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{
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{
"id": "mp-976828",
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{
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{
"id": "mp-1017985",
"created_at": "2022-09-04T14:47:08.083839Z",
"structure_string": "Ti2 Ag2\n1.0\n2.918736 0.000000 0.000000\n0.000000 2.918736 0.000000\n0.000000 0.000000 8.271018\nTi Ag\n2 2\ndirect\n0.000000 0.500000 0.886288 Ti\n0.500000 0.000000 0.113712 Ti\n0.000000 0.500000 0.370042 Ag\n0.500000 0.000000 0.629958 Ag\n",
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{
"id": "mp-1184338",
"created_at": "2022-09-04T14:47:08.104090Z",
"structure_string": "Eu3 Ti1\n1.0\n-2.576949 2.576949 5.184603\n2.576949 -2.576949 5.184603\n2.576949 2.576949 -5.184603\nEu Ti\n3 1\ndirect\n0.750000 0.250000 0.500000 Eu\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Ti\n",
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"formula_full": "Eu3 Ti1",
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{
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{
"id": "mp-1251156",
"created_at": "2022-09-04T14:47:07.611671Z",
"structure_string": "Sr4 Al2 Cu6 O14\n1.0\n5.220034 -0.003952 -1.203963\n-0.281377 5.163575 -1.201997\n0.036954 0.083390 12.058741\nSr Al Cu O\n4 2 6 14\ndirect\n0.334846 0.346616 0.698356 Sr\n0.639700 0.657327 0.302386 Sr\n0.834946 0.854382 0.698277 Sr\n0.140211 0.151056 0.302168 Sr\n0.985500 0.002301 0.000152 Al\n0.482523 0.496067 0.000466 Al\n0.259286 0.698302 0.500357 Cu\n0.759087 0.304662 0.500207 Cu\n0.921607 0.440476 0.879530 Cu\n0.046132 0.562975 0.121298 Cu\n0.422499 0.937814 0.879428 Cu\n0.547703 0.061265 0.121295 Cu\n0.102373 0.360143 0.500157 O\n0.602223 0.641272 0.500092 O\n0.249180 0.266408 0.889651 O\n0.363536 0.733147 0.109619 O\n0.750136 0.122920 0.891120 O\n0.865629 0.881451 0.110924 O\n0.605736 0.621835 0.892122 O\n0.718797 0.379259 0.110173 O\n0.104945 0.768585 0.890606 O\n0.220059 0.234559 0.108501 O\n0.312282 0.834105 0.661678 O\n0.651914 0.168258 0.338489 O\n0.811383 0.328825 0.661427 O\n0.152412 0.674251 0.338810 O\n",
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"formula_full": "Sr4 Al2 Cu6 O14",
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"energy": -161.00039747,
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{
"id": "mp-685317",
"created_at": "2022-09-04T14:46:58.911190Z",
"structure_string": "Ca10 Cu38 As20\n1.0\n10.375350 0.084170 38.272532\n4.151206 3.595807 22.398938\n0.010516 0.070526 30.615133\nCa Cu As\n10 38 20\ndirect\n0.998111 0.001880 0.001714 Ca\n0.201371 0.996447 0.000322 Ca\n0.400112 0.997135 0.002153 Ca\n0.600248 0.001596 0.997947 Ca\n0.799976 0.996969 0.001589 Ca\n0.999884 0.002870 0.497850 Ca\n0.198628 0.003559 0.499676 Ca\n0.401887 0.998129 0.498283 Ca\n0.600018 0.003038 0.498415 Ca\n0.799751 0.998407 0.502052 Ca\n0.142730 0.143743 0.071121 Cu\n0.026572 0.434487 0.218584 Cu\n0.355235 0.112930 0.077325 Cu\n0.223349 0.440177 0.218212 Cu\n0.141624 0.147355 0.569620 Cu\n0.541993 0.143983 0.071708 Cu\n0.176655 0.559822 0.281783 Cu\n0.023842 0.437356 0.719698 Cu\n0.424418 0.438049 0.218356 Cu\n0.340629 0.146823 0.572110 Cu\n0.044785 0.886996 0.422703 Cu\n0.742234 0.144333 0.071684 Cu\n0.373423 0.565523 0.281417 Cu\n0.225739 0.436799 0.717691 Cu\n0.546309 0.153824 0.557848 Cu\n0.257265 0.856260 0.428885 Cu\n0.929524 0.155835 0.077309 Cu\n0.174260 0.563219 0.782303 Cu\n0.574982 0.564813 0.280506 Cu\n0.424843 0.436476 0.719102 Cu\n0.825046 0.435188 0.219452 Cu\n0.059375 0.853169 0.927895 Cu\n0.742061 0.138876 0.574855 Cu\n0.470503 0.844154 0.422669 Cu\n0.376144 0.562656 0.780300 Cu\n0.625750 0.436159 0.718123 Cu\n0.258357 0.852671 0.930385 Cu\n0.945805 0.138486 0.571002 Cu\n0.657788 0.855624 0.428325 Cu\n0.575395 0.560817 0.782806 Cu\n0.975587 0.561951 0.281644 Cu\n0.824598 0.439142 0.717227 Cu\n0.454171 0.861573 0.928984 Cu\n0.858009 0.856011 0.428295 Cu\n0.774250 0.563810 0.781869 Cu\n0.657939 0.861131 0.925141 Cu\n0.975146 0.563543 0.780896 Cu\n0.853692 0.846168 0.942161 Cu\n0.088907 0.261386 0.130352 As\n0.299379 0.251585 0.125746 As\n0.098576 0.252264 0.626886 As\n0.509937 0.225065 0.131192 As\n0.100623 0.748417 0.374251 As\n0.300050 0.251714 0.625626 As\n0.699912 0.250598 0.126399 As\n0.311092 0.738617 0.369648 As\n0.500007 0.253225 0.623831 As\n0.899651 0.249895 0.126540 As\n0.099946 0.748284 0.874382 As\n0.500351 0.750107 0.373457 As\n0.703766 0.259675 0.612813 As\n0.301426 0.747738 0.873110 As\n0.700086 0.749404 0.373604 As\n0.899106 0.253499 0.625425 As\n0.500888 0.746513 0.874574 As\n0.890061 0.774943 0.368807 As\n0.696231 0.740324 0.887192 As\n0.899993 0.746777 0.876169 As\n",
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{
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"structure_string": "Hf1 Sc1 Tl2\n1.0\n-5.706902 6.193346 8.774674\n5.706902 -6.193346 8.774674\n5.706902 6.193346 -8.774674\nHf Sc Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.251890 0.251890 Tl\n0.000000 0.748110 0.748110 Tl\n",
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{
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"structure_string": "Ca2 Zr1 Fe1 O6\n1.0\n0.000000 -3.990763 -3.990763\n3.990763 -0.000000 -3.990763\n3.990763 -3.990763 0.000000\nCa Zr Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Fe\n0.758320 0.241680 0.241680 O\n0.241680 0.758320 0.758320 O\n0.758320 0.241680 0.758320 O\n0.241680 0.758320 0.241680 O\n0.758320 0.758320 0.241680 O\n0.241680 0.241680 0.758320 O\n",
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{
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"structure_string": "Mg4 Cu4 O8\n1.0\n2.860032 0.000000 0.000000\n-1.384229 -7.954184 0.000000\n-1.301224 0.150146 -8.222063\nMg Cu O\n4 4 8\ndirect\n0.296308 0.406121 0.716762 Mg\n0.703692 0.593879 0.283238 Mg\n0.516407 0.724212 0.871240 Mg\n0.483593 0.275788 0.128760 Mg\n0.080498 0.209245 0.431705 Cu\n0.689148 0.078173 0.822686 Cu\n0.310852 0.921827 0.177314 Cu\n0.919502 0.790755 0.568295 Cu\n0.321477 0.714731 0.428152 O\n0.916607 0.084240 0.230869 O\n0.083393 0.915760 0.769131 O\n0.678523 0.285269 0.571848 O\n0.093378 0.428331 0.209832 O\n0.293549 0.225422 0.892333 O\n0.906622 0.571669 0.790168 O\n0.706451 0.774578 0.107667 O\n",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.269000Z",
"spacegroup": 71
},
{
"id": "mp-1184182",
"created_at": "2022-09-04T14:47:18.306999Z",
"structure_string": "Er2 Bi6\n1.0\n3.411621 -5.909102 0.000000\n3.411621 5.909102 0.000000\n0.000000 0.000000 6.004645\nEr Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.172554 0.345108 0.250000 Bi\n0.654892 0.827446 0.250000 Bi\n0.172554 0.827446 0.250000 Bi\n0.827446 0.654892 0.750000 Bi\n0.345108 0.172554 0.750000 Bi\n0.827446 0.172554 0.750000 Bi\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Er",
"Bi"
],
"chemical_system": "Bi-Er",
"density": 10.894554789059775,
"density_atomic": 0.03304383075195548,
"volume": 242.1026805291506,
"volume_molar": 18.2247052564982,
"formula_full": "Er2 Bi6",
"formula_reduced": "ErBi3",
"formula_anonymous": "AB3",
"energy": -34.80988438,
"energy_per_atom": -4.3512355475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.80988438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.613000Z",
"spacegroup": 194
}
]
}