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{
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{
"id": "mp-5025",
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"structure_string": "Zr4 C2 S2\n1.0\n1.716499 -2.973064 0.000000\n1.716499 2.973064 0.000000\n0.000000 0.000000 12.256263\nZr C S\n4 2 2\ndirect\n0.333333 0.666667 0.399287 Zr\n0.666667 0.333333 0.899287 Zr\n0.666667 0.333333 0.600713 Zr\n0.333333 0.666667 0.100713 Zr\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n",
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{
"id": "mp-1096193",
"created_at": "2022-09-04T14:41:22.199812Z",
"structure_string": "Zr2 Cr1 Tc1\n1.0\n-5.214872 5.701060 8.032812\n5.214872 -5.701060 8.032812\n5.214872 5.701060 -8.032812\nZr Cr Tc\n2 1 1\ndirect\n0.000000 0.284536 0.284536 Zr\n0.000000 0.715464 0.715464 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-1245664",
"created_at": "2022-09-04T14:46:27.279260Z",
"structure_string": "Zr2 Cr1 N3\n1.0\n6.496223 -0.097357 0.013933\n0.787274 3.003981 0.000000\n11.199069 -2.935018 3.484019\nZr Cr N\n2 1 3\ndirect\n0.000000 0.000000 0.649668 Zr\n0.000000 0.000000 0.350332 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.831486 N\n0.000000 0.000000 0.168514 N\n",
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{
"id": "mp-1215712",
"created_at": "2022-09-04T14:42:49.065331Z",
"structure_string": "Zr4 Cr2 Fe6\n1.0\n2.462341 -4.333790 0.000000\n2.462341 4.333790 0.000000\n0.000000 0.000000 8.252636\nZr Cr Fe\n4 2 6\ndirect\n0.334408 0.665592 0.189451 Zr\n0.666724 0.333276 0.314816 Zr\n0.666724 0.333276 0.685184 Zr\n0.334408 0.665592 0.810549 Zr\n0.829224 0.661433 0.000000 Cr\n0.338567 0.170776 0.000000 Cr\n0.830649 0.169351 0.000000 Fe\n0.167103 0.333299 0.500000 Fe\n0.666701 0.832897 0.500000 Fe\n0.166555 0.833445 0.500000 Fe\n0.999421 0.000579 0.248438 Fe\n0.999421 0.000579 0.751562 Fe\n",
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{
"id": "mp-1215662",
"created_at": "2022-09-04T14:42:52.400763Z",
"structure_string": "Zr4 Cr2 Fe6\n1.0\n2.491278 -4.315021 0.000000\n2.491278 4.315021 0.000000\n0.000000 0.000000 8.072843\nZr Cr Fe\n4 2 6\ndirect\n0.333333 0.666667 0.937285 Zr\n0.666667 0.333333 0.062715 Zr\n0.666667 0.333333 0.437285 Zr\n0.333333 0.666667 0.562715 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.832155 0.167845 0.750000 Fe\n0.832155 0.664310 0.750000 Fe\n0.335690 0.167845 0.750000 Fe\n0.167845 0.832155 0.250000 Fe\n0.167845 0.335690 0.250000 Fe\n0.664310 0.832155 0.250000 Fe\n",
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{
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{
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{
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{
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"id": "mp-15746",
"created_at": "2022-09-04T14:43:54.756481Z",
"structure_string": "Zr2 Cr30 P19\n1.0\n7.431523 -12.871775 0.000000\n7.431523 12.871775 0.000000\n0.000000 0.000000 3.264341\nZr Cr P\n2 30 19\ndirect\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.156216 0.982118 0.000000 Cr\n0.058403 0.524248 0.000000 Cr\n0.465845 0.941597 0.000000 Cr\n0.475752 0.534155 0.000000 Cr\n0.270156 0.144346 0.500000 Cr\n0.825902 0.843784 0.000000 Cr\n0.855654 0.125810 0.500000 Cr\n0.845378 0.443643 0.000000 Cr\n0.598265 0.154622 0.000000 Cr\n0.556357 0.401735 0.000000 Cr\n0.522770 0.246864 0.500000 Cr\n0.724094 0.477230 0.500000 Cr\n0.753136 0.275906 0.500000 Cr\n0.508268 0.821392 0.500000 Cr\n0.178608 0.686876 0.500000 Cr\n0.313124 0.491732 0.500000 Cr\n0.730715 0.915408 0.500000 Cr\n0.084592 0.815307 0.500000 Cr\n0.184693 0.269285 0.500000 Cr\n0.603425 0.745435 0.000000 Cr\n0.254565 0.857990 0.000000 Cr\n0.142010 0.396575 0.000000 Cr\n0.692444 0.618589 0.000000 Cr\n0.381411 0.073856 0.000000 Cr\n0.926144 0.307556 0.000000 Cr\n0.643266 0.044287 0.500000 Cr\n0.955713 0.598979 0.500000 Cr\n0.401021 0.356734 0.500000 Cr\n0.874190 0.729844 0.500000 Cr\n0.017882 0.174098 0.000000 Cr\n0.666667 0.333333 0.000000 P\n0.939402 0.422873 0.500000 P\n0.397513 0.239386 0.000000 P\n0.760614 0.158126 0.000000 P\n0.841874 0.602487 0.000000 P\n0.175774 0.526366 0.500000 P\n0.473634 0.649408 0.500000 P\n0.350592 0.824226 0.500000 P\n0.155541 0.140497 0.000000 P\n0.859503 0.015044 0.000000 P\n0.984956 0.844459 0.000000 P\n0.027127 0.285226 0.500000 P\n0.714774 0.741901 0.500000 P\n0.258099 0.972873 0.500000 P\n0.299666 0.379854 0.000000 P\n0.620146 0.919812 0.000000 P\n0.080188 0.700334 0.000000 P\n0.577127 0.516530 0.500000 P\n0.483470 0.060598 0.500000 P\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"P"
],
"chemical_system": "Cr-P-Zr",
"density": 6.197526280975499,
"density_atomic": 0.08166357623910328,
"volume": 624.5134287369045,
"volume_molar": 7.374328969340919,
"formula_full": "Zr2 Cr30 P19",
"formula_reduced": "Zr2Cr30P19",
"formula_anonymous": "A2B19C30",
"energy": -434.35226373,
"energy_per_atom": -8.516711053529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.35226373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.5346219,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.687000Z",
"spacegroup": 174
}
]
}