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{
"id": "mp-561902",
"created_at": "2022-09-04T14:48:30.300029Z",
"structure_string": "Cs2 Ag6 S4\n1.0\n2.188770 8.161021 0.000000\n-2.188770 8.161021 0.000000\n0.000000 3.584902 8.438454\nCs Ag S\n2 6 4\ndirect\n0.135453 0.135453 0.956831 Cs\n0.864547 0.864547 0.043169 Cs\n0.058324 0.058324 0.598570 Ag\n0.941676 0.941676 0.401430 Ag\n0.404160 0.404160 0.646474 Ag\n0.595840 0.595840 0.353526 Ag\n0.688198 0.688198 0.582120 Ag\n0.311802 0.311802 0.417880 Ag\n0.808367 0.808367 0.685266 S\n0.191633 0.191633 0.314734 S\n0.521669 0.521669 0.764722 S\n0.478331 0.478331 0.235278 S\n",
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"volume": 301.4654219759771,
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"formula_full": "Cs2 Ag6 S4",
"formula_reduced": "CsAg3S2",
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"updated_at": "2021-11-28T01:39:47.036000Z",
"spacegroup": 12
},
{
"id": "mp-1029602",
"created_at": "2022-09-04T14:48:30.300399Z",
"structure_string": "Sc4 C6 N12\n1.0\n9.855309 -3.012614 0.000000\n9.855309 3.012614 0.000000\n8.934399 0.000000 5.136093\nSc C N\n4 6 12\ndirect\n0.835242 0.835242 0.835242 Sc\n0.335242 0.335242 0.335242 Sc\n0.164758 0.164758 0.164758 Sc\n0.664758 0.664758 0.664758 Sc\n0.250000 0.551013 0.948987 C\n0.551013 0.948987 0.250000 C\n0.948987 0.250000 0.551013 C\n0.051013 0.750000 0.448987 C\n0.750000 0.448987 0.051013 C\n0.448987 0.051013 0.750000 C\n0.139153 0.541882 0.948015 N\n0.541882 0.948015 0.139153 N\n0.948015 0.139153 0.541882 N\n0.041882 0.639153 0.448015 N\n0.639153 0.448015 0.041882 N\n0.448015 0.041882 0.639153 N\n0.860847 0.458118 0.051985 N\n0.458118 0.051985 0.860847 N\n0.051985 0.860847 0.458118 N\n0.958118 0.360847 0.551985 N\n0.360847 0.551985 0.958118 N\n0.551985 0.958118 0.360847 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sc",
"C",
"N"
],
"chemical_system": "C-N-Sc",
"density": 2.286593390412817,
"density_atomic": 0.07213500573491609,
"volume": 304.9836868502689,
"volume_molar": 8.348430416891274,
"formula_full": "Sc4 C6 N12",
"formula_reduced": "Sc2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -201.30839430999995,
"energy_per_atom": -9.150381559545453,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.459000Z",
"spacegroup": 167
},
{
"id": "mp-705357",
"created_at": "2022-09-04T14:48:30.305596Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.105944 0.000000 0.000000\n0.000000 7.186042 0.000000\n0.000000 3.606162 8.888862\nLi Mn P O\n4 4 8 28\ndirect\n0.526029 0.681209 0.290739 Li\n0.473971 0.318791 0.709261 Li\n0.973971 0.681209 0.790739 Li\n0.026029 0.318791 0.209261 Li\n0.494496 0.254251 0.249020 Mn\n0.005504 0.254251 0.749020 Mn\n0.994496 0.745749 0.250980 Mn\n0.505504 0.745749 0.750980 Mn\n0.791620 0.336247 0.454191 P\n0.735806 0.916938 0.460860 P\n0.208380 0.663753 0.545809 P\n0.291620 0.663753 0.045809 P\n0.764194 0.916938 0.960860 P\n0.264194 0.083062 0.539140 P\n0.235806 0.083062 0.039140 P\n0.708380 0.336247 0.954191 P\n0.885569 0.397048 0.903572 O\n0.925716 0.457620 0.345015 O\n0.422756 0.028535 0.636031 O\n0.690499 0.312048 0.120246 O\n0.309501 0.687952 0.879754 O\n0.574284 0.457620 0.845015 O\n0.169610 0.878223 0.558180 O\n0.358209 0.201013 0.088945 O\n0.141791 0.201013 0.588945 O\n0.190499 0.687952 0.379754 O\n0.703817 0.805271 0.630824 O\n0.114431 0.602952 0.096428 O\n0.074284 0.542380 0.654985 O\n0.669610 0.121777 0.941820 O\n0.614431 0.397048 0.403572 O\n0.077244 0.028535 0.136031 O\n0.330390 0.878223 0.058180 O\n0.922756 0.971465 0.863969 O\n0.809501 0.312048 0.620246 O\n0.641791 0.798987 0.911055 O\n0.830390 0.121777 0.441820 O\n0.858209 0.798987 0.411055 O\n0.577244 0.971465 0.363969 O\n0.385569 0.602952 0.596428 O\n0.796183 0.805271 0.130824 O\n0.296183 0.194729 0.369176 O\n0.425716 0.542380 0.154985 O\n0.203817 0.194729 0.869176 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0252033493791566,
"density_atomic": 0.08497930255407032,
"volume": 517.7731362528403,
"volume_molar": 7.086597064230145,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.98016329,
"energy_per_atom": -7.6813673475,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -312.07216329,
"band_gap": 0.9756,
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"is_magnetic": true,
"total_magnetization": 16.0009321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.922000Z",
"spacegroup": 14
},
{
"id": "mp-1174059",
"created_at": "2022-09-04T14:48:30.306048Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.858623 0.000000 0.426900\n-0.056932 5.080048 0.381229\n0.004686 -0.086785 9.753096\nLi Mn Co O\n5 1 2 8\ndirect\n0.623175 0.874042 0.753651 Li\n0.376825 0.125958 0.246349 Li\n0.120499 0.382909 0.759001 Li\n0.879501 0.617091 0.240999 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750180 0.250469 0.499641 Co\n0.249820 0.749531 0.500359 Co\n0.444696 0.833330 0.110608 O\n0.193439 0.068297 0.613122 O\n0.941678 0.287255 0.116644 O\n0.692381 0.564318 0.615239 O\n0.806561 0.931703 0.386878 O\n0.555304 0.166670 0.889392 O\n0.307619 0.435682 0.384761 O\n0.058322 0.712745 0.883356 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9311099732374837,
"density_atomic": 0.11289833947030668,
"volume": 141.72041922909017,
"volume_molar": 5.334126957273699,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.99161222,
"energy_per_atom": -6.37447576375,
"energy_above_hull": null,
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"energy_uncorrected": -91.55161222,
"band_gap": 0.1180000000000001,
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"total_magnetization": 2.0001838,
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"updated_at": "2021-11-28T01:40:01.291000Z",
"spacegroup": 12
},
{
"id": "mp-1105162",
"created_at": "2022-09-04T14:48:30.308063Z",
"structure_string": "Ba1 Fe2 P2 O8\n1.0\n-2.414380 -4.293324 -0.031340\n2.411909 -4.291794 0.042865\n0.119883 -2.873072 8.079291\nBa Fe P O\n1 2 2 8\ndirect\n0.000067 0.999913 0.000082 Ba\n0.180490 0.182401 0.493368 Fe\n0.819303 0.817594 0.506620 Fe\n0.578677 0.572389 0.276681 P\n0.421300 0.427630 0.723391 P\n0.645233 0.631567 0.087171 O\n0.355123 0.368671 0.912774 O\n0.564256 0.850878 0.336235 O\n0.852024 0.239203 0.350968 O\n0.249596 0.567560 0.335711 O\n0.435752 0.148820 0.664016 O\n0.147853 0.760690 0.649037 O\n0.750326 0.432685 0.663946 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Fe",
"P",
"O"
],
"chemical_system": "Ba-Fe-O-P",
"density": 4.357909066315654,
"density_atomic": 0.07772267592689917,
"volume": 167.26135384513708,
"volume_molar": 7.748241665873713,
"formula_full": "Ba1 Fe2 P2 O8",
"formula_reduced": "BaFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -103.42891242,
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"energy_uncorrected": -93.42091242,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:52.074000Z",
"spacegroup": 2
},
{
"id": "mp-543091",
"created_at": "2022-09-04T14:48:30.308070Z",
"structure_string": "Li32 Co6 O24\n1.0\n6.537811 0.000000 0.000000\n-0.135727 6.544774 0.000000\n-0.002902 -0.027924 14.028579\nLi Co O\n32 6 24\ndirect\n0.464384 0.029029 0.588167 Li\n0.045714 0.037215 0.259143 Li\n0.044128 0.038784 0.915058 Li\n0.728908 0.221868 0.228676 Li\n0.768749 0.229035 0.567284 Li\n0.778690 0.273032 0.061898 Li\n0.729296 0.225030 0.895908 Li\n0.748221 0.250138 0.395642 Li\n0.748122 0.250675 0.730989 Li\n0.462465 0.455332 0.246011 Li\n0.473572 0.475869 0.583416 Li\n0.463162 0.453387 0.910892 Li\n0.025085 0.476949 0.239060 Li\n0.030535 0.467377 0.581167 Li\n0.022229 0.473840 0.925176 Li\n0.966836 0.527342 0.751625 Li\n0.544721 0.535748 0.076716 Li\n0.538264 0.531738 0.745941 Li\n0.965648 0.534264 0.410111 Li\n0.536278 0.538073 0.416940 Li\n0.246654 0.742690 0.437744 Li\n0.226262 0.722505 0.104022 Li\n0.275872 0.772779 0.270983 Li\n0.227390 0.768680 0.601309 Li\n0.252299 0.744039 0.769887 Li\n0.275413 0.771853 0.937225 Li\n0.964454 0.956057 0.089210 Li\n0.971698 0.967699 0.433804 Li\n0.521554 0.979651 0.082252 Li\n0.523180 0.967950 0.409726 Li\n0.972838 0.974179 0.735744 Li\n0.524463 0.979040 0.763053 Li\n0.245468 0.254079 0.082761 Co\n0.249444 0.251530 0.749425 Co\n0.247712 0.253114 0.417303 Co\n0.743407 0.757382 0.248564 Co\n0.756161 0.757643 0.584337 Co\n0.745749 0.755355 0.917403 Co\n0.762481 0.999064 0.322348 O\n0.730006 0.007942 0.658814 O\n0.766229 0.999047 0.988976 O\n0.999248 0.235988 0.155691 O\n0.986994 0.265709 0.475029 O\n0.987068 0.253035 0.821584 O\n0.511834 0.264356 0.138434 O\n0.510169 0.253797 0.482352 O\n0.511687 0.264569 0.811589 O\n0.754741 0.484763 0.651694 O\n0.742675 0.490789 0.311502 O\n0.738946 0.493015 0.974291 O\n0.261883 0.499980 0.012552 O\n0.246877 0.514826 0.680074 O\n0.253833 0.507531 0.343473 O\n0.006639 0.727971 0.509444 O\n0.008935 0.763327 0.194467 O\n0.009151 0.753258 0.853040 O\n0.487514 0.752594 0.511477 O\n0.501677 0.735637 0.177852 O\n0.499619 0.734985 0.847938 O\n0.234896 0.988011 0.027944 O\n0.241055 0.989993 0.359822 O\n0.258661 0.983005 0.691707 O\n",
"nsites": 62,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.654864941688811,
"density_atomic": 0.10328826716340697,
"volume": 600.2617887074534,
"volume_molar": 5.830420942654295,
"formula_full": "Li32 Co6 O24",
"formula_reduced": "Li16(CoO4)3",
"formula_anonymous": "A3B12C16",
"energy": -341.16319768999995,
"energy_per_atom": -5.502632220806451,
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"updated_at": "2021-11-28T01:39:51.519000Z",
"spacegroup": 1
},
{
"id": "mp-574021",
"created_at": "2022-09-04T14:48:30.308235Z",
"structure_string": "Ce2 Zn1 Ni2\n1.0\n-2.200585 2.726504 3.902427\n2.200585 -2.726504 3.902427\n2.200585 2.726504 -3.902427\nCe Zn Ni\n2 1 2\ndirect\n0.701308 0.201308 0.500000 Ce\n0.298692 0.798692 0.500000 Ce\n0.000000 0.000000 0.000000 Zn\n0.733727 0.500000 0.233727 Ni\n0.266273 0.500000 0.766273 Ni\n",
"nsites": 5,
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"elements": [
"Ce",
"Zn",
"Ni"
],
"chemical_system": "Ce-Ni-Zn",
"density": 8.209507378789173,
"density_atomic": 0.053386437080464755,
"volume": 93.65674642164137,
"volume_molar": 11.280282201495014,
"formula_full": "Ce2 Zn1 Ni2",
"formula_reduced": "Ce2ZnNi2",
"formula_anonymous": "AB2C2",
"energy": -26.47060638,
"energy_per_atom": -5.294121276,
"energy_above_hull": null,
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"energy_uncorrected": -26.47060638,
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"updated_at": "2021-11-28T01:39:53.587000Z",
"spacegroup": 71
},
{
"id": "mp-768547",
"created_at": "2022-09-04T14:48:30.321515Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.971111 -0.163646 0.133624\n-0.182035 8.533298 0.001401\n3.684530 4.158706 6.063129\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.141193 0.732314 0.182981 Li\n0.132182 0.067714 0.604049 Li\n0.867818 0.932286 0.395951 Li\n0.858807 0.267686 0.817019 Li\n0.051252 0.354331 0.295002 Mn\n0.948748 0.645669 0.704998 Mn\n0.563555 0.847114 0.297290 V\n0.436445 0.152886 0.702710 V\n0.254819 0.030970 0.215788 P\n0.246072 0.454622 0.506888 P\n0.248619 0.748907 0.785931 P\n0.751381 0.251093 0.214069 P\n0.753928 0.545378 0.493111 P\n0.745181 0.969030 0.784212 P\n0.091390 0.839042 0.366220 O\n0.288127 0.117751 0.979700 O\n0.205215 0.159096 0.295155 O\n0.208862 0.495276 0.323174 O\n0.087524 0.445342 0.696973 O\n0.108066 0.791000 0.721820 O\n0.421269 0.988166 0.206489 O\n0.274680 0.256315 0.603089 O\n0.416099 0.612320 0.396108 O\n0.197707 0.541236 0.971313 O\n0.269665 0.887914 0.849779 O\n0.427613 0.804990 0.576468 O\n0.572387 0.195010 0.423532 O\n0.730335 0.112086 0.150221 O\n0.802293 0.458763 0.028687 O\n0.583901 0.387680 0.603892 O\n0.725320 0.743685 0.396911 O\n0.578731 0.011834 0.793511 O\n0.891934 0.209000 0.278180 O\n0.912476 0.554658 0.303027 O\n0.791138 0.504724 0.676826 O\n0.794785 0.840904 0.704845 O\n0.711873 0.882249 0.020300 O\n0.908610 0.160958 0.633780 O\n",
"nsites": 38,
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"elements": [
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"V",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9240948757942427,
"density_atomic": 0.08267779977355441,
"volume": 459.61552078161134,
"volume_molar": 7.2838667411251805,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -294.14181405,
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"energy_uncorrected": -270.91781405,
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"spacegroup": 2
},
{
"id": "mp-849546",
"created_at": "2022-09-04T14:48:30.325810Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.347708 0.000000 0.000000\n-0.172944 8.259541 0.000000\n-2.588753 -3.992205 7.131935\nLi Mn B O\n4 6 6 18\ndirect\n0.102144 0.020932 0.723130 Li\n0.615184 0.029374 0.724654 Li\n0.386903 0.273107 0.297031 Li\n0.240909 0.699785 0.982894 Li\n0.333545 0.629318 0.621806 Mn\n0.835080 0.629236 0.626191 Mn\n0.987103 0.373562 0.026874 Mn\n0.495564 0.375493 0.019054 Mn\n0.686815 0.991093 0.336962 Mn\n0.187963 0.989128 0.369127 Mn\n0.579693 0.321029 0.656550 B\n0.103955 0.339916 0.680300 B\n0.412598 0.668385 0.343292 B\n0.922688 0.685314 0.340536 B\n0.476049 0.996496 0.978997 B\n0.002208 0.989450 0.999273 B\n0.419742 0.085394 0.872475 O\n0.931982 0.085172 0.898835 O\n0.500001 0.129258 0.531421 O\n0.028270 0.149645 0.564702 O\n0.674987 0.375828 0.841780 O\n0.183681 0.418498 0.873431 O\n0.561723 0.100926 0.170807 O\n0.107261 0.090938 0.193503 O\n0.557774 0.437243 0.578339 O\n0.097113 0.457342 0.603453 O\n0.440917 0.803600 0.893177 O\n0.979840 0.800457 0.905955 O\n0.323141 0.480086 0.241790 O\n0.811728 0.505119 0.228051 O\n0.043447 0.753268 0.530051 O\n0.524416 0.749606 0.539215 O\n0.389524 0.778576 0.259273 O\n0.914238 0.803739 0.263445 O\n",
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"formula_full": "Li4 Mn6 B6 O18",
"formula_reduced": "Li2Mn3(BO3)3",
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"spacegroup": 1
},
{
"id": "mp-1225475",
"created_at": "2022-09-04T14:48:30.332813Z",
"structure_string": "Er1 Sc1 B2 O6\n1.0\n5.522857 -2.446980 0.000000\n5.522857 2.446980 0.000000\n4.438688 0.000000 4.097280\nEr Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Sc\n0.245822 0.245822 0.245822 B\n0.754178 0.754178 0.754178 B\n0.522490 0.955176 0.263496 O\n0.263496 0.522490 0.955176 O\n0.955176 0.263496 0.522490 O\n0.736504 0.477510 0.044824 O\n0.044824 0.736504 0.477510 O\n0.477510 0.044824 0.736504 O\n",
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"density_atomic": 0.09029841814405103,
"volume": 110.74391119506906,
"volume_molar": 6.669154215296457,
"formula_full": "Er1 Sc1 B2 O6",
"formula_reduced": "ErSc(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -88.87252146,
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"updated_at": "2021-11-28T01:39:55.705000Z",
"spacegroup": 148
},
{
"id": "mp-9235",
"created_at": "2022-09-04T14:48:30.340886Z",
"structure_string": "La2 Ni2 Sb2\n1.0\n2.217129 -3.840179 0.000000\n2.217129 3.840179 0.000000\n0.000000 0.000000 8.393758\nLa Ni Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.250000 Ni\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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"elements": [
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"density": 7.42043227228116,
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"volume": 142.93180247225828,
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"formula_full": "La2 Ni2 Sb2",
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"spacegroup": 194
},
{
"id": "mp-1028424",
"created_at": "2022-09-04T14:48:30.344714Z",
"structure_string": "Cs1 Mg14 Co1\n1.0\n6.556356 0.127867 0.000000\n-3.167442 5.486170 0.000000\n0.000000 0.000000 10.663181\nCs Mg Co\n1 14 1\ndirect\n0.093704 0.796851 0.125000 Cs\n0.164271 0.332135 0.625000 Mg\n0.178714 0.839357 0.625000 Mg\n0.600835 0.302212 0.125000 Mg\n0.665197 0.325459 0.625000 Mg\n0.600835 0.798622 0.125000 Mg\n0.665197 0.839737 0.625000 Mg\n0.349640 0.184818 0.380872 Mg\n0.349640 0.184818 0.869128 Mg\n0.349640 0.664823 0.380872 Mg\n0.349640 0.664823 0.869128 Mg\n0.867748 0.183874 0.343664 Mg\n0.867748 0.183874 0.906336 Mg\n0.830469 0.665235 0.406202 Mg\n0.830469 0.665235 0.843798 Mg\n0.236257 0.368128 0.125000 Co\n",
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],
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"density": 2.27807516354581,
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"volume": 387.86569029523,
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"formula_full": "Cs1 Mg14 Co1",
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]
}