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{
"id": "mp-1034107",
"created_at": "2022-09-04T14:39:20.540578Z",
"structure_string": "Rb1 Mg14 Sb1 O16\n1.0\n8.758596 0.000000 0.000000\n0.000000 8.891654 0.000000\n0.000000 0.000000 4.523985\nRb Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.238686 0.500000 Mg\n-0.000000 0.761314 0.500000 Mg\n0.500000 0.247527 0.500000 Mg\n0.500000 0.752473 0.500000 Mg\n0.255908 0.000000 0.500000 Mg\n0.261202 0.500000 0.500000 Mg\n0.744092 0.000000 0.500000 Mg\n0.738798 0.500000 0.500000 Mg\n0.260715 0.243724 0.000000 Mg\n0.260715 0.756276 0.000000 Mg\n0.739285 0.243724 0.000000 Mg\n0.739285 0.756276 -0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.281439 0.000000 0.000000 O\n0.266087 0.500000 0.000000 O\n0.718561 0.000000 0.000000 O\n0.733913 0.500000 0.000000 O\n0.249908 0.251216 0.500000 O\n0.249908 0.748784 0.500000 O\n0.750092 0.251216 0.500000 O\n0.750092 0.748784 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.265101 -0.000000 O\n-0.000000 0.734899 0.000000 O\n0.500000 0.255892 0.000000 O\n0.500000 0.744108 0.000000 O\n",
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"formula_full": "Rb1 Mg14 Sb1 O16",
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},
{
"id": "mp-1235659",
"created_at": "2022-09-04T14:39:32.504853Z",
"structure_string": "Li1 Fe8 O14 F2\n1.0\n5.029375 -0.446186 0.025880\n-0.443356 5.046657 -0.030491\n0.052649 -0.066053 11.639772\nLi Fe O F\n1 8 14 2\ndirect\n0.700905 0.293775 0.255063 Li\n0.009308 0.988317 0.000970 Fe\n0.023458 0.971450 0.250179 Fe\n0.025651 0.020436 0.500981 Fe\n0.000763 0.986571 0.747966 Fe\n0.436413 0.563210 0.120413 Fe\n0.569191 0.405229 0.630571 Fe\n0.433395 0.563376 0.869455 Fe\n0.417182 0.569498 0.380110 Fe\n0.187928 0.810617 0.128974 O\n0.169147 0.853787 0.614635 O\n0.176528 0.819420 0.874483 O\n0.184987 0.820912 0.375060 O\n0.289335 0.331417 0.996320 O\n0.320868 0.315697 0.247978 O\n0.328909 0.319154 0.501084 O\n0.304139 0.307401 0.753183 O\n0.667365 0.706432 0.996378 O\n0.682262 0.673892 0.250800 O\n0.688154 0.679496 0.749564 O\n0.859583 0.133689 0.136667 O\n0.863344 0.140309 0.371747 O\n0.824793 0.170466 0.621741 O\n0.705004 0.685197 0.500253 F\n0.825830 0.161927 0.875425 F\n",
"nsites": 25,
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"elements": [
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"density": 4.054455070243154,
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"formula_full": "Li1 Fe8 O14 F2",
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"updated_at": "2021-11-28T01:34:25.666000Z",
"spacegroup": 1
},
{
"id": "mp-554663",
"created_at": "2022-09-04T14:39:44.306667Z",
"structure_string": "Mg4 Si2 O8\n1.0\n3.007271 -5.208747 0.000000\n3.007271 5.208747 0.000000\n0.000000 0.000000 4.828917\nMg Si O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.333333 0.666667 0.926838 Si\n0.666667 0.333333 0.073162 Si\n0.333333 0.666667 0.264727 O\n0.811311 0.188689 0.223244 O\n0.666667 0.333333 0.735273 O\n0.811311 0.622622 0.223244 O\n0.377378 0.188689 0.223244 O\n0.188689 0.811311 0.776756 O\n0.188689 0.377378 0.776756 O\n0.622622 0.811311 0.776756 O\n",
"nsites": 14,
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"elements": [
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"Si",
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],
"chemical_system": "Mg-O-Si",
"density": 3.0886331329947034,
"density_atomic": 0.09254276465956902,
"volume": 151.28141083207183,
"volume_molar": 6.507413931443752,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -101.06793616,
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"updated_at": "2021-11-28T01:34:25.668000Z",
"spacegroup": 164
},
{
"id": "mp-9385",
"created_at": "2022-09-04T14:39:46.779509Z",
"structure_string": "Rb1 Au3 Se2\n1.0\n3.144887 -5.447104 0.000000\n3.144887 5.447104 0.000000\n0.000000 0.000000 5.630665\nRb Au Se\n1 3 2\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.333333 0.666667 0.698975 Se\n0.666667 0.333333 0.301025 Se\n",
"nsites": 6,
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"elements": [
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"Au",
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],
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"density": 7.181322658792382,
"density_atomic": 0.031102181595417607,
"volume": 192.91251263493365,
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"formula_full": "Rb1 Au3 Se2",
"formula_reduced": "RbAu3Se2",
"formula_anonymous": "AB2C3",
"energy": -21.44661245,
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"updated_at": "2021-11-28T01:34:25.671000Z",
"spacegroup": 164
},
{
"id": "mp-600071",
"created_at": "2022-09-04T14:39:28.925556Z",
"structure_string": "Si12 O24\n1.0\n0.000000 7.541713 9.663093\n4.663766 0.000000 9.663093\n4.663766 7.541713 0.000000\nSi O\n12 24\ndirect\n0.215589 0.141915 0.512462 Si\n0.512462 0.130034 0.215589 Si\n0.858085 0.784411 0.869966 Si\n0.869966 0.487538 0.858085 Si\n0.671029 0.690606 0.648616 Si\n0.648616 0.989748 0.671029 Si\n0.309394 0.328971 0.010252 Si\n0.010252 0.351384 0.309394 Si\n0.750381 0.413930 0.249794 Si\n0.249794 0.585894 0.750381 Si\n0.586070 0.249619 0.414106 Si\n0.414106 0.750206 0.586070 Si\n0.896740 0.603260 0.896740 O\n0.396740 0.103260 0.396740 O\n0.707146 0.618378 0.815284 O\n0.815284 0.859192 0.707146 O\n0.381622 0.292854 0.140808 O\n0.140808 0.184716 0.381623 O\n0.919950 0.311278 0.272625 O\n0.272625 0.496148 0.919950 O\n0.688722 0.080050 0.503852 O\n0.503852 0.727375 0.688722 O\n0.269196 0.961193 0.579233 O\n0.579233 0.190378 0.269196 O\n0.038807 0.730804 0.809622 O\n0.809622 0.420767 0.038807 O\n0.124329 0.375671 0.124329 O\n0.624329 0.875671 0.624329 O\n0.853674 0.540646 0.459354 O\n0.459354 0.146326 0.853674 O\n0.704440 0.295560 0.305437 O\n0.305437 0.694563 0.704440 O\n0.060395 0.312106 0.687894 O\n0.687893 0.939605 0.060395 O\n0.572541 0.620884 0.379116 O\n0.379116 0.427459 0.572541 O\n",
"nsites": 36,
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"elements": [
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"density": 1.761320707819891,
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"volume": 679.7557786927483,
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"formula_full": "Si12 O24",
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"spacegroup": 42
},
{
"id": "mp-1246270",
"created_at": "2022-09-04T14:39:10.988684Z",
"structure_string": "Ca4 Ga8 N8\n1.0\n5.841055 0.000000 -0.730509\n0.000000 9.851515 0.000000\n-0.853468 0.000000 5.647418\nCa Ga N\n4 8 8\ndirect\n0.943911 0.126853 0.766970 Ca\n0.056089 0.626853 0.733030 Ca\n0.056089 0.873147 0.233030 Ca\n0.943911 0.373147 0.266970 Ca\n0.327755 0.376882 0.892828 Ga\n0.672245 0.876882 0.607172 Ga\n0.672245 0.623118 0.107172 Ga\n0.327755 0.123118 0.392828 Ga\n0.580293 0.368897 0.555445 Ga\n0.419707 0.868897 0.944555 Ga\n0.419707 0.631103 0.444555 Ga\n0.580293 0.131103 0.055445 Ga\n0.354345 0.800683 0.602463 N\n0.645655 0.300683 0.897537 N\n0.645655 0.199317 0.397537 N\n0.354345 0.699317 0.102463 N\n0.282281 0.469174 0.560341 N\n0.717719 0.969174 0.939659 N\n0.717719 0.530826 0.439659 N\n0.282281 0.030826 0.060341 N\n",
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"formula_full": "Ca4 Ga8 N8",
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"spacegroup": 14
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{
"id": "mp-759358",
"created_at": "2022-09-04T14:39:36.323049Z",
"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.235416 -4.348039 0.000000\n4.235416 4.348039 0.000000\n-0.228240 0.000000 6.065650\nLi Mn O F\n1 7 9 3\ndirect\n0.525556 0.525556 0.525556 Li\n0.760071 0.076079 0.551995 Mn\n0.940604 0.421581 0.246432 Mn\n0.421581 0.246432 0.940604 Mn\n0.985482 0.985482 0.985482 Mn\n0.551995 0.760071 0.076079 Mn\n0.076079 0.551995 0.760071 Mn\n0.246432 0.940604 0.421581 Mn\n0.962111 0.088157 0.301217 O\n0.690914 0.051654 0.876433 O\n0.844637 0.401932 0.575756 O\n0.876433 0.690914 0.051654 O\n0.401932 0.575756 0.844637 O\n0.088157 0.301217 0.962111 O\n0.575756 0.844637 0.401932 O\n0.301217 0.962111 0.088157 O\n0.051654 0.876433 0.690914 O\n0.400396 0.214366 0.584625 F\n0.584625 0.400396 0.214366 F\n0.214366 0.584625 0.400396 F\n",
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{
"id": "mp-772640",
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"structure_string": "Ga8 W4 O24\n1.0\n6.337501 7.126804 0.000000\n-6.337501 7.126804 0.000000\n0.000000 0.521380 5.012288\nGa W O\n8 4 24\ndirect\n0.155274 0.844726 0.750000 Ga\n0.696381 0.303619 0.750000 Ga\n0.942555 0.792967 0.297032 Ga\n0.792967 0.942555 0.797032 Ga\n0.207033 0.057445 0.202968 Ga\n0.057445 0.207033 0.702968 Ga\n0.303619 0.696381 0.250000 Ga\n0.844726 0.155274 0.250000 Ga\n0.493941 0.843737 0.610908 W\n0.156263 0.506059 0.889092 W\n0.843737 0.493941 0.110908 W\n0.506059 0.156263 0.389092 W\n0.857690 0.962449 0.125247 O\n0.556510 0.954675 0.296233 O\n0.265868 0.892952 0.410675 O\n0.478496 0.688753 0.421099 O\n0.311247 0.521504 0.078901 O\n0.107048 0.734132 0.089325 O\n0.962449 0.857690 0.625247 O\n0.196145 0.644361 0.602490 O\n0.644361 0.196145 0.102490 O\n0.189575 0.336228 0.732143 O\n0.336228 0.189575 0.232143 O\n0.045325 0.443490 0.203767 O\n0.954675 0.556510 0.796233 O\n0.663772 0.810425 0.767857 O\n0.810425 0.663772 0.267857 O\n0.355639 0.803855 0.897510 O\n0.803855 0.355639 0.397510 O\n0.037551 0.142310 0.374753 O\n0.892952 0.265868 0.910675 O\n0.688753 0.478496 0.921099 O\n0.521504 0.311247 0.578901 O\n0.734132 0.107048 0.589325 O\n0.443490 0.045325 0.703767 O\n0.142310 0.037551 0.874753 O\n",
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{
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"created_at": "2022-09-04T14:39:06.331521Z",
"structure_string": "Ba1 Al1 Si5 N7 O2\n1.0\n4.932462 0.000000 0.000000\n2.436041 6.373528 0.000000\n2.405683 1.052107 6.361660\nBa Al Si N O\n1 1 5 7 2\ndirect\n0.200343 0.011490 0.994034 Ba\n0.822320 0.531434 0.147128 Al\n0.321453 0.335209 0.333862 Si\n0.990867 0.658438 0.658476 Si\n0.503442 0.464453 0.854683 Si\n0.814124 0.144129 0.535935 Si\n0.487530 0.859338 0.476423 Si\n0.238331 0.450262 0.099053 N\n0.767718 0.559063 0.888074 N\n0.214131 0.101569 0.449248 N\n0.772245 0.894911 0.547024 N\n0.687241 0.301917 0.320424 N\n0.313781 0.686068 0.683740 N\n0.634067 0.223784 0.773936 N\n0.070717 0.500334 0.492358 O\n0.620051 0.777602 0.245603 O\n",
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"formula_full": "Ba1 Al1 Si5 N7 O2",
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{
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{
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