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{
"id": "mp-571443",
"created_at": "2022-09-04T14:44:57.442262Z",
"structure_string": "Sr1 Mg1 In3\n1.0\n-2.367969 2.367969 6.434591\n2.367969 -2.367969 6.434591\n2.367969 2.367969 -6.434591\nSr Mg In\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Mg\n0.389066 0.389066 0.000000 In\n0.610934 0.610934 0.000000 In\n0.750000 0.250000 0.500000 In\n",
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"elements": [
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{
"id": "mp-756376",
"created_at": "2022-09-04T14:44:21.164441Z",
"structure_string": "Li3 Nb4 Zn1 O12\n1.0\n5.242938 0.000000 0.000000\n-0.007643 5.608347 0.000000\n-0.009993 -0.709770 7.647022\nLi Nb Zn O\n3 4 1 12\ndirect\n0.500096 0.943190 0.779838 Li\n0.501184 0.943985 0.277604 Li\n0.999609 0.439712 0.780369 Li\n0.502520 0.506671 0.988864 Nb\n0.498877 0.519855 0.498236 Nb\n0.998723 0.019336 0.495800 Nb\n0.004912 0.001629 0.990518 Nb\n0.998339 0.445111 0.274882 Zn\n0.816767 0.343368 0.543531 O\n0.631832 0.537495 0.236075 O\n0.681541 0.842650 0.542823 O\n0.877966 0.041967 0.236273 O\n0.804799 0.720449 0.919103 O\n0.319805 0.846888 0.043040 O\n0.693451 0.222305 0.918549 O\n0.125735 0.038381 0.737945 O\n0.176435 0.352773 0.046615 O\n0.374464 0.537871 0.738026 O\n0.304234 0.221092 0.418659 O\n0.188710 0.714178 0.413800 O\n",
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"elements": [
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"O"
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"formula_full": "Li3 Nb4 Zn1 O12",
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"updated_at": "2021-11-28T01:36:25.187000Z",
"spacegroup": 1
},
{
"id": "mp-567580",
"created_at": "2022-09-04T14:44:21.166501Z",
"structure_string": "Pa1 C1\n1.0\n0.000000 2.537168 2.537168\n2.537168 0.000000 2.537168\n2.537168 2.537168 0.000000\nPa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"elements": [
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"density": 12.355517508321359,
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"volume": 32.664624595587206,
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"formula_full": "Pa1 C1",
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"formula_anonymous": "AB",
"energy": -19.62712023,
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"total_magnetization": 0.0039372,
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"updated_at": "2021-11-28T01:36:33.714000Z",
"spacegroup": 225
},
{
"id": "mp-1046237",
"created_at": "2022-09-04T14:44:21.172540Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n1.742300 8.346683 0.000000\n-1.742300 8.346683 0.000000\n0.000000 6.263546 8.524754\nCa Bi O\n1 4 8\ndirect\n0.330303 0.330303 0.202278 Ca\n0.642890 0.642890 0.559270 Bi\n0.130666 0.130666 0.203542 Bi\n0.850982 0.850982 0.849805 Bi\n0.354786 0.354786 0.503799 Bi\n0.874085 0.874085 0.625688 O\n0.452612 0.452612 0.785738 O\n0.528100 0.528100 0.272458 O\n0.160004 0.160004 0.386475 O\n0.189889 0.189889 0.643964 O\n0.798261 0.798261 0.090450 O\n0.818297 0.818297 0.367816 O\n0.249048 0.249048 0.917510 O\n",
"nsites": 13,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Ca-O",
"density": 6.724064235291206,
"density_atomic": 0.05243178521806958,
"volume": 247.94120486135589,
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"formula_full": "Ca1 Bi4 O8",
"formula_reduced": "Ca(BiO2)4",
"formula_anonymous": "AB4C8",
"energy": -79.71534328,
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"updated_at": "2021-11-28T01:36:44.244000Z",
"spacegroup": 8
},
{
"id": "mp-755762",
"created_at": "2022-09-04T14:44:21.175288Z",
"structure_string": "Li3 Ti3 Cr1 O8\n1.0\n10.490496 0.018101 0.018115\n8.817935 5.683114 0.018144\n14.064938 4.152977 2.547342\nLi Ti Cr O\n3 3 1 8\ndirect\n0.999987 0.500122 0.499926 Li\n0.499961 0.000138 0.499928 Li\n0.500021 0.500173 0.499866 Li\n0.000025 0.500038 0.999959 Ti\n0.499999 0.000047 0.999938 Ti\n0.499975 0.500022 0.999972 Ti\n0.000001 0.999546 0.000342 Cr\n0.000574 0.000715 0.253909 O\n0.000171 0.505856 0.256205 O\n0.506051 0.000168 0.256069 O\n0.999413 0.999500 0.745935 O\n0.494553 0.494595 0.267720 O\n0.999865 0.493975 0.743921 O\n0.494234 0.999894 0.743714 O\n0.505170 0.505212 0.732597 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.8155107630988647,
"density_atomic": 0.10007196062987152,
"volume": 149.89213667432128,
"volume_molar": 6.017810305799474,
"formula_full": "Li3 Ti3 Cr1 O8",
"formula_reduced": "Li3Ti3CrO8",
"formula_anonymous": "AB3C3D8",
"energy": -122.10197567,
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"updated_at": "2021-11-28T01:36:38.200000Z",
"spacegroup": 166
},
{
"id": "mp-759211",
"created_at": "2022-09-04T14:44:21.177399Z",
"structure_string": "La4 H44 S12 N12 O46\n1.0\n4.709515 10.359593 0.000000\n-4.709515 10.359593 0.000000\n0.000000 6.162427 12.876064\nLa H S N O\n4 44 12 12 46\ndirect\n0.804909 0.740287 0.391007 La\n0.740287 0.804909 0.891007 La\n0.259713 0.195091 0.108993 La\n0.195091 0.259713 0.608993 La\n0.524000 0.353807 0.404164 H\n0.103435 0.028285 0.263895 H\n0.478222 0.694467 0.237210 H\n0.552540 0.234513 0.343863 H\n0.837247 0.106327 0.306634 H\n0.893673 0.162753 0.193366 H\n0.765487 0.447460 0.156137 H\n0.025263 0.157568 0.475160 H\n0.305533 0.521778 0.262790 H\n0.971715 0.896565 0.236105 H\n0.847652 0.207232 0.478378 H\n0.529044 0.063644 0.285019 H\n0.646193 0.476000 0.095836 H\n0.679052 0.044769 0.204900 H\n0.036874 0.762403 0.176910 H\n0.328654 0.462888 0.161157 H\n0.537112 0.671346 0.338843 H\n0.237597 0.963126 0.323090 H\n0.955231 0.320948 0.295100 H\n0.157568 0.025263 0.975160 H\n0.936356 0.470956 0.214981 H\n0.792768 0.152348 0.021622 H\n0.207232 0.847652 0.978378 H\n0.063644 0.529044 0.785019 H\n0.842432 0.974737 0.024840 H\n0.044769 0.679052 0.704900 H\n0.762403 0.036874 0.676910 H\n0.462888 0.328654 0.661157 H\n0.671346 0.537112 0.838843 H\n0.963126 0.237597 0.823090 H\n0.320948 0.955231 0.795100 H\n0.353807 0.524000 0.904164 H\n0.470956 0.936356 0.714981 H\n0.152348 0.792768 0.521622 H\n0.028285 0.103435 0.763895 H\n0.694467 0.478222 0.737210 H\n0.974737 0.842432 0.524840 H\n0.234513 0.552540 0.843863 H\n0.106327 0.837247 0.806634 H\n0.162753 0.893673 0.693366 H\n0.447460 0.765487 0.656137 H\n0.521778 0.305533 0.762790 H\n0.896565 0.971715 0.736105 H\n0.476000 0.646193 0.595836 H\n0.639530 0.104334 0.493910 S\n0.174424 0.609973 0.477255 S\n0.226185 0.367405 0.310639 S\n0.390027 0.825576 0.022745 S\n0.895666 0.360470 0.006090 S\n0.632595 0.773815 0.189361 S\n0.367405 0.226185 0.810639 S\n0.104334 0.639530 0.993910 S\n0.609973 0.174424 0.977255 S\n0.773815 0.632595 0.689361 S\n0.825576 0.390027 0.522745 S\n0.360470 0.895666 0.506090 S\n0.569679 0.664205 0.262332 N\n0.601717 0.242627 0.386089 N\n0.914941 0.247912 0.456538 N\n0.757373 0.398283 0.113911 N\n0.335795 0.430321 0.237668 N\n0.247912 0.914941 0.956538 N\n0.752088 0.085059 0.043462 N\n0.664205 0.569679 0.762332 N\n0.242627 0.601717 0.886089 N\n0.085059 0.752088 0.543462 N\n0.398283 0.757373 0.613911 N\n0.430321 0.335795 0.737668 N\n0.763092 0.953923 0.455486 O\n0.041611 0.631451 0.459651 O\n0.280267 0.626984 0.383364 O\n0.191751 0.029201 0.260080 O\n0.269070 0.304670 0.412614 O\n0.931512 0.068488 0.250000 O\n0.502990 0.887364 0.443121 O\n0.737553 0.542421 0.450513 O\n0.300142 0.863436 0.452424 O\n0.054958 0.495088 0.313578 O\n0.636077 0.028226 0.280244 O\n0.970799 0.808249 0.239920 O\n0.373016 0.719733 0.116636 O\n0.368549 0.958389 0.040349 O\n0.046077 0.236908 0.044514 O\n0.281500 0.241390 0.262634 O\n0.304670 0.269070 0.912614 O\n0.758610 0.718500 0.237366 O\n0.887364 0.502990 0.943121 O\n0.542421 0.737553 0.950513 O\n0.971774 0.363923 0.219756 O\n0.504912 0.945042 0.186422 O\n0.863436 0.300142 0.952424 O\n0.136564 0.699858 0.047576 O\n0.495088 0.054958 0.813578 O\n0.028226 0.636077 0.780244 O\n0.457579 0.262447 0.049487 O\n0.112636 0.497010 0.056879 O\n0.241390 0.281500 0.762634 O\n0.695330 0.730930 0.087386 O\n0.718500 0.758610 0.737366 O\n0.953923 0.763092 0.955486 O\n0.631451 0.041611 0.959651 O\n0.626984 0.280267 0.883364 O\n0.029201 0.191751 0.760080 O\n0.363923 0.971774 0.719756 O\n0.945042 0.504912 0.686422 O\n0.699858 0.136564 0.547576 O\n0.262447 0.457579 0.549487 O\n0.497010 0.112636 0.556879 O\n0.068488 0.931512 0.750000 O\n0.730930 0.695330 0.587386 O\n0.808249 0.970799 0.739920 O\n0.719733 0.373016 0.616636 O\n0.958389 0.368549 0.540349 O\n0.236908 0.046077 0.544514 O\n",
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"volume": 1256.41178192098,
"volume_molar": 6.412108985805563,
"formula_full": "La4 H44 S12 N12 O46",
"formula_reduced": "La2H22S6N6O23",
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"energy": -717.16472697,
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"updated_at": "2021-11-28T01:36:35.513000Z",
"spacegroup": 15
},
{
"id": "mp-1175065",
"created_at": "2022-09-04T14:44:21.182043Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.030572 0.000000 0.000000\n-1.467425 6.220217 0.000000\n-1.089250 -3.007624 11.603160\nLi Mn Co O\n7 2 3 12\ndirect\n0.996784 0.997988 0.251031 Li\n0.334638 0.668108 0.580469 Li\n0.665774 0.331138 0.418592 Li\n0.004084 0.005295 0.749043 Li\n0.667490 0.332960 0.916410 Li\n0.331578 0.664362 0.084480 Li\n0.999358 0.999222 0.499436 Li\n0.002150 0.003256 0.002312 Mn\n0.332322 0.662169 0.830519 Mn\n0.338224 0.679479 0.340547 Co\n0.661791 0.318189 0.657584 Co\n0.668901 0.338301 0.169328 Co\n0.488725 0.018378 0.125401 O\n0.811099 0.665602 0.447466 O\n0.156791 0.358243 0.288357 O\n0.507592 0.029484 0.630672 O\n0.146859 0.342811 0.785122 O\n0.815029 0.677484 0.956328 O\n0.489508 0.968848 0.368383 O\n0.840083 0.642082 0.707501 O\n0.184650 0.332180 0.551356 O\n0.518190 0.987548 0.876899 O\n0.187247 0.325948 0.048001 O\n0.851134 0.650924 0.214763 O\n",
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"density": 4.002798906092511,
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"volume": 218.72902807673663,
"volume_molar": 5.488404147400416,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.12732583,
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"spacegroup": 1
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{
"id": "mp-732282",
"created_at": "2022-09-04T14:44:21.296856Z",
"structure_string": "Mn2 P4 O16\n1.0\n6.652621 0.000000 0.000000\n0.000000 7.983010 0.000000\n0.000000 5.830128 7.754319\nMn P O\n2 4 16\ndirect\n0.749314 0.000485 0.498795 Mn\n0.250686 0.000485 0.998795 Mn\n0.971253 0.736508 0.364023 P\n0.471723 0.263432 0.130633 P\n0.528277 0.263432 0.630633 P\n0.028747 0.736508 0.864023 P\n0.965767 0.520236 0.523646 O\n0.470884 0.475702 0.967205 O\n0.529116 0.475702 0.467205 O\n0.034233 0.520236 0.023646 O\n0.881507 0.922383 0.344813 O\n0.381735 0.075057 0.154102 O\n0.618265 0.075057 0.654102 O\n0.118493 0.922383 0.844813 O\n0.073324 0.778597 0.207307 O\n0.567261 0.220959 0.289421 O\n0.432739 0.220959 0.789421 O\n0.926676 0.778597 0.707307 O\n0.060610 0.188377 0.931417 O\n0.561359 0.810807 0.568829 O\n0.438641 0.810807 0.068829 O\n0.939390 0.188377 0.431417 O\n",
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},
{
"id": "mp-558042",
"created_at": "2022-09-04T14:44:21.310225Z",
"structure_string": "Sm6 Cu2 Sn2 S14\n1.0\n5.008066 -8.674225 0.000000\n5.008066 8.674225 0.000000\n0.000000 0.000000 6.161634\nSm Cu Sn S\n6 2 2 14\ndirect\n0.141623 0.783627 0.764526 Sm\n0.216373 0.357996 0.764526 Sm\n0.858377 0.216373 0.264526 Sm\n0.357996 0.141623 0.264526 Sm\n0.642004 0.858377 0.764526 Sm\n0.783627 0.642004 0.264526 Sm\n0.000000 0.000000 0.193571 Cu\n0.000000 0.000000 0.693571 Cu\n0.666667 0.333333 0.834094 Sn\n0.333333 0.666667 0.334094 Sn\n0.914447 0.483363 0.010220 S\n0.105465 0.848080 0.209160 S\n0.431084 0.914447 0.510220 S\n0.848080 0.742615 0.709160 S\n0.151920 0.257385 0.209160 S\n0.568916 0.085553 0.010220 S\n0.516637 0.431084 0.010220 S\n0.483363 0.568916 0.510220 S\n0.666667 0.333333 0.446916 S\n0.894535 0.151920 0.709160 S\n0.333333 0.666667 0.946916 S\n0.742615 0.894535 0.209160 S\n0.257385 0.105465 0.709160 S\n0.085553 0.516637 0.510220 S\n",
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