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{
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{
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"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
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"formula_full": "Ba4 Cu4 As8 O28",
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{
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"created_at": "2022-09-04T14:46:56.933509Z",
"structure_string": "Dy2 O2 F2\n1.0\n6.465904 -1.910681 0.000000\n6.465904 1.910681 0.000000\n5.901296 0.000000 3.260877\nDy O F\n2 2 2\ndirect\n0.259143 0.259143 0.259143 Dy\n0.740857 0.740857 0.740857 Dy\n0.378096 0.378096 0.378096 O\n0.621904 0.621904 0.621904 O\n0.129968 0.129968 0.129968 F\n0.870032 0.870032 0.870032 F\n",
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{
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"formula_full": "K2 P30",
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{
"id": "mp-774247",
"created_at": "2022-09-04T14:46:42.598566Z",
"structure_string": "Na12 Fe4 B4 S4 O28\n1.0\n0.042827 6.921075 5.292699\n0.044745 -6.921204 5.293560\n9.009162 -0.000888 -5.194572\nNa Fe B S O\n12 4 4 4 28\ndirect\n0.531662 0.280169 0.064354 Na\n0.029249 0.780193 0.064688 Na\n0.968242 0.219336 0.935639 Na\n0.471281 0.720640 0.936279 Na\n0.732221 0.741377 0.235445 Na\n0.234645 0.243237 0.234685 Na\n0.491908 0.981382 0.234981 Na\n0.992491 0.484671 0.235089 Na\n0.008085 0.517834 0.764613 Na\n0.508233 0.017082 0.764480 Na\n0.768729 0.759638 0.765752 Na\n0.267821 0.258095 0.764045 Na\n0.423356 0.673663 0.336208 Fe\n0.076204 0.826488 0.663827 Fe\n0.929160 0.178539 0.338772 Fe\n0.576000 0.325886 0.662723 Fe\n0.774463 0.024632 0.066131 B\n0.273072 0.522813 0.061773 B\n0.726076 0.476242 0.936776 B\n0.227229 0.976879 0.937828 B\n0.692849 0.442767 0.419810 S\n0.191806 0.942128 0.419139 S\n0.805678 0.054978 0.579809 S\n0.307533 0.558420 0.579764 S\n0.314917 0.064438 0.087203 O\n0.812346 0.562493 0.086351 O\n0.185717 0.435373 0.912416 O\n0.688813 0.939241 0.915963 O\n0.927125 0.177749 0.137756 O\n0.425447 0.674438 0.133104 O\n0.574237 0.323790 0.864737 O\n0.075384 0.824713 0.867003 O\n0.717473 0.966874 0.162754 O\n0.216592 0.467285 0.160335 O\n0.782762 0.533452 0.839217 O\n0.282742 0.032872 0.839077 O\n0.568102 0.319276 0.451816 O\n0.067603 0.818076 0.451087 O\n0.929738 0.176820 0.546377 O\n0.432027 0.684015 0.549421 O\n0.665645 0.915335 0.437378 O\n0.169064 0.419961 0.435562 O\n0.833114 0.581460 0.562655 O\n0.330842 0.082051 0.561918 O\n0.596577 0.520243 0.330866 O\n0.093966 0.016944 0.328230 O\n0.767210 0.344120 0.329181 O\n0.268635 0.845115 0.329996 O\n0.730339 0.153639 0.669328 O\n0.229830 0.653567 0.669033 O\n0.902067 0.978760 0.670166 O\n0.403694 0.480811 0.668461 O\n",
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{
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"structure_string": "Li12 I6 O36\n1.0\n2.746301 -4.756734 0.000000\n2.746301 4.756734 0.000000\n0.000000 0.000000 28.780439\nLi I O\n12 6 36\ndirect\n0.319437 0.600225 0.998600 Li\n0.280788 0.680563 0.665267 Li\n0.680563 0.399775 0.498600 Li\n0.399775 0.719212 0.331934 Li\n0.719212 0.319437 0.165267 Li\n0.600225 0.280788 0.831934 Li\n0.653097 0.268094 0.996166 Li\n0.614997 0.346903 0.662832 Li\n0.346903 0.731906 0.496166 Li\n0.731906 0.385003 0.329499 Li\n0.385003 0.653097 0.162832 Li\n0.268094 0.614997 0.829499 Li\n0.935134 0.948835 0.828679 I\n0.013701 0.064866 0.495345 I\n0.064866 0.051165 0.328679 I\n0.051165 0.986299 0.162012 I\n0.986299 0.935134 0.995345 I\n0.948835 0.013701 0.662012 I\n0.912293 0.228866 0.863019 O\n0.316573 0.087707 0.529685 O\n0.087707 0.771134 0.363019 O\n0.771134 0.683427 0.196352 O\n0.683427 0.912293 0.029685 O\n0.228866 0.316573 0.696352 O\n0.652396 0.646905 0.863031 O\n0.994509 0.347604 0.529698 O\n0.347604 0.353095 0.363031 O\n0.353095 0.005491 0.196365 O\n0.005491 0.652396 0.029698 O\n0.646905 0.994509 0.696365 O\n0.732056 0.764620 0.529975 O\n0.032564 0.267944 0.196642 O\n0.267944 0.235380 0.029975 O\n0.235380 0.967436 0.863309 O\n0.967436 0.732056 0.696642 O\n0.764620 0.032564 0.363309 O\n0.645613 0.733279 0.627814 O\n0.087667 0.354387 0.294481 O\n0.354387 0.266721 0.127814 O\n0.266721 0.912333 0.961147 O\n0.912333 0.645613 0.794481 O\n0.733279 0.087667 0.461147 O\n0.654677 0.970213 0.794281 O\n0.315537 0.345323 0.460948 O\n0.345323 0.029787 0.294281 O\n0.029787 0.684463 0.127615 O\n0.684463 0.654677 0.960948 O\n0.970213 0.315537 0.627615 O\n0.009570 0.238746 0.961434 O\n0.229177 0.990430 0.628101 O\n0.990430 0.761254 0.461434 O\n0.761254 0.770823 0.294768 O\n0.770823 0.009570 0.128101 O\n0.238746 0.229177 0.794768 O\n",
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{
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"structure_string": "Sr1 Sm1 Co1 O4\n1.0\n-1.903602 1.903602 6.227006\n1.903602 -1.903602 6.227006\n1.903602 1.903602 -6.227006\nSr Sm Co O\n1 1 1 4\ndirect\n0.644040 0.644040 0.000000 Sr\n0.360974 0.360974 0.000000 Sm\n0.001394 0.001394 0.000000 Co\n0.837322 0.837322 0.000000 O\n0.176475 0.176475 0.000000 O\n0.989898 0.489898 0.500000 O\n0.489898 0.989898 0.500000 O\n",
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{
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"structure_string": "Lu3 Th3 Fe18\n1.0\n-2.550969 -4.418408 0.000000\n2.550969 -4.418408 0.000000\n0.000000 2.945606 16.440504\nLu Th Fe\n3 3 18\ndirect\n0.428444 0.428444 0.285333 Lu\n0.929639 0.929639 0.788918 Lu\n0.071469 0.071469 0.214406 Lu\n0.571025 0.571025 0.713074 Th\n0.000197 0.000197 0.000590 Th\n0.498785 0.498785 0.496354 Th\n0.457537 0.958386 0.374309 Fe\n0.958473 0.458913 0.876299 Fe\n0.958386 0.958386 0.374309 Fe\n0.458913 0.458913 0.876299 Fe\n0.958386 0.457537 0.374309 Fe\n0.458913 0.958473 0.876299 Fe\n0.042234 0.541661 0.125556 Fe\n0.542276 0.040794 0.623864 Fe\n0.541661 0.541661 0.125556 Fe\n0.040794 0.040794 0.623864 Fe\n0.541661 0.042234 0.125556 Fe\n0.040794 0.542276 0.623864 Fe\n0.333532 0.333532 0.000597 Fe\n0.833531 0.833531 0.500593 Fe\n0.166314 0.166314 0.498943 Fe\n0.666493 0.666493 0.999478 Fe\n0.750015 0.750015 0.250046 Fe\n0.250529 0.250529 0.751587 Fe\n",
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{
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{
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"structure_string": "Sr6 Te8 O22\n1.0\n7.698023 0.000000 0.000000\n-1.799018 9.283648 0.000000\n-3.336679 -2.101274 8.907143\nSr Te O\n6 8 22\ndirect\n0.293261 0.039529 0.117377 Sr\n0.706739 0.960471 0.882623 Sr\n0.861336 0.078536 0.322606 Sr\n0.138664 0.921464 0.677394 Sr\n0.309940 0.533338 0.619819 Sr\n0.690060 0.466662 0.380181 Sr\n0.072337 0.356448 0.202274 Te\n0.927663 0.643552 0.797726 Te\n0.014834 0.250843 0.773337 Te\n0.985166 0.749157 0.226663 Te\n0.465494 0.699217 0.044613 Te\n0.534506 0.300783 0.955387 Te\n0.498448 0.807603 0.460250 Te\n0.501552 0.192397 0.539750 Te\n0.990227 0.557223 0.639564 O\n0.009773 0.442777 0.360436 O\n0.431908 0.600105 0.394700 O\n0.568092 0.399895 0.605300 O\n0.828404 0.215939 0.097083 O\n0.171596 0.784061 0.902917 O\n0.705288 0.143043 0.692345 O\n0.294712 0.856957 0.307655 O\n0.394691 0.815967 0.610023 O\n0.605309 0.184033 0.389977 O\n0.027146 0.145895 0.599450 O\n0.972854 0.854105 0.400550 O\n0.475350 0.304977 0.126365 O\n0.524650 0.695023 0.873635 O\n0.561369 0.905091 0.127574 O\n0.438631 0.094909 0.872426 O\n0.951921 0.894633 0.113417 O\n0.048079 0.105367 0.886583 O\n0.190176 0.220983 0.299788 O\n0.809824 0.779017 0.700212 O\n0.695069 0.638281 0.164370 O\n0.304931 0.361719 0.835630 O\n",
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"formula_full": "Sr6 Te8 O22",
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},
{
"id": "mp-18037",
"created_at": "2022-09-04T14:46:59.699664Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.171852 0.000000 0.000000\n0.000000 6.171852 0.000000\n0.000000 0.000000 8.505393\nLi Nb Zn O\n4 4 4 16\ndirect\n0.219424 0.000000 0.250000 Li\n0.000000 0.219424 0.000000 Li\n0.000000 0.780576 0.500000 Li\n0.780576 0.000000 0.750000 Li\n0.786832 0.500000 0.750000 Nb\n0.213168 0.500000 0.250000 Nb\n0.500000 0.786832 0.500000 Nb\n0.500000 0.213168 0.000000 Nb\n0.259100 0.259100 0.625000 Zn\n0.259100 0.740900 0.875000 Zn\n0.740900 0.740900 0.125000 Zn\n0.740900 0.259100 0.375000 Zn\n0.265839 0.517370 0.483540 O\n0.517370 0.734161 0.733540 O\n0.482630 0.265839 0.233540 O\n0.734161 0.517370 0.516460 O\n0.734161 0.482630 0.983540 O\n0.016640 0.736693 0.246751 O\n0.482630 0.734161 0.266460 O\n0.517370 0.265839 0.766460 O\n0.263307 0.016640 0.996751 O\n0.983360 0.263307 0.746751 O\n0.736693 0.016640 0.003249 O\n0.263307 0.983360 0.503249 O\n0.983360 0.736693 0.753249 O\n0.736693 0.983360 0.496751 O\n0.016640 0.263307 0.253249 O\n0.265839 0.482630 0.016460 O\n",
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"density_atomic": 0.08642365701364638,
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"formula_full": "Li4 Nb4 Zn4 O16",
"formula_reduced": "LiNbZnO4",
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"updated_at": "2021-11-28T01:37:50.210000Z",
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},
{
"id": "mp-1228982",
"created_at": "2022-09-04T14:46:56.121621Z",
"structure_string": "Cs2 Mn2 Fe2 F12\n1.0\n-3.800183 3.815780 5.403029\n3.800183 -3.815780 5.403029\n3.800183 3.815780 -5.403029\nCs Mn Fe F\n2 2 2 12\ndirect\n0.370244 0.620244 0.750000 Cs\n0.629756 0.379756 0.250000 Cs\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.304874 0.054874 0.250000 F\n0.917585 0.667585 0.250000 F\n0.335905 0.694844 0.274230 F\n0.920614 0.061675 0.225770 F\n0.335905 0.061675 0.641061 F\n0.920614 0.694844 0.858939 F\n0.695126 0.945126 0.750000 F\n0.082415 0.332415 0.750000 F\n0.664095 0.305156 0.725770 F\n0.079386 0.938325 0.774230 F\n0.664095 0.938325 0.358939 F\n0.079386 0.305156 0.141061 F\n",
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"volume": 313.38999543946227,
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"formula_full": "Cs2 Mn2 Fe2 F12",
"formula_reduced": "CsMnFeF6",
"formula_anonymous": "ABCD6",
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}
]
}