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{
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{
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"structure_string": "Zn2 Co4 O8\n1.0\n1.508890 7.317346 0.000000\n-1.508890 7.317346 0.000000\n0.000000 5.589195 7.208635\nZn Co O\n2 4 8\ndirect\n0.676014 0.676014 0.313003 Zn\n0.323986 0.323986 0.686997 Zn\n0.368980 0.368980 0.954628 Co\n0.868187 0.868187 0.308693 Co\n0.131813 0.131813 0.691307 Co\n0.631020 0.631020 0.045372 Co\n0.143874 0.143874 0.890806 O\n0.529486 0.529486 0.767592 O\n0.470514 0.470514 0.232408 O\n0.856126 0.856126 0.109194 O\n0.831527 0.831527 0.838111 O\n0.199575 0.199575 0.438466 O\n0.168473 0.168473 0.161889 O\n0.800425 0.800425 0.561534 O\n",
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{
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"structure_string": "Fe14 Si8 O32\n1.0\n4.900319 0.000000 0.000000\n0.000000 10.404673 0.000000\n0.000000 0.184744 12.042214\nFe Si O\n14 8 32\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.002603 0.006434 0.233744 Fe\n0.997397 0.993566 0.766256 Fe\n0.502603 0.493566 0.766256 Fe\n0.497397 0.506434 0.233744 Fe\n0.514264 0.778942 0.372391 Fe\n0.485736 0.221058 0.627609 Fe\n0.014264 0.721058 0.627609 Fe\n0.985736 0.278942 0.372391 Fe\n0.005229 0.729036 0.118833 Fe\n0.994771 0.270964 0.881167 Fe\n0.505229 0.770964 0.881167 Fe\n0.494771 0.229036 0.118833 Fe\n0.071293 0.597080 0.370127 Si\n0.928707 0.402920 0.629873 Si\n0.571293 0.902920 0.629873 Si\n0.428707 0.097080 0.370127 Si\n0.564499 0.904820 0.119166 Si\n0.435501 0.095180 0.880834 Si\n0.064499 0.595180 0.880834 Si\n0.935501 0.404820 0.119166 Si\n0.736571 0.593917 0.370742 O\n0.263429 0.406083 0.629258 O\n0.236571 0.906083 0.629258 O\n0.763429 0.093917 0.370742 O\n0.265372 0.393316 0.127749 O\n0.734628 0.606684 0.872251 O\n0.765372 0.106684 0.872251 O\n0.234628 0.893316 0.127749 O\n0.672676 0.054482 0.125478 O\n0.327324 0.945518 0.874522 O\n0.172676 0.445518 0.874522 O\n0.827324 0.554482 0.125478 O\n0.287433 0.952078 0.370450 O\n0.712567 0.047922 0.629550 O\n0.787433 0.547922 0.629550 O\n0.212567 0.452078 0.370450 O\n0.796232 0.322325 0.017412 O\n0.203768 0.677675 0.982588 O\n0.296232 0.177675 0.982588 O\n0.703768 0.822325 0.017412 O\n0.211789 0.667103 0.478536 O\n0.788211 0.332897 0.521464 O\n0.711789 0.832897 0.521464 O\n0.288211 0.167103 0.478536 O\n0.731491 0.832184 0.224743 O\n0.268509 0.167816 0.775257 O\n0.231491 0.667816 0.775257 O\n0.768509 0.332184 0.224743 O\n0.289816 0.169688 0.259526 O\n0.710184 0.830312 0.740474 O\n0.789816 0.330312 0.740474 O\n0.210184 0.669688 0.259526 O\n",
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"formula_full": "Fe14 Si8 O32",
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"spacegroup": 14
},
{
"id": "mp-1180540",
"created_at": "2022-09-04T14:45:01.484625Z",
"structure_string": "Li4 Sc4 Si8 O24\n1.0\n9.047724 0.000000 0.000000\n0.000000 5.407886 0.000000\n0.000000 1.953543 9.295183\nLi Sc Si O\n4 4 8 24\ndirect\n0.504361 0.502912 0.749921 Li\n0.995639 0.002912 0.749921 Li\n0.495639 0.497088 0.250079 Li\n0.004361 0.997088 0.250079 Li\n0.355843 0.003130 0.750049 Sc\n0.144157 0.503130 0.750049 Sc\n0.855843 0.496870 0.249951 Sc\n0.644157 0.996870 0.249951 Sc\n0.163508 0.731568 0.048843 Si\n0.836492 0.268432 0.951157 Si\n0.663508 0.768432 0.951157 Si\n0.836490 0.725564 0.548791 Si\n0.336490 0.774436 0.451209 Si\n0.336492 0.231568 0.048843 Si\n0.163510 0.274436 0.451209 Si\n0.663510 0.225564 0.548791 Si\n0.497923 0.772026 0.377738 O\n0.248805 0.459968 0.104910 O\n0.251195 0.959968 0.104910 O\n0.002077 0.272026 0.377738 O\n0.748805 0.040032 0.895090 O\n0.238411 0.555635 0.396580 O\n0.751195 0.540032 0.895090 O\n0.166646 0.789946 0.871023 O\n0.166080 0.215970 0.629160 O\n0.666080 0.284030 0.370840 O\n0.261589 0.055635 0.396580 O\n0.500617 0.780108 0.879465 O\n0.666646 0.710054 0.128977 O\n0.738411 0.944365 0.603420 O\n0.999383 0.280108 0.879465 O\n0.333920 0.715970 0.629160 O\n0.502077 0.227974 0.622262 O\n0.997923 0.727974 0.622262 O\n0.333354 0.289946 0.871023 O\n0.499383 0.219892 0.120535 O\n0.761589 0.444365 0.603420 O\n0.833354 0.210054 0.128977 O\n0.833920 0.784030 0.370840 O\n0.000617 0.719892 0.120535 O\n",
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"elements": [
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],
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"volume": 454.80456626682906,
"volume_molar": 6.847242790873982,
"formula_full": "Li4 Sc4 Si8 O24",
"formula_reduced": "LiSc(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -328.72256223,
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"spacegroup": 14
},
{
"id": "mp-1191788",
"created_at": "2022-09-04T14:45:18.142696Z",
"structure_string": "Sm2 Co17 H3\n1.0\n4.222881 2.438082 4.049232\n-4.222881 2.438082 4.049232\n0.000000 -4.876163 4.049232\nSm Co H\n2 17 3\ndirect\n0.655071 0.655071 0.655071 Sm\n0.344929 0.344929 0.344929 Sm\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.282612 0.717388 0.000000 Co\n0.717388 0.000000 0.282612 Co\n0.000000 0.282612 0.717388 Co\n0.282612 0.000000 0.717388 Co\n0.000000 0.717388 0.282612 Co\n0.717388 0.282612 0.000000 Co\n0.344553 0.344553 0.856345 Co\n0.344553 0.856345 0.344553 Co\n0.856345 0.344553 0.344553 Co\n0.655447 0.655447 0.143655 Co\n0.655447 0.143655 0.655447 Co\n0.143655 0.655447 0.655447 Co\n0.903782 0.903782 0.903782 Co\n0.096218 0.096218 0.096218 Co\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
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"formula_full": "Sm2 Co17 H3",
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},
{
"id": "mp-1247096",
"created_at": "2022-09-04T14:46:27.073172Z",
"structure_string": "Co1 Pd2 N2\n1.0\n2.760705 -0.032115 -0.563107\n-1.408165 2.439013 0.000000\n-1.088483 -0.628436 8.798066\nCo Pd N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Co\n0.852555 0.426277 0.140441 Pd\n0.147445 0.573723 0.859559 Pd\n0.830294 0.415146 0.623126 N\n0.169706 0.584854 0.376874 N\n",
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{
"id": "mp-691076",
"created_at": "2022-09-04T14:41:19.499110Z",
"structure_string": "Ba2 Al4 Si6 H14 O27\n1.0\n8.300238 0.000000 0.000000\n-0.280046 8.364258 0.000000\n-1.290807 -0.134481 8.679765\nBa Al Si H O\n2 4 6 14 27\ndirect\n0.543189 0.039912 0.014492 Ba\n0.023000 0.490997 0.037496 Ba\n0.505108 0.719354 0.326420 Al\n0.531713 0.356885 0.317036 Al\n0.979530 0.849124 0.674432 Al\n0.977376 0.191232 0.727866 Al\n0.052575 0.952204 0.043615 Si\n0.751499 0.904065 0.381830 Si\n0.293981 0.025335 0.302554 Si\n0.097670 0.477019 0.648515 Si\n0.658967 0.401808 0.671105 Si\n0.557185 0.459281 0.994139 Si\n0.762363 0.563523 0.320574 H\n0.279031 0.507934 0.369925 H\n0.905991 0.113769 0.338035 H\n0.025728 0.787709 0.245377 H\n0.215818 0.965041 0.991985 H\n0.563456 0.739849 0.037223 H\n0.945897 0.089712 0.978298 H\n0.975622 0.848738 0.890609 H\n0.389129 0.498292 0.016315 H\n0.705136 0.552356 0.966353 H\n0.395721 0.343572 0.766861 H\n0.638700 0.684665 0.733332 H\n0.229233 0.040414 0.705291 H\n0.716047 0.001776 0.659872 H\n0.660868 0.828320 0.210914 O\n0.411678 0.171756 0.266280 O\n0.644160 0.550983 0.316050 O\n0.369247 0.521210 0.309442 O\n0.340928 0.848653 0.250255 O\n0.107161 0.058627 0.219077 O\n0.999776 0.782445 0.132681 O\n0.973318 0.517079 0.332831 O\n0.613303 0.325286 0.120694 O\n0.588720 0.311868 0.514683 O\n0.601087 0.857728 0.477251 O\n0.267121 0.010831 0.492758 O\n0.789232 0.095194 0.343974 O\n0.207003 0.344557 0.549644 O\n0.919427 0.831494 0.470705 O\n0.020457 0.302270 0.540060 O\n0.083483 0.577953 0.447536 O\n0.603203 0.806621 0.835055 O\n0.384956 0.054604 0.609619 O\n0.513106 0.361983 0.808473 O\n0.495223 0.723456 0.932115 O\n0.129744 0.361062 0.807911 O\n0.672487 0.592132 0.662046 O\n0.832854 0.013990 0.697455 O\n0.116394 0.025934 0.728720 O\n0.817893 0.323530 0.771156 O\n0.069835 0.651409 0.723419 O\n",
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"formula_full": "Ba2 Al4 Si6 H14 O27",
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"energy": -332.53216473,
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"spacegroup": 1
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{
"id": "mp-1305526",
"created_at": "2022-09-04T14:41:21.254790Z",
"structure_string": "Li4 V10 O20\n1.0\n5.179512 -0.068397 0.314315\n1.841492 6.699062 7.116078\n-1.099762 -3.223993 7.660136\nLi V O\n4 10 20\ndirect\n0.730950 0.466538 0.928135 Li\n0.246029 0.974939 0.424444 Li\n0.769034 0.033430 0.571951 Li\n0.253787 0.525067 0.075543 Li\n0.249947 0.749945 0.250170 V\n0.750032 0.249977 0.750013 V\n0.778238 0.348518 0.337524 V\n0.289252 0.849790 0.833819 V\n0.721607 0.151077 0.162578 V\n0.211071 0.650488 0.666055 V\n0.264439 0.429768 0.467827 V\n0.768290 0.922500 0.967285 V\n0.235353 0.070349 0.032078 V\n0.731983 0.577371 0.532795 V\n0.012654 0.036784 0.825229 O\n0.518790 0.547729 0.327080 O\n0.487355 0.463285 0.674680 O\n0.981194 0.952287 0.172924 O\n0.923816 0.142729 0.361141 O\n0.413085 0.642304 0.865318 O\n0.576219 0.357088 0.138890 O\n0.086906 0.857842 0.634664 O\n0.949592 0.373544 0.579726 O\n0.461589 0.856216 0.070879 O\n0.550409 0.126460 0.920286 O\n0.038403 0.643862 0.429086 O\n0.931845 0.245146 0.973021 O\n0.456355 0.745333 0.476079 O\n0.568019 0.254888 0.526950 O\n0.043688 0.754710 0.023940 O\n0.049406 0.426927 0.264320 O\n0.563675 0.923837 0.759816 O\n0.450350 0.073016 0.235729 O\n0.936639 0.576257 0.740026 O\n",
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{
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"structure_string": "Ni6 O2 F10\n1.0\n3.093857 0.000000 0.000000\n0.000000 4.695704 0.000000\n0.000000 0.000000 14.087026\nNi O F\n6 2 10\ndirect\n0.000000 0.763249 0.002704 Ni\n0.000000 0.738648 0.333885 Ni\n0.000000 0.765206 0.662763 Ni\n0.500000 0.234794 0.162763 Ni\n0.500000 0.236751 0.502704 Ni\n0.500000 0.261352 0.833885 Ni\n0.500000 0.948496 0.600692 O\n0.000000 0.051504 0.100692 O\n0.500000 0.942597 0.269384 F\n0.500000 0.948919 0.933210 F\n0.000000 0.057403 0.769384 F\n0.000000 0.051081 0.433210 F\n0.000000 0.441761 0.230272 F\n0.000000 0.446646 0.565159 F\n0.000000 0.453777 0.901932 F\n0.500000 0.553354 0.065159 F\n0.500000 0.546223 0.401932 F\n0.500000 0.558239 0.730272 F\n",
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"formula_full": "Ni6 O2 F10",
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{
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"created_at": "2022-09-04T14:43:18.568138Z",
"structure_string": "Na8 Ti4 O12\n1.0\n4.654969 2.686186 0.000000\n-4.654969 2.686186 0.000000\n0.000000 1.861650 10.911282\nNa Ti O\n8 4 12\ndirect\n0.841352 0.682591 0.499055 Na\n0.000000 0.500000 0.000000 Na\n0.918343 0.081657 0.250000 Na\n0.317409 0.158648 0.000945 Na\n0.500000 0.000000 0.500000 Na\n0.682591 0.841352 0.999055 Na\n0.081657 0.918343 0.750000 Na\n0.158648 0.317409 0.500945 Na\n0.746651 0.253349 0.750000 Ti\n0.585201 0.414799 0.250000 Ti\n0.414799 0.585201 0.750000 Ti\n0.253349 0.746651 0.250000 Ti\n0.951416 0.739414 0.147867 O\n0.669489 0.503732 0.851009 O\n0.883078 0.427392 0.350638 O\n0.496268 0.330511 0.648991 O\n0.739414 0.951416 0.647867 O\n0.427392 0.883078 0.850638 O\n0.572608 0.116922 0.149362 O\n0.260586 0.048584 0.352133 O\n0.503732 0.669489 0.351009 O\n0.116922 0.572608 0.649362 O\n0.330511 0.496268 0.148991 O\n0.048584 0.260586 0.852133 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "Na-O-Ti",
"density": 3.4527383589708203,
"density_atomic": 0.08795339167365983,
"volume": 272.87179656526524,
"volume_molar": 6.846968201458799,
"formula_full": "Na8 Ti4 O12",
"formula_reduced": "Na2TiO3",
"formula_anonymous": "AB2C3",
"energy": -167.45087037,
"energy_per_atom": -6.97711959875,
"energy_above_hull": null,
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"energy_uncorrected": -159.20687037,
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"total_magnetization": 7.67e-05,
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"updated_at": "2021-11-28T01:36:14.788000Z",
"spacegroup": 15
},
{
"id": "mp-764773",
"created_at": "2022-09-04T14:47:56.978762Z",
"structure_string": "Li4 Cr3 Co2 Sb3 O16\n1.0\n3.064605 5.269564 0.000000\n-3.064605 5.269564 0.000000\n0.000000 0.067407 9.856529\nLi Cr Co Sb O\n4 3 2 3 16\ndirect\n0.670910 0.670910 0.900128 Li\n0.009852 0.009852 0.005672 Li\n0.011359 0.011359 0.490593 Li\n0.336018 0.336018 0.372889 Li\n0.830655 0.337315 0.215167 Cr\n0.337315 0.830655 0.215167 Cr\n0.167984 0.167984 0.715840 Cr\n0.653771 0.653771 0.475943 Co\n0.327084 0.327084 0.017916 Co\n0.829746 0.829746 0.215244 Sb\n0.662246 0.167810 0.715710 Sb\n0.167810 0.662246 0.715710 Sb\n0.838052 0.310854 0.606276 O\n0.517315 0.517315 0.331184 O\n0.667240 0.667240 0.105310 O\n0.998476 0.998476 0.311503 O\n0.999800 0.999800 0.819715 O\n0.310854 0.838052 0.606276 O\n0.966285 0.519326 0.334366 O\n0.519326 0.966285 0.334366 O\n0.159186 0.159186 0.106145 O\n0.844367 0.844367 0.602668 O\n0.487408 0.032056 0.828201 O\n0.032056 0.487408 0.828201 O\n0.333138 0.333138 0.603046 O\n0.685374 0.152043 0.101754 O\n0.486879 0.486879 0.830854 O\n0.152043 0.685374 0.101754 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Cr-Li-O-Sb",
"density": 4.813881778267048,
"density_atomic": 0.08795384752687493,
"volume": 318.3487793577694,
"volume_molar": 6.846932714523821,
"formula_full": "Li4 Cr3 Co2 Sb3 O16",
"formula_reduced": "Li4Cr3Co2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -199.61852126,
"energy_per_atom": -7.129232902142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -179.35352126,
"band_gap": 0.2233,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.713000Z",
"spacegroup": 8
},
{
"id": "mp-1048875",
"created_at": "2022-09-04T14:43:01.979005Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.255071 -3.046115 0.000000\n5.255071 3.046115 0.000000\n3.489384 0.000000 4.971800\nMn Zn O\n4 2 8\ndirect\n0.755183 0.755183 0.755183 Mn\n0.875157 0.375059 0.375059 Mn\n0.375059 0.375059 0.875157 Mn\n0.375059 0.875157 0.375059 Mn\n0.994435 0.994435 0.994435 Zn\n0.374553 0.374553 0.374553 Zn\n0.620712 0.169647 0.620712 O\n0.620712 0.620712 0.169647 O\n0.169647 0.620712 0.620712 O\n0.619399 0.619399 0.619399 O\n0.128529 0.128529 0.128529 O\n0.585108 0.128222 0.128222 O\n0.128222 0.128222 0.585108 O\n0.128222 0.585108 0.128222 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.992543373171934,
"density_atomic": 0.0879547921658089,
"volume": 159.1726801378571,
"volume_molar": 6.846859178118798,
"formula_full": "Mn4 Zn2 O8",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -105.5772269,
"energy_per_atom": -7.541230492857143,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -93.4092269,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:02.852000Z",
"spacegroup": 160
},
{
"id": "mp-756380",
"created_at": "2022-09-04T14:46:06.223011Z",
"structure_string": "Li4 Ti3 Mn3 W2 O16\n1.0\n6.150696 0.046955 -0.083196\n-3.034336 5.223477 -0.012796\n-0.132154 -0.099839 9.867682\nLi Ti Mn W O\n4 3 3 2 16\ndirect\n0.312830 0.657896 0.905222 Li\n0.003343 0.001160 0.984455 Li\n0.021066 0.009713 0.492603 Li\n0.651328 0.328174 0.408995 Li\n0.191867 0.852479 0.214665 Ti\n0.169145 0.341149 0.217253 Ti\n0.344862 0.189796 0.722925 Ti\n0.664519 0.825300 0.208334 Mn\n0.845702 0.659974 0.705114 Mn\n0.831942 0.170063 0.708328 Mn\n0.340965 0.671232 0.488678 W\n0.681315 0.340133 0.984692 W\n0.181448 0.835150 0.589143 O\n0.046756 0.521032 0.340349 O\n0.301080 0.651053 0.109876 O\n0.020404 0.006683 0.304045 O\n0.023828 0.010227 0.799004 O\n0.187654 0.347234 0.596249 O\n0.459076 0.962718 0.341312 O\n0.454003 0.494540 0.340468 O\n0.332269 0.163125 0.107235 O\n0.664254 0.829736 0.569054 O\n0.497810 0.467725 0.853818 O\n0.496444 0.040530 0.860493 O\n0.623148 0.308162 0.608061 O\n0.846274 0.658142 0.093262 O\n0.953962 0.474910 0.857490 O\n0.852711 0.182261 0.096716 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"W",
"O"
],
"chemical_system": "Li-Mn-O-Ti-W",
"density": 5.006737149425153,
"density_atomic": 0.08795500686805184,
"volume": 318.3445831799545,
"volume_molar": 6.846842464618622,
"formula_full": "Li4 Ti3 Mn3 W2 O16",
"formula_reduced": "Li4Ti3Mn3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -236.38079834,
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"energy_uncorrected": -211.50879834,
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"updated_at": "2021-11-28T01:37:26.204000Z",
"spacegroup": 1
}
]
}