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{
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{
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{
"id": "mp-9983",
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"structure_string": "Ta4 Se6\n1.0\n3.427364 0.000000 0.000000\n0.000000 6.628628 0.000000\n0.000000 2.314831 9.018551\nTa Se\n4 6\ndirect\n0.250000 0.886335 0.634943 Ta\n0.750000 0.113665 0.365057 Ta\n0.250000 0.678197 0.000800 Ta\n0.750000 0.321803 0.999200 Ta\n0.250000 0.272191 0.513086 Se\n0.750000 0.727809 0.486914 Se\n0.250000 0.027743 0.157269 Se\n0.750000 0.972257 0.842731 Se\n0.750000 0.523490 0.205622 Se\n0.250000 0.476510 0.794378 Se\n",
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{
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{
"id": "mp-1079351",
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"structure_string": "Sr2 Cu1 Mo1 O6\n1.0\n-2.733533 2.733533 4.284866\n2.733533 -2.733533 4.284866\n2.733533 2.733533 -4.284866\nSr Cu Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Mo\n0.708836 0.796294 0.505129 O\n0.291164 0.203706 0.494871 O\n0.796294 0.291164 0.087458 O\n0.203706 0.708836 0.912542 O\n0.227002 0.227002 0.000000 O\n0.772998 0.772998 0.000000 O\n",
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{
"id": "mp-1174541",
"created_at": "2022-09-04T14:48:31.240330Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.020648 0.000000 0.000000\n-0.137793 5.057058 0.000000\n-0.671471 -0.021730 16.719635\nLi Mn Co O\n8 2 4 14\ndirect\n0.714651 0.929131 0.427906 Li\n0.139564 0.787418 0.284847 Li\n0.564674 0.645662 0.142815 Li\n0.000000 0.500000 0.000000 Li\n0.435326 0.354338 0.857185 Li\n0.860436 0.212582 0.715153 Li\n0.285349 0.070869 0.572094 Li\n0.500000 0.000000 0.000000 Li\n0.793761 0.572380 0.573042 Mn\n0.206239 0.427620 0.426958 Mn\n0.636592 0.279285 0.282468 Co\n0.067377 0.141579 0.135958 Co\n0.932623 0.858421 0.864042 Co\n0.363408 0.720715 0.717532 Co\n0.219896 0.732431 0.499467 O\n0.641301 0.587019 0.353570 O\n0.113537 0.429457 0.211654 O\n0.514014 0.310664 0.076731 O\n0.958252 0.147145 0.920121 O\n0.359897 0.014785 0.787299 O\n0.829530 0.875278 0.644534 O\n0.170470 0.124722 0.355466 O\n0.640103 0.985215 0.212701 O\n0.041748 0.852855 0.079879 O\n0.485986 0.689336 0.923269 O\n0.886463 0.570543 0.788346 O\n0.358699 0.412981 0.646430 O\n0.780104 0.267569 0.500533 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"structure_string": "Zr1 U1 Nb1\n1.0\n0.000000 2.576429 7.409409\n1.615597 0.000000 7.409409\n1.615597 2.576429 0.000000\nZr U Nb\n1 1 1\ndirect\n0.335159 0.335159 0.664841 Zr\n0.659138 0.659138 0.340862 U\n0.005702 0.005702 0.994298 Nb\n",
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{
"id": "mp-752430",
"created_at": "2022-09-04T14:48:31.254069Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n0.000005 5.490430 -0.000017\n-13.486990 -0.000011 0.209915\n-0.637740 -0.000026 8.137220\nLi Mn Si O\n16 4 8 28\ndirect\n0.158614 0.421856 0.875556 Li\n0.658628 0.921877 0.875560 Li\n0.841390 0.421855 0.375557 Li\n0.341377 0.921874 0.375561 Li\n0.177359 0.293343 0.594278 Li\n0.677363 0.793357 0.594273 Li\n0.822649 0.293342 0.094284 Li\n0.322640 0.793360 0.094275 Li\n0.354719 0.223635 0.946912 Li\n0.854780 0.723653 0.946905 Li\n0.645274 0.223636 0.446905 Li\n0.145220 0.723653 0.446904 Li\n0.690187 0.495212 0.021175 Li\n0.190184 0.995223 0.021176 Li\n0.309819 0.495214 0.521178 Li\n0.809813 0.995222 0.521186 Li\n0.338637 0.649275 0.799225 Mn\n0.661363 0.649273 0.299223 Mn\n0.838511 0.149317 0.799251 Mn\n0.161479 0.149294 0.299273 Mn\n0.670000 0.365305 0.736711 Si\n0.170021 0.865313 0.736719 Si\n0.329999 0.365305 0.236709 Si\n0.829981 0.865314 0.236720 Si\n0.334467 0.073808 0.671380 Si\n0.834474 0.573819 0.671332 Si\n0.665532 0.073807 0.171376 Si\n0.165534 0.573821 0.171348 Si\n0.685636 0.473765 0.604860 O\n0.185635 0.973770 0.604859 O\n0.314361 0.473767 0.104860 O\n0.814365 0.973769 0.104860 O\n0.815656 0.388454 0.902275 O\n0.315659 0.888457 0.902277 O\n0.184346 0.388454 0.402274 O\n0.684342 0.888457 0.402278 O\n0.385277 0.337093 0.770143 O\n0.885272 0.837101 0.770144 O\n0.614723 0.337093 0.270144 O\n0.114730 0.837100 0.270144 O\n0.811409 0.279184 0.640085 O\n0.311406 0.779182 0.640092 O\n0.188589 0.279182 0.140088 O\n0.688592 0.779182 0.140091 O\n0.313287 0.165012 0.524578 O\n0.813220 0.664989 0.524539 O\n0.686713 0.165010 0.024575 O\n0.186781 0.664989 0.024542 O\n0.196531 0.106812 0.837201 O\n0.696619 0.606850 0.837174 O\n0.803467 0.106812 0.337200 O\n0.303364 0.606861 0.337201 O\n0.620081 0.042666 0.705330 O\n0.120111 0.542657 0.705313 O\n0.379918 0.042666 0.205330 O\n0.879891 0.542658 0.205312 O\n",
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"id": "mp-1209495",
"created_at": "2022-09-04T14:48:31.133073Z",
"structure_string": "Re12 Se16 Br12\n1.0\n9.294621 0.000000 0.000000\n1.216807 9.354191 0.000000\n1.475547 1.289093 13.080684\nRe Se Br\n12 16 12\ndirect\n0.690954 0.474275 0.946127 Re\n0.309046 0.525725 0.053873 Re\n0.478827 0.685829 0.933259 Re\n0.521173 0.314171 0.066741 Re\n0.443088 0.423091 0.881304 Re\n0.556912 0.576909 0.118696 Re\n0.888021 0.189462 0.501515 Re\n0.111979 0.810538 0.498485 Re\n0.832541 0.917591 0.507736 Re\n0.167459 0.082409 0.492264 Re\n0.990046 0.985599 0.643266 Re\n0.009954 0.014401 0.356734 Re\n0.601880 0.583757 0.770894 Se\n0.398120 0.416243 0.229106 Se\n0.954952 0.752087 0.371523 Se\n0.045048 0.247913 0.628477 Se\n0.641939 0.221051 0.901665 Se\n0.358061 0.778949 0.098335 Se\n0.282856 0.916510 0.358367 Se\n0.717144 0.083490 0.641633 Se\n0.258069 0.886657 0.629696 Se\n0.741931 0.113343 0.370304 Se\n0.236923 0.628595 0.879346 Se\n0.763077 0.371405 0.120654 Se\n0.934771 0.728151 0.645975 Se\n0.065229 0.271849 0.354025 Se\n0.725245 0.719509 0.990577 Se\n0.274755 0.280491 0.009423 Se\n0.640271 0.679439 0.266448 Br\n0.359729 0.320561 0.733552 Br\n0.976910 0.969495 0.837218 Br\n0.023090 0.030505 0.162782 Br\n0.600482 0.796792 0.515286 Br\n0.399518 0.203208 0.484714 Br\n0.951286 0.423958 0.864543 Br\n0.048714 0.576042 0.135457 Br\n0.449217 0.940698 0.845820 Br\n0.550783 0.059302 0.154180 Br\n0.738357 0.433064 0.503861 Br\n0.261643 0.566936 0.496139 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Re",
"Se",
"Br"
],
"chemical_system": "Br-Re-Se",
"density": 6.507187870835063,
"density_atomic": 0.03517155892619522,
"volume": 1137.2825436579847,
"volume_molar": 17.122188904498074,
"formula_full": "Re12 Se16 Br12",
"formula_reduced": "Re3Se4Br3",
"formula_anonymous": "A3B3C4",
"energy": -254.18060483,
"energy_per_atom": -6.3545151207499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.22060483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0291032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.084000Z",
"spacegroup": 2
},
{
"id": "mp-1104241",
"created_at": "2022-09-04T14:48:31.148386Z",
"structure_string": "Li4 Mg2 H8\n1.0\n0.000000 0.000000 2.924929\n4.923627 0.000000 0.000000\n0.000000 9.300540 0.000000\nLi Mg H\n4 2 8\ndirect\n0.500000 0.982448 0.289465 Li\n0.500000 0.017552 0.710535 Li\n0.500000 0.482448 0.210535 Li\n0.500000 0.517552 0.789465 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.705988 0.587110 H\n0.500000 0.294012 0.412890 H\n0.500000 0.205988 0.912890 H\n0.500000 0.794012 0.087110 H\n0.000000 0.717857 0.322984 H\n0.000000 0.282143 0.677016 H\n0.000000 0.217857 0.177016 H\n0.000000 0.782143 0.822984 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mg",
"H"
],
"chemical_system": "H-Li-Mg",
"density": 1.0468294422607662,
"density_atomic": 0.10452481263375916,
"volume": 133.93948907666652,
"volume_molar": 5.761446118158345,
"formula_full": "Li4 Mg2 H8",
"formula_reduced": "Li2MgH4",
"formula_anonymous": "AB2C4",
"energy": -43.44244692,
"energy_per_atom": -3.103031922857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.01044692,
"band_gap": 3.8467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.687000Z",
"spacegroup": 55
}
]
}