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{
"id": "mp-569889",
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"structure_string": "Cs2 C6 Se6 N6\n1.0\n10.825943 4.248801 0.000000\n-10.825943 4.248801 0.000000\n0.000000 0.916126 5.712173\nCs C Se N\n2 6 6 6\ndirect\n0.775762 0.224238 0.750000 Cs\n0.224238 0.775762 0.250000 Cs\n0.357186 0.642814 0.750000 C\n0.102079 0.341187 0.182091 C\n0.642814 0.357186 0.250000 C\n0.897921 0.658813 0.817909 C\n0.658813 0.897921 0.317909 C\n0.341187 0.102079 0.682091 C\n0.442018 0.557982 0.750000 Se\n0.133577 0.253881 0.968051 Se\n0.866423 0.746119 0.031949 Se\n0.746119 0.866423 0.531949 Se\n0.557982 0.442018 0.250000 Se\n0.253881 0.133577 0.468051 Se\n0.397249 0.078069 0.813659 N\n0.602751 0.921931 0.186341 N\n0.302960 0.697040 0.750000 N\n0.078069 0.397249 0.313659 N\n0.697040 0.302960 0.250000 N\n0.921931 0.602751 0.686341 N\n",
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{
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"structure_string": "Ho1 Cd2\n1.0\n2.484401 -4.303108 0.000000\n2.484401 4.303108 0.000000\n0.000000 0.000000 3.439276\nHo Cd\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.333333 0.666667 0.500000 Cd\n0.666667 0.333333 0.500000 Cd\n",
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{
"id": "mp-1198887",
"created_at": "2022-09-04T14:48:27.818097Z",
"structure_string": "Cs6 Te26 Mo24\n1.0\n18.176503 -5.253490 0.000000\n18.176503 5.253490 0.000000\n16.658105 0.000000 8.971730\nCs Te Mo\n6 26 24\ndirect\n0.266016 0.266016 0.266016 Cs\n0.733984 0.733984 0.733984 Cs\n0.354987 0.354987 0.354987 Cs\n0.645013 0.645013 0.645013 Cs\n0.443449 0.443449 0.443449 Cs\n0.556551 0.556551 0.556551 Cs\n0.442066 0.183486 0.822282 Te\n0.183486 0.822282 0.442066 Te\n0.822282 0.442066 0.183486 Te\n0.557934 0.816514 0.177718 Te\n0.816514 0.177718 0.557934 Te\n0.177718 0.557934 0.816514 Te\n0.431765 0.819213 0.074050 Te\n0.819213 0.074050 0.431765 Te\n0.074050 0.431765 0.819213 Te\n0.568235 0.180787 0.925950 Te\n0.180787 0.925950 0.568235 Te\n0.925950 0.568235 0.180787 Te\n0.352869 0.105102 0.735201 Te\n0.105102 0.735201 0.352869 Te\n0.735201 0.352869 0.105102 Te\n0.647131 0.894898 0.264799 Te\n0.894898 0.264799 0.647131 Te\n0.264799 0.647131 0.894898 Te\n0.351230 0.734841 0.979352 Te\n0.734841 0.979352 0.351230 Te\n0.979352 0.351230 0.734841 Te\n0.648770 0.265159 0.020648 Te\n0.265159 0.020648 0.648770 Te\n0.020648 0.648770 0.265159 Te\n0.193170 0.193170 0.193170 Te\n0.806830 0.806830 0.806830 Te\n0.305378 0.014422 0.133261 Mo\n0.014422 0.133261 0.305378 Mo\n0.133261 0.305378 0.014422 Mo\n0.694622 0.985578 0.866739 Mo\n0.985578 0.866739 0.694622 Mo\n0.866739 0.694622 0.985578 Mo\n0.248439 0.123253 0.952360 Mo\n0.123253 0.952360 0.248439 Mo\n0.952360 0.248439 0.123253 Mo\n0.751561 0.876747 0.047640 Mo\n0.876747 0.047640 0.751561 Mo\n0.047640 0.751561 0.876747 Mo\n0.219684 0.928908 0.046629 Mo\n0.928908 0.046629 0.219684 Mo\n0.046629 0.219684 0.928908 Mo\n0.780316 0.071092 0.953371 Mo\n0.071092 0.953371 0.780316 Mo\n0.953371 0.780316 0.071092 Mo\n0.157158 0.040903 0.865783 Mo\n0.040903 0.865783 0.157158 Mo\n0.865783 0.157158 0.040903 Mo\n0.842842 0.959097 0.134217 Mo\n0.959097 0.134217 0.842842 Mo\n0.134217 0.842842 0.959097 Mo\n",
"nsites": 56,
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"volume": 1713.4223724792714,
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"formula_full": "Cs6 Te26 Mo24",
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"energy": -372.93110429,
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"spacegroup": 148
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{
"id": "mp-754678",
"created_at": "2022-09-04T14:48:30.580968Z",
"structure_string": "Ba1 Ta1 O3\n1.0\n4.130846 0.000000 0.000000\n0.000000 4.130846 0.000000\n0.000000 0.000000 4.130846\nBa Ta O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ta\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Ba1 Ta1 O3",
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},
{
"id": "mp-1193092",
"created_at": "2022-09-04T14:48:27.786484Z",
"structure_string": "Er2 Be26\n1.0\n0.000000 5.070042 5.070042\n5.070042 0.000000 5.070042\n5.070042 5.070042 0.000000\nEr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.791177 0.562892 0.208823 Be\n0.208823 0.437108 0.791177 Be\n0.562892 0.791177 0.437108 Be\n0.437108 0.208823 0.562892 Be\n0.291177 0.937108 0.708823 Be\n0.708823 0.062892 0.291177 Be\n0.937108 0.291177 0.062892 Be\n0.062892 0.708823 0.937108 Be\n0.208823 0.791177 0.562892 Be\n0.791177 0.208823 0.437108 Be\n0.437108 0.562892 0.791177 Be\n0.562892 0.437108 0.208823 Be\n0.708823 0.291177 0.937108 Be\n0.291177 0.708823 0.062892 Be\n0.062892 0.937108 0.291177 Be\n0.937108 0.062892 0.708823 Be\n0.562892 0.208823 0.791177 Be\n0.437108 0.791177 0.208823 Be\n0.791177 0.437108 0.562892 Be\n0.208823 0.562892 0.437108 Be\n0.937108 0.708823 0.291177 Be\n0.062892 0.291177 0.708823 Be\n0.291177 0.062892 0.937108 Be\n0.708823 0.937108 0.062892 Be\n",
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"volume": 260.65416368846104,
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"spacegroup": 226
},
{
"id": "mp-1221936",
"created_at": "2022-09-04T14:48:27.803226Z",
"structure_string": "Mg1 Mn1 Te2\n1.0\n4.552757 0.000000 0.000000\n0.000000 4.552757 0.000000\n0.000000 0.000000 6.411514\nMg Mn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.259046 Te\n0.500000 0.000000 0.740954 Te\n",
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{
"id": "mp-12595",
"created_at": "2022-09-04T14:48:27.811003Z",
"structure_string": "Mo2 Rh2\n1.0\n2.761992 0.000000 0.000000\n0.000000 4.447731 0.000000\n0.000000 0.000000 4.847858\nMo Rh\n2 2\ndirect\n0.000000 0.750000 0.170935 Mo\n0.000000 0.250000 0.829065 Mo\n0.500000 0.750000 0.673804 Rh\n0.500000 0.250000 0.326196 Rh\n",
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{
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"structure_string": "Ba6 Al3 Ni6 F33\n1.0\n3.695198 -6.400271 0.000000\n3.695198 6.400271 0.000000\n0.000000 0.000000 14.224274\nBa Al Ni F\n6 3 6 33\ndirect\n0.873545 0.859073 0.667104 Ba\n0.512930 0.170752 0.800535 Ba\n0.985527 0.126455 0.000437 Ba\n0.829248 0.342178 0.467202 Ba\n0.657822 0.487070 0.133869 Ba\n0.140927 0.014473 0.333770 Ba\n0.501219 0.675480 0.874382 Al\n0.174261 0.498781 0.207715 Al\n0.324520 0.825739 0.541048 Al\n0.982994 0.663571 0.884848 Ni\n0.137541 0.437124 0.719027 Ni\n0.562876 0.700417 0.385694 Ni\n0.680577 0.017006 0.218181 Ni\n0.299583 0.862459 0.052361 Ni\n0.336429 0.319423 0.551515 Ni\n0.000663 0.749666 0.020396 F\n0.844159 0.370398 0.926286 F\n0.749003 0.999337 0.353729 F\n0.411768 0.091531 0.495916 F\n0.863637 0.908269 0.177735 F\n0.248441 0.300674 0.187785 F\n0.908469 0.320237 0.162583 F\n0.699326 0.947767 0.854452 F\n0.044631 0.136363 0.511069 F\n0.592955 0.000437 0.086538 F\n0.679763 0.588232 0.829249 F\n0.250334 0.250997 0.687063 F\n0.603603 0.683350 0.987580 F\n0.360068 0.147789 0.019915 F\n0.079747 0.396397 0.320913 F\n0.629602 0.473761 0.592953 F\n0.321002 0.777165 0.912578 F\n0.407482 0.407045 0.419871 F\n0.324964 0.748538 0.418540 F\n0.316650 0.920253 0.654246 F\n0.423574 0.675036 0.751873 F\n0.852211 0.212279 0.686582 F\n0.787721 0.639932 0.353248 F\n0.456164 0.678998 0.245911 F\n0.999563 0.592518 0.753205 F\n0.091731 0.955369 0.844402 F\n0.526239 0.155841 0.259620 F\n0.280966 0.410659 0.878805 F\n0.129693 0.719034 0.212139 F\n0.251462 0.576426 0.085206 F\n0.052233 0.751559 0.521119 F\n0.222835 0.543836 0.579244 F\n0.589341 0.870307 0.545472 F\n",
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{
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"structure_string": "Mg8 Si12\n1.0\n2.083212 5.702775 0.000000\n-2.083212 5.702775 0.000000\n0.000000 2.249573 15.544066\nMg Si\n8 12\ndirect\n0.138204 0.138204 0.507672 Mg\n0.362421 0.362421 0.999772 Mg\n0.895840 0.895840 0.689186 Mg\n0.520483 0.520483 0.801500 Mg\n0.637579 0.637579 0.000228 Mg\n0.861796 0.861796 0.492328 Mg\n0.479517 0.479517 0.198500 Mg\n0.104160 0.104160 0.310814 Mg\n0.148643 0.148643 0.708217 Si\n0.834282 0.834282 0.868046 Si\n0.678103 0.678103 0.624598 Si\n0.232185 0.232185 0.838688 Si\n0.980381 0.980381 0.078243 Si\n0.520503 0.520503 0.420280 Si\n0.767815 0.767815 0.161312 Si\n0.851357 0.851357 0.291783 Si\n0.165718 0.165718 0.131954 Si\n0.321897 0.321897 0.375402 Si\n0.479497 0.479497 0.579720 Si\n0.019619 0.019619 0.921757 Si\n",
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{
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"structure_string": "Ba2 Pr4 Zn2 S10\n1.0\n-3.980319 3.980319 6.872709\n3.980319 -3.980319 6.872709\n3.980319 3.980319 -6.872709\nBa Pr Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.337767 0.162233 0.500000 Pr\n0.162233 0.662233 0.824466 Pr\n0.837767 0.337767 0.175534 Pr\n0.662233 0.837767 0.500000 Pr\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.485504 0.985504 0.202647 S\n0.217143 0.717143 0.202647 S\n0.514496 0.014496 0.797353 S\n0.014496 0.217143 0.500000 S\n0.717143 0.514496 0.500000 S\n0.985504 0.782857 0.500000 S\n0.282857 0.485504 0.500000 S\n0.782857 0.282857 0.797353 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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"structure_string": "K1 Sm1 Te2\n1.0\n8.368734 -2.287821 0.000000\n8.368734 2.287821 0.000000\n7.743296 0.000000 3.912953\nK Sm Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Sm\n0.237378 0.237378 0.237378 Te\n0.762622 0.762622 0.762622 Te\n",
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"Sm",
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],
"chemical_system": "K-Sm-Te",
"density": 4.927868015789076,
"density_atomic": 0.026695837993388823,
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"volume_molar": 22.55835071179025,
"formula_full": "K1 Sm1 Te2",
"formula_reduced": "KSmTe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:28.782000Z",
"spacegroup": 166
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{
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"formula_full": "Eu3 Zr1",
"formula_reduced": "Eu3Zr",
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"updated_at": "2021-11-28T01:39:48.430000Z",
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}