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{
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{
"id": "mp-754034",
"created_at": "2022-09-04T14:39:14.600122Z",
"structure_string": "Li4 Tl2 P2 C2 O14\n1.0\n6.711805 0.000000 0.000000\n0.000000 5.080108 0.000000\n0.000000 0.436130 8.991557\nLi Tl P C O\n4 2 2 2 14\ndirect\n0.995714 0.793795 0.797102 Li\n0.504286 0.793795 0.797102 Li\n0.495714 0.206205 0.202898 Li\n0.004286 0.206205 0.202898 Li\n0.250000 0.246858 0.634215 Tl\n0.750000 0.753142 0.365785 Tl\n0.750000 0.263921 0.590133 P\n0.250000 0.736079 0.409867 P\n0.250000 0.259876 0.940123 C\n0.750000 0.740124 0.059877 C\n0.750000 0.709113 0.920142 O\n0.250000 0.028954 0.882126 O\n0.250000 0.470234 0.845297 O\n0.932153 0.144074 0.673727 O\n0.567847 0.144074 0.673727 O\n0.250000 0.798377 0.577728 O\n0.750000 0.573391 0.594907 O\n0.250000 0.426609 0.405093 O\n0.750000 0.201623 0.422272 O\n0.432153 0.855926 0.326273 O\n0.067847 0.855926 0.326273 O\n0.750000 0.529766 0.154703 O\n0.750000 0.971046 0.117874 O\n0.250000 0.290887 0.079858 O\n",
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"spacegroup": 11
},
{
"id": "mp-759686",
"created_at": "2022-09-04T14:39:14.600413Z",
"structure_string": "Be4 Al4 Si4 H4 O20\n1.0\n14.494037 0.000000 0.000000\n0.000000 4.678724 0.000000\n0.000000 0.864509 4.750562\nBe Al Si H O\n4 4 4 4 20\ndirect\n0.300899 0.542725 0.175055 Be\n0.800899 0.457275 0.324945 Be\n0.199101 0.542725 0.675055 Be\n0.699101 0.457275 0.824945 Be\n0.444746 0.041831 0.249409 Al\n0.944746 0.958169 0.250591 Al\n0.055254 0.041831 0.749409 Al\n0.555254 0.958169 0.750591 Al\n0.100458 0.462500 0.177217 Si\n0.600458 0.537500 0.322783 Si\n0.399542 0.462500 0.677217 Si\n0.899542 0.537500 0.822783 Si\n0.294886 0.014050 0.032622 H\n0.794886 0.985950 0.467378 H\n0.205114 0.014050 0.532622 H\n0.705114 0.985950 0.967378 H\n0.876019 0.653805 0.119836 O\n0.052341 0.786641 0.100267 O\n0.700124 0.526089 0.155230 O\n0.533029 0.765281 0.117529 O\n0.332155 0.876263 0.161891 O\n0.832155 0.123737 0.338109 O\n0.033029 0.234719 0.382471 O\n0.200124 0.473911 0.344770 O\n0.552341 0.213359 0.399733 O\n0.376019 0.346195 0.380164 O\n0.623981 0.653805 0.619836 O\n0.447659 0.786641 0.600267 O\n0.799876 0.526089 0.655230 O\n0.966971 0.765281 0.617529 O\n0.167845 0.876263 0.661891 O\n0.667845 0.123737 0.838109 O\n0.466971 0.234719 0.882471 O\n0.299876 0.473911 0.844770 O\n0.947659 0.213359 0.899733 O\n0.123981 0.346195 0.880164 O\n",
"nsites": 36,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Be-H-O-Si",
"density": 2.9913505314361113,
"density_atomic": 0.11174824670785594,
"volume": 322.1527053942511,
"volume_molar": 5.389024828052754,
"formula_full": "Be4 Al4 Si4 H4 O20",
"formula_reduced": "BeAlSiHO5",
"formula_anonymous": "ABCDE5",
"energy": -270.35629769,
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"updated_at": "2021-11-28T01:34:32.755000Z",
"spacegroup": 14
},
{
"id": "mp-18845",
"created_at": "2022-09-04T14:39:14.604665Z",
"structure_string": "Ba4 Fe2 W2 O12\n1.0\n5.076679 0.072349 2.875555\n-3.419984 4.840287 5.917606\n-1.764367 -4.761986 2.876055\nBa Fe W O\n4 2 2 12\ndirect\n0.000041 0.249958 0.499999 Ba\n0.500002 0.749964 0.999959 Ba\n0.499999 0.250038 0.000040 Ba\n0.999958 0.750041 0.500001 Ba\n0.499998 0.000000 0.499998 Fe\n0.000003 0.499994 0.000007 Fe\n0.999997 0.000001 0.000002 W\n0.499999 0.500002 0.499999 W\n0.265989 0.500006 0.733820 O\n0.766139 0.000005 0.233905 O\n0.242190 0.999962 0.242296 O\n0.742387 0.500000 0.742154 O\n0.257609 0.500003 0.257844 O\n0.757812 0.000038 0.757707 O\n0.233862 0.999995 0.766088 O\n0.734013 0.499997 0.266177 O\n0.000007 0.233983 0.000001 O\n0.499969 0.733925 0.499956 O\n0.999991 0.766016 0.000003 O\n0.500035 0.266074 0.500044 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
"chemical_system": "Ba-Fe-O-W",
"density": 7.1103017348821735,
"density_atomic": 0.07015689718854594,
"volume": 285.07532119401185,
"volume_molar": 8.583818557162754,
"formula_full": "Ba4 Fe2 W2 O12",
"formula_reduced": "Ba2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -162.71115272999998,
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"updated_at": "2021-11-28T01:34:43.762000Z",
"spacegroup": 225
},
{
"id": "mp-1226591",
"created_at": "2022-09-04T14:39:14.607074Z",
"structure_string": "Ce1 U1 Zn17\n1.0\n5.140172 -4.492202 0.000000\n5.140172 4.492202 0.000000\n1.214256 0.000000 6.717650\nCe U Zn\n1 1 17\ndirect\n0.664382 0.664382 0.664382 Ce\n0.334912 0.334912 0.334912 U\n0.702238 0.296805 0.000979 Zn\n0.000979 0.702238 0.296805 Zn\n0.296805 0.000979 0.702238 Zn\n0.000979 0.296805 0.702238 Zn\n0.702238 0.000979 0.296805 Zn\n0.296805 0.702238 0.000979 Zn\n0.351166 0.840721 0.351166 Zn\n0.351166 0.351166 0.840721 Zn\n0.840721 0.351166 0.351166 Zn\n0.646706 0.161288 0.646706 Zn\n0.646706 0.646706 0.161288 Zn\n0.161288 0.646706 0.646706 Zn\n0.000914 0.000914 0.499211 Zn\n0.499211 0.000914 0.000914 Zn\n0.000914 0.499211 0.000914 Zn\n0.899567 0.899567 0.899567 Zn\n0.102303 0.102303 0.102303 Zn\n",
"nsites": 19,
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"elements": [
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"U",
"Zn"
],
"chemical_system": "Ce-U-Zn",
"density": 7.975898273975551,
"density_atomic": 0.06124481176465055,
"volume": 310.2303599693072,
"volume_molar": 9.832899451371775,
"formula_full": "Ce1 U1 Zn17",
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"formula_anonymous": "ABC17",
"energy": -41.47885274,
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"updated_at": "2021-11-28T01:34:35.871000Z",
"spacegroup": 160
},
{
"id": "mp-728690",
"created_at": "2022-09-04T14:39:14.613480Z",
"structure_string": "Si32 B4 N4 O72\n1.0\n13.190895 0.000000 0.000000\n0.000000 12.489854 0.000000\n0.000000 5.244205 12.069918\nSi B N O\n32 4 4 72\ndirect\n0.622769 0.112479 0.205892 Si\n0.122769 0.887521 0.294108 Si\n0.377231 0.887521 0.794108 Si\n0.877231 0.112479 0.705892 Si\n0.623429 0.316303 0.429780 Si\n0.123429 0.683697 0.070220 Si\n0.376571 0.683697 0.570220 Si\n0.876571 0.316303 0.929780 Si\n0.692817 0.060991 0.580833 Si\n0.192817 0.939009 0.919167 Si\n0.307183 0.939009 0.419167 Si\n0.807183 0.060991 0.080833 Si\n0.754188 0.490099 0.502596 Si\n0.254188 0.509901 0.997404 Si\n0.245812 0.509901 0.497404 Si\n0.745812 0.490099 0.002596 Si\n0.394480 0.089487 0.198491 Si\n0.894480 0.910513 0.301509 Si\n0.605520 0.910513 0.801509 Si\n0.105520 0.089487 0.698491 Si\n0.384249 0.336673 0.203593 Si\n0.884249 0.663327 0.296407 Si\n0.615751 0.663327 0.796407 Si\n0.115751 0.336673 0.703593 Si\n0.383638 0.326351 0.448743 Si\n0.883638 0.673649 0.051257 Si\n0.616362 0.673649 0.551257 Si\n0.116362 0.326351 0.948743 Si\n0.294668 0.073987 0.570400 Si\n0.794668 0.926013 0.929600 Si\n0.705332 0.926013 0.429600 Si\n0.205332 0.073987 0.070400 Si\n0.612951 0.353808 0.192744 B\n0.112951 0.646192 0.307256 B\n0.387049 0.646192 0.807256 B\n0.887049 0.353808 0.692744 B\n0.479914 0.263845 0.836171 N\n0.979914 0.736155 0.663829 N\n0.520086 0.736155 0.163829 N\n0.020086 0.263845 0.336171 N\n0.633082 0.016135 0.333162 O\n0.133082 0.983865 0.166838 O\n0.366918 0.983865 0.666838 O\n0.866918 0.016135 0.833162 O\n0.510697 0.105117 0.156960 O\n0.010697 0.894883 0.343040 O\n0.489303 0.894883 0.843040 O\n0.989303 0.105117 0.656960 O\n0.697837 0.077377 0.127100 O\n0.197837 0.922623 0.372900 O\n0.302163 0.922623 0.872900 O\n0.802163 0.077377 0.627100 O\n0.649104 0.240784 0.200695 O\n0.149104 0.759216 0.299305 O\n0.350896 0.759216 0.799305 O\n0.850896 0.240784 0.700695 O\n0.632443 0.370807 0.295371 O\n0.132443 0.629193 0.204629 O\n0.367557 0.629193 0.704629 O\n0.867557 0.370807 0.795371 O\n0.664585 0.446208 0.102250 O\n0.164585 0.553792 0.397750 O\n0.335415 0.553792 0.897750 O\n0.835415 0.446208 0.602250 O\n0.502817 0.366623 0.174664 O\n0.002817 0.633377 0.325336 O\n0.497183 0.633377 0.825336 O\n0.997183 0.366623 0.674664 O\n0.505974 0.324465 0.465201 O\n0.005974 0.675535 0.034799 O\n0.494026 0.675535 0.534799 O\n0.994026 0.324465 0.965201 O\n0.697441 0.385444 0.481083 O\n0.197441 0.614556 0.018917 O\n0.302559 0.614556 0.518917 O\n0.802559 0.385444 0.981083 O\n0.656408 0.179446 0.480583 O\n0.156408 0.820554 0.019417 O\n0.343592 0.820554 0.519417 O\n0.843592 0.179446 0.980583 O\n0.700228 0.955577 0.538398 O\n0.200228 0.044423 0.961602 O\n0.299772 0.044423 0.461602 O\n0.799772 0.955577 0.038398 O\n0.611264 0.021219 0.682154 O\n0.111264 0.978781 0.817846 O\n0.388736 0.978781 0.317846 O\n0.888736 0.021219 0.182154 O\n0.814424 0.568128 0.389644 O\n0.314424 0.431872 0.110356 O\n0.185576 0.431872 0.610356 O\n0.685576 0.568128 0.889644 O\n0.664735 0.565543 0.529387 O\n0.164735 0.434457 0.970613 O\n0.335265 0.434457 0.470613 O\n0.835265 0.565543 0.029387 O\n0.354797 0.208267 0.208142 O\n0.854797 0.791733 0.291858 O\n0.645203 0.791733 0.791858 O\n0.145203 0.208267 0.708142 O\n0.322993 0.063822 0.110109 O\n0.822993 0.936178 0.389891 O\n0.677007 0.936178 0.889891 O\n0.177007 0.063822 0.610109 O\n0.358147 0.339338 0.323457 O\n0.858147 0.660662 0.176543 O\n0.641853 0.660662 0.676543 O\n0.141853 0.339338 0.823457 O\n0.335674 0.206008 0.538820 O\n0.835674 0.793992 0.961180 O\n0.664326 0.793992 0.461180 O\n0.164326 0.206008 0.038820 O\n",
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],
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"volume": 1988.547387146593,
"volume_molar": 10.69224310118482,
"formula_full": "Si32 B4 N4 O72",
"formula_reduced": "Si8BNO18",
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"energy": -904.21412864,
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"spacegroup": 14
},
{
"id": "mp-10455",
"created_at": "2022-09-04T14:39:14.615629Z",
"structure_string": "Y2 Ti2 Ge2\n1.0\n-2.030205 2.030205 7.737273\n2.030205 -2.030205 7.737273\n2.030205 2.030205 -7.737273\nY Ti Ge\n2 2 2\ndirect\n0.674139 0.674139 0.000000 Y\n0.325861 0.325861 0.000000 Y\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.122421 0.122421 0.000000 Ge\n0.877579 0.877579 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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"Ti",
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],
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"density": 5.451985880657122,
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"volume": 127.5638734527072,
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"formula_full": "Y2 Ti2 Ge2",
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"updated_at": "2021-11-28T01:34:36.655000Z",
"spacegroup": 139
},
{
"id": "mp-772274",
"created_at": "2022-09-04T14:39:14.631698Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.540914 0.000000 0.000000\n0.000000 8.535982 0.000000\n0.000000 0.722333 10.068165\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001307 0.256806 0.878315 Na\n0.501307 0.743194 0.121685 Na\n0.255996 0.086294 0.623182 Li\n0.250168 0.092302 0.128994 Li\n0.019800 0.272447 0.375358 Li\n0.473338 0.275368 0.371700 Li\n0.480030 0.275738 0.873325 Li\n0.519800 0.727553 0.624642 Li\n0.973338 0.724632 0.628300 Li\n0.980030 0.724262 0.126675 Li\n0.755996 0.913706 0.376818 Li\n0.750168 0.907698 0.871006 Li\n0.745722 0.338168 0.640874 Fe\n0.748707 0.340216 0.146861 Fe\n0.245722 0.661832 0.359126 Fe\n0.248707 0.659784 0.853139 Fe\n0.250937 0.409469 0.603167 P\n0.248206 0.410246 0.109230 P\n0.750937 0.590531 0.396833 P\n0.748206 0.589754 0.890770 P\n0.750465 0.034577 0.606430 C\n0.756877 0.039920 0.105157 C\n0.250465 0.965423 0.393570 C\n0.256877 0.960080 0.894843 C\n0.247792 0.112204 0.419189 O\n0.280750 0.102505 0.928101 O\n0.756549 0.076990 0.727930 O\n0.752161 0.074896 0.228509 O\n0.746546 0.142742 0.507824 O\n0.736512 0.153141 0.011389 O\n0.059346 0.312312 0.648846 O\n0.432513 0.303755 0.656066 O\n0.063903 0.299879 0.149435 O\n0.435550 0.316900 0.169414 O\n0.255668 0.427684 0.447841 O\n0.757159 0.424404 0.343766 O\n0.269407 0.431041 0.955099 O\n0.724587 0.426450 0.835520 O\n0.257159 0.575596 0.656234 O\n0.755668 0.572316 0.552159 O\n0.224587 0.573550 0.164480 O\n0.769407 0.568959 0.044901 O\n0.559346 0.687688 0.351154 O\n0.932513 0.696245 0.343934 O\n0.563903 0.700121 0.850565 O\n0.935550 0.683100 0.830586 O\n0.246546 0.857258 0.492176 O\n0.236512 0.846859 0.988611 O\n0.256549 0.923010 0.272070 O\n0.252161 0.925104 0.771491 O\n0.747792 0.887796 0.580811 O\n0.780750 0.897495 0.071899 O\n",
"nsites": 52,
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"elements": [
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"density": 2.831948208218208,
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"volume": 562.1371065843609,
"volume_molar": 6.510132273596432,
"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
"formula_reduced": "NaLi5Fe2P2(CO7)2",
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"energy": -373.60427155,
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"updated_at": "2021-11-28T01:34:25.071000Z",
"spacegroup": 4
},
{
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{
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