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{
"id": "mp-1214229",
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"structure_string": "Be15 Nb6 Ni8\n1.0\n0.000000 5.362284 5.362284\n5.362284 0.000000 5.362284\n5.362284 5.362284 0.000000\nBe Nb Ni\n15 6 8\ndirect\n0.326355 0.326355 0.326355 Be\n0.673645 0.673645 0.673645 Be\n0.326355 0.326355 0.020936 Be\n0.326355 0.020936 0.326355 Be\n0.673645 0.673645 0.979064 Be\n0.673645 0.979064 0.673645 Be\n0.020936 0.326355 0.326355 Be\n0.979064 0.673645 0.673645 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.703467 0.296533 0.296533 Nb\n0.296533 0.703467 0.703467 Nb\n0.296533 0.703467 0.296533 Nb\n0.703467 0.296533 0.703467 Nb\n0.296533 0.296533 0.703467 Nb\n0.703467 0.703467 0.296533 Nb\n0.122808 0.122808 0.122808 Ni\n0.877192 0.877192 0.877192 Ni\n0.122808 0.122808 0.631576 Ni\n0.122808 0.631576 0.122808 Ni\n0.877192 0.877192 0.368424 Ni\n0.877192 0.368424 0.877192 Ni\n0.631576 0.122808 0.122808 Ni\n0.368424 0.877192 0.877192 Ni\n",
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{
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"structure_string": "Mn8 Co4 O16\n1.0\n6.164401 0.000000 0.000000\n0.649550 6.163320 0.000000\n0.059292 0.006649 8.270544\nMn Co O\n8 4 16\ndirect\n0.001049 0.005592 0.004108 Mn\n0.494490 0.250683 0.877119 Mn\n0.008177 0.256413 0.375662 Mn\n0.494444 0.744457 0.874450 Mn\n0.748555 0.000789 0.623079 Mn\n0.003826 0.748898 0.373507 Mn\n0.748764 0.501524 0.126638 Mn\n0.251516 0.999258 0.622901 Mn\n0.001428 0.501323 0.751468 Co\n0.498748 0.498556 0.498439 Co\n0.250674 0.499496 0.126675 Co\n0.498556 0.995682 0.246725 Co\n0.008235 0.234129 0.613885 O\n0.270712 0.990665 0.859158 O\n0.733373 0.509400 0.890456 O\n0.767114 0.992026 0.381645 O\n0.263416 0.491687 0.890872 O\n0.507697 0.235151 0.636452 O\n0.726575 0.006856 0.863163 O\n0.766612 0.490088 0.362315 O\n0.493072 0.763801 0.634610 O\n0.007904 0.727533 0.139159 O\n0.990714 0.766950 0.612699 O\n0.492915 0.265088 0.114231 O\n0.237047 0.508723 0.361676 O\n0.023111 0.292078 0.136393 O\n0.233609 0.009031 0.385808 O\n0.477665 0.714126 0.116710 O\n",
"nsites": 28,
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"formula_full": "Mn8 Co4 O16",
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"updated_at": "2021-11-28T01:35:01.392000Z",
"spacegroup": 1
},
{
"id": "mp-29646",
"created_at": "2022-09-04T14:40:30.134690Z",
"structure_string": "Hf4 As8\n1.0\n3.709353 0.000000 0.000000\n0.000000 6.829874 0.000000\n0.000000 0.000000 9.029562\nHf As\n4 8\ndirect\n0.250000 0.771978 0.161888 Hf\n0.750000 0.228022 0.838112 Hf\n0.250000 0.271978 0.338112 Hf\n0.750000 0.728022 0.661888 Hf\n0.250000 0.919544 0.852652 As\n0.750000 0.080456 0.147348 As\n0.250000 0.419544 0.647348 As\n0.750000 0.580456 0.352652 As\n0.750000 0.620487 0.957422 As\n0.250000 0.379513 0.042578 As\n0.750000 0.120487 0.542578 As\n0.250000 0.879513 0.457422 As\n",
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"formula_full": "Hf4 As8",
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},
{
"id": "mp-1238911",
"created_at": "2022-09-04T14:40:38.070001Z",
"structure_string": "Cu3 Ni1 F6\n1.0\n-2.751719 -4.414313 0.838850\n-3.624436 4.940338 -0.591917\n0.664389 1.749046 -6.762052\nCu Ni F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.882632 0.280030 0.819672 F\n0.117368 0.719970 0.180328 F\n0.961239 0.858617 0.749941 F\n0.038761 0.141383 0.250059 F\n0.575643 0.814666 0.945536 F\n0.424357 0.185334 0.054464 F\n",
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"formula_full": "Cu3 Ni1 F6",
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"updated_at": "2021-11-28T01:35:05.932000Z",
"spacegroup": 2
},
{
"id": "mp-1212195",
"created_at": "2022-09-04T14:40:30.318659Z",
"structure_string": "Ho10 Sb2 Pt4\n1.0\n-3.859222 3.859222 6.846998\n3.859222 -3.859222 6.846998\n3.859222 3.859222 -6.846998\nHo Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.796392 0.296392 0.816381 Ho\n0.203608 0.703608 0.183619 Ho\n0.480010 0.980010 0.183619 Ho\n0.296392 0.480010 0.500000 Ho\n0.019990 0.203608 0.500000 Ho\n0.519990 0.019990 0.816381 Ho\n0.703608 0.519990 0.500000 Ho\n0.980010 0.796392 0.500000 Ho\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137239 0.637239 0.774479 Pt\n0.862761 0.362761 0.225521 Pt\n0.637239 0.862761 0.500000 Pt\n0.362761 0.137239 0.500000 Pt\n",
"nsites": 16,
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"elements": [
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"density": 10.882137405077653,
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"volume": 407.9056455186826,
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"formula_full": "Ho10 Sb2 Pt4",
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"formula_anonymous": "AB2C5",
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{
"id": "mp-850289",
"created_at": "2022-09-04T14:40:38.149657Z",
"structure_string": "Li8 Ti4 Ni6 Sb6 O32\n1.0\n-3.065558 5.309691 -0.000014\n-0.031743 -0.018349 9.712783\n9.134603 5.273856 -0.041301\nLi Ti Ni Sb O\n8 4 6 6 32\ndirect\n0.500005 0.890562 0.173554 Li\n0.000005 0.890506 0.673526 Li\n0.500006 0.984505 0.484174 Li\n0.000009 0.984502 0.984136 Li\n0.500006 0.504190 0.491630 Li\n0.000006 0.504199 0.991635 Li\n0.000009 0.403486 0.324360 Li\n0.500004 0.403475 0.824361 Li\n0.500009 0.504058 0.177866 Ti\n0.000010 0.504032 0.677847 Ti\n0.000008 0.973285 0.359754 Ti\n0.499998 0.973257 0.859712 Ti\n0.999974 0.214214 0.827903 Ni\n0.243505 0.712336 0.418851 Ni\n0.756523 0.712338 0.418852 Ni\n0.500039 0.214223 0.327902 Ni\n0.743593 0.712352 0.918843 Ni\n0.256471 0.712333 0.918842 Ni\n0.000012 0.715726 0.174861 Sb\n0.500014 0.715694 0.674865 Sb\n0.746342 0.215946 0.081924 Sb\n0.246335 0.215932 0.581938 Sb\n0.253675 0.215942 0.081928 Sb\n0.753677 0.215928 0.581939 Sb\n0.500004 0.337773 0.008585 O\n0.000001 0.337712 0.508546 O\n0.500011 0.101544 0.162052 O\n0.000002 0.101561 0.662021 O\n0.500016 0.316860 0.496673 O\n0.000008 0.316834 0.996634 O\n0.000036 0.800956 0.005571 O\n0.500022 0.800932 0.505600 O\n0.000007 0.102367 0.155631 O\n0.500009 0.102339 0.655607 O\n0.500010 0.590412 0.327114 O\n0.000014 0.590392 0.827095 O\n0.000022 0.605803 0.332805 O\n0.500032 0.605816 0.832801 O\n0.000013 0.851162 0.487103 O\n0.500019 0.851178 0.987098 O\n0.752754 0.593469 0.092794 O\n0.252725 0.593442 0.592804 O\n0.247270 0.593464 0.092794 O\n0.747294 0.593438 0.592804 O\n0.719109 0.344611 0.232586 O\n0.219047 0.344547 0.732587 O\n0.280925 0.344609 0.232592 O\n0.780951 0.344548 0.732588 O\n0.214873 0.846528 0.259514 O\n0.714882 0.846503 0.759483 O\n0.785145 0.846525 0.259513 O\n0.285137 0.846498 0.759484 O\n0.248546 0.092711 0.419584 O\n0.748589 0.092708 0.919572 O\n0.751473 0.092714 0.419586 O\n0.251420 0.092710 0.919577 O\n",
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"formula_full": "Li8 Ti4 Ni6 Sb6 O32",
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{
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"structure_string": "Tb1 Mn6 Sn6\n1.0\n2.729105 -4.726948 0.000000\n2.729105 4.726948 0.000000\n0.000000 0.000000 9.002666\nTb Mn Sn\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.751198 Mn\n0.500000 0.500000 0.248802 Mn\n0.500000 0.000000 0.248802 Mn\n0.000000 0.500000 0.751198 Mn\n0.500000 0.000000 0.751198 Mn\n0.000000 0.500000 0.248802 Mn\n0.000000 0.000000 0.666832 Sn\n0.000000 0.000000 0.333168 Sn\n0.333333 0.666667 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.666667 0.333333 0.000000 Sn\n",
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"volume": 232.27485818685167,
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"formula_full": "Tb1 Mn6 Sn6",
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{
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"created_at": "2022-09-04T14:40:38.035826Z",
"structure_string": "Lu3 Co9\n1.0\n-2.460214 -4.261215 0.000000\n-4.920428 0.000000 0.000000\n-2.460214 -1.420405 -8.055420\nLu Co\n3 9\ndirect\n0.860264 0.860264 0.419207 Lu\n0.139736 0.139736 0.580793 Lu\n0.000000 0.000000 0.000000 Lu\n0.416593 0.416593 0.245722 Co\n0.921092 0.416593 0.245722 Co\n0.416593 0.921092 0.245722 Co\n0.583407 0.583407 0.754278 Co\n0.078908 0.583407 0.754278 Co\n0.583407 0.078908 0.754278 Co\n0.665419 0.665419 0.003744 Co\n0.334581 0.334581 0.996256 Co\n0.500000 0.500000 0.500000 Co\n",
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"formula_full": "Lu3 Co9",
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{
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"structure_string": "Cs1 In1 Br3\n1.0\n5.774009 0.000000 0.000000\n0.000000 5.774009 0.000000\n0.000000 0.000000 5.774409\nCs In Br\n1 1 3\ndirect\n0.500000 0.500000 0.005730 Cs\n0.000000 0.000000 0.514602 In\n0.000000 0.500000 0.513664 Br\n0.000000 0.000000 0.014031 Br\n0.500000 0.000000 0.513664 Br\n",
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{
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{
"id": "mp-768495",
"created_at": "2022-09-04T14:40:38.041166Z",
"structure_string": "Li6 Mn12 P12 O48\n1.0\n9.813850 7.880627 -0.349688\n-3.637076 8.305223 0.167113\n3.068572 -1.192486 7.937844\nLi Mn P O\n6 12 12 48\ndirect\n0.121452 0.870437 0.011304 Li\n0.237783 0.262989 0.493827 Li\n0.392399 0.618439 0.991860 Li\n0.501331 0.997854 0.497830 Li\n0.762297 0.737495 0.508552 Li\n0.863310 0.141234 0.988324 Li\n0.039622 0.897222 0.615883 Mn\n0.232548 0.487901 0.277200 Mn\n0.130085 0.487523 0.933403 Mn\n0.369007 0.014410 0.064457 Mn\n0.461945 0.601579 0.379669 Mn\n0.261697 0.011448 0.723618 Mn\n0.737323 0.989860 0.274736 Mn\n0.541715 0.395163 0.613971 Mn\n0.629544 0.990759 0.934344 Mn\n0.870346 0.516167 0.067219 Mn\n0.763877 0.508421 0.732087 Mn\n0.960269 0.103028 0.382962 Mn\n0.109203 0.227287 0.125958 P\n0.249337 0.871733 0.340196 P\n0.020862 0.265675 0.704581 P\n0.254142 0.625014 0.659170 P\n0.604732 0.739559 0.128646 P\n0.479136 0.230163 0.292779 P\n0.521008 0.769578 0.706862 P\n0.393127 0.267729 0.870369 P\n0.749240 0.377398 0.342595 P\n0.978580 0.734309 0.296070 P\n0.752216 0.120678 0.655297 P\n0.889669 0.771935 0.874840 P\n0.043102 0.351563 0.052726 O\n0.116404 0.924555 0.405438 O\n0.097319 0.635293 0.174372 O\n0.033109 0.123699 0.172575 O\n0.278349 0.880488 0.159941 O\n0.006007 0.257745 0.527194 O\n0.152999 0.307162 0.271515 O\n0.294363 0.981925 0.463007 O\n0.284697 0.389618 0.004326 O\n0.201200 0.805050 0.669783 O\n0.297899 0.690931 0.326778 O\n0.212751 0.510104 0.536872 O\n0.118837 0.337790 0.722197 O\n0.546885 0.860244 0.040848 O\n0.061932 0.098934 0.736435 O\n0.222668 0.621203 0.841246 O\n0.518243 0.653108 0.175326 O\n0.431373 0.398469 0.271763 O\n0.402047 0.863912 0.829051 O\n0.386660 0.578173 0.597481 O\n0.384843 0.149671 0.277166 O\n0.504199 0.767442 0.530231 O\n0.634058 0.835387 0.283474 O\n0.787395 0.900512 0.015990 O\n0.212709 0.099984 0.984893 O\n0.363050 0.168816 0.718220 O\n0.497308 0.231064 0.469395 O\n0.614279 0.851749 0.724222 O\n0.615917 0.422228 0.399798 O\n0.597709 0.132931 0.171325 O\n0.566382 0.602044 0.733145 O\n0.464043 0.374987 0.821759 O\n0.786940 0.385183 0.164254 O\n0.937865 0.899716 0.261751 O\n0.457939 0.150204 0.952652 O\n0.881496 0.660350 0.278155 O\n0.786606 0.490785 0.472657 O\n0.700900 0.301107 0.671044 O\n0.800082 0.195520 0.327750 O\n0.714318 0.616355 0.001143 O\n0.707434 0.011701 0.530212 O\n0.846268 0.690690 0.730195 O\n0.993081 0.742489 0.473647 O\n0.731356 0.096208 0.828059 O\n0.970296 0.869322 0.828093 O\n0.902669 0.364610 0.828218 O\n0.885181 0.073347 0.588450 O\n0.953766 0.645382 0.951149 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.442213956339475,
"density_atomic": 0.08784835836339185,
"volume": 887.8936550794346,
"volume_molar": 6.855154577947748,
"formula_full": "Li6 Mn12 P12 O48",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -619.8945567899999,
"energy_per_atom": -7.947366112692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.90255679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9977979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.928000Z",
"spacegroup": 1
},
{
"id": "mp-4911",
"created_at": "2022-09-04T14:40:38.065626Z",
"structure_string": "Th1 Cu2 Ge2\n1.0\n-2.098152 2.098152 5.061497\n2.098152 -2.098152 5.061497\n2.098152 2.098152 -5.061497\nTh Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.623992 0.623992 0.000000 Ge\n0.376008 0.376008 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Cu",
"Ge"
],
"chemical_system": "Cu-Ge-Th",
"density": 9.397665166471906,
"density_atomic": 0.056099260259995946,
"volume": 89.12773496169379,
"volume_molar": 10.734795311185865,
"formula_full": "Th1 Cu2 Ge2",
"formula_reduced": "Th(CuGe)2",
"formula_anonymous": "AB2C2",
"energy": -27.273862800000003,
"energy_per_atom": -5.45477256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.273862800000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.310000Z",
"spacegroup": 139
}
]
}