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{
"id": "mp-1043530",
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"structure_string": "Mg4 Fe4 Ge8 O24\n1.0\n9.175838 0.000000 0.000000\n0.000000 5.465324 0.000000\n0.000000 2.474279 9.608841\nMg Fe Ge O\n4 4 8 24\ndirect\n0.487753 0.552469 0.242560 Mg\n0.987753 0.947531 0.757440 Mg\n0.512247 0.447531 0.757440 Mg\n0.012247 0.052469 0.242560 Mg\n0.655084 0.044523 0.246261 Fe\n0.155084 0.455477 0.753739 Fe\n0.344916 0.955477 0.753739 Fe\n0.844916 0.544523 0.246261 Fe\n0.338512 0.177722 0.054979 Ge\n0.838512 0.322278 0.945021 Ge\n0.661488 0.822278 0.945021 Ge\n0.161488 0.677722 0.054979 Ge\n0.343781 0.749794 0.457506 Ge\n0.843781 0.750206 0.542494 Ge\n0.656219 0.250206 0.542494 Ge\n0.156219 0.249794 0.457506 Ge\n0.290544 0.485529 0.387698 O\n0.790544 0.014471 0.612302 O\n0.709456 0.514471 0.612302 O\n0.209456 0.985529 0.387698 O\n0.320910 0.832622 0.109227 O\n0.820910 0.667378 0.890773 O\n0.679090 0.167378 0.890773 O\n0.179090 0.332622 0.109227 O\n0.992766 0.303120 0.366949 O\n0.492766 0.196880 0.633051 O\n0.007234 0.696880 0.633051 O\n0.507234 0.803120 0.366949 O\n0.017531 0.775717 0.140262 O\n0.517531 0.724283 0.859738 O\n0.982469 0.224283 0.859738 O\n0.482469 0.275717 0.140262 O\n0.338917 0.251172 0.871116 O\n0.838917 0.248828 0.128884 O\n0.661083 0.748828 0.128884 O\n0.161083 0.751172 0.871116 O\n0.346731 0.671699 0.639338 O\n0.846731 0.828301 0.360662 O\n0.653269 0.328301 0.360662 O\n0.153269 0.171699 0.639338 O\n",
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"formula_full": "Mg4 Fe4 Ge8 O24",
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},
{
"id": "mp-1025568",
"created_at": "2022-09-04T14:44:21.055889Z",
"structure_string": "Mn1 Ag2 Ge1 Te4\n1.0\n-3.139412 3.139412 6.487101\n3.139412 -3.139412 6.487101\n3.139412 3.139412 -6.487101\nMn Ag Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.374838 0.864501 0.000000 Te\n0.864501 0.374838 0.000000 Te\n0.135499 0.135499 0.510337 Te\n0.625162 0.625162 0.489663 Te\n",
"nsites": 8,
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],
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"density": 5.543122142240874,
"density_atomic": 0.03128114980130922,
"volume": 255.74507493535845,
"volume_molar": 19.251660499218456,
"formula_full": "Mn1 Ag2 Ge1 Te4",
"formula_reduced": "MnAg2GeTe4",
"formula_anonymous": "ABC2D4",
"energy": -34.411474000000005,
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"spacegroup": 121
},
{
"id": "mp-1037248",
"created_at": "2022-09-04T14:44:21.059146Z",
"structure_string": "Mg30 Cd1 Cu1 O32\n1.0\n8.576277 0.000000 0.000000\n0.000000 8.576277 0.000000\n0.000000 0.000000 8.519824\nMg Cd Cu O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252899 0.000000 0.245916 Mg\n0.252899 0.000000 0.754084 Mg\n0.747101 0.000000 0.245916 Mg\n0.747101 0.000000 0.754084 Mg\n0.250279 0.500000 0.249201 Mg\n0.250279 0.500000 0.750799 Mg\n0.749721 0.500000 0.249201 Mg\n0.749721 0.500000 0.750799 Mg\n0.000000 0.252899 0.245916 Mg\n0.000000 0.252899 0.754084 Mg\n0.500000 0.250279 0.249201 Mg\n0.500000 0.250279 0.750799 Mg\n0.000000 0.747101 0.245916 Mg\n0.000000 0.747101 0.754084 Mg\n0.500000 0.749721 0.249201 Mg\n0.500000 0.749721 0.750799 Mg\n0.249340 0.249340 0.000000 Mg\n0.252267 0.252267 0.500000 Mg\n0.750660 0.249340 0.000000 Mg\n0.747733 0.252267 0.500000 Mg\n0.249340 0.750660 0.000000 Mg\n0.252267 0.747733 0.500000 Mg\n0.750660 0.750660 0.000000 Mg\n0.747733 0.747733 0.500000 Mg\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cu\n0.000000 0.259655 0.000000 O\n0.000000 0.261720 0.500000 O\n0.500000 0.251278 0.000000 O\n0.500000 0.251730 0.500000 O\n0.000000 0.740345 0.000000 O\n0.000000 0.738280 0.500000 O\n0.500000 0.748722 0.000000 O\n0.500000 0.748270 0.500000 O\n0.249228 0.249228 0.250325 O\n0.249228 0.249228 0.749675 O\n0.750772 0.249228 0.250325 O\n0.750772 0.249228 0.749675 O\n0.249228 0.750772 0.250325 O\n0.249228 0.750772 0.749675 O\n0.750772 0.750772 0.250325 O\n0.750772 0.750772 0.749675 O\n0.000000 0.000000 0.231319 O\n0.000000 0.000000 0.768681 O\n0.500000 0.000000 0.249621 O\n0.500000 0.000000 0.750379 O\n0.000000 0.500000 0.249621 O\n0.000000 0.500000 0.750379 O\n0.500000 0.500000 0.249906 O\n0.500000 0.500000 0.750094 O\n0.259655 0.000000 0.000000 O\n0.261720 0.000000 0.500000 O\n0.740345 0.000000 0.000000 O\n0.738280 0.000000 0.500000 O\n0.251278 0.500000 0.000000 O\n0.251730 0.500000 0.500000 O\n0.748722 0.500000 0.000000 O\n0.748270 0.500000 0.500000 O\n",
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"O"
],
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"density_atomic": 0.10212962834007537,
"volume": 626.6545863350271,
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"formula_full": "Mg30 Cd1 Cu1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -397.81479252,
"energy_per_atom": -6.215856133125,
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"updated_at": "2021-11-28T01:36:25.673000Z",
"spacegroup": 123
},
{
"id": "mp-1110600",
"created_at": "2022-09-04T14:44:16.155104Z",
"structure_string": "Rb2 Sc1 Ag1 F6\n1.0\n0.000000 4.493017 4.493017\n4.493017 0.000000 4.493017\n4.493017 4.493017 0.000000\nRb Sc Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ag\n0.773497 0.226503 0.226503 F\n0.226503 0.226503 0.773497 F\n0.226503 0.773497 0.773497 F\n0.226503 0.773497 0.226503 F\n0.773497 0.226503 0.773497 F\n0.773497 0.773497 0.226503 F\n",
"nsites": 10,
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],
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"formula_full": "Rb2 Sc1 Ag1 F6",
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},
{
"id": "mp-1217153",
"created_at": "2022-09-04T14:44:17.240429Z",
"structure_string": "Ti3 Cu2 Ni1 S8\n1.0\n6.187196 -3.496111 0.000000\n6.187196 3.496111 0.000000\n4.211698 0.000000 5.724141\nTi Cu Ni S\n3 2 1 8\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.124264 0.124264 0.124264 Cu\n0.875736 0.875736 0.875736 Cu\n0.500000 0.500000 0.500000 Ni\n0.746224 0.746224 0.746224 S\n0.271290 0.740018 0.740018 S\n0.740018 0.740018 0.271290 S\n0.740018 0.271290 0.740018 S\n0.253776 0.253776 0.253776 S\n0.728710 0.259982 0.259982 S\n0.259982 0.259982 0.728710 S\n0.259982 0.728710 0.259982 S\n",
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"elements": [
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],
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"density_atomic": 0.05653385884687232,
"volume": 247.63920746893322,
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"formula_full": "Ti3 Cu2 Ni1 S8",
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"energy": -87.69712426,
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{
"id": "mp-769491",
"created_at": "2022-09-04T14:44:20.841948Z",
"structure_string": "Li8 Ti4 V14 O36\n1.0\n2.968091 0.000000 0.000000\n0.000000 9.110478 0.000000\n0.000000 0.000000 25.125518\nLi Ti V O\n8 4 14 36\ndirect\n0.500000 0.942544 0.989010 Li\n0.500000 0.934226 0.195228 Li\n0.500000 0.065774 0.695228 Li\n0.500000 0.057456 0.489010 Li\n0.500000 0.444060 0.510593 Li\n0.500000 0.439821 0.307910 Li\n0.500000 0.560179 0.807910 Li\n0.500000 0.555940 0.010593 Li\n0.500000 0.739483 0.101893 Ti\n0.500000 0.260517 0.601893 Ti\n0.500000 0.245676 0.398739 Ti\n0.500000 0.754324 0.898739 Ti\n0.500000 0.750508 0.500276 V\n0.500000 0.762507 0.308540 V\n0.000000 0.905399 0.585525 V\n0.000000 0.900579 0.804808 V\n0.000000 0.099421 0.304808 V\n0.000000 0.094601 0.085525 V\n0.500000 0.237493 0.808540 V\n0.500000 0.249492 0.000276 V\n0.500000 0.263720 0.189940 V\n0.000000 0.402595 0.914347 V\n0.000000 0.400580 0.695126 V\n0.000000 0.599420 0.195126 V\n0.000000 0.597405 0.414347 V\n0.500000 0.736280 0.689940 V\n0.500000 0.747178 0.424409 O\n0.500000 0.755758 0.575539 O\n0.000000 0.814778 0.941927 O\n0.000000 0.791412 0.159145 O\n0.000000 0.865947 0.663237 O\n0.500000 0.851517 0.756064 O\n0.000000 0.899598 0.503783 O\n0.000000 0.893675 0.285054 O\n0.500000 0.940701 0.854287 O\n0.500000 0.945506 0.083877 O\n0.500000 0.054494 0.583877 O\n0.500000 0.059299 0.354287 O\n0.000000 0.106325 0.785054 O\n0.000000 0.100402 0.003783 O\n0.500000 0.148483 0.256064 O\n0.000000 0.134053 0.163237 O\n0.000000 0.208588 0.659145 O\n0.000000 0.185222 0.441927 O\n0.500000 0.244242 0.075539 O\n0.500000 0.252822 0.924409 O\n0.000000 0.315352 0.558197 O\n0.000000 0.294394 0.342356 O\n0.000000 0.368606 0.836155 O\n0.500000 0.349779 0.741512 O\n0.000000 0.398644 0.996320 O\n0.000000 0.396413 0.214300 O\n0.500000 0.441701 0.643945 O\n0.500000 0.447372 0.417037 O\n0.500000 0.552628 0.917037 O\n0.500000 0.558299 0.143945 O\n0.000000 0.603587 0.714300 O\n0.000000 0.601356 0.496320 O\n0.500000 0.650221 0.241512 O\n0.000000 0.631394 0.336155 O\n0.000000 0.705606 0.842356 O\n0.000000 0.684648 0.058197 O\n",
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"elements": [
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"volume": 679.4122920041157,
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"formula_full": "Li8 Ti4 V14 O36",
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"spacegroup": 26
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{
"id": "mp-1979362",
"created_at": "2022-09-04T14:44:21.166764Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.911541 -0.043756 -0.272216\n0.187748 14.865592 -3.242043\n0.385562 0.160237 9.775652\nLi Mn Co O\n14 4 6 24\ndirect\n0.002869 0.081444 0.745511 Li\n0.002222 0.583783 0.250636 Li\n0.501231 0.332472 0.499824 Li\n0.499988 0.833610 0.999934 Li\n0.496373 0.082717 0.248196 Li\n0.500230 0.584162 0.750332 Li\n0.996162 0.428651 0.762522 Li\n0.998910 0.924618 0.258192 Li\n0.002696 0.240961 0.240896 Li\n0.999851 0.741236 0.740525 Li\n0.475438 0.166501 0.008430 Li\n0.480931 0.666441 0.508425 Li\n0.521552 0.501269 0.993030 Li\n0.514530 0.999586 0.490653 Li\n0.983950 0.502900 0.507028 Mn\n0.007558 0.160381 0.491828 Mn\n0.981784 0.002922 0.004719 Mn\n0.018141 0.664603 0.994559 Mn\n0.999913 0.832713 0.499868 Co\n0.516853 0.254205 0.750394 Co\n0.484031 0.414492 0.252615 Co\n0.009455 0.335561 0.001949 Co\n0.520484 0.752883 0.249313 Co\n0.479928 0.913339 0.750371 Co\n0.504155 0.463015 0.610170 O\n0.502584 0.963005 0.107684 O\n0.486788 0.202240 0.390389 O\n0.496936 0.704363 0.891418 O\n0.005601 0.218675 0.870884 O\n0.979435 0.717389 0.371038 O\n0.023870 0.450219 0.131929 O\n0.019734 0.947816 0.628451 O\n0.999683 0.048273 0.384841 O\n0.006730 0.551401 0.889523 O\n0.992074 0.116542 0.109986 O\n0.994889 0.616528 0.611766 O\n0.473060 0.299031 0.123986 O\n0.466254 0.797418 0.623365 O\n0.544691 0.373009 0.881722 O\n0.533492 0.868094 0.376562 O\n0.525827 0.129700 0.613581 O\n0.535569 0.635426 0.118673 O\n0.464466 0.031732 0.880605 O\n0.466767 0.532024 0.383138 O\n0.954535 0.382583 0.374912 O\n0.951293 0.882524 0.873311 O\n0.026889 0.282877 0.625621 O\n0.049597 0.784669 0.126697 O\n",
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{
"id": "mp-1228948",
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"structure_string": "Al1 Ga1 P2 O8\n1.0\n3.553967 3.588599 0.000000\n-3.553967 3.588599 0.000000\n0.000000 0.035672 7.075574\nAl Ga P O\n1 1 2 8\ndirect\n0.808120 0.191880 0.500000 Al\n0.197433 0.802567 0.000000 Ga\n0.693538 0.692975 0.254246 P\n0.307025 0.306462 0.745754 P\n0.849541 0.766227 0.073504 O\n0.771762 0.864059 0.424303 O\n0.135941 0.228238 0.575697 O\n0.233773 0.150459 0.926496 O\n0.743472 0.401451 0.307063 O\n0.395620 0.734775 0.211921 O\n0.265225 0.604380 0.788079 O\n0.598549 0.256528 0.692937 O\n",
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{
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"updated_at": "2021-11-28T01:36:45.045000Z",
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},
{
"id": "mp-1043170",
"created_at": "2022-09-04T14:44:20.828592Z",
"structure_string": "Ca4 Co4 Ge8 O24\n1.0\n9.113337 0.000000 0.000000\n0.000000 5.342035 0.000000\n0.000000 2.670292 10.014210\nCa Co Ge O\n4 4 8 24\ndirect\n0.547839 0.193144 0.275801 Ca\n0.047839 0.306856 0.724199 Ca\n0.452161 0.806856 0.724199 Ca\n0.952161 0.693144 0.275801 Ca\n0.336318 0.728002 0.233784 Co\n0.836318 0.771998 0.766216 Co\n0.663682 0.271998 0.766216 Co\n0.163682 0.228002 0.233784 Co\n0.652290 0.781169 0.044568 Ge\n0.152290 0.718831 0.955432 Ge\n0.347710 0.218831 0.955432 Ge\n0.847710 0.281169 0.044568 Ge\n0.649265 0.608310 0.487225 Ge\n0.149265 0.891690 0.512775 Ge\n0.350735 0.391690 0.512775 Ge\n0.850735 0.108310 0.487225 Ge\n0.754258 0.914429 0.394837 O\n0.254258 0.585571 0.605163 O\n0.245742 0.085571 0.605163 O\n0.745742 0.414429 0.394837 O\n0.691244 0.068187 0.102721 O\n0.191244 0.431813 0.897279 O\n0.308756 0.931813 0.897279 O\n0.808756 0.568187 0.102721 O\n0.025401 0.229888 0.416763 O\n0.525401 0.270112 0.583237 O\n0.974599 0.770112 0.583237 O\n0.474599 0.729888 0.416763 O\n0.991635 0.120668 0.139190 O\n0.491635 0.379332 0.860810 O\n0.008365 0.879332 0.860810 O\n0.508365 0.620668 0.139190 O\n0.653207 0.871129 0.869054 O\n0.153207 0.628871 0.130946 O\n0.346793 0.128871 0.130946 O\n0.846793 0.371129 0.869054 O\n0.673080 0.657046 0.649222 O\n0.173080 0.842954 0.350778 O\n0.326920 0.342954 0.350778 O\n0.826920 0.157046 0.649222 O\n",
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{
"id": "mp-583967",
"created_at": "2022-09-04T14:44:15.351929Z",
"structure_string": "Li8 Co4 P8 O32\n1.0\n8.292558 0.000000 0.000000\n-1.994999 8.167495 0.000000\n-0.044377 -0.039601 10.587885\nLi Co P O\n8 4 8 32\ndirect\n0.439182 0.223107 0.565935 Li\n0.445388 0.717459 0.939242 Li\n0.385270 0.900750 0.669720 Li\n0.636367 0.171431 0.852140 Li\n0.620350 0.587229 0.171312 Li\n0.607070 0.104553 0.323030 Li\n0.551867 0.781364 0.431686 Li\n0.380008 0.403916 0.830451 Li\n0.906008 0.920376 0.832289 Co\n0.088194 0.576447 0.339204 Co\n0.904162 0.426579 0.665632 Co\n0.109937 0.077743 0.159451 Co\n0.715015 0.470412 0.418270 P\n0.749626 0.059048 0.597884 P\n0.280744 0.530719 0.584063 P\n0.250529 0.944659 0.404829 P\n0.751931 0.551226 0.904213 P\n0.243657 0.450290 0.098033 P\n0.290245 0.028723 0.909393 P\n0.727367 0.963752 0.080764 P\n0.180959 0.068614 0.319719 O\n0.119673 0.540329 0.663847 O\n0.896132 0.708340 0.876341 O\n0.718972 0.997451 0.464113 O\n0.402965 0.435587 0.162552 O\n0.265100 0.511784 0.963051 O\n0.594713 0.303101 0.423239 O\n0.106955 0.781502 0.400069 O\n0.894622 0.222021 0.605464 O\n0.587648 0.576736 0.855038 O\n0.353556 0.886412 0.856496 O\n0.407232 0.914951 0.345319 O\n0.214695 0.481021 0.445875 O\n0.119899 0.036148 0.843382 O\n0.873886 0.454084 0.341611 O\n0.609048 0.795233 0.082193 O\n0.397573 0.700012 0.582641 O\n0.272780 0.012571 0.538426 O\n0.819310 0.929558 0.675914 O\n0.350902 0.396301 0.642002 O\n0.410858 0.193813 0.888868 O\n0.648661 0.608125 0.362225 O\n0.167518 0.572142 0.179890 O\n0.109472 0.281510 0.103010 O\n0.669001 0.099419 0.145909 O\n0.247514 0.998368 0.053389 O\n0.800773 0.409363 0.821692 O\n0.780992 0.519808 0.558307 O\n0.599357 0.091781 0.668635 O\n0.767347 0.013599 0.935532 O\n0.899337 0.950220 0.140371 O\n0.757894 0.507727 0.042125 O\n",
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{
"id": "mp-1174038",
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n-4.965520 0.000000 0.000000\n0.809376 5.018840 0.000000\n-0.006112 -1.722887 -5.581053\nLi Mn Co O\n5 1 2 8\ndirect\n0.255513 0.504998 0.373397 Li\n0.742512 0.492519 0.619175 Li\n0.257219 0.505705 0.879056 Li\n0.744852 0.497050 0.129159 Li\n0.499808 0.999933 0.251356 Li\n0.000358 0.000896 0.000846 Mn\n0.000522 0.999955 0.489260 Co\n0.500047 0.999287 0.753803 Co\n0.367669 0.215924 0.578556 O\n0.857105 0.222460 0.816158 O\n0.363224 0.219916 0.036826 O\n0.895167 0.236754 0.295966 O\n0.105258 0.766001 0.175724 O\n0.630599 0.779106 0.468098 O\n0.141145 0.775653 0.705610 O\n0.639002 0.783842 0.927010 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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}
]
}