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{
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"results": [
{
"id": "mp-865469",
"created_at": "2022-09-04T14:40:38.392095Z",
"structure_string": "Ti2 Mn1 Ru1\n1.0\n0.000000 3.037451 3.037451\n3.037451 0.000000 3.037451\n3.037451 3.037451 0.000000\nTi Mn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Mn",
"Ru"
],
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"density": 7.45842308938283,
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"volume": 56.047705449070484,
"volume_molar": 8.438179287233037,
"formula_full": "Ti2 Mn1 Ru1",
"formula_reduced": "Ti2MnRu",
"formula_anonymous": "ABC2",
"energy": -36.24651092,
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"updated_at": "2021-11-28T01:35:05.222000Z",
"spacegroup": 225
},
{
"id": "mp-1218752",
"created_at": "2022-09-04T14:40:39.040657Z",
"structure_string": "Sr2 La1 Mn2 O7\n1.0\n-1.962930 1.962930 10.126000\n1.962930 -1.962930 10.126000\n1.962930 1.962930 -10.126000\nSr La Mn O\n2 1 2 7\ndirect\n0.318844 0.318844 0.000000 Sr\n0.495432 0.495432 0.000000 Sr\n0.683016 0.683016 0.000000 La\n0.901837 0.901837 0.000000 Mn\n0.095689 0.095689 0.000000 Mn\n0.798766 0.798766 0.000000 O\n0.196065 0.196065 0.000000 O\n0.902505 0.402505 0.500000 O\n0.402505 0.902505 0.500000 O\n0.102205 0.602205 0.500000 O\n0.602205 0.102205 0.500000 O\n0.000930 0.000930 0.000000 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.703223792528452,
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"volume": 156.0657268651896,
"volume_molar": 7.832081458282377,
"formula_full": "Sr2 La1 Mn2 O7",
"formula_reduced": "Sr2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -95.28359255,
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"updated_at": "2021-11-28T01:35:03.497000Z",
"spacegroup": 107
},
{
"id": "mp-5927",
"created_at": "2022-09-04T14:40:38.421657Z",
"structure_string": "Cs4 Mn6 Te8\n1.0\n-3.332545 6.548356 7.799964\n3.332545 -6.548356 7.799964\n3.332545 6.548356 -7.799964\nCs Mn Te\n4 6 8\ndirect\n0.123183 0.235866 0.359049 Cs\n0.376817 0.735866 0.112683 Cs\n0.623183 0.264134 0.887317 Cs\n0.876817 0.764134 0.640951 Cs\n0.513673 0.750000 0.763673 Mn\n0.986327 0.750000 0.236327 Mn\n0.486327 0.250000 0.236327 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.013673 0.250000 0.763673 Mn\n0.219695 0.078691 0.597669 Te\n0.280305 0.877973 0.858995 Te\n0.018978 0.421309 0.141005 Te\n0.481022 0.622027 0.402331 Te\n0.780305 0.921309 0.402331 Te\n0.719696 0.122027 0.141005 Te\n0.981022 0.578691 0.858995 Te\n0.518978 0.377973 0.597669 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"Te"
],
"chemical_system": "Cs-Mn-Te",
"density": 4.590070739093161,
"density_atomic": 0.02643696592874961,
"volume": 680.8648181683134,
"volume_molar": 22.77924318634105,
"formula_full": "Cs4 Mn6 Te8",
"formula_reduced": "Cs2Mn3Te4",
"formula_anonymous": "A2B3C4",
"energy": -96.06810873,
"energy_per_atom": -5.337117151666667,
"energy_above_hull": null,
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"energy_uncorrected": -92.69210873,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 30.001806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.753000Z",
"spacegroup": 72
},
{
"id": "mp-21851",
"created_at": "2022-09-04T14:40:37.849563Z",
"structure_string": "Mn4 Si4 Ir4\n1.0\n3.875446 0.000000 0.000000\n0.000000 6.055244 0.000000\n0.000000 0.000000 7.237842\nMn Si Ir\n4 4 4\ndirect\n0.750000 0.968676 0.180281 Mn\n0.250000 0.031324 0.819719 Mn\n0.750000 0.468676 0.319719 Mn\n0.250000 0.531324 0.680281 Mn\n0.250000 0.267472 0.123337 Si\n0.750000 0.732528 0.876663 Si\n0.250000 0.767472 0.376663 Si\n0.750000 0.232528 0.623337 Si\n0.250000 0.663593 0.062438 Ir\n0.750000 0.336407 0.937562 Ir\n0.250000 0.163593 0.437562 Ir\n0.750000 0.836407 0.562438 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Ir"
],
"chemical_system": "Ir-Mn-Si",
"density": 10.763637465460672,
"density_atomic": 0.07065108077992026,
"volume": 169.84878175296816,
"volume_molar": 8.523777263590782,
"formula_full": "Mn4 Si4 Ir4",
"formula_reduced": "MnSiIr",
"formula_anonymous": "ABC",
"energy": -100.22732019,
"energy_per_atom": -8.3522766825,
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"energy_uncorrected": -100.22732019,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 14.1514259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.939000Z",
"spacegroup": 62
},
{
"id": "mp-1214725",
"created_at": "2022-09-04T14:40:38.320911Z",
"structure_string": "Ba4 Ca2 Fe4 Co2 F28\n1.0\n2.716391 6.961843 0.000000\n-2.716391 6.961843 0.000000\n0.000000 0.337438 15.070794\nBa Ca Fe Co F\n4 2 4 2 28\ndirect\n0.644518 0.738535 0.880157 Ba\n0.355482 0.261465 0.119843 Ba\n0.261465 0.355482 0.619843 Ba\n0.738535 0.644518 0.380157 Ba\n0.941630 0.058370 0.750000 Ca\n0.058370 0.941630 0.250000 Ca\n0.611356 0.624255 0.623276 Fe\n0.388644 0.375745 0.376724 Fe\n0.375745 0.388644 0.876724 Fe\n0.624255 0.611356 0.123276 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.339480 0.911401 0.702945 F\n0.660520 0.088599 0.297055 F\n0.088599 0.660520 0.797055 F\n0.911401 0.339480 0.202945 F\n0.394980 0.769312 0.515921 F\n0.605020 0.230688 0.484079 F\n0.230688 0.605020 0.984079 F\n0.769312 0.394980 0.015921 F\n0.693566 0.806765 0.585875 F\n0.306434 0.193235 0.414125 F\n0.193235 0.306434 0.914125 F\n0.806765 0.693566 0.085875 F\n0.862218 0.025834 0.118798 F\n0.137782 0.974166 0.881202 F\n0.974166 0.137782 0.381202 F\n0.025834 0.862218 0.618798 F\n0.577449 0.400587 0.658213 F\n0.422551 0.599413 0.341787 F\n0.599413 0.422551 0.841787 F\n0.400587 0.577449 0.158213 F\n0.547378 0.128977 0.778367 F\n0.452622 0.871023 0.221633 F\n0.871023 0.452622 0.721633 F\n0.128977 0.547378 0.278367 F\n0.670929 0.079291 0.952014 F\n0.329071 0.920709 0.047986 F\n0.920709 0.329071 0.547986 F\n0.079291 0.670929 0.452014 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Fe",
"Co",
"F"
],
"chemical_system": "Ba-Ca-Co-F-Fe",
"density": 4.377526941618899,
"density_atomic": 0.07017418123038227,
"volume": 570.0102131392135,
"volume_molar": 8.581704345404864,
"formula_full": "Ba4 Ca2 Fe4 Co2 F28",
"formula_reduced": "Ba2CaFe2CoF14",
"formula_anonymous": "ABC2D2E14",
"energy": -246.17730375,
"energy_per_atom": -6.15443259375,
"energy_above_hull": null,
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"energy_uncorrected": -220.94130375,
"band_gap": 2.6655,
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"is_magnetic": true,
"total_magnetization": 13.9694919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.548000Z",
"spacegroup": 15
},
{
"id": "mp-1198479",
"created_at": "2022-09-04T14:40:38.719482Z",
"structure_string": "Mn40 Si16\n1.0\n8.687913 0.000000 0.000000\n0.000000 8.687913 0.000000\n0.000000 0.000000 8.830056\nMn Si\n40 16\ndirect\n0.921328 0.324138 0.423320 Mn\n0.078672 0.675862 0.923320 Mn\n0.824138 0.578672 0.173320 Mn\n0.175862 0.421328 0.673320 Mn\n0.675862 0.078672 0.076680 Mn\n0.324138 0.921328 0.576680 Mn\n0.578672 0.824138 0.826680 Mn\n0.421328 0.175862 0.326680 Mn\n0.671515 0.268594 0.595841 Mn\n0.328485 0.731406 0.095841 Mn\n0.768594 0.828485 0.345841 Mn\n0.231406 0.171515 0.845841 Mn\n0.731406 0.328485 0.904159 Mn\n0.268594 0.671515 0.404159 Mn\n0.828485 0.768594 0.654159 Mn\n0.171515 0.231406 0.154159 Mn\n0.632507 0.367493 0.250000 Mn\n0.367493 0.632507 0.750000 Mn\n0.867493 0.867493 0.000000 Mn\n0.132507 0.132507 0.500000 Mn\n0.958746 0.041254 0.250000 Mn\n0.041254 0.958746 0.750000 Mn\n0.541254 0.541254 0.000000 Mn\n0.458746 0.458746 0.500000 Mn\n0.870271 0.045933 0.533479 Mn\n0.129729 0.954067 0.033479 Mn\n0.545933 0.629729 0.283479 Mn\n0.454067 0.370271 0.783479 Mn\n0.954067 0.129729 0.966521 Mn\n0.045933 0.870271 0.466521 Mn\n0.629729 0.545933 0.716521 Mn\n0.370271 0.454067 0.216521 Mn\n0.959255 0.223827 0.704991 Mn\n0.040745 0.776173 0.204991 Mn\n0.723827 0.540745 0.454991 Mn\n0.276173 0.459255 0.954991 Mn\n0.776173 0.040745 0.795009 Mn\n0.223827 0.959255 0.295009 Mn\n0.540745 0.723827 0.545009 Mn\n0.459255 0.276173 0.045009 Mn\n0.884196 0.474055 0.661423 Si\n0.115804 0.525945 0.161423 Si\n0.974055 0.615804 0.411423 Si\n0.025945 0.384196 0.911423 Si\n0.525945 0.115804 0.838577 Si\n0.474055 0.884196 0.338577 Si\n0.615804 0.974055 0.588577 Si\n0.384196 0.025945 0.088577 Si\n0.873166 0.296062 0.153429 Si\n0.126834 0.703938 0.653429 Si\n0.796062 0.626834 0.903429 Si\n0.203938 0.373166 0.403429 Si\n0.703938 0.126834 0.346571 Si\n0.296062 0.873166 0.846571 Si\n0.626834 0.796062 0.096571 Si\n0.373166 0.203938 0.596571 Si\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Mn",
"Si"
],
"chemical_system": "Mn-Si",
"density": 6.594632117765734,
"density_atomic": 0.0840221214230482,
"volume": 666.4911460404828,
"volume_molar": 7.167327672766972,
"formula_full": "Mn40 Si16",
"formula_reduced": "Mn5Si2",
"formula_anonymous": "A2B5",
"energy": -462.56938066,
"energy_per_atom": -8.260167511785713,
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"updated_at": "2021-11-28T01:35:02.907000Z",
"spacegroup": 92
},
{
"id": "mp-754378",
"created_at": "2022-09-04T14:40:38.729449Z",
"structure_string": "Li2 V6 O8\n1.0\n3.200572 3.016119 4.377666\n-2.994617 3.094352 -4.330783\n-2.921546 3.155368 4.324300\nLi V O\n2 6 8\ndirect\n0.999974 0.500018 0.000014 Li\n0.499974 0.500019 0.000014 Li\n0.999966 0.000021 0.500013 V\n0.999970 0.500022 0.500013 V\n0.499970 0.500022 0.500011 V\n0.499963 0.000021 0.500015 V\n0.499969 0.000021 0.000013 V\n0.999968 0.000021 0.000015 V\n0.012875 0.764233 0.735832 O\n0.514840 0.765856 0.734044 O\n0.485098 0.234185 0.265983 O\n0.987062 0.235809 0.264196 O\n0.000039 0.757876 0.258026 O\n0.499670 0.758139 0.258196 O\n0.500268 0.241909 0.741830 O\n0.999899 0.242168 0.741998 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.587459831719169,
"density_atomic": 0.09876991817509077,
"volume": 161.99264204751677,
"volume_molar": 6.0971405780902534,
"formula_full": "Li2 V6 O8",
"formula_reduced": "LiV3O4",
"formula_anonymous": "AB3C4",
"energy": -134.52680418,
"energy_per_atom": -8.40792526125,
"energy_above_hull": null,
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"energy_uncorrected": -118.83080418,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:04.486000Z",
"spacegroup": 65
},
{
"id": "mp-759126",
"created_at": "2022-09-04T14:40:37.785834Z",
"structure_string": "Li8 Mn8 P12 O48\n1.0\n8.540052 0.000000 0.000000\n-0.056416 8.594047 0.000000\n-0.234540 -0.021404 12.317173\nLi Mn P O\n8 8 12 48\ndirect\n0.228679 0.771694 0.814124 Li\n0.280985 0.220089 0.320280 Li\n0.283995 0.272318 0.687357 Li\n0.696135 0.735788 0.308322 Li\n0.779051 0.282185 0.821475 Li\n0.780092 0.226513 0.186652 Li\n0.924539 0.918941 0.704872 Li\n0.952786 0.579972 0.282726 Li\n0.251869 0.460063 0.887435 Mn\n0.250300 0.031309 0.114588 Mn\n0.255274 0.959711 0.609768 Mn\n0.257169 0.540368 0.384780 Mn\n0.749679 0.466157 0.616432 Mn\n0.751856 0.040189 0.388121 Mn\n0.743234 0.960223 0.888859 Mn\n0.747696 0.539166 0.105537 Mn\n0.038620 0.252274 0.502772 P\n0.106932 0.393037 0.148055 P\n0.103886 0.102684 0.861025 P\n0.398526 0.603387 0.640003 P\n0.395276 0.894223 0.349048 P\n0.460786 0.752305 0.001254 P\n0.534179 0.246332 0.001837 P\n0.608047 0.105536 0.649344 P\n0.611976 0.396919 0.362694 P\n0.899959 0.609266 0.848869 P\n0.896944 0.897293 0.142174 P\n0.957306 0.745984 0.498235 P\n0.057379 0.645521 0.420813 O\n0.051007 0.855614 0.575375 O\n0.080070 0.600672 0.836849 O\n0.077597 0.899049 0.154050 O\n0.151645 0.070235 0.978438 O\n0.155133 0.438432 0.036426 O\n0.146118 0.159800 0.582871 O\n0.149595 0.342164 0.424086 O\n0.160620 0.265643 0.823991 O\n0.158293 0.225715 0.180841 O\n0.160267 0.977254 0.782050 O\n0.169170 0.511007 0.236305 O\n0.323976 0.484348 0.714763 O\n0.320453 0.011431 0.266336 O\n0.356105 0.722517 0.320547 O\n0.343962 0.769453 0.673990 O\n0.353760 0.659486 0.921606 O\n0.354090 0.844660 0.076931 O\n0.351432 0.572600 0.520594 O\n0.339592 0.945906 0.458669 O\n0.427855 0.098146 0.663656 O\n0.429963 0.398598 0.341715 O\n0.442803 0.353559 0.925531 O\n0.439347 0.140908 0.076067 O\n0.558518 0.649557 0.077684 O\n0.556294 0.854317 0.922193 O\n0.579559 0.603548 0.653490 O\n0.575578 0.908819 0.338465 O\n0.657181 0.061112 0.536990 O\n0.645959 0.420374 0.483834 O\n0.644717 0.156792 0.923081 O\n0.644687 0.337497 0.081127 O\n0.659773 0.274642 0.682119 O\n0.661427 0.232682 0.324589 O\n0.692174 0.990533 0.729538 O\n0.697095 0.518740 0.294344 O\n0.823116 0.490035 0.767446 O\n0.822579 0.015760 0.216959 O\n0.855509 0.780324 0.820862 O\n0.847451 0.728411 0.179079 O\n0.855709 0.653276 0.577434 O\n0.847772 0.833416 0.418411 O\n0.845450 0.560121 0.959302 O\n0.846083 0.924154 0.023523 O\n0.920668 0.105484 0.847403 O\n0.923829 0.403391 0.161682 O\n0.941197 0.356958 0.575581 O\n0.945020 0.143411 0.426702 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0027202869718015,
"density_atomic": 0.08407063183785614,
"volume": 904.0017701612894,
"volume_molar": 7.16319198315849,
"formula_full": "Li8 Mn8 P12 O48",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -578.4614390500001,
"energy_per_atom": -7.611334724342107,
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"energy_uncorrected": -532.14143905,
"band_gap": 0.3269999999999999,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:59.069000Z",
"spacegroup": 1
},
{
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