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{
"id": "mp-757016",
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"structure_string": "Ti5 Fe7 O18\n1.0\n5.563056 0.000000 0.000000\n-0.805726 7.588614 0.000000\n-2.363345 -3.784094 7.746269\nTi Fe O\n5 7 18\ndirect\n0.704702 0.147616 0.000688 Ti\n0.626254 0.187291 0.667402 Ti\n0.288751 0.849411 0.994393 Ti\n0.382471 0.809067 0.334852 Ti\n0.963162 0.522971 0.337624 Ti\n0.291159 0.357235 0.996163 Fe\n0.037835 0.480449 0.664206 Fe\n0.710022 0.643976 0.998908 Fe\n0.965302 0.025238 0.336994 Fe\n0.374724 0.307444 0.330371 Fe\n0.619740 0.683466 0.666658 Fe\n0.042859 0.980227 0.666560 Fe\n0.416929 0.154249 0.793984 O\n0.909498 0.179158 0.871329 O\n0.292728 0.559078 0.896308 O\n0.041499 0.788377 0.782945 O\n0.367107 0.112356 0.448732 O\n0.724225 0.460017 0.757933 O\n0.600422 0.873449 0.911177 O\n0.928402 0.187440 0.561681 O\n0.255235 0.511311 0.528673 O\n0.753532 0.489459 0.460421 O\n0.059831 0.800450 0.418595 O\n0.390403 0.131356 0.090271 O\n0.274110 0.537454 0.240747 O\n0.946440 0.206061 0.222527 O\n0.619663 0.882931 0.552439 O\n0.721619 0.446240 0.117035 O\n0.089204 0.831242 0.136415 O\n0.602171 0.854980 0.213970 O\n",
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{
"id": "mp-766233",
"created_at": "2022-09-04T14:43:14.253041Z",
"structure_string": "Ba6 Mn24 O48\n1.0\n5.952762 0.000000 0.000000\n1.467204 12.880128 0.000000\n1.542503 0.006039 12.881348\nBa Mn O\n6 24 48\ndirect\n0.170312 0.855220 0.516281 Ba\n0.403788 0.483736 0.854914 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.596212 0.516264 0.145086 Ba\n0.829688 0.144780 0.483719 Ba\n0.575067 0.719274 0.977502 Mn\n0.075323 0.716153 0.980920 Mn\n0.858245 0.781486 0.787726 Mn\n0.356635 0.784405 0.788373 Mn\n0.183957 0.622375 0.635343 Mn\n0.686989 0.627089 0.630538 Mn\n0.435654 0.980942 0.283682 Mn\n0.933491 0.977478 0.280830 Mn\n0.999338 0.630311 0.373230 Mn\n0.498219 0.635101 0.377581 Mn\n0.249660 0.788038 0.214960 Mn\n0.747956 0.788071 0.219248 Mn\n0.252044 0.211929 0.780752 Mn\n0.750340 0.211962 0.785040 Mn\n0.501781 0.364899 0.622419 Mn\n0.000662 0.369689 0.626770 Mn\n0.066509 0.022522 0.719170 Mn\n0.564346 0.019058 0.716318 Mn\n0.816043 0.377625 0.364657 Mn\n0.313011 0.372911 0.369462 Mn\n0.141755 0.218514 0.212274 Mn\n0.643365 0.215595 0.211627 Mn\n0.424933 0.280726 0.022498 Mn\n0.924677 0.283847 0.019080 Mn\n0.308157 0.818971 0.941379 O\n0.811304 0.818461 0.940293 O\n0.096175 0.879785 0.762876 O\n0.582434 0.879934 0.767183 O\n0.850407 0.994805 0.627749 O\n0.339985 0.000964 0.627076 O\n0.607992 0.687642 0.825294 O\n0.134637 0.686694 0.826008 O\n0.402909 0.727978 0.649462 O\n0.910588 0.728039 0.649126 O\n0.653341 0.373131 0.995195 O\n0.161989 0.372038 0.999731 O\n0.457622 0.527866 0.648392 O\n0.952933 0.529509 0.644200 O\n0.718184 0.940278 0.182473 O\n0.221181 0.941568 0.180148 O\n0.724020 0.643347 0.470391 O\n0.218174 0.649036 0.472377 O\n0.473140 0.236864 0.879711 O\n0.969133 0.232726 0.879650 O\n0.451594 0.826195 0.312875 O\n0.978758 0.825655 0.312216 O\n0.232731 0.350633 0.727462 O\n0.725467 0.350716 0.728282 O\n0.274533 0.649284 0.271718 O\n0.767269 0.649367 0.272538 O\n0.548406 0.173805 0.687125 O\n0.021242 0.174345 0.687784 O\n0.526860 0.763136 0.120289 O\n0.030867 0.767274 0.120350 O\n0.275980 0.356653 0.529609 O\n0.781826 0.350964 0.527623 O\n0.281816 0.059722 0.817527 O\n0.778819 0.058432 0.819852 O\n0.542378 0.472134 0.351608 O\n0.047067 0.470491 0.355800 O\n0.346659 0.626869 0.004805 O\n0.838011 0.627962 0.000269 O\n0.597091 0.272022 0.350538 O\n0.089412 0.271961 0.350874 O\n0.392008 0.312358 0.174706 O\n0.865363 0.313306 0.173992 O\n0.149593 0.005195 0.372251 O\n0.660015 0.999036 0.372924 O\n0.417566 0.120066 0.232817 O\n0.903825 0.120215 0.237124 O\n0.691843 0.181029 0.058621 O\n0.188696 0.181539 0.059707 O\n",
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"elements": [
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"volume": 987.6430486039638,
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"formula_full": "Ba6 Mn24 O48",
"formula_reduced": "BaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -635.91316396,
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:43:14.257719Z",
"structure_string": "Mg3 Mn1\n1.0\n0.000000 3.402089 3.402089\n3.402089 0.000000 3.402089\n3.402089 3.402089 0.000000\nMg Mn\n3 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Mn\n",
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"formula_full": "Mg3 Mn1",
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{
"id": "mp-974386",
"created_at": "2022-09-04T14:43:14.263172Z",
"structure_string": "Rh3 F1\n1.0\n-2.053216 2.053216 3.219743\n2.053216 -2.053216 3.219743\n2.053216 2.053216 -3.219743\nRh F\n3 1\ndirect\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Rh3 F1",
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{
"id": "mp-1228559",
"created_at": "2022-09-04T14:43:14.267098Z",
"structure_string": "Al5 Ni41 B12\n1.0\n12.275359 -3.698161 0.000000\n12.275359 3.698161 0.000000\n11.161225 0.000000 6.307764\nAl Ni B\n5 41 12\ndirect\n0.625087 0.625087 0.625087 Al\n0.125020 0.125020 0.125020 Al\n0.874980 0.874980 0.874980 Al\n0.374913 0.374913 0.374913 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.838411 0.161589 Ni\n0.000000 0.337423 0.662577 Ni\n0.161589 0.838411 0.500000 Ni\n0.662577 0.337423 0.000000 Ni\n0.832264 0.167557 0.832264 Ni\n0.329932 0.669921 0.329932 Ni\n0.000000 0.662577 0.337423 Ni\n0.500000 0.161589 0.838411 Ni\n0.832264 0.832264 0.167557 Ni\n0.329932 0.329932 0.669921 Ni\n0.662577 0.000000 0.337423 Ni\n0.161589 0.500000 0.838411 Ni\n0.330079 0.670068 0.670068 Ni\n0.832443 0.167736 0.167736 Ni\n0.670068 0.670068 0.330079 Ni\n0.167736 0.167736 0.832443 Ni\n0.670068 0.330079 0.670068 Ni\n0.167736 0.832443 0.167736 Ni\n0.167557 0.832264 0.832264 Ni\n0.669921 0.329932 0.329932 Ni\n0.337423 0.662577 0.000000 Ni\n0.838411 0.161589 0.500000 Ni\n0.838411 0.500000 0.161589 Ni\n0.337423 0.000000 0.662577 Ni\n0.426360 0.955662 0.426360 Ni\n0.926548 0.455909 0.926548 Ni\n0.426360 0.426360 0.955662 Ni\n0.926548 0.926548 0.455909 Ni\n0.191048 0.191048 0.191048 Ni\n0.691315 0.691315 0.691315 Ni\n0.955662 0.426360 0.426360 Ni\n0.455909 0.926548 0.926548 Ni\n0.073452 0.544091 0.073452 Ni\n0.573640 0.044338 0.573640 Ni\n0.073452 0.073452 0.544091 Ni\n0.573640 0.573640 0.044338 Ni\n0.308685 0.308685 0.308685 Ni\n0.808952 0.808952 0.808952 Ni\n0.544091 0.073452 0.073452 Ni\n0.044338 0.573640 0.573640 Ni\n0.000000 0.000000 0.000000 Ni\n0.363001 0.910883 0.363001 B\n0.863321 0.409602 0.863321 B\n0.590398 0.136679 0.136679 B\n0.089117 0.636999 0.636999 B\n0.136679 0.136679 0.590398 B\n0.636999 0.636999 0.089117 B\n0.136679 0.590398 0.136679 B\n0.636999 0.089117 0.636999 B\n0.363001 0.363001 0.910883 B\n0.863321 0.863321 0.409602 B\n0.910883 0.363001 0.363001 B\n0.409602 0.863321 0.863321 B\n",
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{
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"structure_string": "Lu5 Co19 P12\n1.0\n5.966115 -10.333614 0.000000\n5.966115 10.333614 0.000000\n0.000000 0.000000 3.640454\nLu Co P\n5 19 12\ndirect\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.186051 0.000000 0.000000 Lu\n0.000000 0.186051 0.000000 Lu\n0.813949 0.813949 0.000000 Lu\n0.198556 0.376982 0.500000 Co\n0.623018 0.821574 0.500000 Co\n0.178426 0.801444 0.500000 Co\n0.821574 0.623018 0.500000 Co\n0.801444 0.178426 0.500000 Co\n0.376982 0.198556 0.500000 Co\n0.551829 0.000000 0.500000 Co\n0.000000 0.551829 0.500000 Co\n0.448171 0.448171 0.500000 Co\n0.126222 0.483761 0.000000 Co\n0.516239 0.642461 0.000000 Co\n0.357539 0.873778 0.000000 Co\n0.642461 0.516239 0.000000 Co\n0.873778 0.357539 0.000000 Co\n0.483761 0.126222 0.000000 Co\n0.715294 0.000000 0.000000 Co\n0.000000 0.715294 0.000000 Co\n0.284706 0.284706 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.366113 0.000000 0.500000 P\n0.000000 0.366113 0.500000 P\n0.633887 0.633887 0.500000 P\n0.315295 0.481524 0.000000 P\n0.518476 0.833771 0.000000 P\n0.166229 0.684705 0.000000 P\n0.833771 0.518476 0.000000 P\n0.684705 0.166229 0.000000 P\n0.481524 0.315295 0.000000 P\n0.820926 0.000000 0.500000 P\n0.000000 0.820926 0.500000 P\n0.179074 0.179074 0.500000 P\n",
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"volume": 448.8791142731374,
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"energy": -255.17614062,
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{
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"structure_string": "Ba8 Ge2 N8\n1.0\n7.343036 0.512762 -0.372847\n3.232660 6.243613 -0.332510\n1.684374 2.457506 8.722661\nBa Ge N\n8 2 8\ndirect\n0.767484 0.657643 0.129396 Ba\n0.232516 0.342357 0.870604 Ba\n0.726793 0.247673 0.943934 Ba\n0.273207 0.752327 0.056066 Ba\n0.707198 0.560376 0.544102 Ba\n0.292802 0.439624 0.455898 Ba\n0.172164 0.939720 0.633517 Ba\n0.827836 0.060280 0.366483 Ba\n0.765343 0.871151 0.753855 Ge\n0.234657 0.128849 0.246145 Ge\n0.969540 0.688098 0.617330 N\n0.030460 0.311902 0.382670 N\n0.962358 0.808832 0.908976 N\n0.037642 0.191168 0.091024 N\n0.552941 0.787404 0.836954 N\n0.447059 0.212596 0.163046 N\n0.341059 0.810124 0.348471 N\n0.658941 0.189876 0.651529 N\n",
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{
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"structure_string": "Cu2 Ag2 F6\n1.0\n4.847852 -2.844256 0.000000\n4.847852 2.844256 0.000000\n3.179114 0.000000 4.635159\nCu Ag F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.819385 0.250000 0.680615 F\n0.680615 0.819385 0.250000 F\n0.250000 0.680615 0.819385 F\n0.319385 0.180615 0.750000 F\n0.180615 0.750000 0.319385 F\n0.750000 0.319385 0.180615 F\n",
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{
"id": "mp-1232092",
"created_at": "2022-09-04T14:43:14.335100Z",
"structure_string": "Sm4 Mg2 S8\n1.0\n-4.138112 4.138112 4.346874\n4.138112 -4.138112 4.346874\n4.138112 4.138112 -4.346874\nSm Mg S\n4 2 8\ndirect\n0.875000 0.757199 0.382199 Sm\n0.507199 0.125000 0.882199 Sm\n0.375000 0.492801 0.617801 Sm\n0.242801 0.625000 0.117801 Sm\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506476 0.377255 0.265618 S\n0.759142 0.493524 0.870779 S\n0.111637 0.240858 0.734382 S\n0.622745 0.888363 0.129221 S\n0.243524 0.009142 0.370779 S\n0.990858 0.361637 0.234382 S\n0.638363 0.872745 0.629221 S\n0.127255 0.756476 0.765618 S\n",
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{
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{
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