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{
"id": "mp-1185907",
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"structure_string": "Mg2 Ni6\n1.0\n2.601902 -4.506627 0.000000\n2.601902 4.506627 0.000000\n0.000000 0.000000 4.161534\nMg Ni\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.159731 0.319462 0.250000 Ni\n0.159731 0.840269 0.250000 Ni\n0.680538 0.840269 0.250000 Ni\n0.319462 0.159731 0.750000 Ni\n0.840269 0.159731 0.750000 Ni\n0.840269 0.680538 0.750000 Ni\n",
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{
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"structure_string": "Cd40 Ni8\n1.0\n6.982198 -7.149759 0.000000\n6.982198 7.149759 0.000000\n0.000000 0.000000 10.011898\nCd Ni\n40 8\ndirect\n0.862725 0.496627 0.499092 Cd\n0.503373 0.137275 0.499092 Cd\n0.500000 0.500000 0.860187 Cd\n0.137275 0.503373 0.499092 Cd\n0.496627 0.862725 0.499092 Cd\n0.500000 0.500000 0.139749 Cd\n0.302422 0.697578 0.007034 Cd\n0.054255 0.725119 0.251061 Cd\n0.274881 0.945745 0.251061 Cd\n0.697578 0.302422 0.007034 Cd\n0.945745 0.274881 0.251061 Cd\n0.725119 0.054255 0.251061 Cd\n0.798544 0.798544 0.949344 Cd\n0.005275 0.748230 0.739606 Cd\n0.748230 0.005275 0.739606 Cd\n0.201456 0.201456 0.949344 Cd\n0.994725 0.251770 0.739606 Cd\n0.251770 0.994725 0.739606 Cd\n0.643459 0.356541 0.652738 Cd\n0.356541 0.643459 0.652738 Cd\n0.345783 0.345783 0.359733 Cd\n0.654217 0.654217 0.359733 Cd\n0.829550 0.170450 0.509561 Cd\n0.490159 0.161936 0.830532 Cd\n0.838064 0.509841 0.830532 Cd\n0.170450 0.829550 0.509561 Cd\n0.509841 0.838064 0.830532 Cd\n0.161936 0.490159 0.830532 Cd\n0.133967 0.133967 0.458702 Cd\n0.456558 0.169196 0.149686 Cd\n0.169196 0.456558 0.149686 Cd\n0.866033 0.866033 0.458702 Cd\n0.543442 0.830804 0.149686 Cd\n0.830804 0.543442 0.149686 Cd\n0.343901 0.656099 0.333383 Cd\n0.656099 0.343901 0.333383 Cd\n0.677572 0.677572 0.656022 Cd\n0.322428 0.322428 0.656022 Cd\n0.900128 0.099872 0.997706 Cd\n0.099872 0.900128 0.997706 Cd\n0.185366 0.185366 0.204476 Ni\n0.814634 0.814634 0.204476 Ni\n0.360878 0.976434 0.992412 Ni\n0.023566 0.639122 0.992412 Ni\n0.000000 0.000000 0.246008 Ni\n0.639122 0.023566 0.992412 Ni\n0.976434 0.360878 0.992412 Ni\n0.000000 0.000000 0.647103 Ni\n",
"nsites": 48,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-Ni",
"density": 8.249444741666638,
"density_atomic": 0.048018795482994175,
"volume": 999.608580706677,
"volume_molar": 12.541215787332145,
"formula_full": "Cd40 Ni8",
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"updated_at": "2021-11-28T01:35:32.380000Z",
"spacegroup": 35
},
{
"id": "mp-28944",
"created_at": "2022-09-04T14:42:06.082754Z",
"structure_string": "Bi2 Te2 Cl2\n1.0\n2.151496 -3.726501 0.000000\n2.151496 3.726501 0.000000\n0.000000 0.000000 14.141645\nBi Te Cl\n2 2 2\ndirect\n0.333333 0.666667 0.136471 Bi\n0.666667 0.333333 0.636471 Bi\n0.666667 0.333333 0.261304 Te\n0.333333 0.666667 0.761304 Te\n0.000000 0.000000 0.020324 Cl\n0.000000 0.000000 0.520324 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Te",
"Cl"
],
"chemical_system": "Bi-Cl-Te",
"density": 5.448655034760901,
"density_atomic": 0.026459372397762266,
"volume": 226.76274817869205,
"volume_molar": 22.759953144275283,
"formula_full": "Bi2 Te2 Cl2",
"formula_reduced": "BiTeCl",
"formula_anonymous": "ABC",
"energy": -23.41763474,
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"updated_at": "2021-11-28T01:35:33.138000Z",
"spacegroup": 186
},
{
"id": "mp-1194770",
"created_at": "2022-09-04T14:42:06.084211Z",
"structure_string": "K14 Fe8 Te16\n1.0\n12.233078 0.000000 0.000000\n0.000000 12.233078 0.000000\n0.000000 0.000000 8.697766\nK Fe Te\n14 8 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.958164 K\n0.500000 0.000000 0.458164 K\n0.000000 0.500000 0.541836 K\n0.000000 0.500000 0.041836 K\n0.758246 0.241754 0.000000 K\n0.758246 0.758246 0.000000 K\n0.241754 0.241754 0.000000 K\n0.241754 0.758246 0.000000 K\n0.741754 0.258246 0.500000 K\n0.741754 0.741754 0.500000 K\n0.258246 0.258246 0.500000 K\n0.258246 0.741754 0.500000 K\n0.500000 0.395220 0.893969 Fe\n0.500000 0.604780 0.893969 Fe\n0.895220 0.000000 0.393969 Fe\n0.104780 0.000000 0.393969 Fe\n0.000000 0.104780 0.606031 Fe\n0.000000 0.895220 0.606031 Fe\n0.604780 0.500000 0.106031 Fe\n0.395220 0.500000 0.106031 Fe\n0.500000 0.318752 0.174767 Te\n0.500000 0.681248 0.174767 Te\n0.818752 0.000000 0.674767 Te\n0.181248 0.000000 0.674767 Te\n0.000000 0.181248 0.325233 Te\n0.000000 0.818752 0.325233 Te\n0.681248 0.500000 0.825233 Te\n0.318752 0.500000 0.825233 Te\n0.500000 0.772913 0.713785 Te\n0.500000 0.227087 0.713785 Te\n0.272913 0.000000 0.213785 Te\n0.727087 0.000000 0.213785 Te\n0.000000 0.727087 0.786215 Te\n0.000000 0.272913 0.786215 Te\n0.227087 0.500000 0.286215 Te\n0.772913 0.500000 0.286215 Te\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Fe",
"Te"
],
"chemical_system": "Fe-K-Te",
"density": 3.8728789031471798,
"density_atomic": 0.029194724908948713,
"volume": 1301.605002907642,
"volume_molar": 20.627496161657973,
"formula_full": "K14 Fe8 Te16",
"formula_reduced": "K7(FeTe2)4",
"formula_anonymous": "A4B7C8",
"energy": -164.17566315000005,
"energy_per_atom": -4.320412188157896,
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"updated_at": "2021-11-28T01:35:36.142000Z",
"spacegroup": 137
},
{
"id": "mp-675446",
"created_at": "2022-09-04T14:42:06.094560Z",
"structure_string": "Na2 Ru2 O4\n1.0\n3.257260 0.000000 0.000000\n-0.002441 5.061005 0.000000\n-0.145630 -1.374795 5.521443\nNa Ru O\n2 2 4\ndirect\n0.597684 0.859167 0.990458 Na\n0.094346 0.360462 0.984342 Na\n0.076619 0.540842 0.500193 Ru\n0.575971 0.014553 0.508059 Ru\n0.584760 0.431299 0.690142 O\n0.085147 0.940017 0.715975 O\n0.067828 0.124209 0.318372 O\n0.568896 0.612898 0.291555 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Na-O-Ru",
"density": 5.6940978843646315,
"density_atomic": 0.08789176815068167,
"volume": 91.0210383557741,
"volume_molar": 6.851768813747882,
"formula_full": "Na2 Ru2 O4",
"formula_reduced": "NaRuO2",
"formula_anonymous": "ABC2",
"energy": -52.09848538,
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"spacegroup": 1
},
{
"id": "mp-1218582",
"created_at": "2022-09-04T14:42:06.514328Z",
"structure_string": "Sr2 Y1 Cu3 Pb2 O8\n1.0\n3.834248 0.000000 0.000000\n0.000000 3.863036 0.000000\n0.000000 0.371056 15.966447\nSr Y Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.990489 0.221295 Sr\n0.000000 0.009511 0.778705 Sr\n0.000000 0.000000 0.000000 Y\n0.500000 0.498410 0.104406 Cu\n0.500000 0.501590 0.895594 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.495972 0.388940 Pb\n0.500000 0.504028 0.611060 Pb\n0.500000 0.488379 0.251492 O\n0.500000 0.511621 0.748508 O\n0.000000 0.497348 0.091670 O\n0.500000 0.000182 0.907712 O\n0.000000 0.502652 0.908330 O\n0.500000 0.999818 0.092288 O\n0.000000 0.899560 0.385623 O\n0.000000 0.100440 0.614377 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-O-Pb-Sr-Y",
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"density_atomic": 0.06765544327187559,
"volume": 236.49242730852393,
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"formula_full": "Sr2 Y1 Cu3 Pb2 O8",
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"spacegroup": 10
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{
"id": "mp-1076429",
"created_at": "2022-09-04T14:42:06.453208Z",
"structure_string": "Ba2 Sr6 Co5 Cu3 O24\n1.0\n7.900002 0.000000 0.000000\n0.000000 7.770228 0.000000\n0.000000 0.009221 7.890937\nBa Sr Co Cu O\n2 6 5 3 24\ndirect\n0.248048 0.751631 0.250168 Ba\n0.248048 0.248369 0.749832 Ba\n0.753951 0.752017 0.250097 Sr\n0.753420 0.750902 0.749844 Sr\n0.245507 0.750698 0.749799 Sr\n0.753420 0.249098 0.250156 Sr\n0.753951 0.247983 0.749903 Sr\n0.245507 0.249302 0.250201 Sr\n0.506768 0.000000 0.500000 Co\n0.997167 0.500000 0.000000 Co\n0.997846 0.500000 0.500000 Co\n0.502062 0.500000 0.000000 Co\n0.502783 0.500000 0.500000 Co\n0.999028 0.000000 0.000000 Cu\n0.000649 0.000000 0.500000 Cu\n0.501472 0.000000 0.000000 Cu\n0.994594 0.739033 0.996933 O\n0.995326 0.739798 0.502964 O\n0.505827 0.734235 0.996761 O\n0.505550 0.767051 0.500195 O\n0.994594 0.260967 0.003067 O\n0.995326 0.260202 0.497036 O\n0.505827 0.265765 0.003239 O\n0.505550 0.232949 0.499805 O\n0.750244 0.000000 0.000000 O\n0.754387 0.000000 0.500000 O\n0.249975 0.000000 0.000000 O\n0.247189 0.000000 0.500000 O\n0.748241 0.500000 0.000000 O\n0.750012 0.500000 0.500000 O\n0.251321 0.500000 0.000000 O\n0.250580 0.500000 0.500000 O\n0.988673 0.006177 0.249461 O\n0.988673 0.993823 0.750539 O\n0.507610 0.004708 0.248134 O\n0.507610 0.995292 0.751866 O\n0.991478 0.498995 0.250643 O\n0.991478 0.501005 0.749357 O\n0.505153 0.497653 0.271185 O\n0.505153 0.502347 0.728815 O\n",
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"formula_full": "Ba2 Sr6 Co5 Cu3 O24",
"formula_reduced": "Ba2Sr6Co5(CuO8)3",
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"energy": -255.02212342,
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{
"id": "mp-759051",
"created_at": "2022-09-04T14:42:06.454574Z",
"structure_string": "Li2 Fe1 Co9 O20\n1.0\n4.934875 0.000000 0.000000\n-2.443604 7.099563 0.000000\n-0.814341 -1.321560 9.899751\nLi Fe Co O\n2 1 9 20\ndirect\n0.800360 0.347847 0.246311 Li\n0.199640 0.652153 0.753689 Li\n0.000000 0.000000 0.500000 Fe\n0.200922 0.900921 0.005279 Co\n0.602906 0.203105 0.504647 Co\n0.799078 0.099079 0.994721 Co\n0.399676 0.300016 0.995219 Co\n0.201275 0.402443 0.499716 Co\n0.798725 0.597557 0.500284 Co\n0.000000 0.500000 0.000000 Co\n0.397094 0.796895 0.495353 Co\n0.600324 0.699984 0.004781 Co\n0.890504 0.919500 0.096252 O\n0.330651 0.982946 0.402300 O\n0.669349 0.017054 0.597700 O\n0.499576 0.874848 0.904058 O\n0.109496 0.080500 0.903748 O\n0.304616 0.233774 0.598097 O\n0.500424 0.125152 0.095942 O\n0.903318 0.197800 0.399245 O\n0.514771 0.383327 0.403427 O\n0.707184 0.281311 0.902505 O\n0.901870 0.425052 0.600073 O\n0.083979 0.313458 0.094012 O\n0.687578 0.511922 0.097338 O\n0.098130 0.574948 0.399927 O\n0.485229 0.616673 0.596573 O\n0.312422 0.488078 0.902662 O\n0.096682 0.802200 0.600755 O\n0.916021 0.686542 0.905988 O\n0.292816 0.718689 0.097495 O\n0.695384 0.766226 0.401903 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.405128437875682,
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"volume": 346.8422901717535,
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"formula_full": "Li2 Fe1 Co9 O20",
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{
"id": "mp-1221090",
"created_at": "2022-09-04T14:42:06.458660Z",
"structure_string": "Na2 Ca2 Mg4 F14\n1.0\n-3.613066 3.736821 5.187607\n3.613066 -3.736821 5.187607\n3.613066 3.736821 -5.187607\nNa Ca Mg F\n2 2 4 14\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.821834 0.071834 0.750000 F\n0.418396 0.668396 0.750000 F\n0.825418 0.668469 0.738357 F\n0.430112 0.087061 0.761643 F\n0.825418 0.087061 0.156949 F\n0.430112 0.668469 0.343051 F\n0.178166 0.928166 0.250000 F\n0.581604 0.331604 0.250000 F\n0.174582 0.331531 0.261643 F\n0.569888 0.912939 0.238357 F\n0.174582 0.912939 0.843051 F\n0.569888 0.331531 0.656949 F\n0.868607 0.618607 0.250000 F\n0.131393 0.381393 0.750000 F\n",
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{
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"structure_string": "Li12 Co12 P12 O48\n1.0\n7.521903 0.000000 0.000000\n0.000000 8.495330 0.000000\n0.000000 8.415293 14.635380\nLi Co P O\n12 12 12 48\ndirect\n0.664297 0.663365 0.405367 Li\n0.825577 0.314817 0.759960 Li\n0.664502 0.012942 0.083819 Li\n0.164502 0.987058 0.416181 Li\n0.325577 0.685183 0.740040 Li\n0.164297 0.336635 0.094633 Li\n0.835703 0.663365 0.905367 Li\n0.674423 0.314817 0.259960 Li\n0.835498 0.012942 0.583819 Li\n0.335498 0.987058 0.916181 Li\n0.174423 0.685183 0.240040 Li\n0.335703 0.336635 0.594633 Li\n0.951897 0.316962 0.925981 Co\n0.040598 0.654382 0.585702 Co\n0.407857 0.002939 0.251874 Co\n0.907857 0.997061 0.248126 Co\n0.540598 0.345618 0.914298 Co\n0.451897 0.683038 0.574019 Co\n0.548103 0.316962 0.425981 Co\n0.459402 0.654382 0.085702 Co\n0.092143 0.002939 0.751874 Co\n0.592143 0.997061 0.748126 Co\n0.959402 0.345618 0.414298 Co\n0.048103 0.683038 0.074019 Co\n0.261352 0.638569 0.412385 P\n0.225580 0.324482 0.771409 P\n0.261732 0.038936 0.069671 P\n0.761732 0.961064 0.430329 P\n0.725580 0.675518 0.728591 P\n0.761352 0.361431 0.087615 P\n0.238648 0.638569 0.912385 P\n0.274420 0.324482 0.271409 P\n0.238268 0.038936 0.569671 P\n0.738268 0.961064 0.930329 P\n0.774420 0.675518 0.228591 P\n0.738648 0.361431 0.587615 P\n0.438636 0.567941 0.395814 O\n0.892726 0.422367 0.626417 O\n0.766074 0.103551 0.961675 O\n0.381525 0.261463 0.839726 O\n0.237418 0.579966 0.515715 O\n0.764714 0.782382 0.282586 O\n0.271011 0.930968 0.176837 O\n0.048244 0.272464 0.825048 O\n0.441415 0.139706 0.034472 O\n0.230805 0.529741 0.697232 O\n0.110906 0.180837 0.038930 O\n0.265970 0.851818 0.360064 O\n0.730805 0.470259 0.802768 O\n0.765970 0.148182 0.139936 O\n0.610906 0.819163 0.461070 O\n0.941415 0.860294 0.465528 O\n0.548244 0.727536 0.674952 O\n0.771011 0.069032 0.323163 O\n0.737418 0.420034 0.984285 O\n0.881525 0.738537 0.660274 O\n0.264714 0.217618 0.217414 O\n0.266074 0.896449 0.538325 O\n0.392726 0.577633 0.873583 O\n0.938636 0.432059 0.104186 O\n0.061364 0.567941 0.895814 O\n0.607274 0.422367 0.126417 O\n0.733926 0.103551 0.461675 O\n0.735286 0.782382 0.782586 O\n0.118475 0.261463 0.339726 O\n0.262582 0.579966 0.015715 O\n0.228989 0.930968 0.676837 O\n0.451756 0.272464 0.325048 O\n0.058585 0.139706 0.534472 O\n0.389094 0.180837 0.538930 O\n0.234030 0.851818 0.860064 O\n0.269195 0.529741 0.197232 O\n0.734030 0.148182 0.639936 O\n0.889094 0.819163 0.961070 O\n0.769195 0.470259 0.302768 O\n0.558585 0.860294 0.965528 O\n0.951756 0.727536 0.174952 O\n0.728989 0.069032 0.823163 O\n0.235286 0.217618 0.717414 O\n0.762582 0.420034 0.484285 O\n0.618475 0.738537 0.160274 O\n0.233926 0.896449 0.038325 O\n0.107274 0.577633 0.373583 O\n0.561364 0.432059 0.604186 O\n",
"nsites": 84,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.427105130293084,
"density_atomic": 0.08981881079097961,
"volume": 935.2161229954295,
"volume_molar": 6.7047656353570835,
"formula_full": "Li12 Co12 P12 O48",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"formation_energy": null,
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"energy_uncorrected": -553.67159618,
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"is_magnetic": true,
"total_magnetization": 36.053913,
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"updated_at": "2021-11-28T01:35:36.412000Z",
"spacegroup": 14
},
{
"id": "mp-1213015",
"created_at": "2022-09-04T14:42:06.468128Z",
"structure_string": "Dy4 Mn4 Cr4 O20\n1.0\n0.000000 0.000000 5.835306\n7.239857 0.000000 0.000000\n0.000000 8.655889 0.000000\nDy Mn Cr O\n4 4 4 20\ndirect\n0.500000 0.362905 0.326397 Dy\n0.500000 0.637095 0.673603 Dy\n0.500000 0.137095 0.826397 Dy\n0.500000 0.862905 0.173603 Dy\n0.000000 0.092300 0.150028 Mn\n0.000000 0.907700 0.849972 Mn\n0.000000 0.407700 0.650028 Mn\n0.000000 0.592300 0.349972 Mn\n0.248878 0.000000 0.500000 Cr\n0.751122 0.000000 0.500000 Cr\n0.751122 0.500000 0.000000 Cr\n0.248878 0.500000 0.000000 Cr\n0.500000 0.330457 0.054307 O\n0.500000 0.669543 0.945693 O\n0.500000 0.169543 0.554307 O\n0.500000 0.830457 0.445693 O\n0.259702 0.107492 0.289119 O\n0.740298 0.892508 0.710881 O\n0.259702 0.892508 0.710881 O\n0.740298 0.392508 0.789119 O\n0.740298 0.107492 0.289119 O\n0.259702 0.607492 0.210881 O\n0.740298 0.607492 0.210881 O\n0.259702 0.392508 0.789119 O\n0.224692 0.000000 0.000000 O\n0.775308 0.000000 0.000000 O\n0.775308 0.500000 0.500000 O\n0.224692 0.500000 0.500000 O\n0.000000 0.352248 0.077682 O\n0.000000 0.647752 0.922318 O\n0.000000 0.147752 0.577682 O\n0.000000 0.852248 0.422318 O\n",
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"Cr",
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],
"chemical_system": "Cr-Dy-Mn-O",
"density": 6.3469546935167775,
"density_atomic": 0.0875073790572606,
"volume": 365.6834468675007,
"volume_molar": 6.88186622074397,
"formula_full": "Dy4 Mn4 Cr4 O20",
"formula_reduced": "DyMnCrO5",
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"spacegroup": 55
},
{
"id": "mp-867349",
"created_at": "2022-09-04T14:42:06.469152Z",
"structure_string": "Dy2 Mg1 Tl1\n1.0\n0.000000 3.776874 3.776874\n3.776874 0.000000 3.776874\n3.776874 3.776874 0.000000\nDy Mg Tl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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],
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"updated_at": "2021-11-28T01:35:33.794000Z",
"spacegroup": 225
}
]
}