.001336 O\n0.502563 0.250360 0.998664 O\n",
"nsites": 20,
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"elements": [
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"density": 5.667704681738773,
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"volume": 448.31953579115316,
"volume_molar": 13.499216749960912,
"formula_full": "La4 Ga4 Se8 O4",
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"updated_at": "2021-11-28T01:35:41.907000Z",
"spacegroup": 29
},
{
"id": "mp-1518956",
"created_at": "2022-09-04T14:42:06.349980Z",
"structure_string": "Na1 Eu1 V4 O12\n1.0\n0.000000 -3.631197 -4.139620\n0.000000 -3.631197 4.139620\n-7.416791 0.000000 0.000000\nNa Eu V O\n1 1 4 12\ndirect\n0.994203 0.005797 0.500000 Na\n0.458183 0.541817 -0.000000 Eu\n0.477227 0.036357 0.255418 V\n0.477227 0.036357 0.744582 V\n0.963643 0.522773 0.744582 V\n0.963643 0.522773 0.255418 V\n0.298819 0.262516 0.248549 O\n0.737484 0.701181 0.248549 O\n0.737484 0.701181 0.751451 O\n0.298819 0.262516 0.751451 O\n0.245704 0.754296 0.218707 O\n0.784866 0.215134 0.279726 O\n0.784866 0.215134 0.720274 O\n0.245704 0.754296 0.781293 O\n0.536450 0.016205 0.000000 O\n0.466090 0.968906 0.500000 O\n0.983795 0.463550 -0.000000 O\n0.031094 0.533910 0.500000 O\n",
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"density": 4.25020825796111,
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"volume": 222.97507782447363,
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"formula_full": "Na1 Eu1 V4 O12",
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{
"id": "mp-1235950",
"created_at": "2022-09-04T14:42:07.838250Z",
"structure_string": "Li1 Zn1 Co4 O8\n1.0\n2.885326 -0.040138 0.347503\n0.997589 7.227339 1.391890\n-0.679411 1.367532 7.402985\nLi Zn Co O\n1 1 4 8\ndirect\n0.857411 0.548926 0.507689 Li\n0.550600 0.992622 0.179541 Zn\n0.569200 0.205578 0.553158 Co\n0.015075 0.568689 0.166357 Co\n0.945954 0.389963 0.869964 Co\n0.259379 0.846794 0.598933 Co\n0.826863 0.680564 0.692534 O\n0.466529 0.374564 0.689073 O\n0.515395 0.710163 0.246547 O\n0.024600 0.342090 0.400501 O\n0.115273 0.063909 0.694285 O\n0.006125 0.146828 0.036931 O\n0.678714 0.999781 0.442467 O\n0.423420 0.489203 0.018957 O\n",
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],
"chemical_system": "Co-Li-O-Zn",
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"density_atomic": 0.09247096765600947,
"volume": 151.39886988183986,
"volume_molar": 6.512466466666888,
"formula_full": "Li1 Zn1 Co4 O8",
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"energy": -88.59372344,
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{
"id": "mp-653096",
"created_at": "2022-09-04T14:42:11.608863Z",
"structure_string": "Se16 S8 N16 Cl16\n1.0\n7.955228 0.000000 0.000000\n0.000000 8.387439 0.000000\n0.000000 0.000000 20.606437\nSe S N Cl\n16 8 16 16\ndirect\n0.420159 0.583464 0.096535 Se\n0.920159 0.416536 0.403465 Se\n0.920159 0.916536 0.096535 Se\n0.079841 0.583464 0.596535 Se\n0.691523 0.999921 0.702897 Se\n0.308477 0.500079 0.202897 Se\n0.808477 0.999921 0.202897 Se\n0.420159 0.083464 0.403465 Se\n0.079841 0.083464 0.903465 Se\n0.191523 0.500079 0.702897 Se\n0.579841 0.916536 0.596535 Se\n0.691523 0.499921 0.797103 Se\n0.308477 0.000079 0.297103 Se\n0.191523 0.000079 0.797103 Se\n0.808477 0.499921 0.297103 Se\n0.579841 0.416536 0.903465 Se\n0.563412 0.758932 0.879484 S\n0.063412 0.241068 0.620516 S\n0.436588 0.741068 0.379484 S\n0.063412 0.741068 0.879484 S\n0.936588 0.258932 0.120516 S\n0.563412 0.258932 0.620516 S\n0.936588 0.758932 0.379484 S\n0.436588 0.241068 0.120516 S\n0.511593 0.116228 0.574872 N\n0.011592 0.883772 0.925128 N\n0.488407 0.883772 0.425128 N\n0.151116 0.292955 0.684593 N\n0.151116 0.792955 0.815407 N\n0.348884 0.292955 0.184593 N\n0.848884 0.207045 0.184593 N\n0.651116 0.707045 0.815407 N\n0.988407 0.116228 0.074872 N\n0.348884 0.792955 0.315407 N\n0.011592 0.383772 0.574872 N\n0.988407 0.616228 0.425128 N\n0.488407 0.383772 0.074872 N\n0.651116 0.207045 0.684593 N\n0.848884 0.707045 0.315407 N\n0.511593 0.616228 0.925128 N\n0.260316 0.367383 0.839234 Cl\n0.325230 0.573186 0.535760 Cl\n0.825230 0.926814 0.535760 Cl\n0.260316 0.867383 0.660766 Cl\n0.739684 0.632617 0.160766 Cl\n0.825230 0.426814 0.964240 Cl\n0.674770 0.426814 0.464240 Cl\n0.674770 0.926814 0.035760 Cl\n0.760316 0.132617 0.839234 Cl\n0.739684 0.132617 0.339234 Cl\n0.174770 0.573186 0.035760 Cl\n0.239684 0.867383 0.160766 Cl\n0.174770 0.073186 0.464240 Cl\n0.239684 0.367383 0.339234 Cl\n0.325230 0.073186 0.964240 Cl\n0.760316 0.632617 0.660766 Cl\n",
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"formula_full": "Se16 S8 N16 Cl16",
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{
"id": "mp-1147573",
"created_at": "2022-09-04T14:42:14.659476Z",
"structure_string": "Ga2 Co1 S2 O2\n1.0\n-1.886226 1.886226 8.332635\n1.886226 -1.886226 8.332635\n1.886226 1.886226 -8.332635\nGa Co S O\n2 1 2 2\ndirect\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Co\n0.855779 0.855779 0.000000 S\n0.144221 0.144221 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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"formula_full": "Ga2 Co1 S2 O2",
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"energy": -33.16898602,
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{
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{
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{
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}