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{
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{
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{
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"structure_string": "Li3 Cu3 P2 O8\n1.0\n6.223334 0.000000 0.000000\n0.000000 5.143788 0.000000\n0.000000 0.027396 5.440246\nLi Cu P O\n3 3 2 8\ndirect\n0.000000 0.491132 0.846317 Li\n0.746141 0.489431 0.326029 Li\n0.253859 0.489431 0.326029 Li\n0.753086 0.013081 0.659098 Cu\n0.500000 0.005752 0.183717 Cu\n0.246914 0.013081 0.659098 Cu\n0.000000 0.993760 0.172794 P\n0.500000 0.498184 0.826168 P\n0.000000 0.881371 0.907485 O\n0.000000 0.294368 0.177339 O\n0.797793 0.877652 0.306446 O\n0.707082 0.406490 0.689270 O\n0.500000 0.801038 0.825488 O\n0.500000 0.403681 0.099006 O\n0.292918 0.406490 0.689270 O\n0.202207 0.877652 0.306446 O\n",
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"formula_full": "Li3 Cu3 P2 O8",
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{
"id": "mp-1017477",
"created_at": "2022-09-04T14:44:11.205993Z",
"structure_string": "La2 Mg12 W2\n1.0\n5.020477 0.000000 0.000000\n0.000000 6.432658 0.000000\n0.000000 0.000000 11.360022\nLa Mg W\n2 12 2\ndirect\n0.000000 0.500000 0.304993 La\n0.000000 0.000000 0.804993 La\n0.000000 0.261703 0.074653 Mg\n0.000000 0.738297 0.074653 Mg\n0.000000 0.000000 0.334535 Mg\n0.500000 0.761391 0.427480 Mg\n0.500000 0.238609 0.427480 Mg\n0.500000 0.000000 0.169076 Mg\n0.000000 0.761703 0.574653 Mg\n0.000000 0.238297 0.574653 Mg\n0.000000 0.500000 0.834535 Mg\n0.500000 0.261391 0.927480 Mg\n0.500000 0.738609 0.927480 Mg\n0.500000 0.500000 0.669076 Mg\n0.500000 0.500000 0.187131 W\n0.500000 0.000000 0.687131 W\n",
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{
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"structure_string": "Nd4 Mn3 Ni1 O12\n1.0\n5.462759 0.000000 0.000000\n0.056231 5.667869 0.000000\n0.050484 0.025139 7.809592\nNd Mn Ni O\n4 3 1 12\ndirect\n0.487693 0.554413 0.752508 Nd\n0.015801 0.058925 0.753964 Nd\n0.512307 0.445587 0.247492 Nd\n0.984199 0.941075 0.246036 Nd\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Ni\n0.215171 0.801119 0.955582 O\n0.292484 0.298268 0.548450 O\n0.782706 0.194767 0.450436 O\n0.696848 0.715308 0.046840 O\n0.784829 0.198881 0.044418 O\n0.707516 0.701732 0.451550 O\n0.217294 0.805233 0.549564 O\n0.303152 0.284692 0.953160 O\n0.591498 0.975332 0.757246 O\n0.913537 0.477627 0.743363 O\n0.408502 0.024668 0.242754 O\n0.086463 0.522373 0.256637 O\n",
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{
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"structure_string": "La2 Ti2 Nb2 O12\n1.0\n4.473578 5.638809 0.000000\n-4.473578 5.638809 0.000000\n0.000000 2.263374 4.816563\nLa Ti Nb O\n2 2 2 12\ndirect\n0.189129 0.810871 0.500000 La\n0.811574 0.188426 0.000000 La\n0.651138 0.816542 0.799872 Ti\n0.183458 0.348862 0.200128 Ti\n0.350492 0.188580 0.695754 Nb\n0.811420 0.649508 0.304246 Nb\n0.898560 0.821447 0.900963 O\n0.178553 0.101440 0.099037 O\n0.099930 0.179903 0.595512 O\n0.820097 0.900070 0.404488 O\n0.556086 0.722218 0.209654 O\n0.277782 0.443914 0.790346 O\n0.440774 0.280032 0.282510 O\n0.719968 0.559226 0.717490 O\n0.115096 0.596705 0.278396 O\n0.403295 0.884904 0.721604 O\n0.887945 0.395296 0.222166 O\n0.604704 0.112055 0.777834 O\n",
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{
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{
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"id": "mp-1096043",
"created_at": "2022-09-04T14:44:11.575068Z",
"structure_string": "Be1 B1 Pt2\n1.0\n-7.102528 0.000000 -4.100647\n-7.638181 -0.003895 5.028425\n-4.911733 7.707662 0.306079\nBe B Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 B\n0.729139 0.000000 0.000000 Pt\n0.270861 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"B",
"Pt"
],
"chemical_system": "B-Be-Pt",
"density": 1.3174062585948902,
"density_atomic": 0.007740269818881202,
"volume": 516.7778505915405,
"volume_molar": 77.80272394781265,
"formula_full": "Be1 B1 Pt2",
"formula_reduced": "BeBPt2",
"formula_anonymous": "ABC2",
"energy": -14.86706156,
"energy_per_atom": -3.71676539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.86706156,
"band_gap": 0.0728999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.019000Z",
"spacegroup": 71
}
]
}