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{
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{
"id": "mp-1094481",
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"structure_string": "Mg8 Ti6\n1.0\n4.097049 -7.096297 0.000000\n4.097049 7.096297 0.000000\n0.000000 0.000000 4.884142\nMg Ti\n8 6\ndirect\n0.625831 0.536680 0.750000 Mg\n0.374169 0.463320 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.536680 0.910849 0.250000 Mg\n0.910849 0.374169 0.750000 Mg\n0.089151 0.625831 0.250000 Mg\n0.463320 0.089151 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.829134 0.787706 0.250000 Ti\n0.170866 0.212294 0.750000 Ti\n0.787706 0.958572 0.750000 Ti\n0.958572 0.170866 0.250000 Ti\n0.041428 0.829134 0.750000 Ti\n0.212294 0.041428 0.250000 Ti\n",
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"volume": 284.00188290207154,
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"formula_full": "Mg8 Ti6",
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{
"id": "mp-1040889",
"created_at": "2022-09-04T14:46:20.986630Z",
"structure_string": "Ca4 Cr8 P8 O36\n1.0\n6.446340 0.000000 0.000000\n0.000000 7.447416 0.000000\n0.000000 0.000000 14.318778\nCa Cr P O\n4 8 8 36\ndirect\n0.750000 0.892293 0.779625 Ca\n0.750000 0.607707 0.279625 Ca\n0.250000 0.392293 0.720375 Ca\n0.250000 0.107707 0.220375 Ca\n0.750000 0.351044 0.878278 Cr\n0.250000 0.648956 0.121722 Cr\n0.250000 0.851044 0.621722 Cr\n0.750000 0.148956 0.378278 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.360291 0.934467 P\n0.750000 0.639709 0.065533 P\n0.750000 0.860291 0.565533 P\n0.250000 0.139709 0.434467 P\n0.750000 0.391176 0.691080 P\n0.750000 0.108824 0.191080 P\n0.250000 0.891176 0.808920 P\n0.250000 0.608824 0.308920 P\n0.052236 0.604009 0.370398 O\n0.552236 0.395991 0.629602 O\n0.947764 0.104009 0.129602 O\n0.447764 0.895991 0.870398 O\n0.947764 0.395991 0.629602 O\n0.447764 0.604009 0.370398 O\n0.052236 0.895991 0.870398 O\n0.552236 0.104009 0.129602 O\n0.250000 0.330265 0.482944 O\n0.750000 0.669736 0.517056 O\n0.750000 0.830264 0.017056 O\n0.250000 0.169735 0.982944 O\n0.750000 0.124295 0.943932 O\n0.250000 0.875705 0.056068 O\n0.250000 0.624295 0.556068 O\n0.750000 0.375705 0.443932 O\n0.750000 0.217451 0.752134 O\n0.250000 0.782549 0.247866 O\n0.250000 0.717451 0.747866 O\n0.750000 0.282549 0.252134 O\n0.438014 0.132803 0.367068 O\n0.938014 0.867197 0.632932 O\n0.561986 0.632803 0.132932 O\n0.061986 0.367197 0.867068 O\n0.561986 0.867197 0.632932 O\n0.061986 0.132803 0.367068 O\n0.438014 0.367197 0.867068 O\n0.938014 0.632803 0.132932 O\n0.750000 0.496890 0.991917 O\n0.250000 0.043123 0.733826 O\n0.250000 0.456877 0.233826 O\n0.750000 0.543123 0.766174 O\n0.750000 0.003110 0.491917 O\n0.250000 0.996890 0.508083 O\n0.250000 0.503110 0.008083 O\n0.750000 0.956877 0.266174 O\n",
"nsites": 56,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.08146353465224339,
"volume": 687.4241369350874,
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"formula_full": "Ca4 Cr8 P8 O36",
"formula_reduced": "CaCr2P2O9",
"formula_anonymous": "AB2C2D9",
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"updated_at": "2021-11-28T01:37:31.106000Z",
"spacegroup": 62
},
{
"id": "mp-1207004",
"created_at": "2022-09-04T14:46:20.998918Z",
"structure_string": "Hf1 Pd2\n1.0\n-1.716112 1.716112 4.364381\n1.716112 -1.716112 4.364381\n1.716112 1.716112 -4.364381\nHf Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.338581 0.338581 0.000000 Pd\n0.661419 0.661419 0.000000 Pd\n",
"nsites": 3,
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"elements": [
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],
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"density": 12.639163627982445,
"density_atomic": 0.05835087201289414,
"volume": 51.4131134036364,
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"formula_full": "Hf1 Pd2",
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"total_magnetization": 7.5e-05,
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"updated_at": "2021-11-28T01:37:33.468000Z",
"spacegroup": 139
},
{
"id": "mp-631312",
"created_at": "2022-09-04T14:46:23.009089Z",
"structure_string": "In1 P2 Pb1\n1.0\n0.000000 3.550087 3.550087\n3.550087 0.000000 3.550087\n3.550087 3.550087 0.000000\nIn P Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 P\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 Pb\n",
"nsites": 4,
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"elements": [
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"P",
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],
"chemical_system": "In-P-Pb",
"density": 7.125155458312336,
"density_atomic": 0.044700564440954896,
"volume": 89.48432866622102,
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"formula_full": "In1 P2 Pb1",
"formula_reduced": "InP2Pb",
"formula_anonymous": "ABC2",
"energy": -14.97054327,
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"energy_uncorrected": -14.97054327,
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"updated_at": "2021-11-28T01:37:32.981000Z",
"spacegroup": 216
},
{
"id": "mp-1200309",
"created_at": "2022-09-04T14:46:23.011976Z",
"structure_string": "Hf4 Cd4 C24 O68\n1.0\n17.026763 0.000000 0.000000\n0.000000 8.946507 0.000000\n0.000000 2.828389 9.540370\nHf Cd C O\n4 4 24 68\ndirect\n0.410184 0.811189 0.873421 Hf\n0.910184 0.188811 0.626579 Hf\n0.589816 0.188811 0.126579 Hf\n0.089816 0.811189 0.373421 Hf\n0.373708 0.453489 0.472488 Cd\n0.873708 0.546511 0.027512 Cd\n0.626292 0.546511 0.527512 Cd\n0.126292 0.453489 0.972488 Cd\n0.564116 0.375497 0.315372 C\n0.064116 0.624503 0.184628 C\n0.435884 0.624503 0.684628 C\n0.935884 0.375497 0.815372 C\n0.654347 0.344093 0.321247 C\n0.154347 0.655907 0.178753 C\n0.345653 0.655907 0.678753 C\n0.845653 0.344093 0.821247 C\n0.408524 0.704615 0.188394 C\n0.908524 0.295385 0.311606 C\n0.591476 0.295385 0.811606 C\n0.091476 0.704615 0.688394 C\n0.374001 0.563633 0.146874 C\n0.874001 0.436367 0.353126 C\n0.625999 0.436367 0.853126 C\n0.125999 0.563633 0.646874 C\n0.889830 0.841645 0.756645 C\n0.389830 0.158355 0.743355 C\n0.110170 0.158355 0.243355 C\n0.610170 0.841645 0.256645 C\n0.405523 0.095743 0.616033 C\n0.905523 0.904257 0.883967 C\n0.594477 0.904257 0.383967 C\n0.094477 0.095743 0.116033 C\n0.532146 0.434277 0.399767 O\n0.032146 0.565723 0.100233 O\n0.467854 0.565723 0.600233 O\n0.967854 0.434277 0.899767 O\n0.471732 0.664706 0.784199 O\n0.971732 0.335294 0.715801 O\n0.528268 0.335294 0.215801 O\n0.028268 0.664706 0.284199 O\n0.321711 0.732323 0.764798 O\n0.821711 0.267677 0.735202 O\n0.678289 0.267677 0.235202 O\n0.178289 0.732323 0.264798 O\n0.303728 0.610290 0.596621 O\n0.803728 0.389710 0.903379 O\n0.696272 0.389710 0.403379 O\n0.196272 0.610290 0.096621 O\n0.935659 0.187293 0.418068 O\n0.435659 0.812707 0.081932 O\n0.064341 0.812707 0.581932 O\n0.564341 0.187293 0.918068 O\n0.907914 0.291925 0.188176 O\n0.407914 0.708075 0.311824 O\n0.092086 0.708075 0.811824 O\n0.592086 0.291925 0.688176 O\n0.370915 0.587986 0.013126 O\n0.870915 0.412014 0.486874 O\n0.629085 0.412014 0.986874 O\n0.129085 0.587986 0.513126 O\n0.853210 0.555301 0.261376 O\n0.353210 0.444699 0.238624 O\n0.146790 0.444699 0.738624 O\n0.646790 0.555301 0.761376 O\n0.893141 0.950421 0.638396 O\n0.393141 0.049579 0.861604 O\n0.106859 0.049579 0.361604 O\n0.606859 0.950421 0.138396 O\n0.375363 0.297793 0.726919 O\n0.875363 0.702207 0.773081 O\n0.624637 0.702207 0.273081 O\n0.124637 0.297793 0.226919 O\n0.397274 0.183093 0.494872 O\n0.897274 0.816907 0.005128 O\n0.602726 0.816907 0.505128 O\n0.102726 0.183093 0.994872 O\n0.574573 0.048727 0.348203 O\n0.074573 0.951273 0.151797 O\n0.425427 0.951273 0.651797 O\n0.925427 0.048727 0.848203 O\n0.448326 0.117868 0.133480 O\n0.948326 0.882132 0.366520 O\n0.551674 0.882132 0.866520 O\n0.051674 0.117868 0.633480 O\n0.240018 0.348799 0.480230 O\n0.740018 0.651201 0.019770 O\n0.759982 0.651201 0.519770 O\n0.259982 0.348799 0.980230 O\n0.267121 0.905370 0.994175 O\n0.767121 0.094630 0.505825 O\n0.732879 0.094630 0.005825 O\n0.232879 0.905370 0.494175 O\n0.272519 0.992479 0.069663 O\n0.772519 0.007521 0.430337 O\n0.727481 0.007521 0.930337 O\n0.227481 0.992479 0.569663 O\n0.594378 0.920286 0.762530 O\n0.094378 0.079714 0.737470 O\n0.405622 0.079714 0.237470 O\n0.905622 0.920286 0.262530 O\n",
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],
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"density": 2.9020254786274093,
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"formula_full": "Hf4 Cd4 C24 O68",
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"spacegroup": 14
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{
"id": "mp-1220752",
"created_at": "2022-09-04T14:46:20.057998Z",
"structure_string": "Nb10 Si3 B3\n1.0\n0.000000 4.516271 5.876368\n4.483957 0.000000 5.876368\n4.483957 4.516271 0.000000\nNb Si B\n10 3 3\ndirect\n0.526710 0.190061 0.463937 Nb\n0.180708 0.536063 0.809939 Nb\n0.030481 0.693250 0.306750 Nb\n0.699526 0.016776 0.983224 Nb\n0.463937 0.819292 0.526710 Nb\n0.809939 0.473290 0.180708 Nb\n0.983224 0.300474 0.699526 Nb\n0.306750 0.969519 0.030481 Nb\n0.498619 0.501381 0.006084 Nb\n0.006084 0.993916 0.498619 Nb\n0.619675 0.380325 0.619675 Si\n0.246568 0.253432 0.246568 Si\n0.746568 0.753432 0.746568 Si\n0.886740 0.113260 0.116759 B\n0.116759 0.883241 0.886740 B\n0.377716 0.622284 0.377716 B\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "B-Nb-Si",
"density": 7.296220111517804,
"density_atomic": 0.06722635565032395,
"volume": 238.0018944240197,
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"formula_full": "Nb10 Si3 B3",
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"updated_at": "2021-11-28T01:37:30.448000Z",
"spacegroup": 42
},
{
"id": "mp-1219956",
"created_at": "2022-09-04T14:46:23.022308Z",
"structure_string": "Pr4 Al1 Fe33\n1.0\n4.299642 4.872650 0.000000\n-4.299642 4.872650 0.000000\n0.000000 2.169059 12.843352\nPr Al Fe\n4 1 33\ndirect\n0.346704 0.346704 0.671933 Pr\n0.342049 0.342049 0.171631 Pr\n0.658037 0.658037 0.828483 Pr\n0.655929 0.655929 0.329748 Pr\n0.095211 0.095211 0.547653 Al\n0.713807 0.285589 0.500448 Fe\n0.712324 0.287713 0.999897 Fe\n0.288018 0.000410 0.855633 Fe\n0.286007 0.999831 0.357036 Fe\n0.000861 0.713965 0.642616 Fe\n0.000431 0.711730 0.144416 Fe\n0.713965 0.000861 0.642616 Fe\n0.711730 0.000431 0.144416 Fe\n0.000410 0.288018 0.855633 Fe\n0.999831 0.286007 0.357036 Fe\n0.287713 0.712324 0.999897 Fe\n0.285589 0.713807 0.500448 Fe\n0.000241 0.000241 0.750314 Fe\n0.999506 0.999506 0.249910 Fe\n0.000121 0.500076 0.500032 Fe\n0.999440 0.500037 0.000008 Fe\n0.500037 0.999440 0.000008 Fe\n0.500076 0.000121 0.500032 Fe\n0.659288 0.659288 0.576322 Fe\n0.659472 0.659472 0.077099 Fe\n0.658975 0.153804 0.829321 Fe\n0.657874 0.152224 0.329791 Fe\n0.153804 0.658975 0.829321 Fe\n0.152224 0.657874 0.329791 Fe\n0.340312 0.340312 0.923243 Fe\n0.340938 0.340938 0.423083 Fe\n0.342864 0.846018 0.670206 Fe\n0.342128 0.846468 0.170550 Fe\n0.846018 0.342864 0.670206 Fe\n0.846468 0.342128 0.170550 Fe\n0.096474 0.096474 0.048471 Fe\n0.903759 0.903759 0.952108 Fe\n0.901365 0.901365 0.450091 Fe\n",
"nsites": 38,
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"elements": [
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"density": 7.508860608577371,
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"formula_full": "Pr4 Al1 Fe33",
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{
"id": "mp-754751",
"created_at": "2022-09-04T14:46:23.022814Z",
"structure_string": "Li3 Nb3 Te1 O12\n1.0\n5.199091 0.000000 0.000000\n0.026367 5.526030 0.000000\n0.029696 0.581349 7.602979\nLi Nb Te O\n3 3 1 12\ndirect\n0.502718 0.002079 0.752680 Li\n0.493889 0.989587 0.250911 Li\n0.002888 0.498511 0.744334 Li\n0.497819 0.559754 0.528609 Nb\n0.491274 0.570172 0.033812 Nb\n0.998238 0.061919 0.528495 Nb\n0.000653 0.081406 0.036130 Te\n0.696293 0.903962 0.983835 O\n0.321869 0.911732 0.492445 O\n0.808469 0.783153 0.612816 O\n0.207554 0.801643 0.108720 O\n0.378082 0.607425 0.798806 O\n0.600973 0.600711 0.291460 O\n0.816789 0.390578 0.979393 O\n0.183859 0.398509 0.506844 O\n0.696056 0.279192 0.609742 O\n0.302105 0.272445 0.109548 O\n0.129893 0.104380 0.799116 O\n0.872607 0.085292 0.282717 O\n",
"nsites": 19,
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"elements": [
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"density": 4.706628960342087,
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"volume": 218.4361172358746,
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"formula_full": "Li3 Nb3 Te1 O12",
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{
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