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{
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{
"id": "mp-560613",
"created_at": "2022-09-04T14:42:11.126801Z",
"structure_string": "Na16 Te8 O32\n1.0\n5.250669 0.000000 0.000000\n0.000000 10.794765 0.000000\n0.000000 3.282872 13.683900\nNa Te O\n16 8 32\ndirect\n0.109797 0.955971 0.684732 Na\n0.748054 0.567018 0.599301 Na\n0.262933 0.643989 0.196725 Na\n0.737067 0.356011 0.803275 Na\n0.248054 0.432982 0.900699 Na\n0.237067 0.643989 0.696725 Na\n0.762933 0.356011 0.303275 Na\n0.390203 0.955971 0.184732 Na\n0.754126 0.870529 0.534523 Na\n0.890203 0.044029 0.315268 Na\n0.751946 0.567018 0.099301 Na\n0.609797 0.044029 0.815268 Na\n0.251946 0.432982 0.400699 Na\n0.745874 0.870529 0.034523 Na\n0.254126 0.129471 0.965477 Na\n0.245874 0.129471 0.465477 Na\n0.724223 0.709334 0.816764 Te\n0.275777 0.290666 0.183236 Te\n0.224223 0.290666 0.683236 Te\n0.276017 0.777223 0.422735 Te\n0.723983 0.222777 0.577265 Te\n0.776017 0.222777 0.077265 Te\n0.223983 0.777223 0.922735 Te\n0.775777 0.709334 0.316764 Te\n0.094520 0.815761 0.287025 O\n0.637044 0.764674 0.190937 O\n0.596693 0.861516 0.356139 O\n0.452255 0.322319 0.048360 O\n0.350983 0.931181 0.941998 O\n0.952255 0.677681 0.451640 O\n0.583895 0.558540 0.796187 O\n0.916374 0.279671 0.953146 O\n0.903307 0.861516 0.856139 O\n0.137044 0.235326 0.309063 O\n0.083626 0.720329 0.046854 O\n0.547745 0.677681 0.951640 O\n0.405480 0.815761 0.787025 O\n0.362956 0.235326 0.809063 O\n0.547474 0.369459 0.621983 O\n0.583626 0.279671 0.453146 O\n0.594520 0.184239 0.212975 O\n0.047745 0.322319 0.548360 O\n0.850983 0.068819 0.558002 O\n0.047474 0.630541 0.878017 O\n0.416105 0.441460 0.203813 O\n0.905480 0.184239 0.712975 O\n0.416374 0.720329 0.546854 O\n0.096693 0.138484 0.143861 O\n0.083895 0.441460 0.703813 O\n0.149017 0.931181 0.441998 O\n0.403307 0.138484 0.643861 O\n0.649017 0.068819 0.058002 O\n0.452526 0.630541 0.378017 O\n0.952526 0.369459 0.121983 O\n0.916105 0.558540 0.296187 O\n0.862956 0.764674 0.690937 O\n",
"nsites": 56,
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"elements": [
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],
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"volume": 775.5998661036951,
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"formula_full": "Na16 Te8 O32",
"formula_reduced": "Na2TeO4",
"formula_anonymous": "AB2C4",
"energy": -306.30080542,
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"spacegroup": 14
},
{
"id": "mp-1233600",
"created_at": "2022-09-04T14:43:13.487146Z",
"structure_string": "Sr4 Ca1 Sm2 Ta2 O12\n1.0\n5.182630 -0.165667 -3.023749\n-0.480134 6.030920 -0.378821\n6.109991 -0.762228 7.493339\nSr Ca Sm Ta O\n4 1 2 2 12\ndirect\n0.035311 0.347032 0.329808 Sr\n0.978298 0.486953 0.736252 Sr\n0.500077 0.128629 0.181514 Sr\n0.497068 0.993833 0.736775 Sr\n0.855078 0.666992 0.139377 Ca\n0.050969 0.930144 0.520278 Sm\n0.421492 0.555560 0.956292 Sm\n0.970411 0.061257 0.960664 Ta\n0.537242 0.448360 0.524314 Ta\n0.882587 0.043030 0.167378 O\n0.050130 0.071292 0.754584 O\n0.663403 0.473830 0.327364 O\n0.442825 0.401825 0.731046 O\n0.136039 0.767912 0.931605 O\n0.769820 0.331056 0.978775 O\n0.320994 0.201120 0.450682 O\n0.759316 0.693637 0.591378 O\n0.240340 0.234220 0.016264 O\n0.685285 0.846913 0.942085 O\n0.291853 0.668151 0.561098 O\n0.786464 0.221170 0.532780 O\n",
"nsites": 21,
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"elements": [
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"density_atomic": 0.06125698212392201,
"volume": 342.8180637028004,
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"formula_full": "Sr4 Ca1 Sm2 Ta2 O12",
"formula_reduced": "Sr4CaSm2Ta2O12",
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"updated_at": "2021-11-28T01:36:06.846000Z",
"spacegroup": 1
},
{
"id": "mp-1218145",
"created_at": "2022-09-04T14:41:06.493685Z",
"structure_string": "Sr2 La2 Ta2 Ni2 O12\n1.0\n-4.003461 0.000001 -4.003464\n-0.000005 -4.003471 -4.003458\n-4.003463 -8.006958 4.003467\nSr La Ta Ni O\n2 2 2 2 12\ndirect\n0.375001 0.249997 0.125003 Sr\n0.874999 0.250002 0.624997 Sr\n0.124999 0.750002 0.374997 La\n0.625001 0.749999 0.875002 La\n0.750000 0.499999 0.250001 Ta\n0.250000 0.500001 0.749999 Ta\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.120515 0.252990 0.373505 O\n0.620515 0.252988 0.873507 O\n0.626495 0.252990 0.373504 O\n0.126497 0.252988 0.873507 O\n0.626495 0.747010 0.373505 O\n0.126496 0.747008 0.873508 O\n0.873504 0.747011 0.126494 O\n0.373505 0.747011 0.626495 O\n0.873504 0.252991 0.126494 O\n0.373505 0.252990 0.626494 O\n0.379485 0.747011 0.126494 O\n0.879484 0.747011 0.626494 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sr2 La2 Ta2 Ni2 O12",
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"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:35:15.862000Z",
"spacegroup": 216
},
{
"id": "mp-1234210",
"created_at": "2022-09-04T14:41:52.320744Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n6.347372 -0.490248 -0.011412\n-0.801190 10.996882 0.042942\n-0.020679 0.046649 11.386784\nMg P Br O\n1 4 12 4\ndirect\n0.618795 0.814043 0.245537 Mg\n0.365933 0.310009 0.244350 P\n0.638705 0.676059 0.745417 P\n0.907300 0.181977 0.745006 P\n0.094082 0.850705 0.243830 P\n0.842094 0.648570 0.593775 Br\n0.828938 0.024457 0.252316 Br\n0.336492 0.772721 0.405828 Br\n0.699870 0.143605 0.898832 Br\n0.184216 0.350339 0.399349 Br\n0.842891 0.649744 0.898213 Br\n0.391317 0.514868 0.746497 Br\n0.698791 0.143042 0.591457 Br\n0.106668 0.035529 0.746443 Br\n0.181567 0.356128 0.090995 Br\n0.342857 0.774007 0.083093 Br\n0.647113 0.454610 0.245409 Br\n0.559869 0.795076 0.744011 O\n0.028995 0.306945 0.743988 O\n0.418420 0.184408 0.242800 O\n0.900504 0.750657 0.242999 O\n",
"nsites": 21,
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"elements": [
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],
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"volume": 790.3253663946534,
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"formula_full": "Mg1 P4 Br12 O4",
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"energy": -90.34472196000002,
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},
{
"id": "mp-1245112",
"created_at": "2022-09-04T14:42:53.473333Z",
"structure_string": "Hf34 O68\n1.0\n10.581560 0.289806 -0.509658\n0.288119 11.800119 -0.016945\n-0.511053 0.001966 10.683887\nHf O\n34 68\ndirect\n0.848218 0.621156 0.716702 Hf\n0.332067 0.579782 0.330769 Hf\n0.645420 0.550669 0.470161 Hf\n0.760865 0.574652 0.195671 Hf\n0.509221 0.996126 0.924001 Hf\n0.385072 0.747575 0.591652 Hf\n0.420316 0.148703 0.671714 Hf\n0.433565 0.322077 0.887347 Hf\n0.238082 0.363921 0.113640 Hf\n0.162415 0.079854 0.505744 Hf\n0.802513 0.056572 0.039563 Hf\n0.039199 0.652518 0.419408 Hf\n0.726410 0.786518 0.013909 Hf\n0.686731 0.400523 0.716374 Hf\n0.950167 0.350570 0.521389 Hf\n0.460715 0.288726 0.446574 Hf\n0.335980 0.899511 0.306048 Hf\n0.046124 0.443855 0.872662 Hf\n0.060214 0.659816 0.109475 Hf\n0.262245 0.476057 0.608148 Hf\n0.355659 0.788050 0.043814 Hf\n0.653083 0.332273 0.189780 Hf\n0.572553 0.057082 0.263424 Hf\n0.153244 0.690887 0.802999 Hf\n0.942353 0.870198 0.608526 Hf\n0.657479 0.858316 0.713103 Hf\n0.688924 0.834136 0.415455 Hf\n0.525342 0.617825 0.844671 Hf\n0.969879 0.930796 0.294432 Hf\n0.718217 0.134754 0.688696 Hf\n0.939596 0.282068 0.173265 Hf\n0.196065 0.095965 0.141374 Hf\n0.182232 0.961728 0.797385 Hf\n0.008444 0.182561 0.833116 Hf\n0.008833 0.691872 0.620005 O\n0.822661 0.500935 0.561266 O\n0.261211 0.380502 0.928378 O\n0.531413 0.892421 0.301090 O\n0.556847 0.018458 0.738690 O\n0.649991 0.578808 0.682426 O\n0.552379 0.448602 0.839438 O\n0.777813 0.764806 0.601517 O\n0.311047 0.207450 0.090093 O\n0.870790 0.680442 0.096411 O\n0.133738 0.076577 0.940094 O\n0.685896 0.681164 0.338921 O\n0.602907 0.061436 0.082076 O\n0.539825 0.842067 0.035799 O\n0.382800 0.063920 0.274058 O\n0.292738 0.861526 0.472427 O\n0.364461 0.657280 0.923486 O\n0.838074 0.120295 0.866537 O\n0.284346 0.035985 0.666588 O\n0.325529 0.181355 0.493617 O\n0.385657 0.590332 0.690900 O\n0.360802 0.457605 0.207251 O\n0.610137 0.248824 0.778424 O\n0.058194 0.214764 0.498047 O\n0.751592 0.733242 0.836408 O\n0.081665 0.467325 0.513067 O\n0.092852 0.493675 0.059333 O\n0.638100 0.633466 0.030285 O\n0.257598 0.925570 0.125411 O\n0.988743 0.623295 0.864527 O\n0.343379 0.923891 0.911303 O\n0.741732 0.989903 0.348711 O\n0.343348 0.428542 0.445715 O\n0.834020 0.904453 0.129436 O\n0.813019 0.265217 0.640417 O\n0.563680 0.230856 0.306837 O\n0.033347 0.854942 0.784845 O\n0.565676 0.162285 0.553712 O\n0.639221 0.474552 0.296680 O\n0.245339 0.804680 0.709190 O\n0.153531 0.017896 0.318065 O\n0.897178 0.805245 0.414158 O\n0.554583 0.844285 0.543847 O\n0.235263 0.635219 0.495918 O\n0.769607 0.202466 0.133153 O\n0.364054 0.324596 0.687187 O\n0.051004 0.068043 0.697022 O\n0.878446 0.317732 0.343355 O\n0.355836 0.730140 0.224783 O\n0.161977 0.742909 0.993286 O\n0.127229 0.265074 0.217775 O\n0.504842 0.777553 0.759983 O\n0.046904 0.319580 0.736088 O\n0.004837 0.296767 0.981930 O\n0.590653 0.395845 0.535353 O\n0.849165 0.460682 0.806510 O\n0.911361 0.571799 0.319700 O\n0.704414 0.937697 0.908442 O\n0.786503 0.973346 0.642507 O\n0.163746 0.524436 0.758935 O\n0.020206 0.965167 0.484076 O\n0.803868 0.419775 0.125532 O\n0.417924 0.150703 0.868631 O\n0.527337 0.338442 0.053075 O\n0.975539 0.086741 0.146019 O\n0.475685 0.635463 0.460795 O\n0.147304 0.591218 0.272540 O\n0.061072 0.788373 0.256344 O\n",
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"formula_full": "Hf34 O68",
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{
"id": "mp-1522614",
"created_at": "2022-09-04T14:40:59.060807Z",
"structure_string": "Ba1 Ca1 Sm1 Nb1 O6\n1.0\n0.000000 -4.288142 -4.288142\n4.288142 0.000000 -4.288142\n4.288142 -4.288142 0.000000\nBa Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Nb\n0.765539 0.234461 0.234461 O\n0.234461 0.765539 0.765539 O\n0.765539 0.234461 0.765539 O\n0.234461 0.765539 0.234461 O\n0.765539 0.765539 0.234461 O\n0.234461 0.234461 0.765539 O\n",
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"formula_full": "Ba1 Ca1 Sm1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:41:03.304613Z",
"structure_string": "Cs4 Pt2 Cl8\n1.0\n5.319400 -5.325265 0.000000\n5.319400 5.325265 0.000000\n0.000000 0.000000 9.644871\nCs Pt Cl\n4 2 8\ndirect\n0.005689 0.505204 0.750000 Cs\n0.505204 0.005689 0.250000 Cs\n0.994311 0.494796 0.250000 Cs\n0.494796 0.994311 0.750000 Cs\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.218753 0.781247 0.492425 Cl\n0.218753 0.781247 0.007575 Cl\n0.219148 0.219148 0.000000 Cl\n0.780852 0.780852 0.500000 Cl\n0.780852 0.780852 0.000000 Cl\n0.781247 0.218753 0.507575 Cl\n0.781247 0.218753 0.992425 Cl\n0.219148 0.219148 0.500000 Cl\n",
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{
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