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{
"id": "mp-1220837",
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"structure_string": "Na8 H8 Se8 O24\n1.0\n2.962873 11.213376 0.000000\n-2.962873 11.213376 0.000000\n0.000000 2.817116 10.125637\nNa H Se O\n8 8 8 24\ndirect\n0.869703 0.379605 0.669513 Na\n0.620395 0.130297 0.830487 Na\n0.130297 0.620395 0.330487 Na\n0.379605 0.869703 0.169513 Na\n0.087679 0.519467 0.719048 Na\n0.480533 0.912321 0.780952 Na\n0.912321 0.480533 0.280952 Na\n0.519467 0.087679 0.219048 Na\n0.228010 0.255908 0.980052 H\n0.744092 0.771990 0.519948 H\n0.771990 0.744092 0.019948 H\n0.255908 0.228010 0.480052 H\n0.684598 0.330036 0.598210 H\n0.669964 0.315402 0.901790 H\n0.315402 0.669964 0.401790 H\n0.330036 0.684598 0.098210 H\n0.203213 0.720423 0.625682 Se\n0.279577 0.796787 0.874318 Se\n0.796787 0.279577 0.374318 Se\n0.720423 0.203213 0.125682 Se\n0.919256 0.395287 0.966827 Se\n0.604713 0.080744 0.533173 Se\n0.080744 0.604713 0.033173 Se\n0.395287 0.919256 0.466827 Se\n0.761638 0.609824 0.060328 O\n0.390176 0.238362 0.439672 O\n0.238362 0.390176 0.939672 O\n0.609824 0.761638 0.560328 O\n0.189768 0.720194 0.453645 O\n0.279806 0.810232 0.046355 O\n0.810232 0.279806 0.546355 O\n0.720194 0.189768 0.953645 O\n0.891341 0.503385 0.810327 O\n0.496615 0.108659 0.689673 O\n0.108659 0.496615 0.189673 O\n0.503385 0.891341 0.310327 O\n0.222016 0.170182 0.992220 O\n0.829818 0.777984 0.507780 O\n0.777984 0.829818 0.007780 O\n0.170182 0.222016 0.492220 O\n0.989528 0.805697 0.697194 O\n0.194303 0.010472 0.802806 O\n0.010472 0.194303 0.302806 O\n0.805697 0.989528 0.197194 O\n0.459310 0.428227 0.665094 O\n0.571773 0.540690 0.834906 O\n0.540690 0.571773 0.334906 O\n0.428227 0.459310 0.165094 O\n",
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],
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"formula_full": "Na8 H8 Se8 O24",
"formula_reduced": "NaHSeO3",
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"updated_at": "2021-11-28T01:34:25.580000Z",
"spacegroup": 15
},
{
"id": "mp-1224135",
"created_at": "2022-09-04T14:39:12.915900Z",
"structure_string": "Ho1 Ga6 Fe6\n1.0\n0.000000 0.000000 5.176410\n-4.238724 4.238724 2.588206\n-4.353018 -4.353018 -2.588206\nHo Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.649255 0.335031 0.633541 Ga\n0.350745 0.664969 0.366459 Ga\n0.015714 0.335031 0.366459 Ga\n0.984286 0.664969 0.633541 Ga\n0.709309 0.798467 0.217085 Fe\n0.290691 0.201533 0.782915 Fe\n0.492224 0.798467 0.782915 Fe\n0.507776 0.201533 0.217085 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 7.983025915825341,
"density_atomic": 0.06805485096622596,
"volume": 191.02238584655188,
"volume_molar": 8.848951506761287,
"formula_full": "Ho1 Ga6 Fe6",
"formula_reduced": "Ho(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -75.83231435,
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"updated_at": "2021-11-28T01:34:25.580000Z",
"spacegroup": 69
},
{
"id": "mp-1208954",
"created_at": "2022-09-04T14:39:38.049332Z",
"structure_string": "Sm2 Mn1 Sb2 O1\n1.0\n3.412099 0.000000 0.000000\n0.000000 3.412099 0.000000\n0.000000 0.000000 16.221898\nSm Mn Sb O\n2 1 2 1\ndirect\n0.500000 0.500000 0.627600 Sm\n0.500000 0.500000 0.372400 Sm\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.166915 Sb\n0.500000 0.500000 0.833085 Sb\n0.500000 0.500000 0.500000 O\n",
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],
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"density_atomic": 0.031769204271861494,
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"formula_full": "Sm2 Mn1 Sb2 O1",
"formula_reduced": "Sm2MnSb2O",
"formula_anonymous": "ABC2D2",
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"spacegroup": 123
},
{
"id": "mp-1110713",
"created_at": "2022-09-04T14:39:05.880731Z",
"structure_string": "Rb2 Li1 Bi1 Br6\n1.0\n0.000000 5.617950 5.617950\n5.617950 0.000000 5.617950\n5.617950 5.617950 0.000000\nRb Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744881 0.255119 0.255119 Br\n0.255119 0.255119 0.744881 Br\n0.255119 0.744881 0.744881 Br\n0.255119 0.744881 0.255119 Br\n0.744881 0.255119 0.744881 Br\n0.744881 0.744881 0.255119 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.028199174525834342,
"volume": 354.6203095710698,
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"formula_full": "Rb2 Li1 Bi1 Br6",
"formula_reduced": "Rb2LiBiBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:25.581000Z",
"spacegroup": 225
},
{
"id": "mp-426",
"created_at": "2022-09-04T14:39:23.542238Z",
"structure_string": "Co2 Se2\n1.0\n1.803713 -3.124122 0.000000\n1.803713 3.124122 0.000000\n0.000000 0.000000 5.207417\nCo Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.06815727500121077,
"volume": 58.687792314598006,
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"formula_full": "Co2 Se2",
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"formula_anonymous": "AB",
"energy": -22.72811805,
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"updated_at": "2021-11-28T01:34:25.582000Z",
"spacegroup": 194
},
{
"id": "mp-1185275",
"created_at": "2022-09-04T14:39:39.693391Z",
"structure_string": "Li1 Pb3\n1.0\n-2.400361 2.400361 4.938964\n2.400361 -2.400361 4.938964\n2.400361 2.400361 -4.938964\nLi Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Pb"
],
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"density": 9.169248308531268,
"density_atomic": 0.035140749129459845,
"volume": 113.82796608187974,
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"formula_full": "Li1 Pb3",
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"formula_anonymous": "AB3",
"energy": -13.50909947,
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"spacegroup": 139
},
{
"id": "mp-861145",
"created_at": "2022-09-04T14:39:06.339583Z",
"structure_string": "Sm27 Y5 O48\n1.0\n9.480455 0.000000 0.000000\n-3.162730 8.950641 0.000000\n-0.004672 -0.009540 15.497962\nSm Y O\n27 5 48\ndirect\n0.607918 0.891025 0.641529 Sm\n0.408421 0.157968 0.625066 Sm\n0.591579 0.842032 0.374934 Sm\n0.983437 0.016013 0.734121 Sm\n0.733327 0.266911 0.483702 Sm\n0.640009 0.859597 0.110050 Sm\n0.000000 0.000000 0.500000 Sm\n0.142207 0.360070 0.609365 Sm\n0.392082 0.108975 0.358471 Sm\n0.266673 0.733089 0.516298 Sm\n0.016563 0.983987 0.265879 Sm\n0.907300 0.655814 0.625102 Sm\n0.408112 0.155919 0.125434 Sm\n0.092700 0.344186 0.374898 Sm\n0.591888 0.844081 0.874566 Sm\n0.482825 0.515366 0.234908 Sm\n0.233599 0.765174 0.983703 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.359991 0.140403 0.889950 Sm\n0.857793 0.639930 0.390635 Sm\n0.108257 0.391892 0.141906 Sm\n0.766401 0.234826 0.016297 Sm\n0.517175 0.484634 0.765092 Sm\n0.907250 0.656481 0.126203 Sm\n0.092750 0.343519 0.873797 Sm\n0.891743 0.608108 0.858094 Sm\n0.750218 0.249940 0.749672 Y\n0.249882 0.750374 0.749737 Y\n0.500000 0.500000 0.500000 Y\n0.750118 0.249626 0.250263 Y\n0.249782 0.750060 0.250328 Y\n0.357125 0.899207 0.631479 O\n0.019103 0.785758 0.755440 O\n0.658149 0.146685 0.616097 O\n0.398356 0.408293 0.633024 O\n0.341851 0.853315 0.383903 O\n0.034662 0.763989 0.494301 O\n0.150045 0.109578 0.620629 O\n0.642875 0.100793 0.368521 O\n0.473526 0.248159 0.484587 O\n0.000696 0.276022 0.734356 O\n0.844314 0.873392 0.614955 O\n0.500444 0.775634 0.235309 O\n0.627647 0.096572 0.138046 O\n0.127363 0.596170 0.637471 O\n0.526474 0.751841 0.515413 O\n0.155686 0.126608 0.385045 O\n0.254428 0.490338 0.479569 O\n0.260350 0.995598 0.229114 O\n0.760616 0.495354 0.728877 O\n0.749970 0.991664 0.979943 O\n0.849955 0.890422 0.379371 O\n0.601644 0.591707 0.366976 O\n0.519641 0.285614 0.255726 O\n0.965338 0.236011 0.505699 O\n0.980897 0.214242 0.244560 O\n0.894583 0.905767 0.135147 O\n0.535224 0.265084 0.994417 O\n0.250030 0.008336 0.020057 O\n0.648907 0.608825 0.121144 O\n0.739650 0.004402 0.770886 O\n0.745572 0.509662 0.520431 O\n0.239384 0.504646 0.271123 O\n0.973094 0.743083 0.985536 O\n0.872637 0.403830 0.362529 O\n0.343884 0.372802 0.115252 O\n0.372353 0.903428 0.861954 O\n0.026906 0.256917 0.014464 O\n0.999304 0.723978 0.265644 O\n0.499556 0.224366 0.764691 O\n0.656116 0.627198 0.884748 O\n0.351093 0.391175 0.878856 O\n0.856752 0.398898 0.132565 O\n0.105417 0.094233 0.864853 O\n0.158494 0.647185 0.116932 O\n0.464776 0.734916 0.005583 O\n0.841506 0.352815 0.883068 O\n0.480359 0.714386 0.744274 O\n0.143248 0.601102 0.867435 O\n",
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],
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"formula_full": "Sm27 Y5 O48",
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"energy": -705.97521331,
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},
{
"id": "mp-1220940",
"created_at": "2022-09-04T14:39:34.039608Z",
"structure_string": "Rb12 Nb12 H28 O54\n1.0\n9.779968 -0.008275 0.239794\n4.405683 9.174914 3.023320\n0.094635 0.061188 17.223358\nRb Nb H O\n12 12 28 54\ndirect\n0.569093 0.781197 0.638364 Rb\n0.431408 0.217716 0.365048 Rb\n0.283429 0.718167 0.035308 Rb\n0.719542 0.280690 0.966437 Rb\n0.109756 0.361907 0.852183 Rb\n0.892304 0.637145 0.149014 Rb\n0.872663 0.403493 0.561547 Rb\n0.127731 0.596436 0.435584 Rb\n0.461247 0.377148 0.706957 Rb\n0.534966 0.620101 0.292849 Rb\n0.402146 0.956092 0.824479 Rb\n0.598551 0.042097 0.175504 Rb\n0.212536 0.697837 0.814660 Nb\n0.788296 0.303046 0.184778 Nb\n0.745348 0.065646 0.648002 Nb\n0.254827 0.935100 0.352557 Nb\n0.012215 0.703449 0.654358 Nb\n0.987672 0.296696 0.345592 Nb\n0.960124 0.045214 0.803801 Nb\n0.039705 0.953757 0.196099 Nb\n0.832427 0.785793 0.817854 Nb\n0.168247 0.212583 0.181418 Nb\n0.137207 0.965862 0.638820 Nb\n0.861615 0.035447 0.360736 Nb\n0.640501 0.716642 0.976729 H\n0.358513 0.283146 0.022935 H\n0.510482 0.823016 0.092104 H\n0.489874 0.177126 0.907836 H\n0.899173 0.127681 0.515383 H\n0.100496 0.871833 0.484310 H\n0.728463 0.793112 0.465581 H\n0.272219 0.205291 0.535369 H\n0.156207 0.471932 0.054761 H\n0.843005 0.525051 0.945271 H\n0.599286 0.742891 0.458051 H\n0.400405 0.257021 0.542407 H\n0.113790 0.073454 0.946082 H\n0.885824 0.926847 0.053436 H\n0.613120 0.607569 0.056356 H\n0.388710 0.391773 0.943950 H\n0.070288 0.603787 0.973616 H\n0.931428 0.396566 0.027444 H\n0.372225 0.918353 0.135164 H\n0.627652 0.081631 0.864654 H\n0.791806 0.922124 0.532034 H\n0.208459 0.077801 0.468285 H\n0.189451 0.344395 0.656595 H\n0.809974 0.655099 0.342825 H\n0.192064 0.059989 0.029243 H\n0.807532 0.939658 0.970587 H\n0.161828 0.207434 0.705790 H\n0.838617 0.791522 0.294338 H\n0.577286 0.205447 0.580397 O\n0.422773 0.795217 0.419340 O\n0.912237 0.110110 0.575943 O\n0.087446 0.890705 0.423566 O\n0.243922 0.041533 0.566290 O\n0.756306 0.958703 0.433279 O\n0.189366 0.595095 0.736751 O\n0.811116 0.405188 0.263134 O\n0.717832 0.716084 0.888090 O\n0.281011 0.280759 0.110552 O\n0.217043 0.267378 0.709242 O\n0.781110 0.733898 0.290806 O\n0.702590 0.709120 0.485604 O\n0.296644 0.290274 0.515693 O\n0.116001 0.824710 0.586629 O\n0.883808 0.175630 0.412895 O\n0.081558 0.095702 0.710071 O\n0.918367 0.905552 0.289575 O\n0.045083 0.657950 0.870063 O\n0.957009 0.342032 0.129861 O\n0.293410 0.807606 0.722390 O\n0.704669 0.193604 0.277030 O\n0.096162 0.578729 0.033321 O\n0.909200 0.419757 0.967517 O\n0.029822 0.578345 0.598316 O\n0.967843 0.420853 0.402276 O\n0.876780 0.670811 0.738667 O\n0.124263 0.329344 0.261527 O\n0.976079 0.886486 0.722369 O\n0.024747 0.113657 0.277797 O\n0.150477 0.867839 0.857235 O\n0.851335 0.130950 0.142883 O\n0.213554 0.038368 0.976771 O\n0.786078 0.960424 0.023318 O\n0.955084 0.161856 0.863445 O\n0.046547 0.835641 0.136689 O\n0.383055 0.641758 0.560185 O\n0.618169 0.355414 0.442330 O\n0.592514 0.711467 0.029090 O\n0.406814 0.288493 0.970660 O\n0.481064 0.850603 0.142534 O\n0.518721 0.149116 0.857486 O\n0.805984 0.892761 0.593256 O\n0.194237 0.107257 0.407029 O\n0.666827 0.951270 0.730332 O\n0.333487 0.048637 0.269816 O\n0.834773 0.943430 0.861589 O\n0.165529 0.054731 0.138390 O\n0.380862 0.559036 0.883666 O\n0.625155 0.441014 0.114997 O\n0.775791 0.170222 0.716348 O\n0.224322 0.831090 0.283126 O\n0.618487 0.556232 0.825824 O\n0.242302 0.545748 0.277523 O\n",
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