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{
"id": "mp-1216357",
"created_at": "2022-09-04T14:47:43.923951Z",
"structure_string": "V1 Fe2 Cu3 O6\n1.0\n1.531314 -2.652313 0.000000\n1.531314 2.652313 0.000000\n0.000000 0.000000 17.323894\nV Fe Cu O\n1 2 3 6\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.333377 Fe\n0.333333 0.666667 0.666623 Fe\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.833227 Cu\n0.333333 0.666667 0.166773 Cu\n0.666667 0.333333 0.726541 O\n0.333333 0.666667 0.060351 O\n0.000000 0.000000 0.393401 O\n0.000000 0.000000 0.606599 O\n0.666667 0.333333 0.939649 O\n0.333333 0.666667 0.273459 O\n",
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{
"id": "mp-768704",
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"structure_string": "Li8 Cr6 Fe2 O16\n1.0\n5.122217 0.000000 0.000000\n2.527598 7.347871 0.000000\n0.842310 0.874839 7.695467\nLi Cr Fe O\n8 6 2 16\ndirect\n0.500360 0.875115 0.874427 Li\n0.498926 0.624337 0.628524 Li\n0.500971 0.749243 0.250776 Li\n0.499029 0.250757 0.749224 Li\n0.501074 0.375663 0.371476 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.499640 0.124885 0.125573 Li\n0.000347 0.685534 0.438488 Cr\n0.999903 0.809631 0.062372 Cr\n0.999653 0.314466 0.561512 Cr\n0.000187 0.935651 0.688023 Cr\n0.999813 0.064349 0.311977 Cr\n0.000097 0.190369 0.937628 Cr\n0.000068 0.561654 0.814353 Fe\n0.999932 0.438346 0.185647 Fe\n0.223478 0.720109 0.844971 O\n0.775967 0.771662 0.658693 O\n0.226580 0.848373 0.469444 O\n0.776718 0.404485 0.780573 O\n0.224504 0.474694 0.599355 O\n0.223282 0.595515 0.219427 O\n0.775496 0.525306 0.400645 O\n0.226436 0.098816 0.719149 O\n0.224033 0.228338 0.341307 O\n0.777443 0.646415 0.029294 O\n0.773420 0.151627 0.530556 O\n0.222557 0.353585 0.970706 O\n0.776522 0.279891 0.155029 O\n0.226307 0.973369 0.094245 O\n0.773564 0.901184 0.280851 O\n0.773693 0.026631 0.905755 O\n",
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"volume": 289.63729078731706,
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"formula_full": "Li8 Cr6 Fe2 O16",
"formula_reduced": "Li4Cr3FeO8",
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"energy": -242.05519401,
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"spacegroup": 2
},
{
"id": "mp-1207148",
"created_at": "2022-09-04T14:47:43.970522Z",
"structure_string": "Ho2 Fe4 Si2 C2\n1.0\n1.870911 -5.207310 0.000000\n1.870911 5.207310 0.000000\n0.000000 0.000000 6.742867\nHo Fe Si C\n2 4 2 2\ndirect\n0.548362 0.451638 0.250000 Ho\n0.451638 0.548362 0.750000 Ho\n0.834177 0.165823 0.062333 Fe\n0.165823 0.834177 0.937667 Fe\n0.165823 0.834177 0.562333 Fe\n0.834177 0.165823 0.437667 Fe\n0.268349 0.731651 0.250000 Si\n0.731651 0.268349 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Si",
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],
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"density": 8.005872321710353,
"density_atomic": 0.0761130016908953,
"volume": 131.38359778019645,
"volume_molar": 7.912105193875664,
"formula_full": "Ho2 Fe4 Si2 C2",
"formula_reduced": "HoFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -77.52293905,
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"spacegroup": 63
},
{
"id": "mp-26967",
"created_at": "2022-09-04T14:47:44.285743Z",
"structure_string": "Li4 Cr16 P12 O48\n1.0\n6.296163 0.000000 0.000000\n0.000000 10.359418 0.000000\n0.000000 0.000000 14.638328\nLi Cr P O\n4 16 12 48\ndirect\n0.566062 0.728578 0.250000 Li\n0.433938 0.271422 0.750000 Li\n0.066062 0.771422 0.250000 Li\n0.933938 0.228578 0.750000 Li\n0.428510 0.153390 0.368504 Cr\n0.428510 0.153390 0.131496 Cr\n0.349120 0.562037 0.415485 Cr\n0.349120 0.562037 0.084515 Cr\n0.150880 0.062037 0.915485 Cr\n0.150880 0.062037 0.584515 Cr\n0.071490 0.653390 0.868504 Cr\n0.071490 0.653390 0.631496 Cr\n0.928510 0.346610 0.368504 Cr\n0.928510 0.346610 0.131496 Cr\n0.849120 0.937963 0.415485 Cr\n0.849120 0.937963 0.084515 Cr\n0.650880 0.437963 0.915485 Cr\n0.650880 0.437963 0.584515 Cr\n0.571490 0.846610 0.868504 Cr\n0.571490 0.846610 0.631496 Cr\n0.493320 0.591874 0.750000 P\n0.641870 0.135848 0.572668 P\n0.641870 0.135848 0.927332 P\n0.858130 0.635848 0.072668 P\n0.858130 0.635848 0.427332 P\n0.006680 0.091874 0.250000 P\n0.993320 0.908126 0.750000 P\n0.141870 0.364152 0.572668 P\n0.141870 0.364152 0.927332 P\n0.358130 0.864152 0.072668 P\n0.358130 0.864152 0.427332 P\n0.506680 0.408126 0.250000 P\n0.588160 0.653182 0.662114 O\n0.304753 0.762781 0.353838 O\n0.304753 0.762781 0.146162 O\n0.243680 0.613061 0.750000 O\n0.256320 0.113061 0.250000 O\n0.195247 0.262781 0.853838 O\n0.195247 0.262781 0.646162 O\n0.164853 0.952588 0.452619 O\n0.470874 0.037178 0.890049 O\n0.470874 0.037178 0.609951 O\n0.453150 0.552284 0.250000 O\n0.442910 0.792850 0.988286 O\n0.335147 0.452588 0.952619 O\n0.442910 0.792850 0.511714 O\n0.411840 0.346818 0.162114 O\n0.411840 0.346818 0.337886 O\n0.529126 0.962822 0.109951 O\n0.529126 0.962822 0.390049 O\n0.546850 0.447716 0.750000 O\n0.557090 0.207150 0.011714 O\n0.557090 0.207150 0.488286 O\n0.335147 0.452588 0.547381 O\n0.588160 0.653182 0.837886 O\n0.664853 0.547412 0.047381 O\n0.664853 0.547412 0.452619 O\n0.695247 0.237219 0.646162 O\n0.695247 0.237219 0.853838 O\n0.756320 0.386939 0.250000 O\n0.743680 0.886939 0.750000 O\n0.804753 0.737219 0.146162 O\n0.804753 0.737219 0.353838 O\n0.835147 0.047412 0.547381 O\n0.835147 0.047412 0.952619 O\n0.911840 0.153182 0.162114 O\n0.911840 0.153182 0.337886 O\n0.942910 0.707150 0.511714 O\n0.942910 0.707150 0.988286 O\n0.953150 0.947716 0.250000 O\n0.970874 0.462822 0.609951 O\n0.970874 0.462822 0.890049 O\n0.029126 0.537178 0.109951 O\n0.029126 0.537178 0.390049 O\n0.164853 0.952588 0.047381 O\n0.057090 0.292850 0.011714 O\n0.057090 0.292850 0.488286 O\n0.088160 0.846818 0.662114 O\n0.088160 0.846818 0.837886 O\n0.046850 0.052284 0.750000 O\n",
"nsites": 80,
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],
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"volume": 954.7788588393103,
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"formula_full": "Li4 Cr16 P12 O48",
"formula_reduced": "LiCr4(PO4)3",
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{
"id": "mp-1247054",
"created_at": "2022-09-04T14:48:21.752432Z",
"structure_string": "La3 Mg2 Mn1 S8\n1.0\n7.007156 -0.029957 4.061431\n2.308298 6.371493 4.061745\n-0.000892 -0.000206 8.124380\nLa Mg Mn S\n3 2 1 8\ndirect\n0.500045 0.500037 0.499945 La\n0.499985 0.500027 0.999940 La\n0.000020 0.499994 0.500045 La\n0.873573 0.877177 0.874534 Mg\n0.126408 0.122832 0.125481 Mg\n0.499965 0.000001 0.500016 Mn\n0.730675 0.775977 0.730005 S\n0.269297 0.224004 0.736596 S\n0.252944 0.744125 0.251514 S\n0.733571 0.220949 0.272688 S\n0.747054 0.255808 0.748484 S\n0.266417 0.779082 0.727302 S\n0.269326 0.223971 0.270049 S\n0.730724 0.776009 0.263401 S\n",
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"formula_full": "La3 Mg2 Mn1 S8",
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{
"id": "mp-1445806",
"created_at": "2022-09-04T14:48:21.769837Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n0.000000 4.505169 4.505169\n4.505169 0.000000 4.505169\n4.505169 4.505169 0.000000\nZn Ag O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 Ag\n0.625000 0.125000 0.125000 Ag\n0.125000 0.125000 0.125000 Ag\n0.125000 0.625000 0.125000 Ag\n0.885746 0.371418 0.371418 O\n0.371418 0.371418 0.885746 O\n0.371418 0.371418 0.371418 O\n0.364254 0.878582 0.878582 O\n0.878582 0.364254 0.878582 O\n0.878582 0.878582 0.364254 O\n0.371418 0.885746 0.371418 O\n0.878582 0.878582 0.878582 O\n",
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{
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"structure_string": "V12 Ag2 O30\n1.0\n7.318076 0.000000 0.000000\n-1.829672 7.785774 0.000000\n0.000104 -3.457997 9.623314\nV Ag O\n12 2 30\ndirect\n0.581351 0.325120 0.899173 V\n0.081261 0.325216 0.899330 V\n0.105999 0.424328 0.589730 V\n0.606114 0.424163 0.589889 V\n0.308070 0.232350 0.117876 V\n0.808414 0.233765 0.119410 V\n0.191586 0.766235 0.880590 V\n0.691930 0.767650 0.882124 V\n0.393886 0.575837 0.410111 V\n0.894001 0.575672 0.410270 V\n0.918739 0.674784 0.100670 V\n0.418649 0.674880 0.100827 V\n0.751796 0.007123 0.597291 Ag\n0.248204 0.992877 0.402709 Ag\n0.535366 0.124040 0.778728 O\n0.026687 0.124160 0.778763 O\n0.342742 0.370666 0.946130 O\n0.842802 0.371534 0.945555 O\n0.050095 0.200802 0.527002 O\n0.550266 0.200623 0.526894 O\n0.749813 0.999312 0.999460 O\n0.250187 0.000688 0.000540 O\n0.303874 0.215556 0.274129 O\n0.803997 0.216202 0.273360 O\n0.618434 0.473359 0.777325 O\n0.118321 0.473712 0.777538 O\n0.371012 0.483956 0.573040 O\n0.871208 0.484915 0.573500 O\n0.566711 0.267014 0.076890 O\n0.066760 0.266938 0.076872 O\n0.933240 0.733062 0.923128 O\n0.433289 0.732986 0.923110 O\n0.628988 0.516044 0.426960 O\n0.128792 0.515085 0.426500 O\n0.381566 0.526641 0.222675 O\n0.881679 0.526288 0.222462 O\n0.696126 0.784444 0.725871 O\n0.196003 0.783798 0.726640 O\n0.449734 0.799377 0.473106 O\n0.949905 0.799198 0.472998 O\n0.657258 0.629334 0.053870 O\n0.157198 0.628466 0.054445 O\n0.464634 0.875960 0.221272 O\n0.973313 0.875840 0.221237 O\n",
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{
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"created_at": "2022-09-04T14:48:18.485006Z",
"structure_string": "Nd4 Cr4 S12\n1.0\n3.790126 0.000000 0.000000\n0.000000 7.803701 0.000000\n0.000000 0.000000 13.040862\nNd Cr S\n4 4 12\ndirect\n0.250000 0.088999 0.827858 Nd\n0.750000 0.911001 0.172142 Nd\n0.250000 0.588999 0.672142 Nd\n0.750000 0.411001 0.327858 Nd\n0.250000 0.337235 0.051305 Cr\n0.750000 0.662765 0.948695 Cr\n0.250000 0.837235 0.448695 Cr\n0.750000 0.162765 0.551305 Cr\n0.250000 0.489761 0.893890 S\n0.750000 0.510239 0.106110 S\n0.250000 0.989761 0.606110 S\n0.750000 0.010239 0.393890 S\n0.250000 0.340705 0.494130 S\n0.750000 0.659295 0.505870 S\n0.250000 0.840705 0.005870 S\n0.750000 0.159295 0.994130 S\n0.750000 0.306360 0.712625 S\n0.250000 0.693640 0.287375 S\n0.750000 0.806360 0.787375 S\n0.250000 0.193640 0.212625 S\n",
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"density": 5.035876242801693,
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"volume": 385.7097065171596,
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"formula_full": "Nd4 Cr4 S12",
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{
"id": "mp-1179168",
"created_at": "2022-09-04T14:48:21.723232Z",
"structure_string": "Sr1 Cr1 Cu3 Se4\n1.0\n6.042596 0.000877 0.004854\n0.000890 6.030872 0.001485\n0.004963 0.001513 6.015735\nSr Cr Cu Se\n1 1 3 4\ndirect\n0.499041 0.499362 0.500170 Sr\n0.999829 0.001064 0.000453 Cr\n0.999923 0.499650 0.999925 Cu\n0.000340 0.999710 0.499705 Cu\n0.500329 0.999915 0.999835 Cu\n0.226332 0.225900 0.225451 Se\n0.774108 0.773750 0.225795 Se\n0.225746 0.774653 0.775013 Se\n0.774354 0.225995 0.773654 Se\n",
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"formula_full": "Sr1 Cr1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
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