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{
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{
"id": "mp-4050",
"created_at": "2022-09-04T14:48:13.517961Z",
"structure_string": "Eu1 As2 Ru2\n1.0\n-2.107686 2.107686 5.380623\n2.107686 -2.107686 5.380623\n2.107686 2.107686 -5.380623\nEu As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.635532 0.635532 0.000000 As\n0.364468 0.364468 0.000000 As\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"formula_full": "Eu1 As2 Ru2",
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{
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"structure_string": "Mg4 Ti2\n1.0\n1.504753 -8.110673 0.000000\n1.504753 8.110673 0.000000\n0.000000 0.000000 5.062991\nMg Ti\n4 2\ndirect\n0.004811 0.995189 0.000000 Mg\n0.328764 0.671236 0.000000 Mg\n0.668288 0.331712 0.000000 Mg\n0.442550 0.557450 0.500000 Mg\n0.765035 0.234965 0.500000 Ti\n0.123885 0.876115 0.500000 Ti\n",
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"spacegroup": 38
},
{
"id": "mp-999054",
"created_at": "2022-09-04T14:48:13.536065Z",
"structure_string": "Ti2 Ga1 Co1\n1.0\n0.000000 3.061328 3.061328\n3.061328 0.000000 3.061328\n3.061328 3.061328 0.000000\nTi Ga Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Co\n",
"nsites": 4,
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"volume": 57.37987354888632,
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"formula_full": "Ti2 Ga1 Co1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:42.632000Z",
"spacegroup": 216
},
{
"id": "mp-559012",
"created_at": "2022-09-04T14:48:13.172790Z",
"structure_string": "Na8 Mn4 P8 O28\n1.0\n5.365206 0.007367 -0.493736\n3.277262 5.918275 6.795269\n-1.190381 -11.864848 5.004702\nNa Mn P O\n8 4 8 28\ndirect\n0.412721 0.730148 0.793993 Na\n0.912734 0.730149 0.293982 Na\n0.587294 0.269845 0.206023 Na\n0.087279 0.269854 0.705999 Na\n0.781994 0.966024 0.874475 Na\n0.281965 0.966018 0.374450 Na\n0.218015 0.033992 0.125556 Na\n0.718045 0.033985 0.625530 Na\n0.106795 0.363371 0.381556 Mn\n0.393054 0.636573 0.118444 Mn\n0.607195 0.363095 0.881303 Mn\n0.892781 0.636909 0.618708 Mn\n0.519086 0.611222 0.386446 P\n0.019068 0.611230 0.886474 P\n0.480935 0.388776 0.613525 P\n0.980915 0.388770 0.113550 P\n0.300686 0.865350 0.597435 P\n0.800708 0.865347 0.097472 P\n0.699280 0.134655 0.402531 P\n0.199329 0.134653 0.902564 P\n0.561109 0.832026 0.661232 O\n0.061215 0.831955 0.161211 O\n0.438791 0.168050 0.338789 O\n0.938891 0.167985 0.838771 O\n0.980436 0.330580 0.211202 O\n0.480393 0.330562 0.711164 O\n0.019613 0.669443 0.788833 O\n0.519580 0.669421 0.288796 O\n0.338295 0.759702 0.468778 O\n0.838305 0.759699 0.968775 O\n0.661714 0.240306 0.531224 O\n0.161726 0.240303 0.031221 O\n0.390586 0.481042 0.359744 O\n0.890588 0.481047 0.859727 O\n0.609411 0.518956 0.640269 O\n0.109417 0.518951 0.140256 O\n0.206118 0.420639 0.559196 O\n0.706204 0.420562 0.059136 O\n0.793810 0.579440 0.440860 O\n0.293879 0.579360 0.940798 O\n0.270660 0.973621 0.911390 O\n0.770691 0.973640 0.411397 O\n0.729345 0.026363 0.088605 O\n0.229341 0.026385 0.588609 O\n0.086867 0.820724 0.636903 O\n0.586874 0.820692 0.136886 O\n0.913125 0.179302 0.363113 O\n0.413135 0.179279 0.863096 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 3.007584525530715,
"density_atomic": 0.07907460188815336,
"volume": 607.0217092953985,
"volume_molar": 7.6157712036514384,
"formula_full": "Na8 Mn4 P8 O28",
"formula_reduced": "Na2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -353.91039923,
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"band_gap": 3.7426,
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"updated_at": "2021-11-28T01:38:43.807000Z",
"spacegroup": 2
},
{
"id": "mp-1043379",
"created_at": "2022-09-04T14:48:14.034865Z",
"structure_string": "Cr8 O12\n1.0\n1.503709 -4.946727 0.000000\n1.503709 4.946727 0.000000\n0.000000 0.000000 15.626667\nCr O\n8 12\ndirect\n0.633615 0.366385 0.044343 Cr\n0.366385 0.633615 0.955657 Cr\n0.633615 0.366385 0.455657 Cr\n0.366385 0.633615 0.544343 Cr\n0.094721 0.905279 0.644427 Cr\n0.905279 0.094721 0.355573 Cr\n0.905279 0.094721 0.144427 Cr\n0.094721 0.905279 0.855573 Cr\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.471946 0.528054 0.852027 O\n0.528054 0.471946 0.147973 O\n0.528054 0.471946 0.352027 O\n0.471946 0.528054 0.647973 O\n0.735154 0.264846 0.927253 O\n0.264846 0.735154 0.072747 O\n0.264846 0.735154 0.427253 O\n0.735154 0.264846 0.572747 O\n0.172452 0.827548 0.750000 O\n0.827548 0.172452 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cr",
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],
"chemical_system": "Cr-O",
"density": 4.342573234678696,
"density_atomic": 0.08603039168553096,
"volume": 232.47598445333713,
"volume_molar": 7.000015508487841,
"formula_full": "Cr8 O12",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -177.93603273,
"energy_per_atom": -8.8968016365,
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"updated_at": "2021-11-28T01:38:40.339000Z",
"spacegroup": 63
},
{
"id": "mp-1042599",
"created_at": "2022-09-04T14:48:14.073798Z",
"structure_string": "Mg8 Ta16 Co8 O56\n1.0\n14.772868 0.000000 0.000000\n0.000000 6.897021 0.000000\n0.000000 2.359998 12.016913\nMg Ta Co O\n8 16 8 56\ndirect\n0.513983 0.517913 0.766368 Mg\n0.877518 0.775706 0.592958 Mg\n0.377518 0.224294 0.907042 Mg\n0.122482 0.224294 0.407042 Mg\n0.622482 0.775706 0.092958 Mg\n0.986017 0.517913 0.266368 Mg\n0.486017 0.482087 0.233632 Mg\n0.013983 0.482087 0.733632 Mg\n0.906703 0.301978 0.525025 Ta\n0.021057 0.937714 0.819114 Ta\n0.478943 0.937714 0.319114 Ta\n0.978943 0.062286 0.180886 Ta\n0.729023 0.010344 0.699930 Ta\n0.229023 0.989656 0.800070 Ta\n0.270977 0.989656 0.300070 Ta\n0.770977 0.010344 0.199930 Ta\n0.521057 0.062286 0.680886 Ta\n0.150302 0.367989 0.993391 Ta\n0.650302 0.632011 0.506609 Ta\n0.849698 0.632011 0.006609 Ta\n0.406703 0.698022 0.974975 Ta\n0.593297 0.301978 0.025025 Ta\n0.093297 0.698022 0.474975 Ta\n0.349698 0.367989 0.493391 Ta\n0.639911 0.175605 0.413102 Co\n0.139911 0.824395 0.086898 Co\n0.360089 0.824395 0.586898 Co\n0.860089 0.175605 0.913102 Co\n0.773789 0.477373 0.281430 Co\n0.273789 0.522627 0.218570 Co\n0.226211 0.522627 0.718570 Co\n0.726211 0.477373 0.781430 Co\n0.019431 0.204066 0.519783 O\n0.519431 0.795934 0.980217 O\n0.980569 0.795934 0.480217 O\n0.480569 0.204066 0.019783 O\n0.906657 0.474325 0.626184 O\n0.406657 0.525675 0.873816 O\n0.093343 0.525675 0.373816 O\n0.593343 0.474325 0.126184 O\n0.882205 0.445297 0.380965 O\n0.382205 0.554703 0.119035 O\n0.117795 0.554703 0.619035 O\n0.617795 0.445297 0.880965 O\n0.243917 0.237582 0.490751 O\n0.743917 0.762418 0.009249 O\n0.756083 0.762418 0.509249 O\n0.256083 0.237582 0.990751 O\n0.377536 0.494251 0.346831 O\n0.877536 0.505749 0.153169 O\n0.622464 0.505749 0.653169 O\n0.122464 0.494251 0.846831 O\n0.324736 0.552013 0.585120 O\n0.467967 0.811449 0.687717 O\n0.824736 0.447987 0.914880 O\n0.175264 0.552013 0.085120 O\n0.470623 0.225222 0.770685 O\n0.970623 0.774778 0.729315 O\n0.529377 0.774778 0.229315 O\n0.029377 0.225222 0.270685 O\n0.448108 0.198667 0.549296 O\n0.948108 0.801333 0.950704 O\n0.551892 0.801333 0.450704 O\n0.051892 0.198667 0.049296 O\n0.882011 0.964137 0.283456 O\n0.382011 0.035863 0.216544 O\n0.117989 0.035863 0.716544 O\n0.617989 0.964137 0.783456 O\n0.728288 0.188653 0.287164 O\n0.228288 0.811347 0.212836 O\n0.271712 0.811347 0.712836 O\n0.771712 0.188653 0.787164 O\n0.672087 0.083778 0.080614 O\n0.172087 0.916222 0.419386 O\n0.327913 0.916222 0.919386 O\n0.827913 0.083778 0.580614 O\n0.724246 0.757001 0.236108 O\n0.224246 0.242999 0.263892 O\n0.275754 0.242999 0.763892 O\n0.775754 0.757001 0.736108 O\n0.866759 0.092987 0.079403 O\n0.366759 0.907013 0.420597 O\n0.133241 0.907013 0.920597 O\n0.633241 0.092987 0.579403 O\n0.032033 0.811449 0.187717 O\n0.532033 0.188551 0.312283 O\n0.967967 0.188551 0.812283 O\n0.675264 0.447987 0.414880 O\n",
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"volume": 1224.38861486485,
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"formula_full": "Mg8 Ta16 Co8 O56",
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"energy": -785.25257466,
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{
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"structure_string": "V6 Zn3 Fe4 O24\n1.0\n6.767840 0.000000 0.000000\n-1.733476 7.955916 0.000000\n-2.571270 -3.276824 9.032469\nV Zn Fe O\n6 3 4 24\ndirect\n0.895289 0.902031 0.666151 V\n0.104711 0.097969 0.333849 V\n0.222474 0.659323 0.270874 V\n0.777527 0.340677 0.729126 V\n0.595289 0.272931 0.127892 V\n0.404711 0.727069 0.872108 V\n0.000000 0.500000 0.500000 Zn\n0.715027 0.708323 0.203659 Zn\n0.284973 0.291677 0.796341 Zn\n0.380031 0.951416 0.607560 Fe\n0.619969 0.048584 0.392440 Fe\n0.042525 0.209149 0.015138 Fe\n0.957475 0.790851 0.984862 Fe\n0.074109 0.056227 0.143880 O\n0.925891 0.943773 0.856120 O\n0.557424 0.136485 0.231449 O\n0.442576 0.863515 0.768551 O\n0.180180 0.440291 0.183260 O\n0.819820 0.559709 0.816740 O\n0.982921 0.277253 0.833112 O\n0.017079 0.722747 0.166888 O\n0.235850 0.783505 0.966351 O\n0.764150 0.216495 0.033649 O\n0.869821 0.973160 0.348174 O\n0.130179 0.026840 0.651826 O\n0.526994 0.223715 0.729178 O\n0.473006 0.776285 0.270822 O\n0.346281 0.253800 0.995522 O\n0.653719 0.746200 0.004478 O\n0.332494 0.040394 0.425864 O\n0.667506 0.959606 0.574136 O\n0.213773 0.698508 0.454964 O\n0.786227 0.301492 0.545036 O\n0.720495 0.489995 0.252838 O\n0.279505 0.510005 0.747162 O\n0.124412 0.312478 0.415937 O\n0.875588 0.687522 0.584063 O\n",
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"formula_full": "V6 Zn3 Fe4 O24",
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{
"id": "mp-669573",
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"structure_string": "Eu1 Bi2 I1 O4\n1.0\n3.980263 0.000000 0.000000\n0.000000 3.980263 0.000000\n0.000000 0.000000 9.805730\nEu Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.258150 Bi\n0.500000 0.500000 0.741850 Bi\n0.000000 0.000000 0.500000 I\n0.500000 0.000000 0.853019 O\n0.000000 0.500000 0.853019 O\n0.500000 0.000000 0.146981 O\n0.000000 0.500000 0.146981 O\n",
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"formula_full": "Eu1 Bi2 I1 O4",
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{
"id": "mp-1183392",
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"structure_string": "Ba1 Sr2 Eu1\n1.0\n0.000000 4.791989 4.791989\n4.791989 0.000000 4.791989\n4.791989 4.791989 0.000000\nBa Sr Eu\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Eu\n",
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{
"id": "mp-1224665",
"created_at": "2022-09-04T14:48:13.947112Z",
"structure_string": "Lu12 Co31 Sn16\n1.0\n-0.002475 0.001289 -7.454138\n-4.353366 -7.540207 -0.000143\n-13.141241 7.587051 -0.005682\nLu Co Sn\n12 31 16\ndirect\n0.497624 0.287509 0.238011 Lu\n0.505273 0.785218 0.738676 Lu\n0.497607 0.712452 0.238044 Lu\n0.505259 0.214734 0.738746 Lu\n0.498959 0.499903 0.024565 Lu\n0.504704 0.999892 0.522882 Lu\n0.998842 0.212569 0.261951 Lu\n0.994741 0.709607 0.763274 Lu\n0.998858 0.787360 0.261997 Lu\n0.994805 0.290382 0.763317 Lu\n0.995645 0.999850 0.473199 Lu\n0.999152 0.499989 0.975704 Lu\n0.032000 0.651347 0.450395 Co\n0.032501 0.150225 0.949374 Co\n0.031996 0.348846 0.450471 Co\n0.032449 0.849877 0.949419 Co\n0.029368 0.999971 0.099933 Co\n0.032640 0.500021 0.598786 Co\n0.530489 0.848755 0.049959 Co\n0.528696 0.348067 0.550659 Co\n0.530455 0.151277 0.049936 Co\n0.528713 0.652022 0.550695 Co\n0.528748 0.500003 0.400538 Co\n0.527990 0.000028 0.899620 Co\n0.339502 0.743290 0.420600 Co\n0.340786 0.240831 0.918349 Co\n0.339474 0.256733 0.420614 Co\n0.340693 0.759271 0.918364 Co\n0.342097 0.000015 0.161878 Co\n0.338971 0.500022 0.661250 Co\n0.843710 0.757713 0.080415 Co\n0.847970 0.257917 0.580809 Co\n0.843652 0.242290 0.080432 Co\n0.847983 0.742125 0.580830 Co\n0.845126 0.499997 0.338338 Co\n0.848065 0.999961 0.837897 Co\n0.786743 0.000007 0.999001 Co\n0.786368 0.500045 0.500058 Co\n0.285864 0.000023 0.999167 Co\n0.285351 0.500026 0.502071 Co\n0.656751 0.999955 0.333258 Co\n0.657805 0.499972 0.832189 Co\n0.151655 0.500023 0.167316 Co\n0.711921 0.756333 0.413621 Sn\n0.712328 0.258002 0.914308 Sn\n0.711924 0.243609 0.413600 Sn\n0.712280 0.741997 0.914354 Sn\n0.711298 0.999940 0.171709 Sn\n0.711428 0.499977 0.670533 Sn\n0.213755 0.741965 0.086355 Sn\n0.210179 0.228682 0.590631 Sn\n0.213692 0.258080 0.086403 Sn\n0.210146 0.771235 0.590586 Sn\n0.213541 0.499987 0.328500 Sn\n0.209432 0.999989 0.819620 Sn\n0.303200 0.999980 0.333255 Sn\n0.303198 0.500024 0.833952 Sn\n0.801287 0.500065 0.166540 Sn\n0.805115 0.999964 0.666393 Sn\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Lu",
"Co",
"Sn"
],
"chemical_system": "Co-Lu-Sn",
"density": 9.82326599798331,
"density_atomic": 0.05990958497608372,
"volume": 984.8173714365266,
"volume_molar": 10.052048870650792,
"formula_full": "Lu12 Co31 Sn16",
"formula_reduced": "Lu12Co31Sn16",
"formula_anonymous": "A12B16C31",
"energy": -355.5249262,
"energy_per_atom": -6.0258462067796605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.5249262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0789614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.533000Z",
"spacegroup": 6
},
{
"id": "mp-861531",
"created_at": "2022-09-04T14:48:13.292793Z",
"structure_string": "Li4 V2 H4 O2 F10\n1.0\n5.786090 0.000000 0.000000\n2.192695 5.384092 0.000000\n0.643155 0.346666 7.815700\nLi V H O F\n4 2 4 2 10\ndirect\n0.733106 0.846541 0.443742 Li\n0.838642 0.722819 0.949826 Li\n0.273603 0.280195 0.000578 Li\n0.271474 0.206351 0.533235 Li\n0.773824 0.234645 0.749882 V\n0.238036 0.771650 0.245999 V\n0.204828 0.863777 0.840139 H\n0.128356 0.783981 0.662847 H\n0.863587 0.202665 0.336418 H\n0.787554 0.125073 0.161363 H\n0.069275 0.895167 0.760932 O\n0.885200 0.060870 0.263898 O\n0.399665 0.960299 0.368086 F\n0.298904 0.933638 0.029110 F\n0.976165 0.397479 0.853822 F\n0.101651 0.675429 0.469262 F\n0.482419 0.519902 0.766412 F\n0.538724 0.498009 0.238757 F\n0.917659 0.301413 0.527184 F\n0.078149 0.586252 0.118505 F\n0.670581 0.102378 0.973332 F\n0.588793 0.060169 0.634376 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.425607505568067,
"density_atomic": 0.09035603043299942,
"volume": 243.48125846800437,
"volume_molar": 6.664901867801201,
"formula_full": "Li4 V2 H4 O2 F10",
"formula_reduced": "Li2VH2OF5",
"formula_anonymous": "ABC2D2E5",
"energy": -126.13039525,
"energy_per_atom": -5.7331997840909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -116.73639525,
"band_gap": 2.3994,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.344000Z",
"spacegroup": 1
},
{
"id": "mp-1211419",
"created_at": "2022-09-04T14:48:13.569640Z",
"structure_string": "K4 Zn4 H4 Cl12\n1.0\n6.665984 0.000000 0.000000\n0.000000 8.987596 0.000000\n0.000000 0.000000 11.820897\nK Zn H Cl\n4 4 4 12\ndirect\n0.189202 0.013487 0.006578 K\n0.310798 0.986513 0.506578 K\n0.810798 0.513487 0.493422 K\n0.689202 0.486513 0.993422 K\n0.266840 0.390866 0.244399 Zn\n0.233160 0.609134 0.744399 Zn\n0.733160 0.890866 0.255601 Zn\n0.766840 0.109134 0.755601 Zn\n0.174141 0.566633 0.273939 H\n0.325859 0.433367 0.773939 H\n0.825859 0.066633 0.226061 H\n0.674141 0.933367 0.726061 H\n0.098676 0.080714 0.746075 Cl\n0.401324 0.919286 0.246075 Cl\n0.901324 0.580714 0.753925 Cl\n0.598676 0.419286 0.253925 Cl\n0.149935 0.364872 0.066874 Cl\n0.350065 0.635128 0.566874 Cl\n0.850065 0.864872 0.433126 Cl\n0.649935 0.135128 0.933126 Cl\n0.107492 0.272660 0.383751 Cl\n0.392508 0.727340 0.883751 Cl\n0.892508 0.772660 0.116249 Cl\n0.607492 0.227340 0.616249 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Zn",
"H",
"Cl"
],
"chemical_system": "Cl-H-K-Zn",
"density": 1.9871424643980802,
"density_atomic": 0.03388855096753814,
"volume": 708.2037831298721,
"volume_molar": 17.77042861988585,
"formula_full": "K4 Zn4 H4 Cl12",
"formula_reduced": "KZnHCl3",
"formula_anonymous": "ABCD3",
"energy": -73.42228874999999,
"energy_per_atom": -3.05926203125,
"energy_above_hull": null,
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"decomposes_to": null,
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"band_gap": 1.0095,
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"updated_at": "2021-11-28T01:39:59.839000Z",
"spacegroup": 19
}
]
}