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{
"id": "mp-12010",
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"structure_string": "Ba4 Se4 O16\n1.0\n5.825942 0.000000 0.000000\n0.000000 7.510581 0.000000\n0.000000 0.000000 9.184055\nBa Se O\n4 4 16\ndirect\n0.250000 0.342388 0.682925 Ba\n0.750000 0.657612 0.317075 Ba\n0.750000 0.842388 0.817075 Ba\n0.250000 0.157612 0.182925 Ba\n0.250000 0.816063 0.562617 Se\n0.750000 0.183937 0.437383 Se\n0.750000 0.316063 0.937383 Se\n0.250000 0.683937 0.062617 Se\n0.516741 0.314799 0.420027 O\n0.016741 0.685201 0.579973 O\n0.483259 0.814799 0.079973 O\n0.983259 0.185201 0.920027 O\n0.483259 0.685201 0.579973 O\n0.983259 0.314799 0.420027 O\n0.516741 0.185201 0.920027 O\n0.016741 0.814799 0.079973 O\n0.250000 0.592580 0.897795 O\n0.750000 0.407420 0.102205 O\n0.750000 0.092580 0.602205 O\n0.250000 0.907420 0.397795 O\n0.250000 0.535530 0.198266 O\n0.750000 0.464470 0.801734 O\n0.750000 0.035530 0.301734 O\n0.250000 0.964470 0.698266 O\n",
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"formula_full": "Ba4 Se4 O16",
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{
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"structure_string": "Li4 V8 O13 F3\n1.0\n6.000802 0.000000 0.000000\n-2.845101 5.283679 0.000000\n-2.918370 -1.707094 9.960589\nLi V O F\n4 8 13 3\ndirect\n0.122974 0.328561 0.942109 Li\n0.883890 0.161800 0.557388 Li\n0.109839 0.833064 0.445850 Li\n0.889776 0.669011 0.057321 Li\n0.481698 0.241229 0.761090 V\n0.505455 0.494688 0.501068 V\n0.001094 0.752092 0.755501 V\n0.488717 0.007817 0.995872 V\n0.498241 0.249318 0.249411 V\n0.498978 0.748245 0.750356 V\n0.997493 0.248963 0.249511 V\n0.498090 0.749774 0.249216 V\n0.249400 0.116905 0.866151 O\n0.707249 0.123688 0.862626 O\n0.730482 0.606001 0.854825 O\n0.261275 0.162391 0.370481 O\n0.269712 0.666948 0.871698 O\n0.705153 0.609359 0.371182 O\n0.262203 0.887275 0.649531 O\n0.738049 0.109485 0.352951 O\n0.299774 0.374842 0.634836 O\n0.736413 0.337950 0.129378 O\n0.731284 0.827531 0.629631 O\n0.258614 0.389593 0.147693 O\n0.292759 0.890859 0.128231 O\n0.748839 0.372620 0.629296 F\n0.249184 0.619710 0.375544 F\n0.748340 0.879748 0.125635 F\n",
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"elements": [
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"chemical_system": "F-Li-O-V",
"density": 3.682071287820607,
"density_atomic": 0.08865991055111302,
"volume": 315.81353766263743,
"volume_molar": 6.7924056347070145,
"formula_full": "Li4 V8 O13 F3",
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"energy": -223.0528009,
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"updated_at": "2021-11-28T01:38:43.589000Z",
"spacegroup": 1
},
{
"id": "mp-1097121",
"created_at": "2022-09-04T14:48:13.488858Z",
"structure_string": "Cr1 Si1 Os2\n1.0\n-4.473877 5.117683 7.130879\n4.473877 -5.117683 7.130879\n4.473877 5.117683 -7.130879\nCr Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.253025 0.253025 Os\n0.000000 0.746975 0.746975 Os\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.006124907180867467,
"volume": 653.0711212236661,
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"formula_full": "Cr1 Si1 Os2",
"formula_reduced": "CrSiOs2",
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"energy": -22.83584795,
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"spacegroup": 71
},
{
"id": "mp-1218523",
"created_at": "2022-09-04T14:48:13.492263Z",
"structure_string": "Sr8 Ca2 Fe10 O30\n1.0\n-7.808916 -0.001025 -0.000931\n-3.905028 -7.800673 3.903048\n0.001457 3.895139 7.797157\nSr Ca Fe O\n8 2 10 30\ndirect\n0.400216 0.199735 0.399342 Sr\n0.900051 0.199742 0.399361 Sr\n0.300474 0.399137 0.800429 Sr\n0.800341 0.399222 0.800420 Sr\n0.199856 0.600343 0.199669 Sr\n0.699769 0.600420 0.199636 Sr\n0.099822 0.800446 0.600668 Sr\n0.599740 0.800468 0.600718 Sr\n0.499920 0.000237 0.999831 Ca\n0.999859 0.000238 0.999851 Ca\n0.999963 0.499979 0.500018 Fe\n0.499969 0.500061 0.500088 Fe\n0.899224 0.701659 0.900578 Fe\n0.399055 0.701594 0.900749 Fe\n0.799765 0.900509 0.298334 Fe\n0.299764 0.900645 0.298414 Fe\n0.200320 0.099362 0.701545 Fe\n0.700230 0.099376 0.701642 Fe\n0.100737 0.298435 0.099406 Fe\n0.600854 0.298418 0.099367 Fe\n0.249922 0.500054 0.500017 O\n0.750005 0.500069 0.500075 O\n0.249991 0.000041 0.499962 O\n0.750028 0.999941 0.499986 O\n0.000015 0.499990 0.999991 O\n0.500004 0.499978 0.999994 O\n0.147699 0.704652 0.901819 O\n0.647660 0.704666 0.901758 O\n0.049155 0.901732 0.295242 O\n0.549166 0.901722 0.295225 O\n0.450871 0.098221 0.704669 O\n0.950887 0.098207 0.704650 O\n0.352352 0.295323 0.098298 O\n0.852314 0.295334 0.098234 O\n0.050834 0.398286 0.299288 O\n0.550864 0.398364 0.299303 O\n0.949165 0.601725 0.700762 O\n0.449091 0.601715 0.700756 O\n0.899696 0.700611 0.398277 O\n0.399635 0.700708 0.398303 O\n0.100308 0.299378 0.601720 O\n0.600344 0.299345 0.601696 O\n0.848215 0.803581 0.097776 O\n0.348188 0.803619 0.097834 O\n0.151818 0.196373 0.902153 O\n0.651823 0.196356 0.902170 O\n0.799008 0.902083 0.803683 O\n0.298946 0.902086 0.803644 O\n0.201016 0.097898 0.196305 O\n0.701052 0.097918 0.196342 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 5.089466756757173,
"density_atomic": 0.08422279932467894,
"volume": 593.6634783088837,
"volume_molar": 7.150250060894609,
"formula_full": "Sr8 Ca2 Fe10 O30",
"formula_reduced": "Sr4Ca(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -361.30002795,
"energy_per_atom": -7.226000559,
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"spacegroup": 83
},
{
"id": "mp-1046286",
"created_at": "2022-09-04T14:48:13.501234Z",
"structure_string": "Ca4 Ta4 W2 O16\n1.0\n3.185721 9.609050 0.000000\n-3.185721 9.609050 0.000000\n0.000000 0.274065 5.521838\nCa Ta W O\n4 4 2 16\ndirect\n0.878114 0.546012 0.516838 Ca\n0.453988 0.121886 0.483162 Ca\n0.120300 0.474819 0.988056 Ca\n0.525181 0.879700 0.011944 Ca\n0.016859 0.758983 0.507756 Ta\n0.241017 0.983141 0.492244 Ta\n0.975535 0.256130 0.013794 Ta\n0.743870 0.024465 0.986206 Ta\n0.635213 0.364787 0.500000 W\n0.368248 0.631752 0.000000 W\n0.077090 0.772235 0.854805 O\n0.227765 0.922910 0.145195 O\n0.943755 0.187358 0.673801 O\n0.812642 0.056245 0.326199 O\n0.306773 0.582685 0.353451 O\n0.417315 0.693227 0.646549 O\n0.690411 0.425440 0.153362 O\n0.574560 0.309589 0.846638 O\n0.881108 0.766522 0.233795 O\n0.233478 0.118892 0.766205 O\n0.469799 0.153058 0.080185 O\n0.846942 0.530201 0.919815 O\n0.523968 0.845855 0.416294 O\n0.154145 0.476032 0.583706 O\n0.755748 0.877651 0.728040 O\n0.122349 0.244252 0.271960 O\n",
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"formula_full": "Ca4 Ta4 W2 O16",
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"energy": -236.40568974,
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{
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"created_at": "2022-09-04T14:48:13.510827Z",
"structure_string": "Yb4 Mg1 Ti2 O10\n1.0\n-0.016962 5.398644 0.172432\n-5.641181 2.686019 0.246243\n-2.973410 0.214632 7.400530\nYb Mg Ti O\n4 1 2 10\ndirect\n0.620095 0.763007 0.727002 Yb\n0.603977 0.762980 0.243477 Yb\n0.353718 0.304371 0.770805 Yb\n0.378391 0.265441 0.276877 Yb\n0.858698 0.370123 0.089552 Mg\n0.986937 0.049938 0.541107 Ti\n0.046052 0.934565 0.994022 Ti\n0.846310 0.756242 0.976863 O\n0.361864 0.859016 0.474176 O\n0.027586 0.708435 0.594845 O\n0.721666 0.327069 0.876433 O\n0.382939 0.637566 0.101037 O\n0.943009 0.347796 0.338848 O\n0.606135 0.157859 0.559396 O\n0.162134 0.033901 0.745970 O\n0.238323 0.139852 0.054493 O\n0.799664 0.041837 0.179739 O\n",
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"formula_full": "Yb4 Mg1 Ti2 O10",
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{
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"structure_string": "Sr4 Ru4 O12\n1.0\n5.199519 0.000000 0.000000\n0.000000 5.210166 0.000000\n0.000000 0.000000 14.282888\nSr Ru O\n4 4 12\ndirect\n0.499647 0.519483 0.250000 Sr\n0.000353 0.019483 0.250000 Sr\n0.500353 0.480517 0.750000 Sr\n0.999647 0.980517 0.750000 Sr\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.502121 0.018724 0.250000 O\n0.997879 0.518724 0.250000 O\n0.497879 0.981276 0.750000 O\n0.002121 0.481276 0.750000 O\n0.250806 0.750250 0.008741 O\n0.249194 0.250250 0.491259 O\n0.749194 0.249750 0.508741 O\n0.750806 0.749750 0.991259 O\n0.749194 0.249750 0.991259 O\n0.750806 0.749750 0.508741 O\n0.250806 0.750250 0.491259 O\n0.249194 0.250250 0.008741 O\n",
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"formula_full": "Sr4 Ru4 O12",
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{
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"created_at": "2022-09-04T14:48:13.555474Z",
"structure_string": "Na1 La1 Ru2 O6\n1.0\n0.000000 3.942292 3.942292\n3.942292 0.000000 3.942292\n3.942292 3.942292 0.000000\nNa La Ru O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Na1 La1 Ru2 O6",
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"energy": -74.59250545,
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{
"id": "mp-761676",
"created_at": "2022-09-04T14:48:13.557597Z",
"structure_string": "Li2 Co3 Sb1 O8\n1.0\n5.124506 -2.894838 0.000000\n5.124506 2.894838 0.000000\n3.489210 0.000000 4.739838\nLi Co Sb O\n2 3 1 8\ndirect\n0.126058 0.126058 0.126058 Li\n0.873942 0.873942 0.873942 Li\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Sb\n0.714535 0.256833 0.256833 O\n0.256833 0.256833 0.714535 O\n0.733978 0.733978 0.733978 O\n0.256833 0.714535 0.256833 O\n0.743167 0.285465 0.743167 O\n0.266022 0.266022 0.266022 O\n0.743167 0.743167 0.285465 O\n0.285465 0.743167 0.743167 O\n",
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"formula_full": "Li2 Co3 Sb1 O8",
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{
"id": "mp-1221409",
"created_at": "2022-09-04T14:48:13.493766Z",
"structure_string": "Na2 Mg5 Mo6 O24\n1.0\n-0.037234 0.012338 7.054204\n-3.843049 7.510984 -1.996100\n-6.637515 -7.555963 -2.648931\nNa Mg Mo O\n2 5 6 24\ndirect\n0.005176 0.502431 0.006715 Na\n0.285860 0.292219 0.300509 Na\n0.380974 0.956781 0.106963 Mg\n0.629520 0.047242 0.897828 Mg\n0.954823 0.796972 0.481459 Mg\n0.037013 0.196517 0.513688 Mg\n0.723125 0.721612 0.698308 Mg\n0.406826 0.742248 0.375040 Mo\n0.595483 0.271738 0.632991 Mo\n0.882011 0.902517 0.165532 Mo\n0.114369 0.086603 0.830052 Mo\n0.785807 0.336006 0.237800 Mo\n0.220454 0.665277 0.761206 Mo\n0.245670 0.812683 0.469092 O\n0.753362 0.195352 0.538249 O\n0.668494 0.964237 0.073985 O\n0.331659 0.025235 0.915671 O\n0.825446 0.685075 0.077822 O\n0.159767 0.301075 0.920750 O\n0.118112 0.003601 0.143347 O\n0.869576 0.970822 0.840522 O\n0.445858 0.858471 0.262011 O\n0.581704 0.167519 0.757495 O\n0.264501 0.529820 0.258474 O\n0.714178 0.500763 0.725601 O\n0.792561 0.291479 0.058813 O\n0.223713 0.706194 0.940798 O\n0.832884 0.556298 0.328369 O\n0.157808 0.444638 0.672005 O\n0.918329 0.940248 0.353735 O\n0.079588 0.056184 0.645238 O\n0.976185 0.267705 0.339585 O\n0.017970 0.735379 0.667214 O\n0.649205 0.749809 0.505140 O\n0.342582 0.232377 0.511303 O\n0.534701 0.218452 0.227942 O\n0.474709 0.768418 0.758747 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-Na-O",
"density": 3.355029990895489,
"density_atomic": 0.06632465058592091,
"volume": 557.8619664504375,
"volume_molar": 9.079792666526846,
"formula_full": "Na2 Mg5 Mo6 O24",
"formula_reduced": "Na2Mg5(MoO4)6",
"formula_anonymous": "A2B5C6D24",
"energy": -282.44395328,
"energy_per_atom": -7.633620358918919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.74395328,
"band_gap": 3.7513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.693000Z",
"spacegroup": 1
},
{
"id": "mp-1187368",
"created_at": "2022-09-04T14:48:13.951327Z",
"structure_string": "Tb2 Mn6\n1.0\n2.975540 -5.153786 0.000000\n2.975540 5.153786 0.000000\n0.000000 0.000000 4.579602\nTb Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.149030 0.298060 0.250000 Mn\n0.701940 0.850970 0.250000 Mn\n0.149030 0.850970 0.250000 Mn\n0.850970 0.701940 0.750000 Mn\n0.298060 0.149030 0.750000 Mn\n0.850970 0.149030 0.750000 Mn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tb",
"Mn"
],
"chemical_system": "Mn-Tb",
"density": 7.654641548032949,
"density_atomic": 0.05695607860194003,
"volume": 140.45910807714043,
"volume_molar": 10.573306498307407,
"formula_full": "Tb2 Mn6",
"formula_reduced": "TbMn3",
"formula_anonymous": "AB3",
"energy": -61.86984978,
"energy_per_atom": -7.7337312225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.86984978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.2834096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.891000Z",
"spacegroup": 194
},
{
"id": "mp-1096565",
"created_at": "2022-09-04T14:48:14.033893Z",
"structure_string": "Sc2 Cu1 Rh1\n1.0\n-4.907511 5.440517 7.593588\n4.907511 -5.440517 7.593588\n4.907511 5.440517 -7.593588\nSc Cu Rh\n2 1 1\ndirect\n0.000000 0.270205 0.270205 Sc\n0.000000 0.729795 0.729795 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cu",
"Rh"
],
"chemical_system": "Cu-Rh-Sc",
"density": 0.5249241050822819,
"density_atomic": 0.004932323080995728,
"volume": 810.9768833700341,
"volume_molar": 122.09542361901121,
"formula_full": "Sc2 Cu1 Rh1",
"formula_reduced": "Sc2CuRh",
"formula_anonymous": "ABC2",
"energy": -16.44907662,
"energy_per_atom": -4.112269155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.44907662,
"band_gap": 0.2233999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.449938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.840000Z",
"spacegroup": 71
}
]
}