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{
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"results": [
{
"id": "mp-1097620",
"created_at": "2022-09-04T14:45:28.735205Z",
"structure_string": "Ta1 Mn2 Si1\n1.0\n-4.689695 5.101419 7.243703\n4.689695 -5.101419 7.243703\n4.689695 5.101419 -7.243703\nTa Mn Si\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.252381 0.252381 Mn\n0.000000 0.747619 0.747619 Mn\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mn-Si-Ta",
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"volume": 693.1962759288696,
"volume_molar": 104.3631386987863,
"formula_full": "Ta1 Mn2 Si1",
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"spacegroup": 71
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{
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"structure_string": "Ta1 Mn2 V1\n1.0\n-5.072119 5.125395 7.408453\n5.072119 -5.125395 7.408453\n5.072119 5.125395 -7.408453\nTa Mn V\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ta\n0.726884 0.000000 0.726884 Mn\n0.273116 0.000000 0.273116 Mn\n0.000000 0.000000 0.000000 V\n",
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"V"
],
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"volume": 770.3787530063441,
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"updated_at": "2021-11-28T01:37:41.890000Z",
"spacegroup": 71
},
{
"id": "mp-961654",
"created_at": "2022-09-04T14:47:12.879817Z",
"structure_string": "Ta1 Mn1 As1\n1.0\n0.000000 3.031442 3.031442\n3.031442 0.000000 3.031442\n3.031442 3.031442 0.000000\nTa Mn As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 As\n",
"nsites": 3,
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"density": 9.263238302413278,
"density_atomic": 0.05384476289932249,
"volume": 55.715724955634414,
"volume_molar": 11.184264607609173,
"formula_full": "Ta1 Mn1 As1",
"formula_reduced": "TaMnAs",
"formula_anonymous": "ABC",
"energy": -24.48319075,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.962000Z",
"spacegroup": 216
},
{
"id": "mp-1077930",
"created_at": "2022-09-04T14:48:14.801470Z",
"structure_string": "Ta1 Mn2 B4\n1.0\n-1.521457 1.579732 6.453861\n1.521457 -1.579732 6.453861\n1.521457 1.579732 -6.453861\nTa Mn B\n1 2 4\ndirect\n0.000000 0.500000 0.500000 Ta\n0.187681 0.187681 0.000000 Mn\n0.812319 0.812319 0.000000 Mn\n0.353240 0.353240 0.000000 B\n0.646760 0.646760 0.000000 B\n0.427300 0.927300 0.500000 B\n0.572700 0.072700 0.500000 B\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"B"
],
"chemical_system": "B-Mn-Ta",
"density": 8.94048828388427,
"density_atomic": 0.11281720677711697,
"volume": 62.04727275183549,
"volume_molar": 5.337963004080941,
"formula_full": "Ta1 Mn2 B4",
"formula_reduced": "Ta(MnB2)2",
"formula_anonymous": "AB2C4",
"energy": -61.02160949,
"energy_per_atom": -8.717372784285715,
"energy_above_hull": null,
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"energy_uncorrected": -61.02160949,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.482000Z",
"spacegroup": 71
},
{
"id": "mp-1106384",
"created_at": "2022-09-04T14:47:09.378519Z",
"structure_string": "Ta6 Mn6 Ge6\n1.0\n-3.485505 3.496102 6.060032\n3.485505 -3.496102 6.060032\n3.485505 3.496102 -6.060032\nTa Mn Ge\n6 6 6\ndirect\n0.914129 0.239307 0.419033 Ta\n0.085871 0.504904 0.325178 Ta\n0.320274 0.239307 0.825178 Ta\n0.679726 0.504904 0.919033 Ta\n0.500000 0.761365 0.261365 Ta\n0.000000 0.761365 0.761365 Ta\n0.930297 0.874086 0.443789 Mn\n0.069703 0.513492 0.943789 Mn\n0.543643 0.510256 0.466613 Mn\n0.456357 0.922969 0.966613 Mn\n0.737478 0.098013 0.860535 Mn\n0.262522 0.123057 0.360535 Mn\n0.665342 0.171251 0.503675 Ge\n0.334658 0.838334 0.505909 Ge\n0.167575 0.171251 0.005909 Ge\n0.832425 0.838334 0.003675 Ge\n0.713644 0.457546 0.243902 Ge\n0.286356 0.530258 0.743902 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Ta",
"density": 10.406562507962251,
"density_atomic": 0.06093794316216177,
"volume": 295.3824672437705,
"volume_molar": 9.882415532100419,
"formula_full": "Ta6 Mn6 Ge6",
"formula_reduced": "TaMnGe",
"formula_anonymous": "ABC",
"energy": -153.062048,
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"updated_at": "2021-11-28T01:37:56.242000Z",
"spacegroup": 46
},
{
"id": "mp-1079643",
"created_at": "2022-09-04T14:43:42.049702Z",
"structure_string": "Ta3 Mn3 Ge3\n1.0\n3.278210 -5.678026 0.000000\n3.278210 5.678026 0.000000\n0.000000 0.000000 3.615958\nTa Mn Ge\n3 3 3\ndirect\n0.415460 0.415460 0.500000 Ta\n0.584540 0.000000 0.500000 Ta\n0.000000 0.584540 0.500000 Ta\n0.750062 0.750062 0.000000 Mn\n0.249938 0.000000 0.000000 Mn\n0.000000 0.249938 0.000000 Mn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Ta",
"density": 11.417591338211878,
"density_atomic": 0.0668582475225997,
"volume": 134.61316043256718,
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"formula_full": "Ta3 Mn3 Ge3",
"formula_reduced": "TaMnGe",
"formula_anonymous": "ABC",
"energy": -79.23714075,
"energy_per_atom": -8.80412675,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:13.855000Z",
"spacegroup": 189
},
{
"id": "mp-1217948",
"created_at": "2022-09-04T14:39:17.780624Z",
"structure_string": "Ta4 Mn4 Nb4 O24\n1.0\n5.140436 0.000000 0.000000\n0.000000 5.866607 0.000000\n0.000000 0.000000 14.612776\nTa Mn Nb O\n4 4 4 24\ndirect\n0.014241 0.072980 0.163134 Ta\n0.514241 0.927020 0.336866 Ta\n0.485759 0.927020 0.663134 Ta\n0.985759 0.072980 0.836866 Ta\n0.000000 0.577772 0.000000 Mn\n0.500000 0.422228 0.500000 Mn\n0.500000 0.928267 0.000000 Mn\n0.000000 0.071733 0.500000 Mn\n0.486603 0.429656 0.838252 Nb\n0.986603 0.570344 0.661748 Nb\n0.013397 0.570344 0.338252 Nb\n0.513397 0.429656 0.161748 Nb\n0.656036 0.623085 0.743777 O\n0.156036 0.376915 0.756223 O\n0.843964 0.376915 0.243777 O\n0.343964 0.623085 0.256223 O\n0.837954 0.882067 0.255330 O\n0.337954 0.117933 0.244670 O\n0.662046 0.117933 0.755330 O\n0.162046 0.882067 0.744670 O\n0.345911 0.633117 0.918811 O\n0.845911 0.366883 0.581189 O\n0.154089 0.366883 0.418811 O\n0.654089 0.633117 0.081189 O\n0.153444 0.867178 0.082191 O\n0.653444 0.132822 0.417809 O\n0.346556 0.132822 0.582191 O\n0.846556 0.867178 0.917809 O\n0.809797 0.348012 0.900517 O\n0.309797 0.651988 0.599483 O\n0.690203 0.651988 0.400517 O\n0.190203 0.348012 0.099483 O\n0.693054 0.149760 0.099303 O\n0.193054 0.850240 0.400697 O\n0.806946 0.850240 0.599303 O\n0.306946 0.149760 0.900697 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Nb",
"O"
],
"chemical_system": "Mn-Nb-O-Ta",
"density": 6.402688447472899,
"density_atomic": 0.08169261934068893,
"volume": 440.6762849635959,
"volume_molar": 7.3717072712351275,
"formula_full": "Ta4 Mn4 Nb4 O24",
"formula_reduced": "TaMnNbO6",
"formula_anonymous": "ABCD6",
"energy": -350.71512334000005,
"energy_per_atom": -9.742086759444446,
"energy_above_hull": null,
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"energy_uncorrected": -327.55512334,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.378000Z",
"spacegroup": 18
},
{
"id": "mp-1217938",
"created_at": "2022-09-04T14:44:42.876039Z",
"structure_string": "Ta2 Mn2 N2 O4\n1.0\n2.634423 4.530825 0.000000\n-2.634423 4.530825 0.000000\n0.000000 2.995032 4.790911\nTa Mn N O\n2 2 2 4\ndirect\n0.497462 0.996237 0.509375 Ta\n0.996237 0.497462 0.009375 Ta\n0.229033 0.688240 0.386780 Mn\n0.688240 0.229033 0.886780 Mn\n0.385509 0.632883 0.692356 N\n0.632883 0.385509 0.192356 N\n0.767932 0.898599 0.711640 O\n0.124229 0.278217 0.702339 O\n0.278217 0.124229 0.202339 O\n0.898599 0.767932 0.211640 O\n",
"nsites": 10,
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"elements": [
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"N",
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],
"chemical_system": "Mn-N-O-Ta",
"density": 8.185591394014399,
"density_atomic": 0.08743576289281337,
"volume": 114.36967745405163,
"volume_molar": 6.887502963040974,
"formula_full": "Ta2 Mn2 N2 O4",
"formula_reduced": "TaMnNO2",
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"energy": -98.87519814,
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"updated_at": "2021-11-28T01:36:43.426000Z",
"spacegroup": 9
},
{
"id": "mp-1208589",
"created_at": "2022-09-04T14:43:15.704691Z",
"structure_string": "Ta4 Mn4 O16\n1.0\n0.047147 -0.000003 -5.032672\n0.000002 -5.762860 -0.000004\n-9.433742 0.000004 0.284676\nTa Mn O\n4 4 16\ndirect\n0.749991 0.332209 0.250007 Ta\n0.750004 0.332211 0.749992 Ta\n0.250010 0.667790 0.249994 Ta\n0.249993 0.667789 0.750010 Ta\n0.750004 0.841025 0.500001 Mn\n0.250009 0.158963 0.000002 Mn\n0.750003 0.841303 0.999997 Mn\n0.249994 0.158719 0.500004 Mn\n0.426862 0.875732 0.385715 O\n0.426846 0.875750 0.885706 O\n0.573136 0.124264 0.114286 O\n0.573151 0.124250 0.614292 O\n0.073150 0.875751 0.114289 O\n0.073138 0.875733 0.614286 O\n0.926848 0.124250 0.385710 O\n0.926863 0.124266 0.885714 O\n0.928711 0.612662 0.360340 O\n0.928714 0.612668 0.860341 O\n0.071286 0.387338 0.139659 O\n0.071288 0.387330 0.639657 O\n0.571289 0.612669 0.139658 O\n0.571289 0.612658 0.639660 O\n0.428710 0.387332 0.360341 O\n0.428709 0.387338 0.860339 O\n",
"nsites": 24,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Ta",
"density": 7.28222003068583,
"density_atomic": 0.08774317445795686,
"volume": 273.52554940327434,
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"formula_full": "Ta4 Mn4 O16",
"formula_reduced": "TaMnO4",
"formula_anonymous": "ABC4",
"energy": -229.7683543,
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"updated_at": "2021-11-28T01:36:09.179000Z",
"spacegroup": 13
},
{
"id": "mp-1306705",
"created_at": "2022-09-04T14:42:58.866501Z",
"structure_string": "Ta4 Mn4 O16\n1.0\n4.689034 -0.041860 4.937777\n4.918582 -5.938929 -0.264957\n4.748143 -0.288335 -5.190628\nTa Mn O\n4 4 16\ndirect\n0.700827 0.332607 0.453736 Ta\n0.201019 0.332638 0.953761 Ta\n0.798983 0.667360 0.046241 Ta\n0.299173 0.667389 0.546265 Ta\n0.704679 0.844168 0.451815 Mn\n0.295319 0.155834 0.548180 Mn\n0.204659 0.844354 0.951724 Mn\n0.795341 0.155642 0.048279 Mn\n0.462977 0.885532 0.877743 O\n0.962983 0.885646 0.377607 O\n0.037014 0.114356 0.622390 O\n0.537028 0.114466 0.122258 O\n0.916776 0.866858 0.983306 O\n0.416962 0.866847 0.483219 O\n0.583038 0.133155 0.516781 O\n0.083227 0.133143 0.016693 O\n0.367676 0.619921 0.289044 O\n0.867707 0.619980 0.788954 O\n0.132291 0.380020 0.211048 O\n0.632324 0.380081 0.710954 O\n0.773627 0.604757 0.339863 O\n0.273584 0.604755 0.839893 O\n0.726415 0.395245 0.160108 O\n0.226372 0.395243 0.660138 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.232377943744925,
"density_atomic": 0.08714262916938056,
"volume": 275.4105565641221,
"volume_molar": 6.910671410079522,
"formula_full": "Ta4 Mn4 O16",
"formula_reduced": "TaMnO4",
"formula_anonymous": "ABC4",
"energy": -229.96648995,
"energy_per_atom": -9.58193708125,
"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.592000Z",
"spacegroup": 2
},
{
"id": "mp-1093544",
"created_at": "2022-09-04T14:44:05.311617Z",
"structure_string": "Ta1 Mn1 Os2\n1.0\n-4.833211 5.332763 7.541498\n4.833211 -5.332763 7.541498\n4.833211 5.332763 -7.541498\nTa Mn Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.266125 0.266125 Os\n0.000000 0.733875 0.733875 Os\n",
"nsites": 4,
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"elements": [
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"Mn",
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],
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"density": 1.316339690989093,
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"volume": 777.5094027843105,
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"formula_full": "Ta1 Mn1 Os2",
"formula_reduced": "TaMnOs2",
"formula_anonymous": "ABC2",
"energy": -27.27896319,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:30.391000Z",
"spacegroup": 71
},
{
"id": "mp-21066",
"created_at": "2022-09-04T14:46:42.352635Z",
"structure_string": "Ta4 Mn4 P4\n1.0\n3.667079 0.000000 0.000000\n0.000000 6.074659 0.001989\n0.000000 0.002301 6.994183\nTa Mn P\n4 4 4\ndirect\n0.750000 0.977438 0.821844 Ta\n0.250000 0.522552 0.322080 Ta\n0.250000 0.022548 0.178106 Ta\n0.750000 0.477453 0.677956 Ta\n0.750000 0.348195 0.059865 Mn\n0.250000 0.651834 0.940182 Mn\n0.750000 0.848072 0.440156 Mn\n0.250000 0.151933 0.559777 Mn\n0.250000 0.780953 0.622463 P\n0.750000 0.219009 0.377547 P\n0.250000 0.280817 0.877390 P\n0.750000 0.719195 0.122635 P\n",
"nsites": 12,
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"elements": [
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"Mn",
"P"
],
"chemical_system": "Mn-P-Ta",
"density": 11.376611998157085,
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"volume": 155.80418340220504,
"volume_molar": 7.818956028707786,
"formula_full": "Ta4 Mn4 P4",
"formula_reduced": "TaMnP",
"formula_anonymous": "ABC",
"energy": -114.95502746,
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"formation_energy_per_atom": null,
"energy_uncorrected": -114.95502746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2017627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.291000Z",
"spacegroup": 62
}
]
}