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{
"id": "mp-769938",
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"structure_string": "Tb4 Pr4 O16\n1.0\n5.551496 0.000000 0.000000\n0.000000 7.962455 0.000000\n0.000000 0.629009 7.970553\nTb Pr O\n4 4 16\ndirect\n0.747644 0.387722 0.626429 Tb\n0.752356 0.887722 0.626429 Tb\n0.247644 0.112278 0.373571 Tb\n0.252356 0.612278 0.373571 Tb\n0.248174 0.133971 0.875508 Pr\n0.251826 0.633971 0.875508 Pr\n0.748174 0.366029 0.124492 Pr\n0.751826 0.866029 0.124492 Pr\n0.989674 0.384249 0.864606 O\n0.510326 0.884249 0.864606 O\n0.505455 0.385291 0.862992 O\n0.994545 0.885291 0.862992 O\n0.500580 0.137112 0.611606 O\n0.988237 0.143137 0.604473 O\n0.999420 0.637112 0.611606 O\n0.511763 0.643137 0.604473 O\n0.488237 0.356863 0.395527 O\n0.000580 0.362888 0.388394 O\n0.011763 0.856863 0.395527 O\n0.499420 0.862888 0.388394 O\n0.005455 0.114709 0.137008 O\n0.494545 0.614709 0.137008 O\n0.489674 0.115751 0.135394 O\n0.010326 0.615751 0.135394 O\n",
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{
"id": "mp-1238898",
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"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n5.968709 0.000000 0.000000\n0.000000 9.501710 0.000000\n0.000000 0.000000 11.528597\nTi Cr Ag S\n4 4 4 16\ndirect\n0.131581 0.250000 0.965377 Ti\n0.868418 0.750000 0.034623 Ti\n0.368418 0.750000 0.465377 Ti\n0.631582 0.250000 0.534623 Ti\n0.997961 0.750000 0.268381 Cr\n0.002039 0.250000 0.731618 Cr\n0.502039 0.250000 0.768382 Cr\n0.497961 0.750000 0.231619 Cr\n0.180081 0.250000 0.362613 Ag\n0.819919 0.750000 0.637387 Ag\n0.319919 0.750000 0.862613 Ag\n0.680081 0.250000 0.137387 Ag\n0.241176 0.420790 0.833533 S\n0.758824 0.579210 0.166467 S\n0.258824 0.579210 0.333533 S\n0.741176 0.420790 0.666467 S\n0.741176 0.079210 0.666467 S\n0.258824 0.920790 0.333533 S\n0.758824 0.920790 0.166467 S\n0.241176 0.079210 0.833533 S\n0.751970 0.250000 0.352938 S\n0.248030 0.750000 0.647062 S\n0.748030 0.750000 0.852938 S\n0.251970 0.250000 0.147062 S\n0.239839 0.750000 0.077302 S\n0.760161 0.250000 0.922698 S\n0.260161 0.250000 0.577302 S\n0.739839 0.750000 0.422698 S\n",
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{
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"structure_string": "Hf1 C1\n1.0\n1.615365 -2.797895 0.000000\n1.615365 2.797895 0.000000\n0.000000 0.000000 2.916530\nHf C\n1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666667 0.500000 C\n",
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"formula_full": "Hf1 C1",
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{
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"created_at": "2022-09-04T14:44:04.421298Z",
"structure_string": "Na2 U1 Te2 O10\n1.0\n0.000000 -3.934859 0.000000\n-6.467640 1.967430 0.309005\n-0.167938 0.000000 -8.606547\nNa U Te O\n2 1 2 10\ndirect\n0.092604 0.185207 0.931080 Na\n0.527423 0.054847 0.499423 Na\n0.809930 0.619861 0.718109 U\n0.239591 0.479182 0.363856 Te\n0.377889 0.755779 0.071833 Te\n0.950421 0.900842 0.689661 O\n0.227652 0.455303 0.135497 O\n0.859573 0.719146 0.024357 O\n0.669301 0.338603 0.749177 O\n0.101337 0.202675 0.402095 O\n0.300016 0.600032 0.574759 O\n0.389536 0.779071 0.300316 O\n0.516417 0.032835 0.035375 O\n0.318614 0.637228 0.860525 O\n0.756415 0.512829 0.410518 O\n",
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"formula_full": "Na2 U1 Te2 O10",
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{
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"created_at": "2022-09-04T14:44:04.423775Z",
"structure_string": "La2 Zn2 Cr2 Fe2 O12\n1.0\n5.525538 0.000000 0.000000\n0.000000 5.356100 0.000000\n0.000000 5.323164 7.645156\nLa Zn Cr Fe O\n2 2 2 2 12\ndirect\n0.283753 0.237010 0.752238 La\n0.716247 0.237010 0.252238 La\n0.778612 0.773177 0.751499 Zn\n0.221388 0.773177 0.251499 Zn\n0.759765 0.497368 0.501439 Cr\n0.240235 0.497368 0.001439 Cr\n0.751188 0.996959 0.001151 Fe\n0.248812 0.996959 0.501151 Fe\n0.268087 0.394852 0.240960 O\n0.448527 0.137636 0.059099 O\n0.461143 0.748090 0.442364 O\n0.538857 0.748090 0.942364 O\n0.551473 0.137636 0.559099 O\n0.731913 0.394852 0.740960 O\n0.785344 0.664471 0.257030 O\n0.987167 0.826746 0.440569 O\n0.985578 0.223690 0.053651 O\n0.014422 0.223690 0.553651 O\n0.012833 0.826746 0.940569 O\n0.214656 0.664471 0.757030 O\n",
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{
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"structure_string": "Ca1 Ce1 V2 O8\n1.0\n-3.648331 3.648331 3.215381\n3.648331 -3.648331 3.215381\n3.648331 3.648331 -3.215381\nCa Ce V O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ce\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.929464 0.608194 0.678729 O\n0.479326 0.667206 0.812119 O\n0.855087 0.667206 0.187881 O\n0.929464 0.250735 0.321271 O\n0.332794 0.144913 0.812119 O\n0.749265 0.070536 0.678729 O\n0.391806 0.070536 0.321271 O\n0.332794 0.520674 0.187881 O\n",
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"formula_full": "Ca1 Ce1 V2 O8",
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{
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"structure_string": "Nd1 Lu1 Mg2\n1.0\n0.000000 3.806020 3.806020\n3.806020 0.000000 3.806020\n3.806020 3.806020 0.000000\nNd Lu Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Li8 Fe2 Te2 W4 O24\n1.0\n5.492750 -0.013251 -0.003770\n0.589424 9.162020 -0.003911\n0.597634 3.268477 8.574470\nLi Fe Te W O\n8 2 2 4 24\ndirect\n0.588774 0.623227 0.633479 Li\n0.593511 0.146695 0.130662 Li\n0.048315 0.147829 0.658537 Li\n0.066153 0.651443 0.151160 Li\n0.599697 0.893473 0.906057 Li\n0.586278 0.408186 0.402087 Li\n0.946170 0.354490 0.857173 Li\n0.961917 0.863500 0.350156 Li\n0.014138 0.504659 0.497457 Fe\n0.014886 0.999836 0.001052 Fe\n0.523088 0.003964 0.506881 Te\n0.497100 0.501525 0.004800 Te\n0.016775 0.741455 0.751851 W\n0.007698 0.252733 0.256998 W\n0.498766 0.252053 0.752290 W\n0.501969 0.760824 0.245466 W\n0.830540 0.866894 0.559629 O\n0.787561 0.365423 0.060776 O\n0.986752 0.920250 0.810858 O\n0.982249 0.438866 0.301452 O\n0.188528 0.185239 0.860451 O\n0.194932 0.689764 0.361093 O\n0.314528 0.773380 0.648030 O\n0.307280 0.312484 0.122383 O\n0.313895 0.371467 0.571437 O\n0.312688 0.864525 0.063236 O\n0.509153 0.061391 0.699517 O\n0.484448 0.557289 0.187490 O\n0.490813 0.438579 0.820413 O\n0.514696 0.942230 0.293722 O\n0.689253 0.132656 0.926667 O\n0.684123 0.628313 0.419948 O\n0.678537 0.682385 0.880059 O\n0.677451 0.199036 0.367910 O\n0.792111 0.322171 0.625094 O\n0.801049 0.815097 0.118629 O\n0.961605 0.566302 0.689891 O\n0.989316 0.078169 0.185577 O\n0.176832 0.612324 0.949326 O\n0.151224 0.141077 0.441503 O\n",
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"formula_full": "Li8 Fe2 Te2 W4 O24",
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{
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"structure_string": "Ac1 In1 Hg2\n1.0\n0.000000 3.850289 3.850289\n3.850289 0.000000 3.850289\n3.850289 3.850289 0.000000\nAc In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
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"id": "mp-651332",
"created_at": "2022-09-04T14:44:04.248911Z",
"structure_string": "Se16 Br64\n1.0\n5.380782 -9.319788 0.000000\n5.380782 9.319788 0.000000\n0.000000 0.000000 31.501381\nSe Br\n16 64\ndirect\n0.958341 0.218227 0.913998 Se\n0.921660 0.559239 0.604981 Se\n0.259886 0.041659 0.913998 Se\n0.000000 0.000000 0.298717 Se\n0.559239 0.921660 0.104981 Se\n0.740114 0.781773 0.413998 Se\n0.218227 0.958341 0.413998 Se\n0.041659 0.259886 0.413998 Se\n0.637579 0.078340 0.604981 Se\n0.362421 0.440761 0.104981 Se\n0.000000 0.000000 0.798717 Se\n0.333333 0.666667 0.219421 Se\n0.666667 0.333333 0.719421 Se\n0.078340 0.637579 0.104981 Se\n0.440761 0.362421 0.604981 Se\n0.781773 0.740114 0.913998 Se\n0.437672 0.922372 0.560332 Br\n0.922372 0.437672 0.060332 Br\n0.484700 0.562328 0.560332 Br\n0.278411 0.861153 0.954178 Br\n0.856667 0.303230 0.658675 Br\n0.220457 0.188486 0.361329 Br\n0.991489 0.187117 0.259414 Br\n0.333333 0.666667 0.058799 Br\n0.582743 0.721589 0.954178 Br\n0.812883 0.804372 0.259414 Br\n0.008511 0.195628 0.759414 Br\n0.880744 0.495108 0.758531 Br\n0.917669 0.356368 0.861885 Br\n0.504892 0.385637 0.758531 Br\n0.811514 0.031971 0.361329 Br\n0.743444 0.924174 0.061980 Br\n0.082331 0.438698 0.361885 Br\n0.666667 0.333333 0.558799 Br\n0.899113 0.614461 0.154672 Br\n0.758496 0.167118 0.959532 Br\n0.591378 0.832882 0.459532 Br\n0.495108 0.880744 0.258531 Br\n0.515300 0.077628 0.060332 Br\n0.385637 0.504892 0.258531 Br\n0.721589 0.582743 0.454178 Br\n0.077628 0.515300 0.560332 Br\n0.643632 0.561302 0.861885 Br\n0.446563 0.143333 0.658675 Br\n0.000000 0.000000 0.461642 Br\n0.119256 0.614363 0.258531 Br\n0.100887 0.715348 0.654672 Br\n0.187117 0.991489 0.759414 Br\n0.000000 0.000000 0.961642 Br\n0.832882 0.591378 0.959532 Br\n0.356368 0.917669 0.361885 Br\n0.195628 0.008511 0.259414 Br\n0.417257 0.138847 0.454178 Br\n0.614461 0.899113 0.654672 Br\n0.303230 0.856667 0.158675 Br\n0.180730 0.256556 0.061980 Br\n0.241504 0.408622 0.459532 Br\n0.561302 0.643632 0.361885 Br\n0.284652 0.385539 0.654672 Br\n0.562328 0.484700 0.060332 Br\n0.256556 0.180730 0.561980 Br\n0.188486 0.220457 0.861329 Br\n0.438698 0.082331 0.861885 Br\n0.696770 0.553437 0.658675 Br\n0.614363 0.119256 0.758531 Br\n0.715348 0.100887 0.154672 Br\n0.143333 0.446563 0.158675 Br\n0.819270 0.075826 0.561980 Br\n0.553437 0.696770 0.158675 Br\n0.075826 0.819270 0.061980 Br\n0.385539 0.284652 0.154672 Br\n0.779543 0.968029 0.861329 Br\n0.968029 0.779543 0.361329 Br\n0.031971 0.811514 0.861329 Br\n0.167118 0.758496 0.459532 Br\n0.924174 0.743444 0.561980 Br\n0.138847 0.417257 0.954178 Br\n0.804372 0.812883 0.759414 Br\n0.861153 0.278411 0.454178 Br\n0.408622 0.241504 0.959532 Br\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Se",
"Br"
],
"chemical_system": "Br-Se",
"density": 3.351731375743245,
"density_atomic": 0.025320890045323403,
"volume": 3159.4466014742425,
"volume_molar": 23.783290197226894,
"formula_full": "Se16 Br64",
"formula_reduced": "SeBr4",
"formula_anonymous": "AB4",
"energy": -214.31182706,
"energy_per_atom": -2.67889783825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.58382705999998,
"band_gap": 2.1508000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.908000Z",
"spacegroup": 159
},
{
"id": "mp-705472",
"created_at": "2022-09-04T14:44:04.302527Z",
"structure_string": "As24 S24\n1.0\n6.813505 0.000000 0.000000\n1.808187 8.825212 0.000000\n2.746673 3.383187 26.844018\nAs S\n24 24\ndirect\n0.872578 0.168404 0.955122 As\n0.453402 0.190000 0.142907 As\n0.364685 0.739566 0.171329 As\n0.838345 0.080776 0.518806 As\n0.842476 0.389046 0.434911 As\n0.458812 0.173883 0.680966 As\n0.022075 0.679020 0.321278 As\n0.488418 0.217901 0.972479 As\n0.103493 0.337178 0.847753 As\n0.084269 0.600973 0.794505 As\n0.315832 0.659257 0.668715 As\n0.661766 0.284810 0.376612 As\n0.880242 0.549955 0.262205 As\n0.822076 0.865419 0.181526 As\n0.601592 0.738409 0.966011 As\n0.156636 0.135773 0.656503 As\n0.643713 0.744918 0.308043 As\n0.219384 0.449039 0.559451 As\n0.272797 0.807600 0.468103 As\n0.737569 0.813839 0.713321 As\n0.314013 0.243733 0.057566 As\n0.385012 0.997546 0.944445 As\n0.996732 0.688775 0.518641 As\n0.290029 0.819924 0.020524 As\n0.783567 0.093648 0.128335 S\n0.826739 0.723944 0.025348 S\n0.027707 0.009994 0.446732 S\n0.064184 0.531999 0.396455 S\n0.437945 0.960463 0.737724 S\n0.318177 0.476038 0.737692 S\n0.108770 0.875600 0.218624 S\n0.282382 0.031286 0.112244 S\n0.234723 0.628324 0.123600 S\n0.442245 0.501916 0.607170 S\n0.416161 0.883817 0.532502 S\n0.498419 0.087693 0.505858 S\n0.538503 0.509843 0.408330 S\n0.815516 0.384887 0.898708 S\n0.766586 0.108324 0.839297 S\n0.982494 0.200942 0.793785 S\n0.768026 0.606857 0.774249 S\n0.776894 0.331676 0.295342 S\n0.617676 0.953317 0.247018 S\n0.991627 0.354484 0.615457 S\n0.637461 0.698380 0.653362 S\n0.919656 0.868068 0.572551 S\n0.108548 0.670129 0.987524 S\n0.910948 0.986527 0.899273 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.641474837701,
"density_atomic": 0.02973705733639691,
"volume": 1614.1476090591523,
"volume_molar": 20.25130022744097,
"formula_full": "As24 S24",
"formula_reduced": "AsS",
"formula_anonymous": "AB",
"energy": -220.97500352,
"energy_per_atom": -4.603645906666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.90300352,
"band_gap": 0.944,
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"is_magnetic": false,
"total_magnetization": 0.0010425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.902000Z",
"spacegroup": 1
}
]
}