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{
"id": "mp-1043170",
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"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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"formula_full": "Ca4 Co4 Ge8 O24",
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},
{
"id": "mp-1174038",
"created_at": "2022-09-04T14:44:20.957161Z",
"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",
"nsites": 16,
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"elements": [
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"volume": 139.0862611855118,
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"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
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"spacegroup": 1
},
{
"id": "mp-1517181",
"created_at": "2022-09-04T14:44:20.996856Z",
"structure_string": "Pr1 Eu2 Sb1 O6\n1.0\n0.000000 -4.298930 -4.298930\n4.298930 0.000000 -4.298930\n4.298930 -4.298930 0.000000\nPr Eu Sb O\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.731898 0.268102 0.268102 O\n0.268102 0.731898 0.731898 O\n0.731898 0.268102 0.731898 O\n0.268102 0.731898 0.268102 O\n0.731898 0.731898 0.268102 O\n0.268102 0.268102 0.731898 O\n",
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"formula_full": "Pr1 Eu2 Sb1 O6",
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},
{
"id": "mp-755433",
"created_at": "2022-09-04T14:44:20.999609Z",
"structure_string": "Li2 Co4 O4 F6\n1.0\n1.824621 -4.972148 0.000000\n1.824621 4.972148 0.000000\n0.000000 0.000000 10.353437\nLi Co O F\n2 4 4 6\ndirect\n0.827027 0.172973 0.250000 Li\n0.172973 0.827027 0.750000 Li\n0.853647 0.146353 0.557849 Co\n0.853647 0.146353 0.942151 Co\n0.146353 0.853647 0.057849 Co\n0.146353 0.853647 0.442151 Co\n0.675843 0.324157 0.453304 O\n0.675843 0.324157 0.046696 O\n0.324157 0.675843 0.953304 O\n0.324157 0.675843 0.546696 O\n0.960229 0.039771 0.118046 F\n0.960229 0.039771 0.381954 F\n0.763010 0.236990 0.750000 F\n0.236990 0.763010 0.250000 F\n0.039771 0.960229 0.618046 F\n0.039771 0.960229 0.881954 F\n",
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"F"
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"density": 3.7797091318618974,
"density_atomic": 0.08517040758154434,
"volume": 187.85867596889432,
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"formula_full": "Li2 Co4 O4 F6",
"formula_reduced": "LiCo2O2F3",
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"energy": -94.13333481,
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"spacegroup": 63
},
{
"id": "mp-636212",
"created_at": "2022-09-04T14:44:21.013256Z",
"structure_string": "Ga1 Fe2 Co1\n1.0\n0.000000 2.884810 2.884810\n2.884810 0.000000 2.884810\n2.884810 2.884810 0.000000\nGa Fe Co\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Co\n",
"nsites": 4,
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"density": 8.311984187505539,
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"volume": 48.01552039837728,
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"formula_full": "Ga1 Fe2 Co1",
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"updated_at": "2021-11-28T01:36:38.929000Z",
"spacegroup": 225
},
{
"id": "mp-557042",
"created_at": "2022-09-04T14:44:20.869729Z",
"structure_string": "Mn4 P16 O44\n1.0\n12.710201 0.000000 0.000000\n0.000000 8.434572 0.000000\n0.000000 7.700020 8.654675\nMn P O\n4 16 44\ndirect\n0.532831 0.992629 0.236336 Mn\n0.967169 0.992629 0.736336 Mn\n0.467169 0.007371 0.763664 Mn\n0.032831 0.007371 0.263664 Mn\n0.846152 0.649603 0.103060 P\n0.335071 0.648516 0.733535 P\n0.835071 0.351484 0.766465 P\n0.709818 0.001399 0.601551 P\n0.503732 0.343289 0.837967 P\n0.996268 0.343289 0.337967 P\n0.346152 0.350397 0.396940 P\n0.003732 0.656711 0.662033 P\n0.290182 0.998601 0.398449 P\n0.790182 0.001399 0.101551 P\n0.153848 0.350397 0.896940 P\n0.653848 0.649603 0.603060 P\n0.664929 0.351484 0.266465 P\n0.164929 0.648516 0.233535 P\n0.209818 0.998601 0.898449 P\n0.496268 0.656711 0.162033 P\n0.754405 0.491318 0.137452 O\n0.029182 0.783265 0.705353 O\n0.512398 0.746632 0.001410 O\n0.694084 0.972206 0.185463 O\n0.805916 0.972206 0.685463 O\n0.594528 0.529908 0.762060 O\n0.717818 0.829410 0.577891 O\n0.912672 0.715100 0.974051 O\n0.101961 0.999275 0.849304 O\n0.245595 0.508682 0.862548 O\n0.012398 0.253368 0.498590 O\n0.103818 0.771413 0.257964 O\n0.782182 0.829410 0.077891 O\n0.905472 0.529908 0.262060 O\n0.587328 0.715100 0.474051 O\n0.729917 0.221093 0.421143 O\n0.770083 0.221093 0.921143 O\n0.396182 0.771413 0.757964 O\n0.601961 0.000725 0.650696 O\n0.412672 0.284900 0.525949 O\n0.529182 0.216735 0.794647 O\n0.400312 0.488835 0.733572 O\n0.898039 0.000725 0.150696 O\n0.970818 0.216735 0.294647 O\n0.282182 0.170590 0.422109 O\n0.900312 0.511165 0.766428 O\n0.487602 0.253368 0.998590 O\n0.987602 0.746632 0.501410 O\n0.745595 0.491318 0.637452 O\n0.599688 0.511165 0.266428 O\n0.603818 0.228587 0.242036 O\n0.305916 0.027794 0.814537 O\n0.896182 0.228587 0.742036 O\n0.217818 0.170590 0.922109 O\n0.398039 0.999275 0.349304 O\n0.099688 0.488835 0.233572 O\n0.405472 0.470092 0.237940 O\n0.470818 0.783265 0.205353 O\n0.094528 0.470092 0.737940 O\n0.087328 0.284900 0.025949 O\n0.194084 0.027794 0.314537 O\n0.229917 0.778907 0.078857 O\n0.270083 0.778907 0.578857 O\n0.254405 0.508682 0.362548 O\n",
"nsites": 64,
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"density": 2.5401472633632767,
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"volume": 927.8253461746751,
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"formula_full": "Mn4 P16 O44",
"formula_reduced": "MnP4O11",
"formula_anonymous": "AB4C11",
"energy": -504.55728002,
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"spacegroup": 14
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{
"id": "mp-24036",
"created_at": "2022-09-04T14:44:20.874901Z",
"structure_string": "Rb4 Mn2 H4 O2 F10\n1.0\n-0.931526 6.283689 0.000011\n0.000014 0.000017 8.536650\n6.351692 -0.092136 0.000011\nRb Mn H O F\n4 2 4 2 10\ndirect\n0.501787 0.750001 0.920421 Rb\n0.498213 0.249998 0.079579 Rb\n0.920421 0.750001 0.501787 Rb\n0.079579 0.249998 0.498213 Rb\n0.000000 0.000006 0.000002 Mn\n0.000001 0.500000 0.000001 Mn\n0.369020 0.842238 0.369020 H\n0.630979 0.342238 0.630979 H\n0.369021 0.657762 0.369021 H\n0.630980 0.157761 0.630980 H\n0.441436 0.749998 0.441436 O\n0.558564 0.250001 0.558564 O\n0.010818 0.250005 0.010818 F\n0.989182 0.749995 0.989181 F\n0.805096 0.000000 0.194904 F\n0.194910 0.500000 0.805090 F\n0.194904 0.000000 0.805095 F\n0.805090 0.500000 0.194910 F\n0.232666 0.995973 0.232666 F\n0.767329 0.495974 0.767329 F\n0.232671 0.504025 0.232671 F\n0.767334 0.004026 0.767334 F\n",
"nsites": 22,
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],
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"formula_full": "Rb4 Mn2 H4 O2 F10",
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"updated_at": "2021-11-28T01:36:25.115000Z",
"spacegroup": 63
},
{
"id": "mp-1096711",
"created_at": "2022-09-04T14:44:20.908080Z",
"structure_string": "Y1 Cd1 Cu2\n1.0\n-5.408301 5.754775 8.170760\n5.408301 -5.754775 8.170760\n5.408301 5.754775 -8.170760\nY Cd Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Cd\n0.000000 0.247853 0.247853 Cu\n0.000000 0.752147 0.752147 Cu\n",
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],
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"formula_full": "Y1 Cd1 Cu2",
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{
"id": "mp-31691",
"created_at": "2022-09-04T14:44:20.924327Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n7.952271 -0.137762 -0.151563\n3.434426 7.173724 0.151563\n-0.113777 0.184131 10.487687\nLi Cr P O\n4 4 8 28\ndirect\n0.278111 0.278544 0.000684 Li\n0.721889 0.721457 0.999317 Li\n0.721457 0.721888 0.500684 Li\n0.278544 0.278112 0.499317 Li\n0.673144 0.326393 0.093042 Cr\n0.673607 0.326856 0.593042 Cr\n0.326393 0.673145 0.406957 Cr\n0.326855 0.673608 0.906957 Cr\n0.672794 0.109877 0.857947 P\n0.327206 0.890124 0.142053 P\n0.681654 0.106876 0.358908 P\n0.893123 0.318346 0.858908 P\n0.109876 0.672795 0.642053 P\n0.106876 0.681654 0.141092 P\n0.318346 0.893124 0.641092 P\n0.890124 0.327206 0.357947 P\n0.246616 0.549263 0.541014 O\n0.712759 0.911838 0.381595 O\n0.916648 0.697139 0.620660 O\n0.911838 0.712759 0.118405 O\n0.088162 0.287241 0.881595 O\n0.083353 0.302860 0.379339 O\n0.287241 0.088163 0.618405 O\n0.302861 0.083352 0.120661 O\n0.197884 0.602323 0.777111 O\n0.192231 0.610261 0.276765 O\n0.241510 0.554168 0.040746 O\n0.389739 0.807770 0.776765 O\n0.122003 0.873065 0.618713 O\n0.126936 0.877997 0.118713 O\n0.549262 0.246616 0.958986 O\n0.802116 0.397676 0.222889 O\n0.602324 0.197884 0.722889 O\n0.610261 0.192231 0.223235 O\n0.697139 0.916648 0.879339 O\n0.397676 0.802115 0.277111 O\n0.445832 0.758490 0.540747 O\n0.450738 0.753384 0.041014 O\n0.873066 0.122002 0.881287 O\n0.877998 0.126936 0.381287 O\n0.753385 0.450738 0.458986 O\n0.758490 0.445832 0.959254 O\n0.807769 0.389739 0.723234 O\n0.554169 0.241510 0.459254 O\n",
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{
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"structure_string": "V12 Ga1 Ge2 S24\n1.0\n-3.435984 4.852813 10.297061\n3.435984 -4.852813 10.297061\n3.435984 4.852813 -10.297061\nV Ga Ge S\n12 1 2 24\ndirect\n0.729634 0.125094 0.187798 V\n0.394947 0.792527 0.187473 V\n0.062704 0.458164 0.187798 V\n0.867703 0.264066 0.603637 V\n0.535604 0.930709 0.604895 V\n0.200896 0.596658 0.604238 V\n0.007580 0.403342 0.604238 V\n0.674187 0.069291 0.604895 V\n0.339571 0.735934 0.603637 V\n0.729634 0.541836 0.604540 V\n0.394947 0.207473 0.602420 V\n0.062704 0.874906 0.604540 V\n0.000443 0.000000 0.000443 Ga\n0.666431 0.666624 0.999807 Ge\n0.333184 0.333376 0.999807 Ge\n0.469533 0.605556 0.408663 S\n0.137609 0.274495 0.412104 S\n0.803107 0.939130 0.408663 S\n0.621006 0.757480 0.863525 S\n0.288378 0.424117 0.864261 S\n0.953962 0.091744 0.862217 S\n0.770473 0.908256 0.862217 S\n0.440143 0.575883 0.864261 S\n0.106045 0.242520 0.863525 S\n0.469533 0.060870 0.863977 S\n0.137609 0.725505 0.863114 S\n0.803107 0.394444 0.863977 S\n0.628356 0.258830 0.887186 S\n0.295480 0.924791 0.887321 S\n0.962530 0.591841 0.887321 S\n0.457877 0.086363 0.371514 S\n0.123435 0.752703 0.370732 S\n0.790605 0.419554 0.371050 S\n0.285152 0.913637 0.371514 S\n0.951496 0.580446 0.371050 S\n0.618029 0.247297 0.370732 S\n0.628356 0.741170 0.369526 S\n0.295480 0.408159 0.370689 S\n0.962530 0.075209 0.370689 S\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"Ge",
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],
"chemical_system": "Ga-Ge-S-V",
"density": 3.8585683074634214,
"density_atomic": 0.056786701223875,
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"formula_full": "V12 Ga1 Ge2 S24",
"formula_reduced": "V12Ga(GeS12)2",
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"updated_at": "2021-11-28T01:36:24.341000Z",
"spacegroup": 44
},
{
"id": "mp-1226123",
"created_at": "2022-09-04T14:44:20.894269Z",
"structure_string": "Er4 Th4 Fe56 B4\n1.0\n8.749072 0.000000 0.000000\n0.000000 8.749072 0.000000\n0.000000 0.000000 11.995832\nEr Th Fe B\n4 4 56 4\ndirect\n0.646370 0.646370 0.500000 Er\n0.353630 0.353630 0.500000 Er\n0.853630 0.146370 0.000000 Er\n0.146370 0.853630 0.000000 Er\n0.233730 0.766270 0.500000 Th\n0.766270 0.233730 0.500000 Th\n0.266270 0.266270 0.000000 Th\n0.733730 0.733730 0.000000 Th\n0.932129 0.724963 0.372411 Fe\n0.067871 0.275037 0.372411 Fe\n0.567871 0.224963 0.872411 Fe\n0.432129 0.775037 0.872411 Fe\n0.067871 0.275037 0.627589 Fe\n0.932129 0.724963 0.627589 Fe\n0.432129 0.775037 0.127589 Fe\n0.567871 0.224963 0.127589 Fe\n0.724963 0.932129 0.372411 Fe\n0.275037 0.067871 0.372411 Fe\n0.224963 0.567871 0.872411 Fe\n0.775037 0.432129 0.872411 Fe\n0.275037 0.067871 0.627589 Fe\n0.724963 0.932129 0.627589 Fe\n0.775037 0.432129 0.127589 Fe\n0.224963 0.567871 0.127589 Fe\n0.141002 0.536651 0.324630 Fe\n0.858998 0.463349 0.324630 Fe\n0.358998 0.036651 0.824630 Fe\n0.641002 0.963349 0.824630 Fe\n0.858998 0.463349 0.675370 Fe\n0.141002 0.536651 0.675370 Fe\n0.641002 0.963349 0.175370 Fe\n0.358998 0.036651 0.175370 Fe\n0.536651 0.141002 0.324630 Fe\n0.463349 0.858998 0.324630 Fe\n0.036651 0.358998 0.824630 Fe\n0.963349 0.641002 0.824630 Fe\n0.463349 0.858998 0.675370 Fe\n0.536651 0.141002 0.675370 Fe\n0.963349 0.641002 0.175370 Fe\n0.036651 0.358998 0.175370 Fe\n0.182152 0.817848 0.251738 Fe\n0.817848 0.182152 0.251738 Fe\n0.317848 0.317848 0.751738 Fe\n0.682152 0.682152 0.751738 Fe\n0.817848 0.182152 0.748262 Fe\n0.182152 0.817848 0.748262 Fe\n0.682152 0.682152 0.248262 Fe\n0.317848 0.317848 0.248262 Fe\n0.402972 0.597028 0.301294 Fe\n0.597028 0.402972 0.301294 Fe\n0.097028 0.097028 0.801294 Fe\n0.902972 0.902972 0.801294 Fe\n0.597028 0.402972 0.698706 Fe\n0.402972 0.597028 0.698706 Fe\n0.902972 0.902972 0.198706 Fe\n0.097028 0.097028 0.198706 Fe\n0.500000 0.500000 0.117693 Fe\n0.000000 0.000000 0.617693 Fe\n0.500000 0.500000 0.882307 Fe\n0.000000 0.000000 0.382307 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.876616 0.876616 0.500000 B\n0.123384 0.123384 0.500000 B\n0.623384 0.376616 0.000000 B\n0.376616 0.623384 0.000000 B\n",
"nsites": 68,
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"elements": [
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"Fe",
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],
"chemical_system": "B-Er-Fe-Th",
"density": 8.622007977300699,
"density_atomic": 0.07405502906321743,
"volume": 918.2360855189386,
"volume_molar": 8.131980820450655,
"formula_full": "Er4 Th4 Fe56 B4",
"formula_reduced": "ErThFe14B",
"formula_anonymous": "ABCD14",
"energy": -556.24543755,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.24543755,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 121.8574206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.479000Z",
"spacegroup": 136
},
{
"id": "mp-1301120",
"created_at": "2022-09-04T14:44:20.899032Z",
"structure_string": "Na6 Co10 O20\n1.0\n4.313541 2.490374 0.032709\n2.983828 -6.755463 5.586398\n4.358459 -5.961613 -5.586151\nNa Co O\n6 10 20\ndirect\n0.408603 0.643615 0.156374 Na\n0.903837 0.154942 0.645061 Na\n0.922009 0.348710 0.847373 Na\n0.422643 0.843229 0.351087 Na\n0.422662 0.448883 0.956764 Na\n0.921971 0.952609 0.451294 Na\n0.500468 0.904303 0.895701 Co\n0.002707 0.415153 0.384855 Co\n0.997036 0.994764 0.000011 Co\n0.496057 0.491061 0.511390 Co\n0.997036 0.799997 0.805238 Co\n0.496051 0.288595 0.308961 Co\n0.500112 0.096398 0.091913 Co\n0.005010 0.611133 0.598637 Co\n0.004998 0.201359 0.188890 Co\n0.500119 0.708099 0.703615 Co\n0.693940 0.491938 0.308042 O\n0.185736 0.985478 0.814520 O\n0.802929 0.815552 0.984457 O\n0.286424 0.304668 0.495343 O\n0.191642 0.182962 0.003838 O\n0.688705 0.709990 0.523977 O\n0.688709 0.276017 0.089963 O\n0.191650 0.796174 0.617036 O\n0.700380 0.087382 0.907953 O\n0.215690 0.603369 0.409431 O\n0.215683 0.390540 0.196627 O\n0.700392 0.892044 0.712616 O\n0.308742 0.911190 0.083359 O\n0.813141 0.422954 0.599848 O\n0.308735 0.716657 0.888808 O\n0.813138 0.200151 0.377061 O\n0.795689 0.620367 0.800059 O\n0.304837 0.089923 0.276185 O\n0.304816 0.523836 0.710059 O\n0.795694 0.999959 0.179652 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.2522304494910825,
"density_atomic": 0.0880270758070674,
"volume": 408.96507886849156,
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"formula_full": "Na6 Co10 O20",
"formula_reduced": "Na3(CoO2)5",
"formula_anonymous": "A3B5C10",
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"updated_at": "2021-11-28T01:36:36.479000Z",
"spacegroup": 8
}
]
}