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{
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{
"id": "mp-1228331",
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"structure_string": "Ba2 Tl3 Au1\n1.0\n-5.255130 0.000000 0.000000\n-2.627565 -4.276899 4.693227\n2.627565 4.058059 4.484452\nBa Tl Au\n2 3 1\ndirect\n0.749091 0.292078 0.790260 Ba\n0.254027 0.704169 0.212224 Ba\n0.955199 0.697841 0.608239 Tl\n0.561137 0.117597 0.239870 Tl\n0.441973 0.894803 0.778749 Tl\n0.038573 0.293512 0.370658 Au\n",
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{
"id": "mp-1244931",
"created_at": "2022-09-04T14:41:50.559788Z",
"structure_string": "Cr24 Fe8 O48\n1.0\n10.150021 0.057918 0.390264\n0.050418 10.455797 0.721182\n0.368578 0.709317 9.542876\nCr Fe O\n24 8 48\ndirect\n0.310419 0.855718 0.416273 Cr\n0.070354 0.874331 0.299492 Cr\n0.984388 0.649580 0.150132 Cr\n0.618477 0.125590 0.798569 Cr\n0.502703 0.330124 0.979513 Cr\n0.195053 0.228706 0.966967 Cr\n0.156374 0.300456 0.619445 Cr\n0.673414 0.857596 0.988702 Cr\n0.918379 0.325519 0.208272 Cr\n0.859410 0.128545 0.481833 Cr\n0.902960 0.287550 0.933045 Cr\n0.955925 0.051736 0.748928 Cr\n0.511181 0.671939 0.916777 Cr\n0.416619 0.274306 0.645152 Cr\n0.942778 0.444947 0.448076 Cr\n0.882956 0.595550 0.880290 Cr\n0.205893 0.413785 0.134349 Cr\n0.818649 0.685813 0.470174 Cr\n0.072182 0.814295 0.643367 Cr\n0.661318 0.873896 0.343259 Cr\n0.832366 0.052945 0.202783 Cr\n0.158843 0.745328 0.927802 Cr\n0.319482 0.596830 0.648170 Cr\n0.141991 0.177519 0.358107 Cr\n0.295075 0.018978 0.729405 Fe\n0.674650 0.586447 0.159390 Fe\n0.513876 0.081383 0.182433 Fe\n0.357579 0.673860 0.174012 Fe\n0.421814 0.346379 0.334783 Fe\n0.766254 0.839166 0.714012 Fe\n0.489678 0.806311 0.630464 Fe\n0.688964 0.354744 0.582867 Fe\n0.259157 0.196400 0.776374 O\n0.707793 0.693549 0.313062 O\n0.044885 0.336348 0.032215 O\n0.561727 0.314117 0.761591 O\n0.770274 0.182807 0.656140 O\n0.040532 0.164176 0.567156 O\n0.552861 0.509532 0.005176 O\n0.125433 0.798738 0.150040 O\n0.910820 0.952463 0.599646 O\n0.844518 0.422384 0.832075 O\n0.907565 0.705813 0.678227 O\n0.725287 0.698796 0.893381 O\n0.126473 0.770846 0.455032 O\n0.475895 0.925422 0.325557 O\n0.534456 0.355410 0.483196 O\n0.311815 0.889409 0.605423 O\n0.822604 0.319621 0.403740 O\n0.108527 0.924832 0.793322 O\n0.721052 0.059899 0.370664 O\n0.965122 0.733360 0.958428 O\n0.140299 0.582368 0.062038 O\n0.287573 0.246856 0.472212 O\n0.785079 0.508999 0.551190 O\n0.069883 0.371803 0.310240 O\n0.232308 0.221369 0.172699 O\n0.482493 0.097388 0.676929 O\n0.345169 0.734140 0.962814 O\n0.383249 0.686229 0.478464 O\n0.295806 0.429610 0.641889 O\n0.515284 0.139354 0.975434 O\n0.961094 0.606406 0.356708 O\n0.035938 0.430041 0.593935 O\n0.508445 0.274784 0.186784 O\n0.546296 0.731785 0.100768 O\n0.891726 0.879099 0.312114 O\n0.967286 0.143105 0.290421 O\n0.316593 0.373821 0.963426 O\n0.801805 0.229830 0.094965 O\n0.331052 0.490077 0.246723 O\n0.679400 0.801590 0.547700 O\n0.175161 0.672938 0.745276 O\n0.691315 0.954715 0.140997 O\n0.187463 0.995003 0.339663 O\n0.466024 0.622564 0.738098 O\n0.859548 0.513611 0.111403 O\n0.780779 0.978785 0.849193 O\n0.012894 0.160705 0.884277 O\n0.569265 0.852146 0.817585 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.0646825815101275,
"density_atomic": 0.07951828773842573,
"volume": 1006.0578802093785,
"volume_molar": 7.57327770916012,
"formula_full": "Cr24 Fe8 O48",
"formula_reduced": "Cr3FeO6",
"formula_anonymous": "AB3C6",
"energy": -684.46325587,
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"spacegroup": 1
},
{
"id": "mp-22541",
"created_at": "2022-09-04T14:41:50.585488Z",
"structure_string": "Mn1 Ni1 Sb1\n1.0\n0.000000 2.961481 2.961481\n2.961481 0.000000 2.961481\n2.961481 2.961481 0.000000\nMn Ni Sb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Mn-Ni-Sb",
"density": 7.524591448764478,
"density_atomic": 0.0577516513587972,
"volume": 51.9465665381881,
"volume_molar": 10.42765118972249,
"formula_full": "Mn1 Ni1 Sb1",
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"spacegroup": 216
},
{
"id": "mp-1215943",
"created_at": "2022-09-04T14:41:50.587765Z",
"structure_string": "Y2 Mn2 Fe2\n1.0\n-2.548022 2.605513 3.641378\n2.548022 -2.605513 3.641378\n2.548022 2.605513 -3.641378\nY Mn Fe\n2 2 2\ndirect\n0.372727 0.122727 0.250000 Y\n0.627273 0.877273 0.750000 Y\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Fe-Mn-Y",
"density": 6.858210861348661,
"density_atomic": 0.06204818427645954,
"volume": 96.69904236466658,
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"formula_full": "Y2 Mn2 Fe2",
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"energy": -47.89449879,
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"spacegroup": 74
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{
"id": "mp-961688",
"created_at": "2022-09-04T14:41:50.588997Z",
"structure_string": "V1 Ga1 Pt1\n1.0\n0.000000 2.945272 2.945272\n2.945272 0.000000 2.945272\n2.945272 2.945272 0.000000\nV Ga Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.750000 0.750000 0.750000 Ga\n0.250000 0.250000 0.250000 Pt\n",
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],
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"formula_full": "V1 Ga1 Pt1",
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},
{
"id": "mp-997011",
"created_at": "2022-09-04T14:41:55.191956Z",
"structure_string": "Cu2 Br2 O4\n1.0\n3.570210 -5.575909 0.000000\n3.570210 5.575909 0.000000\n0.000000 0.000000 3.856820\nCu Br O\n2 2 4\ndirect\n0.264867 0.264867 0.000000 Cu\n0.735133 0.735133 0.500000 Cu\n0.632771 0.367229 0.250000 Br\n0.367229 0.632771 0.750000 Br\n0.003489 0.177283 0.716873 O\n0.822717 0.996511 0.783127 O\n0.177283 0.003489 0.283127 O\n0.996511 0.822717 0.216873 O\n",
"nsites": 8,
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],
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"formula_full": "Cu2 Br2 O4",
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{
"id": "mp-1204414",
"created_at": "2022-09-04T14:41:55.091854Z",
"structure_string": "Tm6 B24 Rh24\n1.0\n-7.522020 0.000000 0.000000\n0.000000 0.000000 -7.520817\n3.761010 -11.176781 0.000000\nTm B Rh\n6 24 24\ndirect\n0.916192 0.250000 0.832383 Tm\n0.416192 0.750000 0.832383 Tm\n0.083808 0.750000 0.167617 Tm\n0.583808 0.250000 0.167617 Tm\n0.250000 0.250000 0.500000 Tm\n0.750000 0.750000 0.500000 Tm\n0.225516 0.075728 0.721128 B\n0.995612 0.575728 0.721128 B\n0.504388 0.575728 0.278872 B\n0.274484 0.075728 0.278872 B\n0.774484 0.924272 0.278872 B\n0.004388 0.424272 0.278872 B\n0.495612 0.424272 0.721128 B\n0.725516 0.924272 0.721128 B\n0.300745 0.388677 0.942595 B\n0.141850 0.888677 0.942595 B\n0.358150 0.888677 0.057405 B\n0.199255 0.388677 0.057405 B\n0.699255 0.611323 0.057405 B\n0.858150 0.111323 0.057405 B\n0.641850 0.111323 0.942595 B\n0.800745 0.611323 0.942595 B\n0.839005 0.086637 0.391614 B\n0.052608 0.586637 0.391614 B\n0.447392 0.586637 0.608386 B\n0.660995 0.086637 0.608386 B\n0.160995 0.913363 0.608386 B\n0.947392 0.413363 0.608386 B\n0.552608 0.413363 0.391614 B\n0.339005 0.913363 0.391614 B\n0.343288 0.095210 0.917898 Rh\n0.074610 0.595210 0.917898 Rh\n0.425390 0.595210 0.082102 Rh\n0.156712 0.095210 0.082102 Rh\n0.656712 0.904790 0.082102 Rh\n0.925390 0.404790 0.082102 Rh\n0.574610 0.404790 0.917898 Rh\n0.843288 0.904790 0.917898 Rh\n0.220939 0.362786 0.749713 Rh\n0.028774 0.862786 0.749713 Rh\n0.471226 0.862786 0.250287 Rh\n0.279061 0.362786 0.250287 Rh\n0.779061 0.637214 0.250287 Rh\n0.971226 0.137214 0.250287 Rh\n0.528774 0.137214 0.749713 Rh\n0.720939 0.637214 0.749713 Rh\n0.943492 0.123923 0.584420 Rh\n0.140927 0.623923 0.584420 Rh\n0.359073 0.623923 0.415580 Rh\n0.556508 0.123923 0.415580 Rh\n0.056508 0.876077 0.415580 Rh\n0.859073 0.376077 0.415580 Rh\n0.640927 0.376077 0.584420 Rh\n0.443492 0.876077 0.584420 Rh\n",
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],
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"formula_full": "Tm6 B24 Rh24",
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"energy": -395.32179726,
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{
"id": "mp-542666",
"created_at": "2022-09-04T14:41:55.138109Z",
"structure_string": "K8 Cr8 O28\n1.0\n7.590425 0.000000 0.000000\n-0.123997 7.645208 0.000000\n-1.783137 -1.271575 13.487778\nK Cr O\n8 8 28\ndirect\n0.105673 0.664534 0.638746 K\n0.894327 0.335466 0.361254 K\n0.254446 0.758602 0.348942 K\n0.745554 0.241398 0.651058 K\n0.660887 0.914303 0.159459 K\n0.339113 0.085697 0.840541 K\n0.689280 0.652133 0.863566 K\n0.310720 0.347867 0.136434 K\n0.594554 0.772049 0.607142 Cr\n0.405446 0.227951 0.392858 Cr\n0.793600 0.809677 0.413452 Cr\n0.206400 0.190323 0.586548 Cr\n0.817365 0.421679 0.113307 Cr\n0.182635 0.578321 0.886693 Cr\n0.811832 0.153178 0.916916 Cr\n0.188168 0.846822 0.083084 Cr\n0.717685 0.614217 0.649679 O\n0.282315 0.385783 0.350321 O\n0.560891 0.912549 0.699945 O\n0.439109 0.087451 0.300055 O\n0.406042 0.692715 0.547725 O\n0.593958 0.307285 0.452275 O\n0.710195 0.890102 0.525685 O\n0.289805 0.109898 0.474315 O\n0.958485 0.678451 0.441082 O\n0.041515 0.321549 0.558918 O\n0.865827 0.974812 0.360439 O\n0.134173 0.025188 0.639561 O\n0.637395 0.701426 0.337951 O\n0.362605 0.298574 0.662049 O\n0.686550 0.295710 0.165525 O\n0.313450 0.704290 0.834475 O\n0.977851 0.504665 0.196949 O\n0.022149 0.495335 0.803051 O\n0.702960 0.576551 0.062524 O\n0.297040 0.423449 0.937476 O\n0.919434 0.291265 0.022176 O\n0.080566 0.708735 0.977824 O\n0.692796 0.997620 0.954387 O\n0.307204 0.002380 0.045613 O\n0.961897 0.068434 0.853712 O\n0.038103 0.931566 0.146288 O\n0.678607 0.273782 0.848267 O\n0.321393 0.726218 0.151733 O\n",
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"formula_full": "K8 Cr8 O28",
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{
"id": "mp-1227135",
"created_at": "2022-09-04T14:41:55.125825Z",
"structure_string": "Ca4 Nb6 O21\n1.0\n3.901436 -3.903351 0.000000\n3.901436 3.903351 0.000000\n0.000000 0.000000 14.688589\nCa Nb O\n4 6 21\ndirect\n0.500000 0.500000 0.156263 Ca\n0.000000 0.000000 0.156300 Ca\n0.500000 0.500000 0.845336 Ca\n0.000000 0.000000 0.845280 Ca\n0.500000 0.000000 0.297643 Nb\n0.000000 0.500000 0.297643 Nb\n0.500000 0.000000 0.703374 Nb\n0.000000 0.500000 0.703374 Nb\n0.500000 0.000000 0.000072 Nb\n0.000000 0.500000 0.000072 Nb\n0.500000 0.000000 0.417678 O\n0.000000 0.500000 0.417678 O\n0.500000 0.000000 0.582008 O\n0.000000 0.500000 0.582008 O\n0.500000 0.000000 0.132326 O\n0.000000 0.500000 0.132326 O\n0.500000 0.000000 0.866834 O\n0.000000 0.500000 0.866834 O\n0.824332 0.824332 0.999574 O\n0.175668 0.175668 0.999574 O\n0.324396 0.675604 0.999607 O\n0.675604 0.324396 0.999607 O\n0.766644 0.766644 0.261300 O\n0.233356 0.233356 0.261300 O\n0.266945 0.733055 0.261349 O\n0.733055 0.266945 0.261349 O\n0.232928 0.232928 0.738022 O\n0.767072 0.767072 0.738022 O\n0.732312 0.267688 0.738030 O\n0.267688 0.732312 0.738030 O\n0.500000 0.500000 0.528185 O\n",
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