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{
"id": "mp-754370",
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"structure_string": "Ba6 Ge2 O10\n1.0\n-3.702065 3.702065 5.898933\n3.702065 -3.702065 5.898933\n3.702065 3.702065 -5.898933\nBa Ge O\n6 2 10\ndirect\n0.818437 0.318437 0.136874 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.318437 0.181563 0.500000 Ba\n0.681563 0.818437 0.500000 Ba\n0.181563 0.681563 0.863126 Ba\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.522931 0.022931 0.231058 O\n0.977069 0.208127 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.708127 0.477069 0.500000 O\n0.791873 0.291873 0.768942 O\n0.291873 0.522931 0.500000 O\n0.208127 0.708127 0.231058 O\n0.022931 0.791873 0.500000 O\n0.477069 0.977069 0.768942 O\n",
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"spacegroup": 140
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{
"id": "mp-759597",
"created_at": "2022-09-04T14:39:36.301085Z",
"structure_string": "Li12 Ti3 Cr15 O36\n1.0\n-8.901318 0.000000 0.000000\n4.448128 7.721962 0.000000\n-0.031642 -0.067065 -10.260133\nLi Ti Cr O\n12 3 15 36\ndirect\n0.942244 0.563428 0.272805 Li\n0.442598 0.560584 0.230021 Li\n0.557402 0.439416 0.769979 Li\n0.057756 0.436572 0.727195 Li\n0.265714 0.206303 0.277535 Li\n0.762921 0.204432 0.225509 Li\n0.215367 0.119166 0.770622 Li\n0.713498 0.115999 0.726316 Li\n0.286502 0.884001 0.273684 Li\n0.784633 0.880834 0.229378 Li\n0.237079 0.795568 0.774491 Li\n0.734286 0.793697 0.722465 Li\n0.661752 0.334617 0.002027 Ti\n0.000000 0.000000 0.000000 Ti\n0.338248 0.665383 0.997973 Ti\n0.501380 0.332886 0.496705 Cr\n0.165146 0.333352 0.498877 Cr\n0.833828 0.335228 0.500202 Cr\n0.000803 0.332841 0.002334 Cr\n0.332337 0.334226 0.000071 Cr\n0.835245 0.002668 0.498407 Cr\n0.500000 0.000000 0.500000 Cr\n0.164755 0.997332 0.501593 Cr\n0.335432 0.002026 0.002909 Cr\n0.664568 0.997974 0.997091 Cr\n0.166172 0.664772 0.499798 Cr\n0.834854 0.666648 0.501123 Cr\n0.498620 0.667114 0.503295 Cr\n0.999197 0.667159 0.997666 Cr\n0.667663 0.665774 0.999929 Cr\n0.952074 0.554039 0.600346 O\n0.613743 0.559672 0.603243 O\n0.115981 0.558692 0.896109 O\n0.446722 0.556026 0.896935 O\n0.769957 0.547150 0.898562 O\n0.267750 0.555659 0.599343 O\n0.732250 0.444341 0.400657 O\n0.230043 0.452850 0.101438 O\n0.553278 0.443974 0.103065 O\n0.884019 0.441308 0.103891 O\n0.047926 0.445961 0.399654 O\n0.386257 0.440328 0.396757 O\n0.278546 0.221584 0.598829 O\n0.938684 0.227553 0.603154 O\n0.445509 0.226266 0.894767 O\n0.777309 0.222981 0.900030 O\n0.108947 0.215972 0.899195 O\n0.619470 0.225665 0.597635 O\n0.057992 0.109662 0.402910 O\n0.561775 0.116685 0.101349 O\n0.883641 0.105059 0.104492 O\n0.218696 0.111298 0.102424 O\n0.726810 0.115973 0.399686 O\n0.380121 0.104375 0.396181 O\n0.273190 0.884027 0.600314 O\n0.619879 0.895625 0.603819 O\n0.781304 0.888702 0.897576 O\n0.116359 0.894941 0.895508 O\n0.438225 0.883315 0.898651 O\n0.942008 0.890338 0.597090 O\n0.380530 0.774335 0.402365 O\n0.891053 0.784028 0.100805 O\n0.222691 0.777019 0.099970 O\n0.554491 0.773734 0.105233 O\n0.061316 0.772447 0.396846 O\n0.721454 0.778416 0.401171 O\n",
"nsites": 66,
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"elements": [
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],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.7268654299797923,
"density_atomic": 0.09358558693604101,
"volume": 705.2368015291312,
"volume_molar": 6.43490195142517,
"formula_full": "Li12 Ti3 Cr15 O36",
"formula_reduced": "Li4TiCr5O12",
"formula_anonymous": "AB4C5D12",
"energy": -531.50828947,
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"updated_at": "2021-11-28T01:34:29.840000Z",
"spacegroup": 2
},
{
"id": "mp-1105275",
"created_at": "2022-09-04T14:39:33.011382Z",
"structure_string": "K3 Re1 C4 N4 O2\n1.0\n-0.720467 0.422665 -7.022076\n5.869704 7.847435 1.629594\n2.873571 -5.797958 3.416265\nK Re C N O\n3 1 4 4 2\ndirect\n0.500000 0.500000 0.500000 K\n0.638992 0.916631 0.259482 K\n0.361008 0.083369 0.740518 K\n0.000000 0.000000 0.000000 Re\n0.073321 0.799455 0.985791 C\n0.926679 0.200545 0.014209 C\n0.611726 0.851217 0.768643 C\n0.388274 0.148783 0.231357 C\n0.118460 0.690392 0.979395 N\n0.881540 0.309608 0.020605 N\n0.398993 0.767399 0.655434 N\n0.601007 0.232601 0.344566 N\n0.029582 0.033468 0.274316 O\n0.970418 0.966532 0.725684 O\n",
"nsites": 14,
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],
"chemical_system": "C-K-N-O-Re",
"density": 2.0013922434824214,
"density_atomic": 0.038386879492413095,
"volume": 364.7079467026489,
"volume_molar": 15.688018509528067,
"formula_full": "K3 Re1 C4 N4 O2",
"formula_reduced": "K3ReC4(N2O)2",
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"updated_at": "2021-11-28T01:34:26.264000Z",
"spacegroup": 2
},
{
"id": "mp-1267366",
"created_at": "2022-09-04T14:39:33.015352Z",
"structure_string": "Mg2 Co2 Si2 O10\n1.0\n3.512990 0.070594 -4.195108\n3.149873 -6.024490 0.020813\n0.167848 0.103959 -8.345951\nMg Co Si O\n2 2 2 10\ndirect\n0.386574 0.254750 0.739882 Mg\n0.611945 0.716672 0.251703 Mg\n0.499362 0.485485 0.995867 Co\n0.499142 0.985477 0.995589 Co\n0.551101 0.230906 0.317929 Si\n0.447067 0.740020 0.673508 Si\n0.523180 0.033849 0.229312 O\n0.690728 0.391868 0.139859 O\n0.472925 0.937990 0.762633 O\n0.307623 0.579500 0.852122 O\n0.897213 0.590956 0.337500 O\n0.126558 0.829769 0.676031 O\n0.101805 0.379482 0.654071 O\n0.872033 0.139813 0.314989 O\n0.456673 0.745402 0.094320 O\n0.542802 0.225188 0.896698 O\n",
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"elements": [
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],
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"volume": 172.86614418794835,
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"formula_full": "Mg2 Co2 Si2 O10",
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{
"id": "mp-1232439",
"created_at": "2022-09-04T14:39:33.018396Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.745272 -0.200481 -1.598286\n0.195926 5.807722 -1.474167\n0.117352 0.091003 6.541880\nLi Mn O\n7 5 12\ndirect\n0.166679 0.166686 0.666738 Li\n0.166668 0.666671 0.666708 Li\n0.666692 0.166688 0.666737 Li\n0.832550 0.327781 0.337036 Li\n0.500796 0.005552 0.996305 Li\n0.502049 0.490188 0.986604 Li\n0.831294 0.843126 0.346726 Li\n0.992290 0.490661 0.994402 Mn\n0.341009 0.842635 0.338871 Mn\n0.666681 0.666671 0.666689 Mn\n0.993530 0.998003 0.000575 Mn\n0.339779 0.335346 0.332729 Mn\n0.896539 0.895498 0.685690 O\n0.436787 0.437835 0.647593 O\n0.558126 0.083675 0.326025 O\n0.775117 0.249528 0.007265 O\n0.244606 0.268832 0.006200 O\n0.088747 0.064478 0.327101 O\n0.910441 0.433254 0.678373 O\n0.422878 0.900087 0.654902 O\n0.587406 0.611175 0.353044 O\n0.745913 0.722169 0.980268 O\n0.232934 0.754585 0.018979 O\n0.100489 0.578878 0.314440 O\n",
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"formula_full": "Li7 Mn5 O12",
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{
"id": "mp-1234862",
"created_at": "2022-09-04T14:39:33.019236Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.308205 0.004253 -5.312192\n5.312226 -5.311944 0.000196\n-5.253302 -5.252970 -0.050897\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.233207 0.354489 0.414123 Sm\n0.232538 0.878805 0.415154 Sm\n0.707413 0.354062 0.412913 Sm\n0.279980 0.640471 0.082564 Mg\n0.734620 0.366757 0.894760 Bi\n0.762584 0.881477 0.355409 Ru\n0.240763 0.883511 0.876390 Ru\n0.240801 0.357705 0.876456 Ru\n0.767791 0.884057 0.877089 Ru\n0.499032 0.249501 0.250052 O\n0.052852 0.526657 0.419663 O\n0.931891 0.966206 0.536178 O\n0.499055 0.532625 0.535866 O\n0.499191 0.966986 0.535849 O\n0.070559 0.535409 0.968917 O\n0.497176 0.963085 0.968719 O\n0.496605 0.534404 0.969265 O\n0.592901 0.796705 0.203157 O\n0.999729 0.199188 0.198562 O\n0.999775 0.800820 0.198571 O\n0.407776 0.204178 0.798565 O\n0.997254 0.794137 0.800542 O\n0.997577 0.203765 0.800124 O\n",
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"formula_full": "Sm3 Mg1 Bi1 Ru4 O14",
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{
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"structure_string": "Nb1 Mo2 W1\n1.0\n-4.598964 5.462716 6.923810\n4.598964 -5.462716 6.923810\n4.598964 5.462716 -6.923810\nNb Mo W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.250230 0.250230 Mo\n0.000000 0.749770 0.749770 Mo\n0.000000 0.500000 0.500000 W\n",
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{
"id": "mp-1210793",
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"structure_string": "Sm22 In12 Ge8\n1.0\n-5.908714 5.908714 8.265196\n5.908714 -5.908714 8.265196\n5.908714 5.908714 -8.265196\nSm In Ge\n22 12 8\ndirect\n0.164199 0.164199 0.000000 Sm\n0.835801 0.835801 0.000000 Sm\n0.563825 0.312920 0.250905 Sm\n0.436175 0.687080 0.749095 Sm\n0.062015 0.312920 0.749095 Sm\n0.312920 0.062015 0.749095 Sm\n0.937985 0.687080 0.250905 Sm\n0.687080 0.937985 0.250905 Sm\n0.312920 0.563825 0.250905 Sm\n0.687080 0.436175 0.749095 Sm\n0.444697 0.099467 0.345230 Sm\n0.555303 0.900533 0.654770 Sm\n0.754237 0.099467 0.654770 Sm\n0.099467 0.754237 0.654770 Sm\n0.245763 0.900533 0.345230 Sm\n0.900533 0.245763 0.345230 Sm\n0.099467 0.444697 0.345230 Sm\n0.900533 0.555303 0.654770 Sm\n0.331738 0.331738 0.663475 Sm\n0.668262 0.668262 0.336525 Sm\n0.331738 0.668262 0.000000 Sm\n0.668262 0.331738 0.000000 Sm\n0.377857 0.377857 0.413829 In\n0.622143 0.622143 0.586171 In\n0.964027 0.964027 0.586171 In\n0.377857 0.964027 0.000000 In\n0.035973 0.622143 0.000000 In\n0.035973 0.035973 0.413829 In\n0.622143 0.035973 0.000000 In\n0.964027 0.377857 0.000000 In\n0.128725 0.128725 0.257449 In\n0.871275 0.871275 0.742551 In\n0.128725 0.871275 0.000000 In\n0.871275 0.128725 0.000000 In\n0.500000 0.153985 0.653985 Ge\n0.500000 0.846015 0.346015 Ge\n0.153985 0.500000 0.653985 Ge\n0.846015 0.500000 0.346015 Ge\n0.379203 0.379203 0.000000 Ge\n0.620797 0.620797 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
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{
"id": "mp-1520949",
"created_at": "2022-09-04T14:39:33.065013Z",
"structure_string": "Sr1 Ca1 Cr1 Bi1 O6\n1.0\n0.000000 -4.074057 -4.074057\n4.074057 -0.000000 -4.074057\n4.074057 -4.074057 0.000000\nSr Ca Cr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Bi\n0.744363 0.255637 0.255637 O\n0.255637 0.744363 0.744363 O\n0.744363 0.255637 0.744363 O\n0.255637 0.744363 0.255637 O\n0.744363 0.744363 0.255637 O\n0.255637 0.255637 0.744363 O\n",
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"formula_full": "Sr1 Ca1 Cr1 Bi1 O6",
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{
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"structure_string": "Ca1 Nd1 Hg2\n1.0\n0.000000 3.813130 3.813130\n3.813130 0.000000 3.813130\n3.813130 3.813130 0.000000\nCa Nd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Nd",
"Hg"
],
"chemical_system": "Ca-Hg-Nd",
"density": 8.768012610929688,
"density_atomic": 0.03607324074925432,
"volume": 110.88551837646261,
"volume_molar": 16.694204997715616,
"formula_full": "Ca1 Nd1 Hg2",
"formula_reduced": "CaNdHg2",
"formula_anonymous": "ABC2",
"energy": -9.5723731,
"energy_per_atom": -2.393093275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.5723731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.059000Z",
"spacegroup": 225
},
{
"id": "mp-1259106",
"created_at": "2022-09-04T14:39:33.072544Z",
"structure_string": "Al2 W4 O8\n1.0\n5.128689 3.808783 0.000000\n-5.128689 3.808783 0.000000\n0.000000 3.410198 4.172119\nAl W O\n2 4 8\ndirect\n0.066864 0.933136 0.250000 Al\n0.933136 0.066864 0.750000 Al\n0.500000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.914944 0.757004 0.718505 O\n0.242996 0.085056 0.781495 O\n0.085056 0.242996 0.281495 O\n0.757004 0.914944 0.218505 O\n0.085969 0.392874 0.689308 O\n0.607126 0.914031 0.810692 O\n0.392874 0.085969 0.189308 O\n0.914031 0.607126 0.310692 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Al-O-W",
"density": 9.345227251535725,
"density_atomic": 0.0858912173731389,
"volume": 162.9968747465707,
"volume_molar": 7.011358022599558,
"formula_full": "Al2 W4 O8",
"formula_reduced": "Al(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -121.85273281,
"energy_per_atom": -8.703766629285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.60473281,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:30.719000Z",
"spacegroup": 15
},
{
"id": "mp-755984",
"created_at": "2022-09-04T14:39:33.076514Z",
"structure_string": "Na12 Mn4 O12\n1.0\n-4.384340 4.166432 -0.000015\n0.000033 -0.000005 10.882992\n4.318919 4.276572 0.000011\nNa Mn O\n12 4 12\ndirect\n0.907931 0.775869 0.045739 Na\n0.407922 0.724126 0.045740 Na\n0.592078 0.275868 0.954259 Na\n0.092077 0.224135 0.954256 Na\n0.857544 0.002710 0.353688 Na\n0.357536 0.497290 0.353681 Na\n0.642482 0.502718 0.646314 Na\n0.142461 0.997294 0.646307 Na\n0.983139 0.278134 0.506104 Na\n0.516857 0.778137 0.493895 Na\n0.483153 0.221859 0.506099 Na\n0.016854 0.721870 0.493899 Na\n0.667522 0.997249 0.835497 Mn\n0.167519 0.502750 0.835511 Mn\n0.832462 0.497248 0.164508 Mn\n0.332455 0.002746 0.164496 Mn\n0.606210 0.912275 0.111297 O\n0.893799 0.412280 0.888699 O\n0.106214 0.587722 0.111308 O\n0.393788 0.087721 0.888696 O\n0.680990 0.368388 0.300038 O\n0.819014 0.868393 0.699960 O\n0.180985 0.131608 0.300038 O\n0.319018 0.631613 0.699959 O\n0.691503 0.627301 0.305273 O\n0.808490 0.127300 0.694735 O\n0.191502 0.872693 0.305266 O\n0.308494 0.372701 0.694737 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.855348965688923,
"density_atomic": 0.0700193750493453,
"volume": 399.88931606812173,
"volume_molar": 8.60067767779414,
"formula_full": "Na12 Mn4 O12",
"formula_reduced": "Na3MnO3",
"formula_anonymous": "AB3C3",
"energy": -161.35446563,
"energy_per_atom": -5.762659486785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.43846563,
"band_gap": 1.2644999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.931000Z",
"spacegroup": 14
}
]
}