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{
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{
"id": "mp-1078957",
"created_at": "2022-09-04T14:47:56.092414Z",
"structure_string": "Ta6 Be4\n1.0\n6.505307 0.000000 0.000000\n0.000000 6.505307 0.000000\n0.000000 0.000000 3.365332\nTa Be\n6 4\ndirect\n0.500000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.679148 0.179148 0.500000 Ta\n0.320852 0.820852 0.500000 Ta\n0.179148 0.320852 0.500000 Ta\n0.820852 0.679148 0.500000 Ta\n0.114185 0.614185 0.000000 Be\n0.885815 0.385815 0.000000 Be\n0.614185 0.885815 0.000000 Be\n0.385815 0.114185 0.000000 Be\n",
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{
"id": "mp-974966",
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"structure_string": "Rb3 Lu1\n1.0\n-3.178439 3.178439 6.554356\n3.178439 -3.178439 6.554356\n3.178439 3.178439 -6.554356\nRb Lu\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Lu\n",
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"formula_full": "Rb3 Lu1",
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"spacegroup": 139
},
{
"id": "mp-19126",
"created_at": "2022-09-04T14:47:56.096775Z",
"structure_string": "Nd2 Cr2 O8\n1.0\n-3.718311 3.718311 3.223038\n3.718311 -3.718311 3.223038\n3.718311 3.718311 -3.223038\nNd Cr O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.750000 0.250000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.331250 0.511520 0.180270 O\n0.400980 0.081250 0.319730 O\n0.761520 0.081250 0.680270 O\n0.331250 0.150980 0.819730 O\n0.849020 0.668750 0.180270 O\n0.918750 0.238480 0.319730 O\n0.918750 0.599020 0.680270 O\n0.488480 0.668750 0.819730 O\n",
"nsites": 12,
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"elements": [
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"density": 4.848742572629876,
"density_atomic": 0.0673231465739846,
"volume": 178.2447881697364,
"volume_molar": 8.945126700787796,
"formula_full": "Nd2 Cr2 O8",
"formula_reduced": "NdCrO4",
"formula_anonymous": "ABC4",
"energy": -101.29228386,
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"updated_at": "2021-11-28T01:38:18.439000Z",
"spacegroup": 141
},
{
"id": "mp-1195621",
"created_at": "2022-09-04T14:47:56.098718Z",
"structure_string": "Rb8 U4 Si24 O60\n1.0\n3.625861 12.365888 0.000000\n-3.625861 12.365888 0.000000\n0.000000 2.116126 17.401265\nRb U Si O\n8 4 24 60\ndirect\n0.652008 0.561328 0.247093 Rb\n0.438672 0.347992 0.252907 Rb\n0.347992 0.438672 0.752907 Rb\n0.561328 0.652008 0.747093 Rb\n0.673571 0.639170 0.007783 Rb\n0.360830 0.326429 0.492217 Rb\n0.326429 0.360830 0.992217 Rb\n0.639170 0.673571 0.507783 Rb\n0.154833 0.089097 0.125715 U\n0.910903 0.845167 0.374285 U\n0.845167 0.910903 0.874285 U\n0.089097 0.154833 0.625715 U\n0.039784 0.116267 0.836469 Si\n0.883733 0.960216 0.663531 Si\n0.960216 0.883733 0.163531 Si\n0.116267 0.039784 0.336469 Si\n0.754365 0.254309 0.074726 Si\n0.745691 0.245635 0.425274 Si\n0.245635 0.745691 0.925274 Si\n0.254309 0.754365 0.574726 Si\n0.205245 0.152882 0.918152 Si\n0.847118 0.794755 0.581848 Si\n0.794755 0.847118 0.081848 Si\n0.152882 0.205245 0.418152 Si\n0.340421 0.673826 0.104882 Si\n0.326174 0.659579 0.395118 Si\n0.659579 0.326174 0.895118 Si\n0.673826 0.340421 0.604882 Si\n0.414410 0.089172 0.177643 Si\n0.910828 0.585590 0.322357 Si\n0.585590 0.910828 0.822357 Si\n0.089172 0.414410 0.677643 Si\n0.992473 0.483211 0.147475 Si\n0.516789 0.007527 0.352525 Si\n0.007527 0.516789 0.852525 Si\n0.483211 0.992473 0.647475 Si\n0.954941 0.396455 0.129888 O\n0.603545 0.045059 0.370112 O\n0.045059 0.603545 0.870112 O\n0.396455 0.954941 0.629888 O\n0.224435 0.315924 0.144347 O\n0.684076 0.775565 0.355653 O\n0.775565 0.684076 0.855653 O\n0.315924 0.224435 0.644347 O\n0.545517 0.440036 0.120848 O\n0.559964 0.454483 0.379152 O\n0.454483 0.559964 0.879152 O\n0.440036 0.545517 0.620848 O\n0.108329 0.351516 0.919318 O\n0.648484 0.891671 0.580682 O\n0.891671 0.648484 0.080682 O\n0.351516 0.108329 0.419318 O\n0.595226 0.004961 0.135299 O\n0.995039 0.404774 0.364701 O\n0.404774 0.995039 0.864701 O\n0.004961 0.595226 0.635299 O\n0.354579 0.780619 0.125563 O\n0.219381 0.645421 0.374437 O\n0.645421 0.219381 0.874437 O\n0.780619 0.354579 0.625563 O\n0.186766 0.729913 0.160414 O\n0.270087 0.813234 0.339586 O\n0.813234 0.270087 0.839586 O\n0.729913 0.186766 0.660414 O\n0.402723 0.978192 0.161804 O\n0.021808 0.597277 0.338196 O\n0.597277 0.021808 0.838196 O\n0.978192 0.402723 0.661804 O\n0.251784 0.063400 0.003706 O\n0.936600 0.748216 0.496294 O\n0.748216 0.936600 0.996294 O\n0.063400 0.251784 0.503706 O\n0.896070 0.584093 0.230983 O\n0.415907 0.103930 0.269017 O\n0.103930 0.415907 0.769017 O\n0.584093 0.896070 0.730983 O\n0.061935 0.122826 0.249161 O\n0.877174 0.938065 0.250839 O\n0.938065 0.877174 0.750839 O\n0.122826 0.061935 0.749161 O\n0.045819 0.220428 0.876643 O\n0.779572 0.954181 0.623357 O\n0.954181 0.779572 0.123357 O\n0.220428 0.045819 0.376643 O\n0.287506 0.714979 0.015504 O\n0.285021 0.712494 0.484496 O\n0.712494 0.285021 0.984496 O\n0.714979 0.287506 0.515504 O\n0.895077 0.231749 0.086473 O\n0.768251 0.104923 0.413527 O\n0.104923 0.768251 0.913527 O\n0.231749 0.895077 0.586473 O\n0.834452 0.073544 0.109410 O\n0.926456 0.165548 0.390590 O\n0.165548 0.926456 0.890590 O\n0.073544 0.834452 0.609410 O\n",
"nsites": 96,
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"elements": [
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"U",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-U",
"density": 3.479628221592783,
"density_atomic": 0.06152108083079578,
"volume": 1560.4407254162709,
"volume_molar": 9.788743433430515,
"formula_full": "Rb8 U4 Si24 O60",
"formula_reduced": "Rb2U(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -787.54321396,
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"updated_at": "2021-11-28T01:38:18.900000Z",
"spacegroup": 15
},
{
"id": "mp-1026499",
"created_at": "2022-09-04T14:47:56.114242Z",
"structure_string": "Mg14 Cr1 Bi1\n1.0\n6.374056 0.005354 0.000000\n-3.182391 5.512063 0.000000\n0.000000 0.000000 10.390448\nMg Cr Bi\n14 1 1\ndirect\n0.166873 0.333436 0.625000 Mg\n0.166600 0.833300 0.625000 Mg\n0.667865 0.332984 0.125000 Mg\n0.666654 0.333457 0.625000 Mg\n0.667865 0.834880 0.125000 Mg\n0.666654 0.833196 0.625000 Mg\n0.333863 0.172750 0.375560 Mg\n0.333863 0.172750 0.874440 Mg\n0.333863 0.661114 0.375560 Mg\n0.333863 0.661114 0.874440 Mg\n0.837177 0.168589 0.372916 Mg\n0.837177 0.168589 0.877084 Mg\n0.828885 0.664443 0.379454 Mg\n0.828885 0.664443 0.870546 Mg\n0.166075 0.333037 0.125000 Cr\n0.163835 0.831917 0.125000 Bi\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-Cr-Mg",
"density": 2.733548449075362,
"density_atomic": 0.04380716006576438,
"volume": 365.2370976794754,
"volume_molar": 13.746932581247938,
"formula_full": "Mg14 Cr1 Bi1",
"formula_reduced": "Mg14CrBi",
"formula_anonymous": "ABC14",
"energy": -35.17580983,
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"spacegroup": 38
},
{
"id": "mp-1182262",
"created_at": "2022-09-04T14:47:56.084333Z",
"structure_string": "Cd8 Cl16 O32\n1.0\n7.166705 0.000000 0.000000\n0.000000 13.228107 0.000000\n0.000000 0.000000 14.649125\nCd Cl O\n8 16 32\ndirect\n0.251455 0.506024 0.183749 Cd\n0.248545 0.493976 0.683749 Cd\n0.748545 0.006024 0.316251 Cd\n0.751455 0.993976 0.816251 Cd\n0.262316 0.520153 0.435012 Cd\n0.237684 0.479847 0.935012 Cd\n0.737684 0.020153 0.064988 Cd\n0.762316 0.979847 0.564988 Cd\n0.011749 0.538008 0.058853 Cl\n0.488251 0.461992 0.558853 Cl\n0.988251 0.038008 0.441147 Cl\n0.511749 0.961992 0.941147 Cl\n0.492727 0.478048 0.058035 Cl\n0.007273 0.521952 0.558035 Cl\n0.507273 0.978048 0.441965 Cl\n0.992727 0.021952 0.941965 Cl\n0.501985 0.498220 0.307372 Cl\n0.998015 0.501780 0.807372 Cl\n0.498015 0.998220 0.192628 Cl\n0.001985 0.001780 0.692628 Cl\n0.025464 0.559857 0.309322 Cl\n0.474536 0.440143 0.809322 Cl\n0.974536 0.059857 0.190678 Cl\n0.525464 0.940143 0.690678 Cl\n0.288594 0.758811 0.166043 O\n0.211406 0.241189 0.666043 O\n0.711406 0.258811 0.333957 O\n0.788594 0.741189 0.833957 O\n0.172447 0.290571 0.133426 O\n0.327553 0.709429 0.633426 O\n0.827553 0.790571 0.366574 O\n0.672447 0.209429 0.866574 O\n0.182827 0.301401 0.400665 O\n0.317173 0.698599 0.900665 O\n0.817173 0.801401 0.099335 O\n0.682827 0.198599 0.599335 O\n0.327996 0.720445 0.482837 O\n0.172004 0.279555 0.982837 O\n0.672004 0.220445 0.017163 O\n0.827996 0.779555 0.517163 O\n0.745715 0.732850 0.143953 O\n0.754285 0.267150 0.643953 O\n0.254285 0.232850 0.356047 O\n0.245715 0.767150 0.856047 O\n0.748472 0.283659 0.250797 O\n0.751528 0.716341 0.750797 O\n0.251528 0.783659 0.249203 O\n0.248472 0.216341 0.749203 O\n0.774966 0.314881 0.398481 O\n0.725034 0.685119 0.898481 O\n0.225034 0.814881 0.101519 O\n0.274966 0.185119 0.601519 O\n0.766880 0.747235 0.439131 O\n0.733120 0.252765 0.939131 O\n0.233120 0.247235 0.060869 O\n0.266880 0.752765 0.560869 O\n",
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"elements": [
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"density": 2.3657014038253865,
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"volume": 1388.7654777614175,
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"formula_full": "Cd8 Cl16 O32",
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"energy": -206.12499335,
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"updated_at": "2021-11-28T01:38:19.272000Z",
"spacegroup": 19
},
{
"id": "mp-1214326",
"created_at": "2022-09-04T14:47:56.122162Z",
"structure_string": "Ca2 H16 C12 S4 N4 O16\n1.0\n7.378804 0.000000 0.000000\n-3.431264 7.420660 0.000000\n-2.425649 -1.608370 11.414059\nCa H C S N O\n2 16 12 4 4 16\ndirect\n0.075781 0.219550 0.926886 Ca\n0.924219 0.780450 0.073114 Ca\n0.330429 0.804703 0.223511 H\n0.669571 0.195297 0.776489 H\n0.570738 0.611595 0.202145 H\n0.429262 0.388405 0.797855 H\n0.369580 0.052176 0.067903 H\n0.630420 0.947824 0.932097 H\n0.297633 0.185817 0.748461 H\n0.702367 0.814183 0.251539 H\n0.262194 0.619293 0.021993 H\n0.737806 0.380707 0.978007 H\n0.733282 0.047659 0.060932 H\n0.266718 0.952341 0.939068 H\n0.170964 0.594949 0.199554 H\n0.829036 0.405051 0.800446 H\n0.722314 0.361343 0.108917 H\n0.277686 0.638657 0.891083 H\n0.472839 0.434787 0.538361 C\n0.527161 0.565213 0.461639 C\n0.635468 0.117449 0.271913 C\n0.364532 0.882551 0.728087 C\n0.784338 0.272936 0.364312 C\n0.215662 0.727064 0.635688 C\n0.304612 0.333346 0.332859 C\n0.695388 0.666654 0.667141 C\n0.175431 0.221342 0.216965 C\n0.824569 0.778658 0.783035 C\n0.012923 0.542155 0.449229 C\n0.987077 0.457845 0.550771 C\n0.293168 0.228587 0.459078 S\n0.706832 0.771413 0.540922 S\n0.191950 0.765889 0.489256 S\n0.808050 0.234111 0.510744 S\n0.432611 0.508273 0.346358 N\n0.567389 0.491727 0.653642 N\n0.100217 0.561502 0.655164 N\n0.899783 0.438498 0.344836 N\n0.178177 0.307500 0.129560 O\n0.821823 0.692500 0.870440 O\n0.454434 0.032833 0.691024 O\n0.545566 0.967167 0.308976 O\n0.236819 0.003246 0.006190 O\n0.763181 0.996754 0.993810 O\n0.311585 0.279500 0.807860 O\n0.688415 0.720500 0.192140 O\n0.754884 0.450145 0.052377 O\n0.245116 0.549855 0.947623 O\n0.201365 0.710275 0.168419 O\n0.798635 0.289725 0.831581 O\n0.077121 0.051539 0.218041 O\n0.922879 0.948461 0.781959 O\n0.610546 0.146512 0.165269 O\n0.389454 0.853488 0.834731 O\n",
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"formula_full": "Ca2 H16 C12 S4 N4 O16",
"formula_reduced": "CaH8C6S2(NO4)2",
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},
{
"id": "mp-1400454",
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"structure_string": "Mg1 Mn4 S8\n1.0\n6.056603 -3.465512 0.000000\n6.056603 3.465512 0.000000\n4.073681 0.000000 5.665452\nMg Mn S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.256026 0.724345 0.256026 S\n0.724345 0.256026 0.256026 S\n0.256026 0.256026 0.724345 S\n0.259481 0.259481 0.259481 S\n0.740519 0.740519 0.740519 S\n0.275655 0.743974 0.743974 S\n0.743974 0.743974 0.275655 S\n0.743974 0.275655 0.743974 S\n",
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],
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"volume": 237.82695442134855,
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"formula_full": "Mg1 Mn4 S8",
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