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{
"id": "mp-981356",
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{
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{
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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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{
"id": "mp-1245884",
"created_at": "2022-09-04T14:41:27.464699Z",
"structure_string": "Zr2 Fe8 N8\n1.0\n5.391229 0.353928 0.013338\n2.352205 4.940078 0.182387\n1.604312 2.424397 7.233655\nZr Fe N\n2 8 8\ndirect\n0.749560 0.828615 0.814050 Zr\n0.250440 0.171385 0.185950 Zr\n0.679332 0.578179 0.235057 Fe\n0.320668 0.421821 0.764943 Fe\n0.772076 0.226936 0.001960 Fe\n0.227924 0.773064 0.998040 Fe\n0.767690 0.506235 0.587359 Fe\n0.232310 0.493765 0.412641 Fe\n0.276345 0.959668 0.600562 Fe\n0.723655 0.040332 0.399438 Fe\n0.005575 0.694520 0.582306 N\n0.994425 0.305480 0.417694 N\n0.849598 0.817383 0.068394 N\n0.150402 0.182617 0.931606 N\n0.516275 0.593266 0.807331 N\n0.483725 0.406734 0.192669 N\n0.533831 0.813364 0.396025 N\n0.466169 0.186636 0.603975 N\n",
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"formula_full": "Zr2 Fe8 N8",
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"updated_at": "2021-11-28T01:35:18.243000Z",
"spacegroup": 2
},
{
"id": "mp-20892",
"created_at": "2022-09-04T14:39:15.604700Z",
"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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"density": 7.004553715516284,
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"volume": 168.83129109079846,
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"formula_full": "Zr4 Fe4 P4",
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{
"id": "mp-743600",
"created_at": "2022-09-04T14:46:06.164292Z",
"structure_string": "Zr2 Fe2 P6 Pb2 O24\n1.0\n8.256181 -4.391282 0.000000\n8.256181 4.391282 0.000000\n5.920554 0.000000 7.238433\nZr Fe P Pb O\n2 2 6 2 24\ndirect\n0.853926 0.853926 0.853926 Zr\n0.353926 0.353926 0.353926 Zr\n0.653457 0.653457 0.653457 Fe\n0.153457 0.153457 0.153457 Fe\n0.956072 0.263414 0.525879 P\n0.525879 0.956072 0.263414 P\n0.263414 0.525879 0.956072 P\n0.763414 0.456072 0.025879 P\n0.456072 0.025879 0.763414 P\n0.025879 0.763414 0.456072 P\n0.012525 0.012525 0.012525 Pb\n0.512525 0.512525 0.512525 Pb\n0.859054 0.743885 0.483789 O\n0.743885 0.483789 0.859054 O\n0.483789 0.859054 0.743885 O\n0.921704 0.093222 0.704359 O\n0.781752 0.440329 0.549195 O\n0.983789 0.243885 0.359054 O\n0.704359 0.921704 0.093222 O\n0.549195 0.781752 0.440329 O\n0.440329 0.549195 0.781752 O\n0.782140 0.621354 0.003945 O\n0.940329 0.281752 0.049195 O\n0.621354 0.003945 0.782140 O\n0.359054 0.983789 0.243885 O\n0.093222 0.704359 0.921704 O\n0.243885 0.359054 0.983789 O\n0.593222 0.421704 0.204359 O\n0.421704 0.204359 0.593222 O\n0.281752 0.049195 0.940329 O\n0.003945 0.782140 0.621354 O\n0.204359 0.593222 0.421704 O\n0.049195 0.940329 0.281752 O\n0.503945 0.121354 0.282140 O\n0.282140 0.503945 0.121354 O\n0.121354 0.282140 0.503945 O\n",
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"formula_full": "Zr2 Fe2 P6 Pb2 O24",
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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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{
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{
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{
"id": "mp-961651",
"created_at": "2022-09-04T14:45:58.967872Z",
"structure_string": "Zr1 Fe1 Se1\n1.0\n0.000000 2.925500 2.925500\n2.925500 0.000000 2.925500\n2.925500 2.925500 0.000000\nZr Fe Se\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Zr",
"density": 7.495195377253093,
"density_atomic": 0.059908845680577964,
"volume": 50.07607751275,
"volume_molar": 10.052172916348374,
"formula_full": "Zr1 Fe1 Se1",
"formula_reduced": "ZrFeSe",
"formula_anonymous": "ABC",
"energy": -22.58823586,
"energy_per_atom": -7.529411953333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.11623586,
"band_gap": 0.0922,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.772000Z",
"spacegroup": 216
},
{
"id": "mp-1102452",
"created_at": "2022-09-04T14:42:53.351412Z",
"structure_string": "Zr4 Fe4 Si4\n1.0\n3.990561 0.000000 0.000000\n0.000000 6.424420 0.000000\n0.000000 0.000000 6.998821\nZr Fe Si\n4 4 4\ndirect\n0.250000 0.994839 0.302560 Zr\n0.250000 0.494839 0.197440 Zr\n0.750000 0.005161 0.697440 Zr\n0.750000 0.505161 0.802560 Zr\n0.250000 0.154976 0.937549 Fe\n0.250000 0.654976 0.562451 Fe\n0.750000 0.845024 0.062451 Fe\n0.750000 0.345024 0.437549 Fe\n0.250000 0.291227 0.606598 Si\n0.250000 0.791227 0.893402 Si\n0.750000 0.708773 0.393402 Si\n0.750000 0.208773 0.106598 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 6.483919626379428,
"density_atomic": 0.06687880130983336,
"volume": 179.42905322729837,
"volume_molar": 9.004558458069358,
"formula_full": "Zr4 Fe4 Si4",
"formula_reduced": "ZrFeSi",
"formula_anonymous": "ABC",
"energy": -98.55377143,
"energy_per_atom": -8.212814285833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.83777143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.884000Z",
"spacegroup": 62
}
]
}