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{
"id": "mp-22144",
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"structure_string": "Ta4 In2 C2\n1.0\n1.583757 -2.743147 0.000000\n1.583757 2.743147 0.000000\n0.000000 0.000000 14.533480\nTa In C\n4 2 2\ndirect\n0.333333 0.666667 0.082972 Ta\n0.666667 0.333333 0.582972 Ta\n0.666667 0.333333 0.917028 Ta\n0.333333 0.666667 0.417028 Ta\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Ta4 Mn2 P12 O42\n1.0\n8.069843 0.000000 0.000000\n0.000000 6.667000 0.000000\n0.000000 6.491778 15.661810\nTa Mn P O\n4 2 12 42\ndirect\n0.978209 0.703098 0.833084 Ta\n0.021791 0.296902 0.166916 Ta\n0.478209 0.296902 0.666916 Ta\n0.521791 0.703098 0.333084 Ta\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.396145 0.818541 0.836891 P\n0.603855 0.181459 0.163109 P\n0.896145 0.181459 0.663109 P\n0.103855 0.818541 0.336891 P\n0.109393 0.546094 0.668428 P\n0.890607 0.453906 0.331572 P\n0.609393 0.453906 0.831572 P\n0.390607 0.546094 0.168428 P\n0.888805 0.792287 0.017587 P\n0.111195 0.207713 0.982413 P\n0.388805 0.207713 0.482413 P\n0.611195 0.792287 0.517587 P\n0.776882 0.822562 0.548748 O\n0.223118 0.177438 0.451252 O\n0.276882 0.177438 0.951252 O\n0.723118 0.822562 0.048748 O\n0.392797 0.235225 0.569591 O\n0.607203 0.764775 0.430409 O\n0.892797 0.764775 0.930409 O\n0.107203 0.235225 0.069591 O\n0.446111 0.596650 0.826524 O\n0.553889 0.403350 0.173476 O\n0.946111 0.403350 0.673476 O\n0.053889 0.596650 0.326524 O\n0.257391 0.384501 0.694317 O\n0.742609 0.615499 0.305683 O\n0.757391 0.615499 0.805683 O\n0.242609 0.384501 0.194317 O\n0.424504 0.998229 0.746102 O\n0.575496 0.001771 0.253898 O\n0.924504 0.001771 0.753898 O\n0.075496 0.998229 0.246102 O\n0.205931 0.792169 0.852017 O\n0.794069 0.207831 0.147983 O\n0.705931 0.207831 0.647983 O\n0.294069 0.792169 0.352017 O\n0.135058 0.723114 0.583797 O\n0.864942 0.276886 0.416203 O\n0.635058 0.276886 0.916203 O\n0.364942 0.723114 0.083797 O\n0.076276 0.626304 0.741597 O\n0.923724 0.373696 0.258403 O\n0.576276 0.373696 0.758403 O\n0.423724 0.626304 0.241597 O\n0.493240 0.853430 0.904545 O\n0.506760 0.146570 0.095455 O\n0.993240 0.146570 0.595455 O\n0.006760 0.853430 0.404545 O\n0.982796 0.598426 0.084245 O\n0.017204 0.401574 0.915755 O\n0.482796 0.401574 0.415755 O\n0.517204 0.598426 0.584245 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density": 3.6995735021353457,
"density_atomic": 0.07120553579066409,
"volume": 842.6311147547987,
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"formula_full": "Ta4 Mn2 P12 O42",
"formula_reduced": "Ta2Mn(P2O7)3",
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"energy": -508.34259161,
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"spacegroup": 14
},
{
"id": "mp-18369",
"created_at": "2022-09-04T14:43:39.410751Z",
"structure_string": "Ta4 Mn2 Zn4 O16\n1.0\n2.988967 9.827238 0.000000\n-2.988967 9.827238 0.000000\n0.000000 0.016226 5.319788\nTa Mn Zn O\n4 2 4 16\ndirect\n0.039634 0.726354 0.730754 Ta\n0.273646 0.960366 0.769246 Ta\n0.960366 0.273646 0.269246 Ta\n0.726354 0.039634 0.230754 Ta\n0.654285 0.345715 0.750000 Mn\n0.345715 0.654285 0.250000 Mn\n0.871108 0.566219 0.770126 Zn\n0.433781 0.128892 0.729874 Zn\n0.128892 0.433781 0.229874 Zn\n0.566219 0.871108 0.270126 Zn\n0.038312 0.817892 0.062687 O\n0.182108 0.961688 0.437313 O\n0.961688 0.182108 0.937313 O\n0.817892 0.038312 0.562687 O\n0.312039 0.566878 0.594950 O\n0.433122 0.687961 0.905050 O\n0.687961 0.433122 0.405050 O\n0.566878 0.312039 0.094950 O\n0.926291 0.716694 0.430347 O\n0.283306 0.073709 0.069653 O\n0.455100 0.156379 0.359071 O\n0.843621 0.544900 0.140929 O\n0.544900 0.843621 0.640929 O\n0.156379 0.455100 0.859071 O\n0.716694 0.926291 0.930347 O\n0.073709 0.283306 0.569653 O\n",
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"elements": [
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"chemical_system": "Mn-O-Ta-Zn",
"density": 7.179960147114633,
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"formula_full": "Ta4 Mn2 Zn4 O16",
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"updated_at": "2021-11-28T01:36:13.789000Z",
"spacegroup": 15
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{
"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",
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"elements": [
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"volume": 440.6762849635959,
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"formula_full": "Ta4 Mn4 Nb4 O24",
"formula_reduced": "TaMnNbO6",
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"energy": -350.71512334000005,
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"spacegroup": 18
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{
"id": "mp-755851",
"created_at": "2022-09-04T14:44:04.494176Z",
"structure_string": "Ta4 Mn4 O14\n1.0\n5.182959 0.000000 5.182959\n0.000000 5.182959 -5.182959\n0.000000 5.182959 5.182959\nTa Mn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.125000 0.125000 O\n0.750000 0.875000 0.875000 O\n0.357082 0.178541 0.571459 O\n0.750000 0.571459 0.571459 O\n0.750000 0.571459 0.178541 O\n0.750000 0.178541 0.178541 O\n0.750000 0.178541 0.571459 O\n0.857082 0.428541 0.821459 O\n0.142918 0.571459 0.178541 O\n0.250000 0.428541 0.428541 O\n0.250000 0.821459 0.428541 O\n0.250000 0.428541 0.821459 O\n0.250000 0.821459 0.821459 O\n0.642918 0.821459 0.428541 O\n",
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"formula_full": "Ta4 Mn4 O14",
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"spacegroup": 227
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{
"id": "mp-1208589",
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"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",
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"formula_full": "Ta4 Mn4 O16",
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"spacegroup": 13
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{
"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",
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"formula_full": "Ta4 Mn4 O16",
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"spacegroup": 2
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{
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"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",
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{
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"structure_string": "Ta4 Mn8\n1.0\n2.403858 -4.163604 0.000000\n2.403858 4.163604 0.000000\n0.000000 0.000000 7.909945\nTa Mn\n4 8\ndirect\n0.333333 0.666667 0.063394 Ta\n0.666667 0.333333 0.563394 Ta\n0.666667 0.333333 0.936606 Ta\n0.333333 0.666667 0.436606 Ta\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.828145 0.656289 0.250000 Mn\n0.171855 0.828145 0.750000 Mn\n0.656289 0.828145 0.750000 Mn\n0.343711 0.171855 0.250000 Mn\n0.828145 0.171855 0.250000 Mn\n0.171855 0.343711 0.750000 Mn\n",
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{
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"structure_string": "Ta4 Mn8 N12\n1.0\n5.464640 0.249348 0.211162\n-8.412507 4.358747 -0.000000\n0.035855 0.069200 10.429407\nTa Mn N\n4 8 12\ndirect\n0.648640 0.340459 0.641557 Ta\n0.351360 0.691819 0.858443 Ta\n0.351360 0.659541 0.358443 Ta\n0.648640 0.308181 0.141557 Ta\n0.518038 0.074010 0.823026 Mn\n0.481962 0.555972 0.676974 Mn\n0.481962 0.925990 0.176974 Mn\n0.518038 0.444028 0.323026 Mn\n0.723511 0.970291 0.593509 Mn\n0.276489 0.246780 0.906491 Mn\n0.276489 0.029709 0.406491 Mn\n0.723511 0.753220 0.093509 Mn\n1.000000 0.660208 0.750000 N\n0.000000 0.339792 0.250000 N\n0.788539 0.199946 0.637353 N\n0.211461 0.411408 0.862647 N\n0.211461 0.800054 0.362647 N\n0.788539 0.588592 0.137353 N\n0.360606 0.090107 0.983197 N\n0.639394 0.729502 0.516803 N\n0.639394 0.909893 0.016803 N\n0.360606 0.270498 0.483197 N\n1.000000 0.004311 0.750000 N\n0.000000 0.995689 0.250000 N\n",
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"density": 8.183940448807103,
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"formula_full": "Ta4 Mn8 N12",
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"spacegroup": 15
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{
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"structure_string": "Ta4 Mn8 O18\n1.0\n5.381099 -0.000051 0.000010\n-2.690593 4.660188 -0.000006\n0.000027 -0.000003 14.531013\nTa Mn O\n4 8 18\ndirect\n0.000001 0.000007 0.356292 Ta\n0.000003 0.000002 0.143664 Ta\n0.999994 0.999994 0.643665 Ta\n0.999998 0.999995 0.856293 Ta\n0.666665 0.333304 0.481501 Mn\n0.666708 0.333357 0.981494 Mn\n0.666664 0.333335 0.695401 Mn\n0.666664 0.333346 0.195401 Mn\n0.333371 0.666699 0.018506 Mn\n0.333309 0.666650 0.518504 Mn\n0.333287 0.666639 0.804717 Mn\n0.333331 0.666718 0.304725 Mn\n0.276597 0.999986 0.249997 O\n0.000030 0.276623 0.250001 O\n0.723377 0.723406 0.250000 O\n0.723372 0.999963 0.749999 O\n0.000017 0.723401 0.749998 O\n0.276594 0.276612 0.749998 O\n0.693467 0.665477 0.586135 O\n0.334514 0.027977 0.586137 O\n0.972016 0.306528 0.586137 O\n0.027992 0.334527 0.913837 O\n0.306544 0.972013 0.913837 O\n0.665471 0.693451 0.913838 O\n0.306547 0.334524 0.413839 O\n0.665468 0.972008 0.413840 O\n0.027985 0.693457 0.413837 O\n0.972022 0.665484 0.086136 O\n0.693474 0.027985 0.086135 O\n0.334519 0.306530 0.086134 O\n",
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"density": 6.613538616368135,
"density_atomic": 0.08232909102165124,
"volume": 364.3912452781785,
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"formula_full": "Ta4 Mn8 O18",
"formula_reduced": "Ta2Mn4O9",
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:34:54.695000Z",
"spacegroup": 165
},
{
"id": "mp-690508",
"created_at": "2022-09-04T14:42:07.929318Z",
"structure_string": "Ta4 Mn8 O18\n1.0\n2.699465 5.025769 0.000000\n-2.699465 5.025769 0.000000\n0.000000 0.609925 13.404484\nTa Mn O\n4 8 18\ndirect\n0.014886 0.996680 0.995832 Ta\n0.676010 0.664245 0.170789 Ta\n0.664245 0.676010 0.670789 Ta\n0.996680 0.014886 0.495832 Ta\n0.345607 0.344284 0.336595 Mn\n0.385275 0.373485 0.097678 Mn\n0.712718 0.726758 0.428242 Mn\n0.050496 0.049185 0.261857 Mn\n0.049185 0.050496 0.761857 Mn\n0.344284 0.345607 0.836595 Mn\n0.373485 0.385275 0.597678 Mn\n0.726758 0.712718 0.928242 Mn\n0.621670 0.370916 0.230577 O\n0.771497 0.401697 0.039726 O\n0.247296 0.859204 0.120683 O\n0.063488 0.446158 0.203407 O\n0.520496 0.896114 0.285793 O\n0.936660 0.699101 0.578280 O\n0.699101 0.936660 0.078280 O\n0.082524 0.770568 0.380239 O\n0.595168 0.167034 0.467344 O\n0.401697 0.771497 0.539726 O\n0.859204 0.247296 0.620683 O\n0.282356 0.018026 0.914158 O\n0.018026 0.282356 0.414158 O\n0.446158 0.063488 0.703407 O\n0.896114 0.520496 0.785793 O\n0.770568 0.082524 0.880239 O\n0.167034 0.595168 0.967344 O\n0.370916 0.621670 0.730577 O\n",
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],
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"density": 6.625848590854275,
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"volume": 363.7142532112999,
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"formula_full": "Ta4 Mn8 O18",
"formula_reduced": "Ta2Mn4O9",
"formula_anonymous": "A2B4C9",
"energy": -289.61600936,
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"updated_at": "2021-11-28T01:35:42.608000Z",
"spacegroup": 9
}
]
}