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{
"id": "mp-1159",
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"structure_string": "Zr4 Fe2\n1.0\n-3.138802 3.138802 2.868279\n3.138802 -3.138802 2.868279\n3.138802 3.138802 -2.868279\nZr Fe\n4 2\ndirect\n0.678284 0.178284 0.856567 Zr\n0.321716 0.821716 0.143433 Zr\n0.821716 0.678284 0.500000 Zr\n0.178284 0.321716 0.500000 Zr\n0.750000 0.750000 0.000000 Fe\n0.250000 0.250000 0.000000 Fe\n",
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{
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"density": 5.681752922158902,
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"volume": 307.57870131850194,
"volume_molar": 14.248324877830894,
"formula_full": "Zr4 Fe1 Se8",
"formula_reduced": "Zr4FeSe8",
"formula_anonymous": "AB4C8",
"energy": -89.68726411,
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"updated_at": "2021-11-28T01:34:51.543000Z",
"spacegroup": 12
},
{
"id": "mp-1215366",
"created_at": "2022-09-04T14:46:33.908437Z",
"structure_string": "Zr4 Fe1 Ni1\n1.0\n-3.185762 3.185762 2.747586\n3.185762 -3.185762 2.747586\n3.185762 3.185762 -2.747586\nZr Fe Ni\n4 1 1\ndirect\n0.919975 0.419975 0.839950 Zr\n0.580025 0.080025 0.160050 Zr\n0.080025 0.919975 0.500000 Zr\n0.419975 0.580025 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 6,
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"elements": [
"Zr",
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],
"chemical_system": "Fe-Ni-Zr",
"density": 7.137405118353338,
"density_atomic": 0.053791457140399714,
"volume": 111.54187521523265,
"volume_molar": 11.19534788634144,
"formula_full": "Zr4 Fe1 Ni1",
"formula_reduced": "Zr4FeNi",
"formula_anonymous": "ABC4",
"energy": -49.72189863,
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"updated_at": "2021-11-28T01:37:30.349000Z",
"spacegroup": 97
},
{
"id": "mp-1215368",
"created_at": "2022-09-04T14:43:05.951065Z",
"structure_string": "Zr4 Fe1 Co1\n1.0\n-3.144305 3.144305 2.830239\n3.144305 -3.144305 2.830239\n3.144305 3.144305 -2.830239\nZr Fe Co\n4 1 1\ndirect\n0.927640 0.427640 0.855279 Zr\n0.572360 0.072360 0.144721 Zr\n0.072360 0.927640 0.500000 Zr\n0.427640 0.572360 0.500000 Zr\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.116443697866999,
"density_atomic": 0.053606668176903086,
"volume": 111.92637416300299,
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"formula_full": "Zr4 Fe1 Co1",
"formula_reduced": "Zr4FeCo",
"formula_anonymous": "ABC4",
"energy": -50.96012510999999,
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"energy_uncorrected": -50.96012510999999,
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"updated_at": "2021-11-28T01:35:56.017000Z",
"spacegroup": 97
},
{
"id": "mp-1105223",
"created_at": "2022-09-04T14:39:11.724286Z",
"structure_string": "Zr4 F16\n1.0\n5.706325 0.000000 0.000000\n0.000000 5.659330 0.000000\n0.000000 2.220260 7.788401\nZr F\n4 16\ndirect\n0.667443 0.211527 0.330141 Zr\n0.167443 0.788473 0.169859 Zr\n0.332557 0.788473 0.669859 Zr\n0.832557 0.211527 0.830141 Zr\n0.656270 0.858926 0.520973 F\n0.156270 0.141074 0.979027 F\n0.343730 0.141074 0.479027 F\n0.843730 0.858926 0.020973 F\n0.459532 0.995883 0.207985 F\n0.959532 0.004117 0.292015 F\n0.540468 0.004117 0.792015 F\n0.040468 0.995883 0.707985 F\n0.459301 0.516914 0.234316 F\n0.959301 0.483086 0.265684 F\n0.540699 0.483086 0.765684 F\n0.040699 0.516914 0.734316 F\n0.758237 0.314396 0.547373 F\n0.258237 0.685604 0.952627 F\n0.241763 0.685604 0.452627 F\n0.741763 0.314396 0.047373 F\n",
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"elements": [
"Zr",
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"chemical_system": "F-Zr",
"density": 4.415920868044521,
"density_atomic": 0.07951703357164411,
"volume": 251.51843701488417,
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"formula_full": "Zr4 F16",
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"formula_anonymous": "AB4",
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"band_gap": 5.3453,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.809000Z",
"spacegroup": 14
},
{
"id": "mp-1178639",
"created_at": "2022-09-04T14:40:39.960932Z",
"structure_string": "Zr4 Cu6 O32 F28\n1.0\n10.532673 0.000000 0.000000\n0.000000 9.344370 0.000000\n0.000000 1.318080 10.358973\nZr Cu O F\n4 6 32 28\ndirect\n0.968669 0.826072 0.953507 Zr\n0.468669 0.173928 0.546493 Zr\n0.031331 0.173928 0.046493 Zr\n0.531331 0.826072 0.453507 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.390312 0.557170 0.662172 Cu\n0.890312 0.442830 0.837828 Cu\n0.609688 0.442830 0.337828 Cu\n0.109688 0.557170 0.162172 Cu\n0.640099 0.019524 0.121221 O\n0.140099 0.980476 0.378779 O\n0.359901 0.980476 0.878779 O\n0.859901 0.019524 0.621221 O\n0.884728 0.857700 0.415718 O\n0.384728 0.142300 0.084282 O\n0.115272 0.142300 0.584282 O\n0.615272 0.857700 0.915718 O\n0.943681 0.170576 0.395874 O\n0.443681 0.829424 0.104126 O\n0.056319 0.829424 0.604126 O\n0.556319 0.170576 0.895874 O\n0.450903 0.322175 0.041845 O\n0.950903 0.677825 0.458155 O\n0.549097 0.677825 0.958155 O\n0.049097 0.322175 0.541845 O\n0.618392 0.475209 0.730768 O\n0.118392 0.524791 0.769232 O\n0.381608 0.524791 0.269232 O\n0.881608 0.475209 0.230768 O\n0.206212 0.442229 0.753416 O\n0.706212 0.557771 0.746584 O\n0.793788 0.557771 0.246584 O\n0.293788 0.442229 0.253416 O\n0.368995 0.652587 0.791337 O\n0.868995 0.347413 0.708663 O\n0.631005 0.347413 0.208663 O\n0.131005 0.652587 0.291337 O\n0.371287 0.411933 0.005737 O\n0.871287 0.588067 0.494263 O\n0.628713 0.588067 0.994263 O\n0.128713 0.411933 0.505737 O\n0.097017 0.849499 0.801055 F\n0.597017 0.150501 0.698945 F\n0.902983 0.150501 0.198945 F\n0.402983 0.849499 0.301055 F\n0.891440 0.030299 0.984061 F\n0.391440 0.969701 0.515939 F\n0.108560 0.969701 0.015939 F\n0.608560 0.030299 0.484061 F\n0.921826 0.606840 0.919000 F\n0.421826 0.393160 0.581000 F\n0.078174 0.393160 0.081000 F\n0.578174 0.606840 0.419000 F\n0.534725 0.761842 0.649537 F\n0.034725 0.238158 0.850463 F\n0.465275 0.238158 0.350463 F\n0.965275 0.761842 0.149537 F\n0.141671 0.680977 0.006609 F\n0.641671 0.319023 0.493391 F\n0.858329 0.319023 0.993391 F\n0.358329 0.680977 0.506609 F\n0.855234 0.867389 0.789605 F\n0.355234 0.132611 0.710395 F\n0.144766 0.132611 0.210395 F\n0.644766 0.867389 0.289605 F\n0.771459 0.789486 0.024571 F\n0.271459 0.210514 0.475429 F\n0.228541 0.210514 0.975429 F\n0.728541 0.789486 0.524571 F\n",
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"elements": [
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"density_atomic": 0.06865824708916149,
"volume": 1019.5424871406354,
"volume_molar": 8.771183383373423,
"formula_full": "Zr4 Cu6 O32 F28",
"formula_reduced": "Zr2Cu3(O8F7)2",
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"energy": -345.51349908000003,
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"updated_at": "2021-11-28T01:35:05.180000Z",
"spacegroup": 14
},
{
"id": "mp-1205226",
"created_at": "2022-09-04T14:48:07.087819Z",
"structure_string": "Zr4 Cu6 O32 F28\n1.0\n11.556217 0.000000 0.000000\n0.000000 9.976456 0.000000\n0.000000 0.171023 10.333410\nZr Cu O F\n4 6 32 28\ndirect\n0.048437 0.965610 0.162422 Zr\n0.548437 0.534390 0.837578 Zr\n0.951563 0.034390 0.837578 Zr\n0.451563 0.465610 0.162422 Zr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.619730 0.764872 0.546045 Cu\n0.119730 0.735128 0.453955 Cu\n0.380270 0.235128 0.453955 Cu\n0.880270 0.264872 0.546045 Cu\n0.406586 0.151389 0.974561 O\n0.906586 0.348611 0.025439 O\n0.593414 0.848611 0.025439 O\n0.093414 0.651389 0.974561 O\n0.091619 0.379351 0.068574 O\n0.591619 0.120649 0.931426 O\n0.908381 0.620649 0.931426 O\n0.408381 0.879351 0.068574 O\n0.070035 0.422104 0.746464 O\n0.570035 0.077896 0.253536 O\n0.929965 0.577896 0.253536 O\n0.429965 0.922104 0.746464 O\n0.489104 0.935709 0.648760 O\n0.989104 0.564291 0.351240 O\n0.510896 0.064291 0.351240 O\n0.010896 0.435709 0.648760 O\n0.395702 0.731186 0.462985 O\n0.895702 0.768814 0.537015 O\n0.604298 0.268814 0.537015 O\n0.104298 0.231186 0.462985 O\n0.838047 0.686327 0.598119 O\n0.338047 0.813673 0.401881 O\n0.161953 0.313673 0.401881 O\n0.661953 0.186327 0.598119 O\n0.663373 0.736511 0.373078 O\n0.163373 0.763489 0.626922 O\n0.336627 0.263489 0.626922 O\n0.836627 0.236511 0.373078 O\n0.682229 0.915472 0.501090 O\n0.182229 0.584528 0.498910 O\n0.317771 0.084528 0.498910 O\n0.817771 0.415472 0.501090 O\n0.930456 0.823815 0.173653 F\n0.430456 0.676185 0.826347 F\n0.069544 0.176185 0.826347 F\n0.569544 0.323815 0.173653 F\n0.091919 0.950277 0.968751 F\n0.591919 0.549723 0.031249 F\n0.908081 0.049723 0.031249 F\n0.408081 0.450277 0.968751 F\n0.060561 0.882452 0.369840 F\n0.560561 0.617548 0.630160 F\n0.939439 0.117548 0.630160 F\n0.439439 0.382452 0.369840 F\n0.472085 0.642082 0.234459 F\n0.972085 0.857918 0.765541 F\n0.527915 0.357918 0.765541 F\n0.027915 0.142082 0.234459 F\n0.816065 0.096570 0.362229 F\n0.316065 0.403430 0.637771 F\n0.183935 0.903430 0.637771 F\n0.683935 0.596570 0.362229 F\n0.146108 0.689680 0.094797 F\n0.646108 0.810320 0.905203 F\n0.853892 0.310320 0.905203 F\n0.353892 0.189680 0.094797 F\n0.215739 0.951406 0.194456 F\n0.715739 0.548594 0.805544 F\n0.784261 0.048594 0.805544 F\n0.284261 0.451406 0.194456 F\n",
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"formula_full": "Zr4 Cu6 O32 F28",
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"spacegroup": 14
},
{
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}