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{
"id": "mp-1027437",
"created_at": "2022-09-04T14:43:35.276006Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.672047 -2.896070 0.000000\n1.672047 2.896070 0.000000\n0.000000 0.000000 38.081023\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.000000 0.000000 0.707372 Te\n0.000000 0.000000 0.607775 Te\n0.000000 0.000000 0.093919 Mo\n0.333333 0.666667 0.281790 Mo\n0.333333 0.666667 0.657594 Mo\n0.000000 0.000000 0.469635 W\n0.000000 0.000000 0.325588 Se\n0.333333 0.666667 0.425608 Se\n0.333333 0.666667 0.513668 Se\n0.000000 0.000000 0.237963 Se\n0.333333 0.666667 0.054090 S\n0.333333 0.666667 0.133746 S\n",
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{
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"structure_string": "La4 I10\n1.0\n4.437137 0.000000 0.000000\n0.000000 9.239680 0.000000\n0.000000 0.819741 14.973877\nLa I\n4 10\ndirect\n0.250000 0.905122 0.153968 La\n0.750000 0.094878 0.846032 La\n0.250000 0.417158 0.656479 La\n0.750000 0.582842 0.343521 La\n0.250000 0.358910 0.280909 I\n0.750000 0.641090 0.719091 I\n0.250000 0.860344 0.929064 I\n0.750000 0.139656 0.070936 I\n0.750000 0.314462 0.512760 I\n0.250000 0.685538 0.487240 I\n0.750000 0.941084 0.312532 I\n0.250000 0.058916 0.687468 I\n0.750000 0.652995 0.125267 I\n0.250000 0.347005 0.874733 I\n",
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{
"id": "mp-1348419",
"created_at": "2022-09-04T14:43:35.283671Z",
"structure_string": "Li8 V2 O6 F4\n1.0\n5.157061 0.000000 0.000000\n-0.827260 5.105383 0.000000\n-1.887651 -2.740599 6.903671\nLi V O F\n8 2 6 4\ndirect\n0.198007 0.606669 0.311581 Li\n0.040045 0.998455 0.492596 Li\n0.023297 0.515776 0.989714 Li\n0.420170 0.187443 0.088373 Li\n0.405656 0.694167 0.594664 Li\n0.582056 0.284633 0.407533 Li\n0.574001 0.778997 0.895712 Li\n0.796540 0.411188 0.696139 Li\n0.191816 0.140389 0.808373 V\n0.784801 0.892358 0.216499 V\n0.177445 0.863934 0.032347 O\n0.193029 0.316585 0.573003 O\n0.432708 0.950519 0.335154 O\n0.393435 0.437605 0.847917 O\n0.816986 0.669202 0.422693 O\n0.818770 0.143950 0.963946 O\n0.986491 0.752303 0.750564 F\n0.592598 0.565198 0.156058 F\n0.583362 0.055970 0.659785 F\n0.988785 0.234658 0.257348 F\n",
"nsites": 20,
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"formula_full": "Li8 V2 O6 F4",
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{
"id": "mp-802792",
"created_at": "2022-09-04T14:43:35.504887Z",
"structure_string": "Li8 V2 Cr6 O16\n1.0\n5.156596 0.000000 0.000000\n-1.746326 5.700734 0.000000\n-0.862135 -3.335726 10.148122\nLi V Cr O\n8 2 6 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.502617 0.627129 0.748620 Li\n0.497383 0.372871 0.251380 Li\n0.999433 0.748845 0.500525 Li\n0.000000 0.500000 0.000000 Li\n0.498766 0.124135 0.749266 Li\n0.501234 0.875865 0.250734 Li\n0.000567 0.251155 0.499475 Li\n0.747798 0.308648 0.875980 V\n0.252202 0.691352 0.124020 V\n0.750045 0.063506 0.375147 Cr\n0.750432 0.810354 0.874474 Cr\n0.249950 0.436150 0.625022 Cr\n0.249568 0.189646 0.125526 Cr\n0.750050 0.563850 0.374978 Cr\n0.249955 0.936494 0.624853 Cr\n0.397124 0.159610 0.439420 O\n0.103579 0.467502 0.310786 O\n0.394014 0.906390 0.938160 O\n0.106455 0.212091 0.809914 O\n0.602876 0.840390 0.560580 O\n0.896421 0.532498 0.689214 O\n0.896276 0.285259 0.189879 O\n0.609558 0.592905 0.058786 O\n0.396798 0.659721 0.439674 O\n0.102729 0.967332 0.311046 O\n0.390442 0.407095 0.941214 O\n0.103724 0.714741 0.810121 O\n0.897271 0.032668 0.688954 O\n0.893545 0.787909 0.190086 O\n0.603202 0.340279 0.560326 O\n0.605986 0.093610 0.061840 O\n",
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"density_atomic": 0.10726805704409455,
"volume": 298.318072330198,
"volume_molar": 5.61410444632598,
"formula_full": "Li8 V2 Cr6 O16",
"formula_reduced": "Li4VCr3O8",
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"energy": -134.45490063,
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"updated_at": "2021-11-28T01:36:16.271000Z",
"spacegroup": 2
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{
"id": "mp-1195039",
"created_at": "2022-09-04T14:43:35.805892Z",
"structure_string": "Ba8 Zn8 Te4 P8 O44\n1.0\n16.402502 0.000000 0.000000\n0.000000 7.133359 0.000000\n0.000000 2.730822 9.563721\nBa Zn Te P O\n8 8 4 8 44\ndirect\n0.406156 0.742683 0.535523 Ba\n0.906156 0.257317 0.964477 Ba\n0.593844 0.257317 0.464477 Ba\n0.093844 0.742683 0.035523 Ba\n0.259243 0.277138 0.385690 Ba\n0.759243 0.722862 0.114310 Ba\n0.740757 0.722862 0.614310 Ba\n0.240757 0.277138 0.885690 Ba\n0.456238 0.569077 0.199979 Zn\n0.956238 0.430923 0.300021 Zn\n0.543762 0.430923 0.800021 Zn\n0.043762 0.569077 0.699979 Zn\n0.144008 0.817270 0.417372 Zn\n0.644008 0.182730 0.082628 Zn\n0.855992 0.182730 0.582628 Zn\n0.355992 0.817270 0.917372 Zn\n0.555381 0.830963 0.888448 Te\n0.055381 0.169037 0.611552 Te\n0.444619 0.169037 0.111552 Te\n0.944619 0.830963 0.388448 Te\n0.286494 0.795173 0.225880 P\n0.786494 0.204827 0.274120 P\n0.713506 0.204827 0.774120 P\n0.213506 0.795173 0.725880 P\n0.600856 0.774141 0.336832 P\n0.100856 0.225859 0.163168 P\n0.399144 0.225859 0.663168 P\n0.899144 0.774141 0.836832 P\n0.200262 0.712287 0.280960 O\n0.700262 0.287713 0.219040 O\n0.799738 0.287713 0.719040 O\n0.299738 0.712287 0.780960 O\n0.346843 0.619545 0.274356 O\n0.846843 0.380455 0.225644 O\n0.653157 0.380455 0.725644 O\n0.153157 0.619545 0.774356 O\n0.673125 0.628526 0.374924 O\n0.173125 0.371474 0.125076 O\n0.326875 0.371474 0.625076 O\n0.826875 0.628526 0.874924 O\n0.520346 0.650978 0.344073 O\n0.020346 0.349022 0.155927 O\n0.479654 0.349022 0.655927 O\n0.979654 0.650978 0.844073 O\n0.593195 0.893270 0.443651 O\n0.093195 0.106730 0.056349 O\n0.406805 0.106730 0.556349 O\n0.906805 0.893270 0.943651 O\n0.312277 0.959476 0.289765 O\n0.812277 0.040524 0.210235 O\n0.687723 0.040524 0.710235 O\n0.187723 0.959476 0.789765 O\n0.612447 0.905694 0.183817 O\n0.112447 0.094306 0.316183 O\n0.387553 0.094306 0.816183 O\n0.887553 0.905694 0.683817 O\n0.281542 0.866199 0.063183 O\n0.781542 0.133801 0.436817 O\n0.718458 0.133801 0.936817 O\n0.218458 0.866199 0.563183 O\n0.461722 0.743257 0.011857 O\n0.961722 0.256743 0.488143 O\n0.538278 0.256743 0.988143 O\n0.038278 0.743257 0.511857 O\n0.517971 0.711048 0.750186 O\n0.017971 0.288952 0.749814 O\n0.482029 0.288952 0.249814 O\n0.982029 0.711048 0.250186 O\n0.631671 0.641947 0.967875 O\n0.131671 0.358053 0.532125 O\n0.368329 0.358053 0.032125 O\n0.868329 0.641947 0.467875 O\n",
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"formula_full": "Ba8 Zn8 Te4 P8 O44",
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"spacegroup": 14
},
{
"id": "mp-562726",
"created_at": "2022-09-04T14:43:35.866615Z",
"structure_string": "Cs4 Ga4 S12\n1.0\n12.737441 0.000000 0.000000\n0.000000 6.548182 0.000000\n0.000000 2.341502 7.383782\nCs Ga S\n4 4 12\ndirect\n0.082940 0.719067 0.252773 Cs\n0.417060 0.219067 0.252773 Cs\n0.582940 0.780933 0.747227 Cs\n0.917060 0.280933 0.747227 Cs\n0.229208 0.643428 0.809638 Ga\n0.729208 0.856572 0.190362 Ga\n0.270792 0.143428 0.809638 Ga\n0.770792 0.356572 0.190362 Ga\n0.676245 0.187992 0.020239 S\n0.823755 0.687992 0.020239 S\n0.327615 0.630650 0.560014 S\n0.414450 0.355605 0.692140 S\n0.585550 0.644395 0.307860 S\n0.085550 0.855605 0.692140 S\n0.172385 0.130650 0.560014 S\n0.827615 0.869350 0.439986 S\n0.176245 0.312008 0.979761 S\n0.323755 0.812008 0.979761 S\n0.672385 0.369350 0.439986 S\n0.914450 0.144395 0.307860 S\n",
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{
"id": "mp-680345",
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"structure_string": "Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 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Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 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"updated_at": "2021-11-28T01:36:17.624000Z",
"spacegroup": 62
}
]
}