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{
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{
"id": "mp-1182615",
"created_at": "2022-09-04T14:45:29.946152Z",
"structure_string": "Ca6 Mn2 S4 O34\n1.0\n4.536265 -7.696123 0.000000\n4.536265 7.696123 0.000000\n0.000000 0.000000 10.093625\nCa Mn S O\n6 2 4 34\ndirect\n0.846283 0.700070 0.750000 Ca\n0.852393 0.151580 0.750000 Ca\n0.315401 0.135750 0.750000 Ca\n0.700070 0.846283 0.250000 Ca\n0.151580 0.852393 0.250000 Ca\n0.135750 0.315401 0.250000 Ca\n0.957446 0.957446 0.000000 Mn\n0.957446 0.957446 0.500000 Mn\n0.673478 0.337738 0.972462 S\n0.673478 0.337738 0.527538 S\n0.337738 0.673478 0.472462 S\n0.337738 0.673478 0.027538 S\n0.678964 0.346499 0.116565 O\n0.678964 0.346499 0.383435 O\n0.346499 0.678964 0.616565 O\n0.346499 0.678964 0.883435 O\n0.504135 0.480935 0.750000 O\n0.976971 0.493093 0.750000 O\n0.537823 0.035337 0.750000 O\n0.480935 0.504135 0.250000 O\n0.493093 0.976971 0.250000 O\n0.035337 0.537823 0.250000 O\n0.091090 0.908399 0.885611 O\n0.795464 0.905467 0.886690 O\n0.106049 0.161000 0.897202 O\n0.091090 0.908399 0.614389 O\n0.795464 0.905467 0.613310 O\n0.106049 0.161000 0.602798 O\n0.908399 0.091090 0.385611 O\n0.905467 0.795464 0.386690 O\n0.161000 0.106049 0.397202 O\n0.908399 0.091090 0.114389 O\n0.905467 0.795464 0.113310 O\n0.161000 0.106049 0.102798 O\n0.805058 0.505912 0.915920 O\n0.711226 0.200452 0.924256 O\n0.501610 0.299243 0.920992 O\n0.805058 0.505912 0.584080 O\n0.711226 0.200452 0.575744 O\n0.501610 0.299243 0.579008 O\n0.505912 0.805058 0.415920 O\n0.200452 0.711226 0.424256 O\n0.299243 0.501610 0.420992 O\n0.505912 0.805058 0.084080 O\n0.200452 0.711226 0.075744 O\n0.299243 0.501610 0.079008 O\n",
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],
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"formula_full": "Ca6 Mn2 S4 O34",
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"spacegroup": 40
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{
"id": "mp-1190410",
"created_at": "2022-09-04T14:45:29.956749Z",
"structure_string": "Pr8 Se16\n1.0\n8.418528 0.000000 0.000000\n0.000000 8.418528 0.000000\n0.000000 0.000000 8.635531\nPr Se\n8 16\ndirect\n0.250325 0.491691 0.725656 Pr\n0.249675 0.991691 0.725656 Pr\n0.749675 0.508309 0.725656 Pr\n0.750325 0.008309 0.725656 Pr\n0.508309 0.250325 0.274344 Pr\n0.991691 0.750325 0.274344 Pr\n0.491691 0.749675 0.274344 Pr\n0.008309 0.249675 0.274344 Pr\n0.502003 0.250133 0.633197 Se\n0.997997 0.750133 0.633197 Se\n0.497997 0.749867 0.633197 Se\n0.002003 0.249867 0.633197 Se\n0.749867 0.502003 0.366803 Se\n0.750133 0.002003 0.366803 Se\n0.250133 0.497997 0.366803 Se\n0.249867 0.997997 0.366803 Se\n0.228884 0.728884 0.000000 Se\n0.271116 0.228884 0.000000 Se\n0.771116 0.271116 0.000000 Se\n0.728884 0.771116 0.000000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n",
"nsites": 24,
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"formula_full": "Pr8 Se16",
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"updated_at": "2021-11-28T01:36:57.837000Z",
"spacegroup": 117
},
{
"id": "mp-642662",
"created_at": "2022-09-04T14:45:29.974407Z",
"structure_string": "Sr4 H8 Cl8 O4\n1.0\n4.380569 0.000000 0.000000\n0.000000 9.249439 0.000000\n0.000000 0.000000 11.271828\nSr H Cl O\n4 8 8 4\ndirect\n0.250000 0.674648 0.502402 Sr\n0.250000 0.174648 0.997598 Sr\n0.750000 0.325352 0.497598 Sr\n0.750000 0.825352 0.002402 Sr\n0.750000 0.087703 0.161887 H\n0.750000 0.587703 0.338113 H\n0.250000 0.912297 0.838113 H\n0.250000 0.412297 0.661887 H\n0.750000 0.059484 0.709979 H\n0.750000 0.559484 0.790021 H\n0.250000 0.940516 0.290021 H\n0.250000 0.440516 0.209979 H\n0.750000 0.683819 0.733676 Cl\n0.750000 0.183819 0.766324 Cl\n0.250000 0.316181 0.266324 Cl\n0.250000 0.816181 0.233676 Cl\n0.750000 0.559415 0.130037 Cl\n0.750000 0.059415 0.369963 Cl\n0.250000 0.440585 0.869963 Cl\n0.250000 0.940585 0.630037 Cl\n0.750000 0.583176 0.425187 O\n0.750000 0.083176 0.074813 O\n0.250000 0.416824 0.574813 O\n0.250000 0.916824 0.925187 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Sr4 H8 Cl8 O4",
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},
{
"id": "mp-1181768",
"created_at": "2022-09-04T14:45:29.987316Z",
"structure_string": "Cs8 Zn4 H16\n1.0\n6.374688 0.000000 0.000000\n0.000000 8.695956 0.000000\n0.000000 0.000000 11.141034\nCs Zn H\n8 4 16\ndirect\n0.250000 0.661855 0.093407 Cs\n0.250000 0.161855 0.406593 Cs\n0.750000 0.338145 0.906593 Cs\n0.750000 0.838145 0.593407 Cs\n0.250000 0.987345 0.811374 Cs\n0.250000 0.487345 0.688626 Cs\n0.750000 0.012655 0.188626 Cs\n0.750000 0.512655 0.311374 Cs\n0.250000 0.743261 0.415603 Zn\n0.250000 0.243261 0.084397 Zn\n0.750000 0.256739 0.584397 Zn\n0.750000 0.756739 0.915603 Zn\n0.035523 0.813824 0.348151 H\n0.464477 0.313824 0.151849 H\n0.535523 0.186176 0.651849 H\n0.964477 0.686176 0.848151 H\n0.964477 0.186176 0.651849 H\n0.535523 0.686176 0.848151 H\n0.464477 0.813824 0.348151 H\n0.035523 0.313824 0.151849 H\n0.250000 0.551940 0.406071 H\n0.250000 0.051940 0.093929 H\n0.750000 0.448060 0.593929 H\n0.750000 0.948060 0.906071 H\n0.250000 0.303617 0.940897 H\n0.250000 0.803617 0.559103 H\n0.750000 0.696383 0.059103 H\n0.750000 0.196383 0.440897 H\n",
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"elements": [
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"density": 3.605605966423371,
"density_atomic": 0.045337363851975475,
"volume": 617.5921496322279,
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"formula_full": "Cs8 Zn4 H16",
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{
"id": "mp-1042438",
"created_at": "2022-09-04T14:45:29.999046Z",
"structure_string": "Zn4 Sn4 As8 O28\n1.0\n9.468218 0.000000 0.000000\n0.000000 7.529508 0.000000\n0.000000 5.119574 8.731690\nZn Sn As O\n4 4 8 28\ndirect\n0.054103 0.737789 0.908688 Zn\n0.554103 0.262211 0.591312 Zn\n0.945897 0.262211 0.091312 Zn\n0.445897 0.737789 0.408688 Zn\n0.963026 0.236164 0.625190 Sn\n0.463026 0.763836 0.874810 Sn\n0.036974 0.763836 0.374810 Sn\n0.536974 0.236164 0.125190 Sn\n0.784307 0.571092 0.754511 As\n0.284307 0.428908 0.745489 As\n0.215693 0.428908 0.245489 As\n0.715693 0.571092 0.254511 As\n0.745246 0.024047 0.931545 As\n0.245246 0.975953 0.568455 As\n0.254754 0.975953 0.068455 As\n0.754754 0.024047 0.431545 As\n0.771491 0.130458 0.043930 O\n0.271491 0.869542 0.456070 O\n0.228509 0.869542 0.956070 O\n0.728509 0.130458 0.543930 O\n0.619376 0.625542 0.786449 O\n0.119376 0.374458 0.713551 O\n0.380624 0.374458 0.213551 O\n0.880624 0.625542 0.286449 O\n0.908399 0.542913 0.890564 O\n0.408399 0.457087 0.609436 O\n0.091601 0.457087 0.109436 O\n0.591601 0.542913 0.390564 O\n0.835004 0.774841 0.570826 O\n0.335004 0.225159 0.929174 O\n0.164996 0.225159 0.429174 O\n0.664996 0.774841 0.070826 O\n0.902935 0.069248 0.318130 O\n0.402935 0.930752 0.181870 O\n0.097065 0.930752 0.681870 O\n0.597065 0.069248 0.818130 O\n0.708698 0.363815 0.226898 O\n0.208698 0.636185 0.273102 O\n0.291302 0.636185 0.773102 O\n0.791302 0.363815 0.726898 O\n0.602491 0.968877 0.363305 O\n0.102491 0.031123 0.136695 O\n0.397509 0.031123 0.636695 O\n0.897509 0.968877 0.863305 O\n",
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{
"id": "mp-1307944",
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"structure_string": "Ba8 Ta4 Mn4 O24\n1.0\n4.155885 -0.011712 4.019369\n-0.013641 4.155805 4.020989\n-12.467063 -12.458148 8.072419\nBa Ta Mn O\n8 4 4 24\ndirect\n0.242206 0.259392 0.749996 Ba\n0.507919 0.491199 0.500302 Ba\n0.007842 0.991909 0.000307 Ba\n0.742287 0.758616 0.249923 Ba\n0.617056 0.634124 0.874740 Ba\n0.882007 0.865401 0.624700 Ba\n0.382814 0.365908 0.125047 Ba\n0.117132 0.133558 0.374744 Ba\n0.924948 0.951407 0.812588 Ta\n0.199849 0.173911 0.562396 Ta\n0.699965 0.674256 0.062441 Ta\n0.425018 0.450723 0.312605 Ta\n0.312308 0.313043 0.937519 Mn\n0.562268 0.562560 0.687502 Mn\n0.062800 0.062377 0.187558 Mn\n0.812324 0.812458 0.437424 Mn\n0.210822 0.782588 0.752175 O\n0.519864 0.982805 0.501145 O\n0.020065 0.483115 0.001249 O\n0.711361 0.279927 0.252400 O\n0.605240 0.142337 0.873893 O\n0.913860 0.342806 0.622728 O\n0.413908 0.842837 0.122759 O\n0.105155 0.642099 0.373831 O\n0.109981 0.143764 0.875240 O\n0.393849 0.357088 0.625327 O\n0.893918 0.857328 0.125373 O\n0.609207 0.643673 0.375218 O\n0.731056 0.768294 0.749718 O\n0.015758 0.981149 0.499596 O\n0.515916 0.481276 0.999641 O\n0.230956 0.267741 0.249700 O\n0.732808 0.273953 0.751832 O\n0.029325 0.461079 0.502477 O\n0.529484 0.961436 0.002566 O\n0.233345 0.772694 0.251697 O\n0.095840 0.664022 0.872513 O\n0.391880 0.851524 0.623190 O\n0.892110 0.351900 0.123343 O\n0.595552 0.163723 0.372598 O\n",
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{
"id": "mp-1219345",
"created_at": "2022-09-04T14:45:29.959151Z",
"structure_string": "Sm4 Fe31 Si3\n1.0\n4.223316 2.438631 4.117611\n-4.236989 2.443580 4.128765\n-0.005099 -9.757559 8.242295\nSm Fe Si\n4 31 3\ndirect\n0.660017 0.661503 0.330152 Sm\n0.658500 0.659996 0.830096 Sm\n0.342443 0.341829 0.171252 Sm\n0.342927 0.342701 0.671372 Sm\n0.294039 0.706081 0.499758 Fe\n0.292664 0.707157 0.000837 Fe\n0.707400 0.000702 0.146675 Fe\n0.706873 0.000122 0.645531 Fe\n0.999249 0.292513 0.352906 Fe\n0.998881 0.293066 0.852917 Fe\n0.292877 0.001248 0.353570 Fe\n0.292585 0.001371 0.853452 Fe\n0.998700 0.705629 0.147479 Fe\n0.999607 0.706449 0.646176 Fe\n0.707615 0.291728 0.000209 Fe\n0.705447 0.292905 0.499155 Fe\n0.000553 0.002077 0.249169 Fe\n0.000697 0.001890 0.747822 Fe\n0.001774 0.496179 0.500533 Fe\n0.000505 0.497715 0.001125 Fe\n0.498993 0.999876 0.000263 Fe\n0.496268 0.002580 0.500117 Fe\n0.903796 0.904091 0.451950 Fe\n0.904178 0.903860 0.951759 Fe\n0.094057 0.096156 0.048444 Fe\n0.094151 0.096851 0.546564 Fe\n0.341276 0.342481 0.922277 Fe\n0.340135 0.844697 0.172020 Fe\n0.341920 0.843664 0.669831 Fe\n0.157816 0.658453 0.330105 Fe\n0.157435 0.659006 0.829345 Fe\n0.657745 0.657549 0.078479 Fe\n0.660775 0.658705 0.578336 Fe\n0.659700 0.154930 0.330008 Fe\n0.657671 0.156021 0.828442 Fe\n0.845304 0.339437 0.170500 Si\n0.846472 0.339402 0.668505 Si\n0.338956 0.339382 0.422869 Si\n",
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{
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"created_at": "2022-09-04T14:45:29.962198Z",
"structure_string": "Ce4 V4 O16\n1.0\n6.161565 -1.001097 0.000000\n-2.620467 6.557832 0.000000\n0.000000 0.000000 8.453677\nCe V O\n4 4 16\ndirect\n0.341079 0.279168 0.153205 Ce\n0.658921 0.720832 0.846795 Ce\n0.841079 0.779168 0.346795 Ce\n0.158921 0.220832 0.653205 Ce\n0.659821 0.236266 0.847971 V\n0.840179 0.263734 0.347971 V\n0.159821 0.736266 0.652029 V\n0.340179 0.763734 0.152029 V\n0.855953 0.280602 0.553690 O\n0.585737 0.651481 0.123093 O\n0.085737 0.151481 0.376907 O\n0.108255 0.460291 0.203981 O\n0.366978 0.598847 0.659028 O\n0.608255 0.960291 0.296019 O\n0.914263 0.848519 0.623093 O\n0.133022 0.901153 0.159028 O\n0.414263 0.348519 0.876907 O\n0.866978 0.098847 0.840972 O\n0.644047 0.219398 0.053690 O\n0.391745 0.039709 0.703981 O\n0.891745 0.539709 0.796019 O\n0.144047 0.719398 0.446310 O\n0.355953 0.780602 0.946310 O\n0.633022 0.401153 0.340972 O\n",
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