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{
"id": "mp-21040",
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{
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{
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{
"id": "mp-20892",
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"structure_string": "Zr4 Fe4 P4\n1.0\n3.761831 0.000000 0.000000\n0.000000 6.331533 0.000000\n0.000000 0.000000 7.088344\nZr Fe P\n4 4 4\ndirect\n0.250000 0.514854 0.685310 Zr\n0.750000 0.485146 0.314690 Zr\n0.250000 0.014854 0.814690 Zr\n0.750000 0.985146 0.185310 Zr\n0.750000 0.854089 0.561797 Fe\n0.250000 0.145911 0.438203 Fe\n0.750000 0.354089 0.938203 Fe\n0.250000 0.645911 0.061797 Fe\n0.250000 0.283538 0.111733 P\n0.750000 0.716462 0.888267 P\n0.250000 0.783538 0.388267 P\n0.750000 0.216462 0.611733 P\n",
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{
"id": "mp-767499",
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"structure_string": "Zr4 Fe4 P12 O48\n1.0\n8.834226 0.000000 0.000000\n0.000000 8.850224 0.000000\n0.000000 0.000000 12.370647\nZr Fe P O\n4 4 12 48\ndirect\n0.999969 0.025877 0.622772 Zr\n0.000031 0.974123 0.122772 Zr\n0.499969 0.474123 0.122772 Zr\n0.500031 0.525877 0.622772 Zr\n0.001246 0.467651 0.386191 Fe\n0.998754 0.532349 0.886191 Fe\n0.501246 0.032349 0.886191 Fe\n0.498754 0.967651 0.386191 Fe\n0.779537 0.741081 0.484844 P\n0.833490 0.865564 0.865109 P\n0.885732 0.590361 0.151358 P\n0.166510 0.134436 0.365109 P\n0.114268 0.409639 0.651358 P\n0.220463 0.258919 0.984844 P\n0.279537 0.758919 0.984844 P\n0.333490 0.634436 0.365109 P\n0.385732 0.909639 0.651358 P\n0.614268 0.090361 0.151358 P\n0.666510 0.365564 0.865109 P\n0.720463 0.241081 0.484844 P\n0.807535 0.147162 0.569943 O\n0.828734 0.330983 0.411286 O\n0.839576 0.380819 0.862380 O\n0.788900 0.075107 0.154403 O\n0.858056 0.635916 0.403408 O\n0.895366 0.842650 0.543394 O\n0.951224 0.539081 0.041538 O\n0.899613 0.922258 0.972914 O\n0.854669 0.693639 0.854521 O\n0.929951 0.755807 0.175851 O\n0.909121 0.951001 0.769747 O\n0.957006 0.475259 0.230034 O\n0.042994 0.524741 0.730034 O\n0.090879 0.048999 0.269747 O\n0.145331 0.306361 0.354521 O\n0.070049 0.244193 0.675851 O\n0.100387 0.077742 0.472914 O\n0.048776 0.460919 0.541538 O\n0.141944 0.364084 0.903408 O\n0.104634 0.157350 0.043394 O\n0.160424 0.619181 0.362380 O\n0.211100 0.924893 0.654403 O\n0.171266 0.669017 0.911286 O\n0.192465 0.852838 0.069943 O\n0.328734 0.169017 0.911286 O\n0.307535 0.352838 0.069943 O\n0.339576 0.119181 0.362380 O\n0.288900 0.424893 0.654403 O\n0.358056 0.864084 0.903408 O\n0.395366 0.657350 0.043394 O\n0.399613 0.577742 0.472914 O\n0.451224 0.960919 0.541538 O\n0.429951 0.744193 0.675851 O\n0.354669 0.806361 0.354521 O\n0.457006 0.024741 0.730034 O\n0.409121 0.548999 0.269747 O\n0.590879 0.451001 0.769747 O\n0.542994 0.975259 0.230034 O\n0.645331 0.193639 0.854521 O\n0.570049 0.255807 0.175851 O\n0.548776 0.039081 0.041538 O\n0.600387 0.422258 0.972914 O\n0.641944 0.135916 0.403408 O\n0.604634 0.342650 0.543394 O\n0.711100 0.575107 0.154403 O\n0.660424 0.880819 0.862380 O\n0.692465 0.647162 0.569943 O\n0.671266 0.830983 0.411286 O\n",
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{
"id": "mp-1246849",
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"structure_string": "Zr4 Fe4 N8\n1.0\n6.310089 0.000000 0.000000\n0.000000 7.201961 0.000000\n0.000000 0.000000 4.398092\nZr Fe N\n4 4 8\ndirect\n0.609032 0.372995 0.935250 Zr\n0.390968 0.627005 0.435250 Zr\n0.890968 0.872995 0.435250 Zr\n0.109032 0.127005 0.935250 Zr\n0.568016 0.867883 0.935250 Fe\n0.431984 0.132117 0.435250 Fe\n0.931984 0.367883 0.435250 Fe\n0.068016 0.632117 0.935250 Fe\n0.594985 0.382259 0.435251 N\n0.405015 0.617741 0.935251 N\n0.905015 0.882259 0.935251 N\n0.094985 0.117741 0.435251 N\n0.556288 0.879159 0.435248 N\n0.443712 0.120841 0.935248 N\n0.943712 0.379159 0.935248 N\n0.056288 0.620841 0.435248 N\n",
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{
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{
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"created_at": "2022-09-04T14:47:14.825877Z",
"structure_string": "Zr4 Fe48 Si8 B4\n1.0\n-5.730389 5.730389 5.730389\n5.730389 -5.730389 5.730389\n5.730389 5.730389 -5.730389\nZr Fe Si B\n4 48 8 4\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.254109 0.254109 0.491218 Fe\n0.000000 0.492355 0.233414 Fe\n0.499003 0.755996 0.000000 Fe\n0.492355 0.000000 0.233414 Fe\n0.769471 0.769471 0.000000 Fe\n0.500997 0.500997 0.256993 Fe\n0.244004 0.244004 0.743007 Fe\n0.499003 0.000000 0.755996 Fe\n0.762891 0.508782 0.762891 Fe\n0.741058 0.507645 0.507645 Fe\n0.743007 0.244004 0.244004 Fe\n0.500000 0.250000 0.750000 Fe\n0.250000 0.750000 0.500000 Fe\n0.492355 0.233414 0.000000 Fe\n0.500000 0.750000 0.250000 Fe\n0.766586 0.766586 0.258942 Fe\n0.507645 0.741058 0.507645 Fe\n0.237109 0.000000 0.745891 Fe\n0.000000 0.230529 0.230529 Fe\n0.233414 0.000000 0.492355 Fe\n0.500997 0.256993 0.500997 Fe\n0.237109 0.745891 0.000000 Fe\n0.230529 0.000000 0.230529 Fe\n0.507645 0.507645 0.741058 Fe\n0.750000 0.500000 0.250000 Fe\n0.491218 0.254109 0.254109 Fe\n0.254109 0.491218 0.254109 Fe\n0.258942 0.766586 0.766586 Fe\n0.745891 0.237109 0.000000 Fe\n0.508782 0.762891 0.762891 Fe\n0.745891 0.000000 0.237109 Fe\n0.769471 0.000000 0.769471 Fe\n0.000000 0.745891 0.237109 Fe\n0.766586 0.258942 0.766586 Fe\n0.755996 0.499003 0.000000 Fe\n0.762891 0.762891 0.508782 Fe\n0.000000 0.233414 0.492355 Fe\n0.250000 0.500000 0.750000 Fe\n0.000000 0.499003 0.755996 Fe\n0.755996 0.000000 0.499003 Fe\n0.244004 0.743007 0.244004 Fe\n0.000000 0.755996 0.499003 Fe\n0.750000 0.250000 0.500000 Fe\n0.000000 0.237109 0.745891 Fe\n0.256993 0.500997 0.500997 Fe\n0.000000 0.769471 0.769471 Fe\n0.230529 0.230529 0.000000 Fe\n0.233414 0.492355 0.000000 Fe\n0.000000 0.278096 0.000000 Si\n0.000000 0.000000 0.525532 Si\n0.474468 0.474468 0.474468 Si\n0.000000 0.000000 0.278096 Si\n0.000000 0.525532 0.000000 Si\n0.525532 0.000000 0.000000 Si\n0.278096 0.000000 0.000000 Si\n0.721904 0.721904 0.721904 Si\n0.262946 0.262946 0.262946 B\n0.737054 0.000000 0.000000 B\n0.000000 0.737054 0.000000 B\n0.000000 0.000000 0.737054 B\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"B"
],
"chemical_system": "B-Fe-Si-Zr",
"density": 7.309851653197684,
"density_atomic": 0.08502911702209048,
"volume": 752.6833423822673,
"volume_molar": 7.082445368020761,
"formula_full": "Zr4 Fe48 Si8 B4",
"formula_reduced": "ZrFe12Si2B",
"formula_anonymous": "ABC2D12",
"energy": -512.36052051,
"energy_per_atom": -8.00563313296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.36052051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.2215384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.386000Z",
"spacegroup": 217
},
{
"id": "mp-1207396",
"created_at": "2022-09-04T14:46:18.287949Z",
"structure_string": "Zr4 Fe2 B4 Ru10\n1.0\n9.356117 0.000000 0.000000\n0.000000 9.356117 0.000000\n0.000000 0.000000 3.077907\nZr Fe B Ru\n4 2 4 10\ndirect\n0.675531 0.175531 0.000000 Zr\n0.324469 0.824469 0.000000 Zr\n0.175531 0.324469 0.000000 Zr\n0.824469 0.675531 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124302 0.624302 0.000000 B\n0.875698 0.375698 0.000000 B\n0.624302 0.875698 0.000000 B\n0.375698 0.124302 0.000000 B\n0.213531 0.070214 0.500000 Ru\n0.786469 0.929786 0.500000 Ru\n0.070214 0.786469 0.500000 Ru\n0.713531 0.429786 0.500000 Ru\n0.929786 0.213531 0.500000 Ru\n0.286469 0.570214 0.500000 Ru\n0.570214 0.713531 0.500000 Ru\n0.429786 0.286469 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"B",
"Ru"
],
"chemical_system": "B-Fe-Ru-Zr",
"density": 9.432876806011674,
"density_atomic": 0.07423064156491214,
"volume": 269.43051519379213,
"volume_molar": 8.112742437681675,
"formula_full": "Zr4 Fe2 B4 Ru10",
"formula_reduced": "Zr2FeB2Ru5",
"formula_anonymous": "AB2C2D5",
"energy": -179.14322699,
"energy_per_atom": -8.9571613495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.14322699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.575000Z",
"spacegroup": 127
}
]
}