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{
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{
"id": "mp-16365",
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{
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"nsites": 8,
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"spacegroup": 139
},
{
"id": "mp-776176",
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"structure_string": "Li4 Ti3 V3 Cu2 O16\n1.0\n5.838295 0.000000 0.000000\n-2.836946 5.143304 0.000000\n-0.412396 -0.452412 9.792883\nLi Ti V Cu O\n4 3 3 2 16\ndirect\n0.321517 0.660972 0.103901 Li\n0.021766 0.021936 0.004801 Li\n0.020171 0.006653 0.503354 Li\n0.653597 0.322099 0.603994 Li\n0.192307 0.346615 0.780425 Ti\n0.155992 0.819181 0.779744 Ti\n0.343759 0.191363 0.279945 Ti\n0.669238 0.851444 0.794103 V\n0.850297 0.659064 0.292147 V\n0.818673 0.149836 0.284940 V\n0.333313 0.666864 0.506455 Cu\n0.667530 0.329098 0.005956 Cu\n0.155574 0.320002 0.392368 O\n0.007744 0.507473 0.682618 O\n0.341051 0.678735 0.895173 O\n0.991542 0.003399 0.686058 O\n0.997192 0.988694 0.187318 O\n0.173216 0.835369 0.395306 O\n0.462809 0.508675 0.663177 O\n0.469934 0.952178 0.669603 O\n0.331891 0.171055 0.894418 O\n0.705192 0.835220 0.388258 O\n0.513917 0.017369 0.182446 O\n0.497357 0.464833 0.167755 O\n0.673113 0.337169 0.396877 O\n0.843610 0.170433 0.896265 O\n0.946196 0.477309 0.165055 O\n0.841501 0.706661 0.889700 O\n",
"nsites": 28,
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"elements": [
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"V",
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],
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"density": 3.993895575238446,
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"volume": 294.0619248885321,
"volume_molar": 6.324579656554598,
"formula_full": "Li4 Ti3 V3 Cu2 O16",
"formula_reduced": "Li4Ti3V3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -216.59858158,
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"updated_at": "2021-11-28T01:34:45.623000Z",
"spacegroup": 1
},
{
"id": "mp-23039",
"created_at": "2022-09-04T14:40:04.193978Z",
"structure_string": "Er6 Mn1 Bi2\n1.0\n4.120363 -7.136677 0.000000\n4.120363 7.136677 0.000000\n0.000000 0.000000 4.257921\nEr Mn Bi\n6 1 2\ndirect\n0.232805 0.000000 0.000000 Er\n0.000000 0.610502 0.500000 Er\n0.389498 0.389498 0.500000 Er\n0.767195 0.767195 0.000000 Er\n0.000000 0.232805 0.000000 Er\n0.610502 0.000000 0.500000 Er\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.000000 Bi\n0.666667 0.333333 0.000000 Bi\n",
"nsites": 9,
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"elements": [
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"Mn",
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],
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"density": 9.790605765280194,
"density_atomic": 0.03594044038575731,
"volume": 250.4142938539666,
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"formula_full": "Er6 Mn1 Bi2",
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"updated_at": "2021-11-28T01:34:47.141000Z",
"spacegroup": 189
},
{
"id": "mp-1095851",
"created_at": "2022-09-04T14:40:04.197355Z",
"structure_string": "Y1 Mg1 Pd2\n1.0\n-5.072595 5.911230 8.363559\n5.072595 -5.911230 8.363559\n5.072595 5.911230 -8.363559\nY Mg Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.261640 0.261640 Pd\n0.000000 0.738360 0.738360 Pd\n",
"nsites": 4,
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"elements": [
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"Mg",
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"density": 0.5397284002061189,
"density_atomic": 0.00398750121256743,
"volume": 1003.134491192925,
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"formula_full": "Y1 Mg1 Pd2",
"formula_reduced": "YMgPd2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:07.731000Z",
"spacegroup": 71
},
{
"id": "mp-1021310",
"created_at": "2022-09-04T14:40:04.198131Z",
"structure_string": "Hf2 Mg12 Ti2\n1.0\n4.971553 0.000000 0.000000\n0.000000 6.265621 0.000000\n0.000000 0.000000 11.202676\nHf Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.179995 Hf\n0.500000 0.000000 0.679995 Hf\n0.000000 0.743360 0.080549 Mg\n0.000000 0.256640 0.080549 Mg\n0.000000 0.000000 0.332071 Mg\n0.500000 0.258653 0.420706 Mg\n0.500000 0.741347 0.420706 Mg\n0.500000 0.000000 0.166878 Mg\n0.000000 0.243360 0.580549 Mg\n0.000000 0.756640 0.580549 Mg\n0.000000 0.500000 0.832071 Mg\n0.500000 0.758653 0.920706 Mg\n0.500000 0.241347 0.920706 Mg\n0.500000 0.500000 0.666878 Mg\n0.000000 0.500000 0.318544 Ti\n0.000000 0.000000 0.818544 Ti\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ti"
],
"chemical_system": "Hf-Mg-Ti",
"density": 3.542112268597284,
"density_atomic": 0.045850282092791725,
"volume": 348.96186609319494,
"volume_molar": 13.134359234284322,
"formula_full": "Hf2 Mg12 Ti2",
"formula_reduced": "HfMg6Ti",
"formula_anonymous": "ABC6",
"energy": -52.67951385,
"energy_per_atom": -3.292469615625,
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"updated_at": "2021-11-28T01:34:46.221000Z",
"spacegroup": 38
},
{
"id": "mp-764782",
"created_at": "2022-09-04T14:40:04.222098Z",
"structure_string": "Na10 W2 O10\n1.0\n4.911247 3.222485 0.000000\n-4.911247 3.222485 0.000000\n0.000000 3.183930 9.806930\nNa W O\n10 2 10\ndirect\n0.722924 0.951248 0.582325 Na\n0.522825 0.778982 0.935348 Na\n0.597020 0.402980 0.750000 Na\n0.951248 0.722924 0.082325 Na\n0.778982 0.522825 0.435348 Na\n0.221018 0.477175 0.564652 Na\n0.048752 0.277076 0.917675 Na\n0.402980 0.597020 0.250000 Na\n0.477175 0.221018 0.064652 Na\n0.277076 0.048752 0.417675 Na\n0.143756 0.856244 0.750000 W\n0.856244 0.143756 0.250000 W\n0.831542 0.613908 0.888038 O\n0.983966 0.724396 0.609876 O\n0.613908 0.831542 0.388038 O\n0.724396 0.983966 0.109876 O\n0.338377 0.661623 0.750000 O\n0.661623 0.338377 0.250000 O\n0.275604 0.016034 0.890124 O\n0.386092 0.168458 0.611962 O\n0.016034 0.275604 0.390124 O\n0.168458 0.386092 0.111962 O\n",
"nsites": 22,
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"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 4.052537889117376,
"density_atomic": 0.07087236555501122,
"volume": 310.4171820386547,
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"formula_full": "Na10 W2 O10",
"formula_reduced": "Na5WO5",
"formula_anonymous": "AB5C5",
"energy": -129.79606733,
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"spacegroup": 15
},
{
"id": "mp-1228608",
"created_at": "2022-09-04T14:40:04.233278Z",
"structure_string": "Ba12 Pr4 Fe8 O30\n1.0\n10.349865 6.019253 0.000000\n-10.349865 6.019253 0.000000\n0.000000 0.045079 7.175407\nBa Pr Fe O\n12 4 8 30\ndirect\n0.823276 0.172408 0.334635 Ba\n0.826139 0.651346 0.335552 Ba\n0.347494 0.171800 0.336190 Ba\n0.172408 0.823276 0.834635 Ba\n0.171800 0.347494 0.836190 Ba\n0.651346 0.826139 0.835552 Ba\n0.001040 0.999989 0.496958 Ba\n0.999989 0.001040 0.996958 Ba\n0.521539 0.045518 0.670667 Ba\n0.045518 0.521539 0.170667 Ba\n0.668055 0.334689 0.021485 Ba\n0.334689 0.668055 0.521485 Ba\n0.520562 0.478559 0.663485 Pr\n0.955462 0.477755 0.668504 Pr\n0.478559 0.520562 0.163485 Pr\n0.477755 0.955462 0.168504 Pr\n0.818617 0.175306 0.833853 Fe\n0.816974 0.644527 0.829661 Fe\n0.358227 0.181397 0.842610 Fe\n0.175306 0.818617 0.333853 Fe\n0.181397 0.358227 0.342610 Fe\n0.644527 0.816974 0.329661 Fe\n0.662889 0.333230 0.474498 Fe\n0.333230 0.662889 0.974498 Fe\n0.090065 0.897563 0.227638 O\n0.098184 0.195576 0.233315 O\n0.809532 0.898278 0.229635 O\n0.897563 0.090065 0.727638 O\n0.898278 0.809532 0.729635 O\n0.195576 0.098184 0.733315 O\n0.758676 0.259177 0.658889 O\n0.746101 0.503347 0.654918 O\n0.496785 0.260833 0.660228 O\n0.259177 0.758676 0.158889 O\n0.260833 0.496785 0.160228 O\n0.503347 0.746101 0.154918 O\n0.064795 0.675947 0.490322 O\n0.334177 0.396868 0.473524 O\n0.605845 0.932521 0.450884 O\n0.068982 0.391052 0.491965 O\n0.326519 0.935691 0.455700 O\n0.603136 0.664547 0.467424 O\n0.935691 0.326519 0.955700 O\n0.664547 0.603136 0.967424 O\n0.391052 0.068982 0.991965 O\n0.932521 0.605845 0.950884 O\n0.675947 0.064795 0.990322 O\n0.396868 0.334177 0.973524 O\n0.581492 0.418154 0.330593 O\n0.584386 0.174047 0.321358 O\n0.825010 0.415918 0.340520 O\n0.418154 0.581492 0.830593 O\n0.415918 0.825010 0.840520 O\n0.174047 0.584386 0.821358 O\n",
"nsites": 54,
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"elements": [
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"Fe",
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],
"chemical_system": "Ba-Fe-O-Pr",
"density": 5.828935708853253,
"density_atomic": 0.06040041759976134,
"volume": 894.0335538377697,
"volume_molar": 9.970362787729792,
"formula_full": "Ba12 Pr4 Fe8 O30",
"formula_reduced": "Ba6Pr2Fe4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -402.86029114,
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"updated_at": "2021-11-28T01:34:46.423000Z",
"spacegroup": 9
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{
"id": "mp-863408",
"created_at": "2022-09-04T14:40:04.236377Z",
"structure_string": "Li12 Si12 Bi12 O48\n1.0\n7.023350 0.000000 0.000000\n0.000000 9.550094 0.000000\n0.000000 9.399349 16.731104\nLi Si Bi O\n12 12 12 48\ndirect\n0.999972 0.682462 0.080514 Li\n0.011595 0.329393 0.415546 Li\n0.149862 0.999533 0.748253 Li\n0.649862 0.000467 0.751747 Li\n0.511595 0.670607 0.084454 Li\n0.499972 0.317538 0.419486 Li\n0.500028 0.682462 0.580514 Li\n0.488405 0.329393 0.915546 Li\n0.350138 0.999533 0.248253 Li\n0.850138 0.000467 0.251747 Li\n0.988405 0.670607 0.584454 Li\n0.000028 0.317538 0.919486 Li\n0.753170 0.358757 0.592227 Si\n0.744398 0.681741 0.235539 Si\n0.751422 0.969880 0.927300 Si\n0.251422 0.030120 0.572700 Si\n0.244398 0.318259 0.264461 Si\n0.253170 0.641243 0.907773 Si\n0.746830 0.358757 0.092227 Si\n0.755602 0.681741 0.735539 Si\n0.748578 0.969880 0.427300 Si\n0.248578 0.030120 0.072700 Si\n0.255602 0.318259 0.764461 Si\n0.246830 0.641243 0.407773 Si\n0.256916 0.380715 0.594999 Bi\n0.246405 0.690809 0.219200 Bi\n0.255590 0.924543 0.935003 Bi\n0.755590 0.075457 0.564997 Bi\n0.746405 0.309191 0.280800 Bi\n0.756916 0.619285 0.905001 Bi\n0.243084 0.380715 0.094999 Bi\n0.253595 0.690809 0.719200 Bi\n0.244410 0.924543 0.435003 Bi\n0.744410 0.075457 0.064997 Bi\n0.753595 0.309191 0.780800 Bi\n0.743084 0.619285 0.405001 Bi\n0.433711 0.541596 0.404155 O\n0.059829 0.547926 0.400024 O\n0.229426 0.858605 0.068304 O\n0.558838 0.695526 0.180767 O\n0.757068 0.347084 0.506938 O\n0.932127 0.706062 0.179864 O\n0.259706 0.195438 0.727317 O\n0.725514 0.046258 0.830395 O\n0.568739 0.858931 0.976836 O\n0.437798 0.147891 0.537995 O\n0.744383 0.504285 0.322229 O\n0.751054 0.167238 0.657766 O\n0.244383 0.495715 0.177771 O\n0.251054 0.832762 0.842234 O\n0.937798 0.852109 0.962005 O\n0.068739 0.141069 0.523164 O\n0.225514 0.953742 0.669605 O\n0.432127 0.293938 0.320136 O\n0.759706 0.804562 0.772683 O\n0.257068 0.652916 0.993062 O\n0.058838 0.304474 0.319233 O\n0.729426 0.141395 0.431696 O\n0.559829 0.452074 0.099976 O\n0.933711 0.458404 0.095845 O\n0.066289 0.541596 0.904155 O\n0.440171 0.547926 0.900024 O\n0.270574 0.858605 0.568304 O\n0.941162 0.695526 0.680767 O\n0.742932 0.347084 0.006938 O\n0.240294 0.195438 0.227317 O\n0.567873 0.706062 0.679864 O\n0.774486 0.046258 0.330395 O\n0.931261 0.858931 0.476836 O\n0.062202 0.147891 0.037995 O\n0.748946 0.167238 0.157766 O\n0.755617 0.504285 0.822229 O\n0.248946 0.832762 0.342234 O\n0.255617 0.495715 0.677771 O\n0.562202 0.852109 0.462005 O\n0.431261 0.141069 0.023164 O\n0.274486 0.953742 0.169605 O\n0.740294 0.804562 0.272683 O\n0.067873 0.293938 0.820136 O\n0.242932 0.652916 0.493062 O\n0.441162 0.304474 0.819233 O\n0.770574 0.141395 0.931696 O\n0.940171 0.452074 0.599976 O\n0.566289 0.458404 0.595845 O\n",
"nsites": 84,
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"elements": [
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"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.469036837239105,
"density_atomic": 0.07485188290042057,
"volume": 1122.216258898252,
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"formula_full": "Li12 Si12 Bi12 O48",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -580.74913969,
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:40:04.201712Z",
"structure_string": "Sr2 Ce1 Pr1 Cu3 Pb2 O10\n1.0\n-3.874119 0.000000 0.000000\n-0.001385 -3.902929 0.000000\n1.855265 1.638488 18.796144\nSr Ce Pr Cu Pb O\n2 1 1 3 2 10\ndirect\n0.121794 0.130151 0.236388 Sr\n0.878644 0.869514 0.764619 Sr\n0.784642 0.782593 0.570686 Ce\n0.215114 0.216802 0.429471 Pr\n0.666090 0.668387 0.330622 Cu\n0.332925 0.331245 0.666952 Cu\n0.999555 0.999105 0.999180 Cu\n0.554082 0.546585 0.093746 Pb\n0.446031 0.453401 0.905739 Pb\n0.171409 0.674949 0.341891 O\n0.327613 0.827140 0.655844 O\n0.827500 0.326954 0.655379 O\n0.671286 0.172223 0.340839 O\n0.252704 0.749864 0.505895 O\n0.752280 0.252041 0.506397 O\n0.608508 0.619125 0.209072 O\n0.390651 0.380155 0.789059 O\n0.063008 0.146944 0.095651 O\n0.936165 0.852823 0.902570 O\n",
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"elements": [
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],
"chemical_system": "Ce-Cu-O-Pb-Pr-Sr",
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"density_atomic": 0.06685305064697433,
"volume": 284.2054299112214,
"volume_molar": 9.008026861482577,
"formula_full": "Sr2 Ce1 Pr1 Cu3 Pb2 O10",
"formula_reduced": "Sr2CePrCu3(PbO5)2",
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},
{
"id": "mp-977138",
"created_at": "2022-09-04T14:40:04.218215Z",
"structure_string": "Na1 Tc3\n1.0\n0.000000 3.112094 3.112094\n3.112094 0.000000 3.112094\n3.112094 3.112094 0.000000\nNa Tc\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n0.500000 0.500000 0.500000 Tc\n",
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"elements": [
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],
"chemical_system": "Na-Tc",
"density": 8.731849239527772,
"density_atomic": 0.0663547285493103,
"volume": 60.28206410380345,
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"formula_full": "Na1 Tc3",
"formula_reduced": "NaTc3",
"formula_anonymous": "AB3",
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"energy_uncorrected": -29.35869059,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:48.164000Z",
"spacegroup": 225
},
{
"id": "mp-777664",
"created_at": "2022-09-04T14:40:04.218912Z",
"structure_string": "Li4 Fe2 F8\n1.0\n3.257430 0.000000 0.000000\n0.000000 8.611521 0.000000\n0.000000 0.000000 8.629178\nLi Fe F\n4 2 8\ndirect\n0.000000 0.253763 0.979457 Li\n0.000000 0.229156 0.495946 Li\n0.000000 0.753763 0.020543 Li\n0.000000 0.729156 0.504054 Li\n0.500000 0.000220 0.249533 Fe\n0.500000 0.500220 0.750467 Fe\n0.000000 0.111747 0.135353 F\n0.500000 0.165682 0.420107 F\n0.500000 0.329291 0.916085 F\n0.000000 0.385115 0.638248 F\n0.000000 0.611747 0.864647 F\n0.500000 0.665682 0.579893 F\n0.500000 0.829291 0.083915 F\n0.000000 0.885115 0.361752 F\n",
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 1.9992895577966368,
"density_atomic": 0.057836719438001095,
"volume": 242.0607554515173,
"volume_molar": 10.412313870006962,
"formula_full": "Li4 Fe2 F8",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -79.82958416,
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"updated_at": "2021-11-28T01:34:46.600000Z",
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}
]
}