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{
"id": "mp-1201034",
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{
"id": "mp-30683",
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{
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{
"id": "mp-961649",
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{
"id": "mp-1207446",
"created_at": "2022-09-04T14:43:06.850206Z",
"structure_string": "Zr1 Fe6 Sn6\n1.0\n2.685208 -4.650916 0.000000\n2.685208 4.650916 0.000000\n0.000000 0.000000 8.897228\nZr Fe Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.247538 Fe\n0.500000 0.000000 0.752462 Fe\n0.000000 0.500000 0.247538 Fe\n0.000000 0.500000 0.752462 Fe\n0.500000 0.500000 0.247538 Fe\n0.500000 0.500000 0.752462 Fe\n0.000000 0.000000 0.334650 Sn\n0.000000 0.000000 0.665350 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.000000 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.500000 Sn\n",
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{
"id": "mp-1199521",
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"structure_string": "Zr12 Fe12 Si24\n1.0\n5.135350 0.000000 0.000000\n-2.567675 9.434494 0.000000\n0.000000 0.000000 14.227225\nZr Fe Si\n12 12 24\ndirect\n0.202365 0.404729 0.817269 Zr\n0.797635 0.595271 0.182731 Zr\n0.297635 0.595271 0.317269 Zr\n0.702365 0.404729 0.682731 Zr\n0.465017 0.930033 0.824800 Zr\n0.534983 0.069967 0.175200 Zr\n0.034983 0.069967 0.324800 Zr\n0.965017 0.930033 0.675200 Zr\n0.123785 0.247569 0.582368 Zr\n0.876216 0.752431 0.417632 Zr\n0.376215 0.752431 0.082368 Zr\n0.623784 0.247569 0.917632 Zr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.087595 0.675190 0.750000 Fe\n0.412405 0.324810 0.250000 Fe\n0.912405 0.324810 0.250000 Fe\n0.587595 0.675190 0.750000 Fe\n0.040267 0.080533 0.876893 Fe\n0.959733 0.919467 0.123107 Fe\n0.459733 0.919467 0.376893 Fe\n0.540267 0.080533 0.623107 Fe\n0.244185 0.000000 0.500000 Si\n0.744185 0.000000 0.000000 Si\n0.755815 0.000000 0.500000 Si\n0.255815 0.000000 0.000000 Si\n0.833440 0.166881 0.750000 Si\n0.666560 0.833119 0.250000 Si\n0.166560 0.833119 0.250000 Si\n0.333440 0.166881 0.750000 Si\n0.331324 0.662649 0.897218 Si\n0.668676 0.337351 0.102782 Si\n0.168676 0.337351 0.397218 Si\n0.831324 0.662649 0.602782 Si\n0.410902 0.821804 0.644359 Si\n0.589098 0.178196 0.355641 Si\n0.089098 0.178196 0.144359 Si\n0.910902 0.821804 0.855641 Si\n0.264960 0.529921 0.643361 Si\n0.735040 0.470079 0.356639 Si\n0.235040 0.470079 0.143361 Si\n0.764960 0.529921 0.856639 Si\n0.359659 0.719318 0.492878 Si\n0.640341 0.280682 0.507122 Si\n0.140341 0.280682 0.992878 Si\n0.859659 0.719318 0.007122 Si\n",
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{
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{
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{
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{
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{
"id": "mp-767499",
"created_at": "2022-09-04T14:46:03.816737Z",
"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",
"nsites": 68,
"nelements": 4,
"elements": [
"Zr",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Zr",
"density": 2.9666113153057925,
"density_atomic": 0.07030621698036109,
"volume": 967.1975384338302,
"volume_molar": 8.565587822314757,
"formula_full": "Zr4 Fe4 P12 O48",
"formula_reduced": "ZrFe(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -545.14436241,
"energy_per_atom": -8.016828858970587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.14436241,
"band_gap": 0.0148999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.827773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.496000Z",
"spacegroup": 33
}
]
}