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{
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{
"id": "mp-1178061",
"created_at": "2022-09-04T14:42:53.470138Z",
"structure_string": "Li8 Cr12 Co4 O32\n1.0\n8.287301 0.000000 0.000000\n0.008665 8.312775 0.000000\n0.047466 0.034402 8.349311\nLi Cr Co O\n8 12 4 32\ndirect\n0.999238 0.997441 0.000643 Li\n0.751742 0.249924 0.252909 Li\n0.248846 0.747868 0.245600 Li\n0.502273 0.002765 0.500882 Li\n0.000405 0.496355 0.500351 Li\n0.249581 0.252779 0.748033 Li\n0.751221 0.749114 0.749891 Li\n0.497995 0.501726 0.998172 Li\n0.374413 0.123871 0.131419 Cr\n0.119850 0.369214 0.123539 Cr\n0.869240 0.622302 0.120505 Cr\n0.373926 0.376217 0.378542 Cr\n0.624202 0.628370 0.375018 Cr\n0.875218 0.877835 0.372046 Cr\n0.625424 0.378709 0.629622 Cr\n0.880370 0.128604 0.627460 Cr\n0.127926 0.875940 0.621292 Cr\n0.629734 0.123762 0.879879 Cr\n0.377865 0.874651 0.870923 Cr\n0.122623 0.620386 0.870148 Cr\n0.625405 0.877366 0.127854 Co\n0.125873 0.123682 0.375066 Co\n0.374118 0.626310 0.623083 Co\n0.874064 0.373668 0.876744 Co\n0.615931 0.105726 0.119937 O\n0.394630 0.891146 0.113164 O\n0.109732 0.610688 0.109532 O\n0.138032 0.126502 0.143781 O\n0.878753 0.382889 0.104397 O\n0.363605 0.352507 0.134363 O\n0.621984 0.647660 0.142171 O\n0.851490 0.864796 0.134225 O\n0.356987 0.131019 0.361176 O\n0.132340 0.351750 0.363614 O\n0.853396 0.636029 0.366933 O\n0.386870 0.617186 0.390818 O\n0.634112 0.867740 0.357858 O\n0.614696 0.392221 0.388995 O\n0.898698 0.117424 0.387379 O\n0.119525 0.892850 0.387039 O\n0.382929 0.399039 0.616592 O\n0.605066 0.624310 0.609188 O\n0.897629 0.884580 0.615088 O\n0.866319 0.367350 0.648826 O\n0.123326 0.112012 0.606007 O\n0.637362 0.136991 0.643739 O\n0.363371 0.858592 0.630218 O\n0.145951 0.637046 0.626623 O\n0.641031 0.358531 0.871557 O\n0.861025 0.138482 0.867742 O\n0.136358 0.864121 0.852786 O\n0.621984 0.892218 0.894542 O\n0.366499 0.635490 0.850976 O\n0.394874 0.120516 0.894873 O\n0.102175 0.379962 0.883149 O\n0.881633 0.603907 0.883092 O\n",
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.09735948099966239,
"volume": 575.1879470289513,
"volume_molar": 6.185469250828159,
"formula_full": "Li8 Cr12 Co4 O32",
"formula_reduced": "Li2Cr3CoO8",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.050000Z",
"spacegroup": 1
},
{
"id": "mp-1222904",
"created_at": "2022-09-04T14:42:53.472675Z",
"structure_string": "La4 Y4 C12\n1.0\n-4.273001 4.273001 4.273001\n4.273001 -4.273001 4.273001\n4.273001 4.273001 -4.273001\nLa Y C\n4 4 12\ndirect\n0.892938 0.892938 0.892938 La\n0.607062 0.500000 0.000000 La\n0.000000 0.607062 0.500000 La\n0.500000 0.000000 0.607062 La\n0.100817 0.500000 0.000000 Y\n0.399183 0.399183 0.399183 Y\n0.000000 0.100817 0.500000 Y\n0.500000 0.000000 0.100817 Y\n0.750000 0.445547 0.695547 C\n0.250000 0.054453 0.804453 C\n0.250000 0.210792 0.960792 C\n0.750000 0.289208 0.539208 C\n0.054453 0.804453 0.250000 C\n0.445547 0.695547 0.750000 C\n0.289208 0.539208 0.750000 C\n0.210792 0.960792 0.250000 C\n0.695547 0.750000 0.445547 C\n0.804453 0.250000 0.054453 C\n0.960792 0.250000 0.210792 C\n0.539208 0.750000 0.289208 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Y",
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],
"chemical_system": "C-La-Y",
"density": 5.615602799447447,
"density_atomic": 0.06408715919883341,
"volume": 312.07499677039925,
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"formula_full": "La4 Y4 C12",
"formula_reduced": "LaYC3",
"formula_anonymous": "ABC3",
"energy": -159.98520893,
"energy_per_atom": -7.9992604465,
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"updated_at": "2021-11-28T01:35:59.051000Z",
"spacegroup": 199
},
{
"id": "mp-540651",
"created_at": "2022-09-04T14:42:53.476402Z",
"structure_string": "Ba8 Mn8 Sn8 S32\n1.0\n0.000000 10.882294 11.166322\n6.503093 0.000000 11.166322\n6.503093 10.882294 0.000000\nBa Mn Sn S\n8 8 8 32\ndirect\n0.749928 0.254279 0.748911 Ba\n0.995721 0.500072 0.003117 Ba\n0.501089 0.003117 0.500072 Ba\n0.248233 0.751767 0.751767 Ba\n0.999501 0.500499 0.500499 Ba\n0.498233 0.001767 0.001767 Ba\n0.246883 0.748911 0.254279 Ba\n0.749501 0.250499 0.250499 Ba\n0.735544 0.515616 0.411971 Mn\n0.238560 0.010207 0.985361 Mn\n0.239793 0.011440 0.484128 Mn\n0.838029 0.913131 0.514456 Mn\n0.765872 0.985361 0.010207 Mn\n0.734384 0.514456 0.913131 Mn\n0.336869 0.411971 0.515616 Mn\n0.264639 0.484128 0.011440 Mn\n0.985570 0.763219 0.739032 Sn\n0.512179 0.739032 0.763219 Sn\n0.015574 0.234849 0.845454 Sn\n0.904122 0.845454 0.234849 Sn\n0.510968 0.737821 0.264430 Sn\n0.486781 0.264430 0.737821 Sn\n0.404546 0.345878 0.234426 Sn\n0.015151 0.234426 0.345878 Sn\n0.958656 0.955637 0.288857 S\n0.221817 0.527473 0.215431 S\n0.219895 0.032763 0.683967 S\n0.294363 0.291344 0.453150 S\n0.217237 0.030105 0.186624 S\n0.961143 0.453150 0.291344 S\n0.687766 0.064325 0.718602 S\n0.457781 0.955478 0.794939 S\n0.715884 0.536468 0.730660 S\n0.034569 0.214720 0.028183 S\n0.529307 0.718602 0.064325 S\n0.713532 0.534116 0.233012 S\n0.297297 0.789396 0.956084 S\n0.793436 0.793266 0.455289 S\n0.958009 0.455289 0.793266 S\n0.035280 0.215431 0.527473 S\n0.063376 0.683967 0.032763 S\n0.531398 0.720693 0.562234 S\n0.185675 0.562234 0.720693 S\n0.293916 0.292777 0.952703 S\n0.791801 0.794939 0.955478 S\n0.796850 0.288857 0.955637 S\n0.455061 0.458199 0.792219 S\n0.794711 0.291991 0.456564 S\n0.016988 0.730660 0.536468 S\n0.294522 0.792219 0.458199 S\n0.566033 0.186624 0.030105 S\n0.456734 0.456564 0.291991 S\n0.460604 0.952703 0.292777 S\n0.519340 0.233012 0.534116 S\n0.957223 0.956084 0.789396 S\n0.722527 0.028184 0.214720 S\n",
"nsites": 56,
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"elements": [
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"Mn",
"Sn",
"S"
],
"chemical_system": "Ba-Mn-S-Sn",
"density": 3.691947404813011,
"density_atomic": 0.03543296248273823,
"volume": 1580.4492787550957,
"volume_molar": 16.995871465542262,
"formula_full": "Ba8 Mn8 Sn8 S32",
"formula_reduced": "BaMnSnS4",
"formula_anonymous": "ABCD4",
"energy": -306.35456104,
"energy_per_atom": -5.470617161428572,
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"updated_at": "2021-11-28T01:35:55.048000Z",
"spacegroup": 43
},
{
"id": "mp-1213271",
"created_at": "2022-09-04T14:42:53.482104Z",
"structure_string": "Er2 Be2 N2 F12\n1.0\n5.873959 0.000000 0.000000\n0.000000 6.489537 0.000000\n0.000000 2.864312 6.743029\nEr Be N F\n2 2 2 12\ndirect\n0.250000 0.370384 0.218862 Er\n0.750000 0.629616 0.781138 Er\n0.250000 0.779968 0.456635 Be\n0.750000 0.220032 0.543365 Be\n0.250000 0.204980 0.852045 N\n0.750000 0.795020 0.147955 N\n0.462575 0.756165 0.591140 F\n0.537425 0.243835 0.408860 F\n0.962575 0.243835 0.408860 F\n0.037425 0.756165 0.591140 F\n0.250000 0.590409 0.377360 F\n0.750000 0.409591 0.622640 F\n0.544052 0.646725 0.050654 F\n0.455948 0.353275 0.949346 F\n0.044052 0.353275 0.949346 F\n0.955948 0.646725 0.050654 F\n0.250000 0.010640 0.277512 F\n0.750000 0.989360 0.722488 F\n",
"nsites": 18,
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"elements": [
"Er",
"Be",
"N",
"F"
],
"chemical_system": "Be-Er-F-N",
"density": 3.931299685736248,
"density_atomic": 0.07002818234056013,
"volume": 257.03937184122015,
"volume_molar": 8.599595989387824,
"formula_full": "Er2 Be2 N2 F12",
"formula_reduced": "ErBeNF6",
"formula_anonymous": "ABCD6",
"energy": -104.27549978,
"energy_per_atom": -5.793083321111111,
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"updated_at": "2021-11-28T01:35:51.962000Z",
"spacegroup": 11
},
{
"id": "mp-1043493",
"created_at": "2022-09-04T14:42:56.430684Z",
"structure_string": "Mg4 Fe4 Ge8 O24\n1.0\n5.165699 -0.214557 0.923967\n0.760898 6.515204 7.285360\n-1.373577 -6.691657 6.127666\nMg Fe Ge O\n4 4 8 24\ndirect\n0.750000 0.500046 0.228896 Mg\n0.750003 0.000031 0.728901 Mg\n0.250003 0.499975 0.771086 Mg\n0.249970 0.999997 0.271108 Mg\n0.749978 0.000001 0.092338 Fe\n0.250029 0.999993 0.907718 Fe\n0.750074 0.499968 0.592382 Fe\n0.249981 0.499975 0.407617 Fe\n0.785568 0.300915 0.905833 Ge\n0.785503 0.800933 0.405822 Ge\n0.714457 0.699083 0.905796 Ge\n0.714522 0.199071 0.405829 Ge\n0.214433 0.699082 0.094150 Ge\n0.214462 0.199067 0.594200 Ge\n0.285536 0.300920 0.094162 Ge\n0.285459 0.800940 0.594191 Ge\n0.595100 0.359700 0.068982 O\n0.595084 0.859713 0.568959 O\n0.904886 0.640303 0.068960 O\n0.904897 0.140289 0.568973 O\n0.404900 0.640303 0.931020 O\n0.404908 0.140292 0.431038 O\n0.095111 0.359697 0.931032 O\n0.095093 0.859716 0.431034 O\n0.114472 0.385193 0.238957 O\n0.114505 0.885221 0.739021 O\n0.385488 0.614809 0.238942 O\n0.385481 0.114790 0.739008 O\n0.885520 0.614795 0.761025 O\n0.885501 0.114787 0.260991 O\n0.614524 0.385194 0.761045 O\n0.614519 0.885209 0.260996 O\n0.858638 0.118030 0.905155 O\n0.858620 0.618055 0.405130 O\n0.641378 0.881968 0.905138 O\n0.641388 0.381948 0.405159 O\n0.141354 0.881972 0.094864 O\n0.141407 0.381938 0.594855 O\n0.358626 0.118032 0.094865 O\n0.358623 0.618050 0.594823 O\n",
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],
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"density": 4.593539406145143,
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"volume": 464.77545704523203,
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"formula_full": "Mg4 Fe4 Ge8 O24",
"formula_reduced": "MgFe(GeO3)2",
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{
"id": "mp-557824",
"created_at": "2022-09-04T14:42:56.431479Z",
"structure_string": "Rb8 Re12 S24\n1.0\n4.981435 8.581241 0.000000\n-4.981435 8.581241 0.000000\n0.000000 0.287086 12.180024\nRb Re S\n8 12 24\ndirect\n0.618441 0.381559 0.250000 Rb\n0.863600 0.366923 0.480629 Rb\n0.213744 0.786256 0.250000 Rb\n0.136400 0.633077 0.519371 Rb\n0.786256 0.213744 0.750000 Rb\n0.366923 0.863600 0.980629 Rb\n0.381559 0.618441 0.750000 Rb\n0.633077 0.136400 0.019371 Rb\n0.997225 0.688139 0.978124 Re\n0.538285 0.880636 0.373243 Re\n0.119364 0.461715 0.126757 Re\n0.880636 0.538285 0.873243 Re\n0.002775 0.311861 0.021876 Re\n0.399037 0.181795 0.413784 Re\n0.181795 0.399037 0.913784 Re\n0.818205 0.600963 0.086216 Re\n0.311861 0.002775 0.521876 Re\n0.688139 0.997225 0.478124 Re\n0.461715 0.119364 0.626757 Re\n0.600963 0.818205 0.586216 Re\n0.731205 0.936580 0.671177 S\n0.063420 0.268795 0.828823 S\n0.949041 0.383035 0.213110 S\n0.202599 0.276784 0.559629 S\n0.727416 0.577171 0.703030 S\n0.577171 0.727416 0.203030 S\n0.723216 0.797401 0.940371 S\n0.545145 0.275259 0.517721 S\n0.276785 0.202599 0.059629 S\n0.933897 0.002602 0.430328 S\n0.997398 0.066103 0.069672 S\n0.616965 0.050959 0.286890 S\n0.797401 0.723216 0.440371 S\n0.383035 0.949041 0.713110 S\n0.268796 0.063420 0.328823 S\n0.066103 0.997398 0.569672 S\n0.002602 0.933897 0.930328 S\n0.272584 0.422829 0.296970 S\n0.422829 0.272584 0.796970 S\n0.275259 0.545145 0.017721 S\n0.050959 0.616965 0.786890 S\n0.936580 0.731204 0.171177 S\n0.724741 0.454855 0.982279 S\n0.454855 0.724741 0.482279 S\n",
"nsites": 44,
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"Re",
"S"
],
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"volume": 1041.3163960448653,
"volume_molar": 14.252167983359286,
"formula_full": "Rb8 Re12 S24",
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"formula_anonymous": "A2B3C6",
"energy": -302.85883329,
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"spacegroup": 15
},
{
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}