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{
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"results": [
{
"id": "mp-758827",
"created_at": "2022-09-04T14:45:01.742716Z",
"structure_string": "Li6 Mn17 O40\n1.0\n2.909792 5.058714 0.000000\n-2.909792 5.058714 0.000000\n0.000000 3.221725 23.834663\nLi Mn O\n6 17 40\ndirect\n0.223533 0.223533 0.827359 Li\n0.025506 0.025506 0.427557 Li\n0.772701 0.772701 0.174100 Li\n0.826704 0.826704 0.025300 Li\n0.624981 0.624981 0.624173 Li\n0.576295 0.576295 0.773115 Li\n0.606331 0.096430 0.700935 Mn\n0.702487 0.195891 0.899053 Mn\n0.498322 0.001529 0.500349 Mn\n0.300386 0.300386 0.598926 Mn\n0.096553 0.096553 0.700833 Mn\n0.100291 0.100291 0.198615 Mn\n0.499627 0.499627 0.999663 Mn\n0.001529 0.498322 0.500349 Mn\n0.899833 0.399799 0.300162 Mn\n0.799451 0.300746 0.099632 Mn\n0.096430 0.606331 0.700935 Mn\n0.195891 0.702487 0.899053 Mn\n0.699050 0.699050 0.401761 Mn\n0.899836 0.899836 0.300130 Mn\n0.701897 0.701897 0.899144 Mn\n0.300746 0.799451 0.099632 Mn\n0.399799 0.899833 0.300162 Mn\n0.571773 0.011391 0.345988 O\n0.563413 0.038326 0.860166 O\n0.761707 0.237447 0.739504 O\n0.665595 0.187136 0.047261 O\n0.612434 0.136961 0.552422 O\n0.253187 0.253187 0.742270 O\n0.136408 0.136408 0.059663 O\n0.053056 0.053056 0.342181 O\n0.227639 0.227639 0.253155 O\n0.464862 0.464862 0.140201 O\n0.337015 0.337015 0.459990 O\n0.429936 0.429936 0.651902 O\n0.372450 0.372450 0.947375 O\n0.168606 0.168606 0.546744 O\n0.037014 0.037014 0.859952 O\n0.987487 0.428967 0.652627 O\n0.788610 0.227837 0.254068 O\n0.936027 0.410918 0.152793 O\n0.187136 0.665595 0.047261 O\n0.136961 0.612434 0.552422 O\n0.038326 0.563413 0.860166 O\n0.237447 0.761707 0.739504 O\n0.863756 0.388803 0.447213 O\n0.011391 0.571773 0.345988 O\n0.808815 0.373305 0.946543 O\n0.634687 0.634687 0.053217 O\n0.833260 0.833260 0.452664 O\n0.762677 0.762677 0.739851 O\n0.852911 0.852911 0.942171 O\n0.571952 0.571952 0.346912 O\n0.746503 0.746503 0.258121 O\n0.668417 0.668417 0.542628 O\n0.546869 0.546869 0.857186 O\n0.965652 0.965652 0.146991 O\n0.946423 0.946423 0.658501 O\n0.373305 0.808815 0.946543 O\n0.388803 0.863756 0.447213 O\n0.410918 0.936027 0.152793 O\n0.227837 0.788610 0.254068 O\n0.428967 0.987487 0.652627 O\n",
"nsites": 63,
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"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.82325673060247,
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"volume": 701.6832083464275,
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"formula_full": "Li6 Mn17 O40",
"formula_reduced": "Li6Mn17O40",
"formula_anonymous": "A6B17C40",
"energy": -475.45872469,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.947000Z",
"spacegroup": 8
},
{
"id": "mp-1201029",
"created_at": "2022-09-04T14:47:26.343664Z",
"structure_string": "Nd4 Mn10 Co24\n1.0\n8.387020 0.000000 0.000000\n-4.193510 7.263372 0.000000\n0.000000 0.000000 8.234682\nNd Mn Co\n4 10 24\ndirect\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.384523 Mn\n0.666667 0.333333 0.615477 Mn\n0.666667 0.333333 0.884523 Mn\n0.333333 0.666667 0.115477 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.330140 0.376811 0.250000 Co\n0.623189 0.953328 0.250000 Co\n0.046672 0.669860 0.250000 Co\n0.623189 0.669860 0.250000 Co\n0.046672 0.376811 0.250000 Co\n0.330140 0.953328 0.250000 Co\n0.669860 0.623189 0.750000 Co\n0.376811 0.046672 0.750000 Co\n0.953328 0.330140 0.750000 Co\n0.376811 0.330140 0.750000 Co\n0.953328 0.623189 0.750000 Co\n0.669860 0.046672 0.750000 Co\n0.166219 0.833781 0.511722 Co\n0.166219 0.332438 0.511722 Co\n0.667562 0.833781 0.511722 Co\n0.833781 0.166219 0.488278 Co\n0.833781 0.667562 0.488278 Co\n0.332438 0.166219 0.488278 Co\n0.833781 0.166219 0.011722 Co\n0.833781 0.667562 0.011722 Co\n0.332438 0.166219 0.011722 Co\n0.166219 0.833781 0.988278 Co\n0.166219 0.332438 0.988278 Co\n0.667562 0.833781 0.988278 Co\n",
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"elements": [
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"Mn",
"Co"
],
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"density": 8.410414506849849,
"density_atomic": 0.07575142340438364,
"volume": 501.64073877720676,
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"formula_full": "Nd4 Mn10 Co24",
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"energy": -280.39769117,
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"updated_at": "2021-11-28T01:38:09.457000Z",
"spacegroup": 194
},
{
"id": "mp-1176684",
"created_at": "2022-09-04T14:40:30.290788Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n7.296756 0.000000 0.000000\n0.000000 8.473429 0.000000\n0.000000 0.037764 14.658545\nLi Mn P O\n6 12 12 48\ndirect\n0.834611 0.819819 0.658734 Li\n0.681982 0.823711 0.009632 Li\n0.822166 0.843994 0.335395 Li\n0.322166 0.156006 0.664605 Li\n0.181982 0.176289 0.990368 Li\n0.334611 0.180181 0.341266 Li\n0.962745 0.485392 0.666587 Mn\n0.047803 0.498776 0.335040 Mn\n0.004613 0.517749 0.992545 Mn\n0.547803 0.501224 0.664960 Mn\n0.504613 0.482251 0.007455 Mn\n0.462745 0.514608 0.333413 Mn\n0.546086 0.994398 0.173875 Mn\n0.506458 0.975643 0.495106 Mn\n0.457614 0.987861 0.835459 Mn\n0.006458 0.024357 0.504894 Mn\n0.957614 0.012139 0.164541 Mn\n0.046086 0.005602 0.826125 Mn\n0.258307 0.301556 0.159209 P\n0.237896 0.334622 0.514517 P\n0.255912 0.362389 0.821105 P\n0.755912 0.637611 0.178895 P\n0.737896 0.665378 0.485483 P\n0.758307 0.698444 0.840791 P\n0.251598 0.809621 0.662800 P\n0.258332 0.839772 0.022647 P\n0.231797 0.858006 0.325840 P\n0.731797 0.141994 0.674160 P\n0.758332 0.160228 0.977353 P\n0.751598 0.190379 0.337200 P\n0.573459 0.284284 0.346585 O\n0.922473 0.285023 0.361109 O\n0.753175 0.317564 0.700122 O\n0.056986 0.324804 0.567805 O\n0.734738 0.324788 0.017499 O\n0.393863 0.361382 0.584079 O\n0.238616 0.345417 0.261203 O\n0.275934 0.368332 0.926414 O\n0.434364 0.426439 0.777317 O\n0.232875 0.462253 0.436186 O\n0.281446 0.447417 0.098827 O\n0.087739 0.451721 0.789992 O\n0.732875 0.537747 0.563814 O\n0.587739 0.548279 0.210008 O\n0.781446 0.552583 0.901173 O\n0.934364 0.573561 0.222683 O\n0.738616 0.654583 0.738797 O\n0.775934 0.631668 0.073586 O\n0.893863 0.638618 0.415921 O\n0.556986 0.675196 0.432195 O\n0.234738 0.675212 0.982501 O\n0.253175 0.682436 0.299878 O\n0.422473 0.714977 0.638891 O\n0.073459 0.715716 0.653415 O\n0.929362 0.807856 0.855879 O\n0.588799 0.789043 0.878243 O\n0.735046 0.820739 0.205593 O\n0.771252 0.828519 0.530924 O\n0.443279 0.849523 0.075464 O\n0.095981 0.875698 0.087413 O\n0.215367 0.881085 0.429438 O\n0.264261 0.869981 0.766985 O\n0.052093 0.926437 0.282522 O\n0.242260 0.962089 0.603541 O\n0.394960 0.961785 0.291561 O\n0.262912 0.968355 0.944320 O\n0.894960 0.038215 0.708439 O\n0.742260 0.037911 0.396459 O\n0.762912 0.031645 0.055680 O\n0.552093 0.073563 0.717478 O\n0.715367 0.118915 0.570562 O\n0.764261 0.130019 0.233015 O\n0.595981 0.124302 0.912587 O\n0.271252 0.171481 0.469076 O\n0.943279 0.150477 0.924536 O\n0.235046 0.179261 0.794407 O\n0.088799 0.210957 0.121757 O\n0.429362 0.192144 0.144121 O\n",
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.372243531816282,
"density_atomic": 0.08606265096509615,
"volume": 906.3164929887407,
"volume_molar": 6.997391658830448,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -617.91616057,
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"updated_at": "2021-11-28T01:34:50.733000Z",
"spacegroup": 4
},
{
"id": "mp-1006611",
"created_at": "2022-09-04T14:41:58.724602Z",
"structure_string": "Sb12 S9 N18 O36 F36\n1.0\n7.494460 0.000000 0.000000\n0.255158 17.792247 0.000000\n0.188072 8.834551 15.447443\nSb S N O F\n12 9 18 36 36\ndirect\n0.494807 0.024917 0.815856 Sb\n0.492602 0.158408 0.025906 Sb\n0.495136 0.815984 0.158658 Sb\n0.574552 0.599145 0.867513 Sb\n0.581967 0.526661 0.606378 Sb\n0.622659 0.874592 0.529194 Sb\n0.157038 0.148084 0.492754 Sb\n0.113822 0.366911 0.141452 Sb\n0.160282 0.486641 0.367510 Sb\n0.127254 0.663977 0.667668 Sb\n0.602229 0.333205 0.335071 Sb\n0.884677 0.998258 0.999518 Sb\n0.262441 0.157984 0.865444 S\n0.263616 0.978392 0.158104 S\n0.264317 0.865048 0.977924 S\n0.863376 0.494781 0.784498 S\n0.849921 0.723140 0.497588 S\n0.861811 0.788738 0.712873 S\n0.872261 0.303275 0.495765 S\n0.884380 0.204775 0.298851 S\n0.872183 0.490711 0.198405 S\n0.787838 0.273469 0.776539 N\n0.786917 0.949442 0.273378 N\n0.787731 0.776823 0.949087 N\n0.100756 0.447420 0.606658 N\n0.104674 0.943971 0.448438 N\n0.096547 0.606836 0.945867 N\n0.311249 0.399227 0.840231 N\n0.318944 0.761526 0.399157 N\n0.310627 0.838781 0.761487 N\n0.974595 0.071210 0.724861 N\n0.973801 0.204193 0.071994 N\n0.977394 0.723957 0.204303 N\n0.420985 0.301690 0.603015 N\n0.420287 0.095637 0.302991 N\n0.419736 0.601554 0.095968 N\n0.627769 0.063084 0.588120 N\n0.621088 0.349191 0.063514 N\n0.630633 0.587943 0.349396 N\n0.253872 0.232159 0.781119 O\n0.254305 0.986852 0.233706 O\n0.254635 0.781458 0.986340 O\n0.102692 0.133337 0.920330 O\n0.104780 0.949546 0.132850 O\n0.103084 0.920383 0.949306 O\n0.311565 0.072647 0.864143 O\n0.309506 0.065085 0.074149 O\n0.310930 0.862486 0.064734 O\n0.428358 0.169520 0.911436 O\n0.431976 0.921293 0.167759 O\n0.429498 0.911347 0.920497 O\n0.967495 0.579991 0.761779 O\n0.961199 0.663131 0.578602 O\n0.987168 0.765835 0.657925 O\n0.824951 0.496625 0.701391 O\n0.805803 0.803268 0.510118 O\n0.805402 0.710498 0.791376 O\n0.966135 0.419814 0.842852 O\n0.948140 0.754602 0.418569 O\n0.934454 0.856467 0.722769 O\n0.695480 0.504612 0.825239 O\n0.687592 0.674551 0.506202 O\n0.687769 0.821762 0.654331 O\n0.778875 0.297931 0.568719 O\n0.804771 0.142750 0.281484 O\n0.823594 0.564544 0.118422 O\n0.905356 0.215669 0.504321 O\n0.909516 0.291479 0.210284 O\n0.912154 0.503635 0.271309 O\n0.756851 0.357090 0.411118 O\n0.757648 0.231857 0.350663 O\n0.730534 0.419747 0.224854 O\n0.043606 0.351699 0.475010 O\n0.054620 0.180245 0.345626 O\n0.051373 0.447065 0.186619 O\n0.583863 0.134744 0.735486 F\n0.583229 0.128704 0.135937 F\n0.587276 0.735405 0.128276 F\n0.332140 0.011393 0.743806 F\n0.327708 0.243905 0.016204 F\n0.330695 0.744911 0.244440 F\n0.682227 0.964106 0.797589 F\n0.677865 0.236491 0.966343 F\n0.680902 0.796686 0.236983 F\n0.474395 0.680925 0.897717 F\n0.477538 0.416913 0.684866 F\n0.490393 0.878420 0.437659 F\n0.728499 0.548946 0.965192 F\n0.730457 0.482631 0.549743 F\n0.750980 0.978156 0.475890 F\n0.392022 0.513661 0.919681 F\n0.398861 0.570765 0.519775 F\n0.412492 0.897960 0.573030 F\n0.257210 0.155741 0.587288 F\n0.246173 0.266101 0.167521 F\n0.260610 0.580032 0.263383 F\n0.024095 0.045490 0.559432 F\n0.998522 0.400751 0.036881 F\n0.022475 0.559345 0.396409 F\n0.343843 0.084331 0.472218 F\n0.318551 0.435169 0.096778 F\n0.348610 0.468749 0.446557 F\n0.271758 0.666974 0.754187 F\n0.273336 0.573468 0.671033 F\n0.278456 0.746532 0.579838 F\n0.460805 0.255404 0.432225 F\n0.450557 0.313467 0.261701 F\n0.447435 0.426909 0.318045 F\n0.698161 0.032423 0.899937 F\n0.694006 0.064822 0.034646 F\n0.699155 0.898992 0.065424 F\n",
"nsites": 111,
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"elements": [
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"S",
"N",
"O",
"F"
],
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"volume": 2059.812770551743,
"volume_molar": 11.175209408565928,
"formula_full": "Sb12 S9 N18 O36 F36",
"formula_reduced": "Sb4S3N6(OF)12",
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"energy": -577.70489752,
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},
{
"id": "mp-1331408",
"created_at": "2022-09-04T14:43:43.937008Z",
"structure_string": "Na8 Fe12 O26\n1.0\n-2.635752 5.424470 9.374929\n2.635752 -5.424470 9.374929\n2.635752 5.424470 -9.374929\nNa Fe O\n8 12 26\ndirect\n0.513209 0.665197 0.869925 Na\n0.709763 0.830542 0.878209 Na\n0.952333 0.330542 0.620779 Na\n0.795272 0.165197 0.651988 Na\n0.204728 0.856716 0.369925 Na\n0.047667 0.668446 0.378209 Na\n0.290237 0.168446 0.120779 Na\n0.486791 0.356716 0.151988 Na\n0.589825 0.039656 0.712054 Fe\n0.616636 0.239818 0.377411 Fe\n0.845220 0.443813 0.398913 Fe\n0.044900 0.943813 0.098593 Fe\n0.862407 0.739818 0.123182 Fe\n0.672398 0.622229 0.212054 Fe\n0.327602 0.539656 0.949831 Fe\n0.137593 0.260775 0.877411 Fe\n0.955100 0.053694 0.898913 Fe\n0.154780 0.553694 0.598593 Fe\n0.383364 0.760775 0.623182 Fe\n0.410175 0.122229 0.449831 Fe\n0.499047 0.811438 0.316212 O\n0.495226 0.311438 0.812392 O\n0.507005 0.858819 0.636042 O\n0.687552 0.371459 0.138220 O\n0.497098 0.003212 0.004228 O\n0.743133 0.339509 0.382996 O\n0.875814 0.840903 0.815845 O\n0.733997 0.979576 0.244399 O\n0.735177 0.479576 0.745579 O\n0.025058 0.340903 0.465089 O\n0.956512 0.839509 0.096375 O\n0.777223 0.629037 0.136042 O\n0.766761 0.950667 0.638220 O\n0.998984 0.503212 0.006115 O\n0.001016 0.007131 0.504228 O\n0.233239 0.871459 0.183907 O\n0.222777 0.358819 0.851814 O\n0.043488 0.139863 0.882996 O\n0.974942 0.440031 0.315845 O\n0.264823 0.010402 0.744399 O\n0.266003 0.510402 0.245579 O\n0.124186 0.940031 0.965089 O\n0.256867 0.639863 0.596375 O\n0.502902 0.507131 0.506115 O\n0.312448 0.450667 0.683907 O\n0.492995 0.129037 0.351814 O\n",
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"formula_full": "Na8 Fe12 O26",
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"formula_full": "Eu8 Bi6",
"formula_reduced": "Eu4Bi3",
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},
{
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"structure_string": "Fe30 Ge6 P6\n1.0\n-3.383321 -5.860084 0.030113\n-3.344773 5.837828 -0.015056\n0.028255 0.048939 -12.458600\nFe Ge P\n30 6 6\ndirect\n0.997407 0.000000 0.550127 Fe\n0.011936 0.000000 0.047273 Fe\n0.364062 0.000000 0.285551 Fe\n0.632868 0.639135 0.280339 Fe\n0.993733 0.360865 0.280339 Fe\n0.633220 0.000000 0.791554 Fe\n0.382339 0.378422 0.795873 Fe\n0.003917 0.621578 0.795873 Fe\n0.679760 0.000000 0.174185 Fe\n0.319243 0.330306 0.169416 Fe\n0.988937 0.669694 0.169416 Fe\n0.328737 0.000000 0.679791 Fe\n0.675087 0.672990 0.679714 Fe\n0.002097 0.327010 0.679714 Fe\n0.719168 0.000000 0.382677 Fe\n0.279242 0.282943 0.382353 Fe\n0.996298 0.717057 0.382353 Fe\n0.281837 0.000000 0.891454 Fe\n0.738784 0.737850 0.884562 Fe\n0.000934 0.262150 0.884562 Fe\n0.662880 0.331068 0.392484 Fe\n0.331812 0.668932 0.392484 Fe\n0.323435 0.654799 0.913584 Fe\n0.668637 0.345201 0.913584 Fe\n0.357587 0.000000 0.089270 Fe\n0.635475 0.618478 0.069131 Fe\n0.016997 0.381522 0.069131 Fe\n0.648714 0.000000 0.589610 Fe\n0.346801 0.349750 0.591906 Fe\n0.997051 0.650250 0.591906 Fe\n0.003616 0.000000 0.247773 Ge\n0.006499 0.000000 0.749524 Ge\n0.339128 0.000000 0.485806 Ge\n0.654374 0.653842 0.483523 Ge\n0.000531 0.346158 0.483523 Ge\n0.664228 0.000000 0.985388 Ge\n0.327986 0.333962 0.982511 P\n0.994024 0.666038 0.982511 P\n0.661884 0.336756 0.207937 P\n0.325127 0.663244 0.207937 P\n0.335901 0.668191 0.723676 P\n0.667710 0.331809 0.723676 P\n",
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"elements": [
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"density": 7.780188232030069,
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"formula_full": "Fe30 Ge6 P6",
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"energy_uncorrected": -321.34832665,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:57.966000Z",
"spacegroup": 8
},
{
"id": "mp-1100884",
"created_at": "2022-09-04T14:41:09.208773Z",
"structure_string": "Y6 Mn11 S20\n1.0\n3.328575 0.000000 1.921753\n1.109525 3.138210 1.921753\n1.327453 0.938651 74.570927\nY Mn S\n6 11 20\ndirect\n0.985990 0.985990 0.002102 Y\n0.034446 0.034446 0.094833 Y\n0.966045 0.966045 0.155093 Y\n0.033955 0.033955 0.244907 Y\n0.965554 0.965554 0.305167 Y\n0.014010 0.014010 0.397898 Y\n0.994981 0.994981 0.500753 Mn\n0.986463 0.986463 0.452031 Mn\n0.999622 0.999622 0.550057 Mn\n0.000408 0.000408 0.599939 Mn\n0.000000 0.000000 0.700000 Mn\n0.000431 0.000431 0.649935 Mn\n0.999569 0.999569 0.750065 Mn\n0.999592 0.999592 0.800061 Mn\n0.000378 0.000378 0.849943 Mn\n0.013537 0.013537 0.947969 Mn\n0.005019 0.005019 0.899247 Mn\n0.505109 0.505109 0.024234 S\n0.516651 0.516651 0.072502 S\n0.501127 0.501127 0.124831 S\n0.486241 0.486241 0.177064 S\n0.513759 0.513759 0.222936 S\n0.498873 0.498873 0.275169 S\n0.483349 0.483349 0.327498 S\n0.494891 0.494891 0.375766 S\n0.474226 0.474226 0.428866 S\n0.489124 0.489124 0.476631 S\n0.495463 0.495463 0.525681 S\n0.497747 0.497747 0.575338 S\n0.498890 0.498890 0.625166 S\n0.499684 0.499684 0.675047 S\n0.500316 0.500316 0.724953 S\n0.501110 0.501110 0.774834 S\n0.502253 0.502253 0.824662 S\n0.504537 0.504537 0.874319 S\n0.510876 0.510876 0.923369 S\n0.525774 0.525774 0.971134 S\n",
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"elements": [
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],
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"density": 3.8519052528730997,
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"volume": 766.9420201520204,
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"formula_full": "Y6 Mn11 S20",
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"updated_at": "2021-11-28T01:35:11.458000Z",
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}
]
}