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{
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"results": [
{
"id": "mp-979268",
"created_at": "2022-09-04T14:46:38.315840Z",
"structure_string": "Tl3 Br1\n1.0\n-2.386343 2.386343 5.821978\n2.386343 -2.386343 5.821978\n2.386343 2.386343 -5.821978\nTl Br\n3 1\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Br\n",
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"volume": 132.6161101653615,
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"formula_full": "Tl3 Br1",
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"spacegroup": 139
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{
"id": "mp-1212355",
"created_at": "2022-09-04T14:46:38.563559Z",
"structure_string": "Ho2 Cl2 O1\n1.0\n4.050011 0.000000 0.000000\n0.000000 4.050011 0.000000\n0.000000 0.000000 12.722842\nHo Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.161452 Ho\n0.500000 0.500000 0.838548 Ho\n0.500000 0.500000 0.646479 Cl\n0.500000 0.500000 0.353521 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Ho-O",
"density": 3.3162318148413252,
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"volume": 208.6875495117616,
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"spacegroup": 123
},
{
"id": "mp-560901",
"created_at": "2022-09-04T14:46:38.221566Z",
"structure_string": "Pd16 S16 Cl16\n1.0\n9.644818 0.000000 0.000000\n0.000000 9.254538 0.000000\n0.000000 8.768723 14.388024\nPd S Cl\n16 16 16\ndirect\n0.206748 0.957292 0.017652 Pd\n0.094682 0.922442 0.678381 Pd\n0.293252 0.957292 0.517652 Pd\n0.594682 0.077558 0.821619 Pd\n0.879844 0.690928 0.639280 Pd\n0.922097 0.273637 0.521544 Pd\n0.379844 0.309072 0.860720 Pd\n0.905318 0.077558 0.321619 Pd\n0.706748 0.042708 0.482348 Pd\n0.077903 0.726363 0.478456 Pd\n0.120156 0.309072 0.360720 Pd\n0.793252 0.042708 0.982348 Pd\n0.422097 0.726363 0.978456 Pd\n0.405318 0.922442 0.178381 Pd\n0.620156 0.690928 0.139280 Pd\n0.577903 0.273637 0.021544 Pd\n0.404289 0.587231 0.137670 S\n0.653960 0.665318 0.012061 S\n0.265086 0.737094 0.163478 S\n0.234914 0.737094 0.663478 S\n0.904289 0.412769 0.362330 S\n0.595711 0.412769 0.862330 S\n0.765086 0.262906 0.336522 S\n0.846040 0.665318 0.512061 S\n0.095711 0.587231 0.637670 S\n0.762858 0.887182 0.912920 S\n0.262858 0.112818 0.587080 S\n0.734914 0.262906 0.836522 S\n0.346040 0.334682 0.987939 S\n0.153960 0.334682 0.487939 S\n0.237142 0.112818 0.087080 S\n0.737142 0.887182 0.412920 S\n0.064739 0.298105 0.225708 Cl\n0.964075 0.136031 0.684814 Cl\n0.322491 0.771802 0.459795 Cl\n0.677509 0.228198 0.540205 Cl\n0.822491 0.228198 0.040205 Cl\n0.650624 0.796917 0.628339 Cl\n0.935261 0.701895 0.774292 Cl\n0.849376 0.796917 0.128339 Cl\n0.349376 0.203083 0.371661 Cl\n0.177509 0.771802 0.959795 Cl\n0.435261 0.298105 0.725708 Cl\n0.535925 0.136031 0.184814 Cl\n0.035925 0.863969 0.315186 Cl\n0.464075 0.863969 0.815186 Cl\n0.150624 0.203083 0.871661 Cl\n0.564739 0.701895 0.274292 Cl\n",
"nsites": 48,
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"elements": [
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"S",
"Cl"
],
"chemical_system": "Cl-Pd-S",
"density": 3.5984346400136222,
"density_atomic": 0.03737586943389727,
"volume": 1284.251061634633,
"volume_molar": 16.112376384048325,
"formula_full": "Pd16 S16 Cl16",
"formula_reduced": "PdSCl",
"formula_anonymous": "ABC",
"energy": -215.84618825,
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"updated_at": "2021-11-28T01:37:42.885000Z",
"spacegroup": 14
},
{
"id": "mp-1219862",
"created_at": "2022-09-04T14:46:38.256803Z",
"structure_string": "Pr2 Ge3\n1.0\n0.000000 -4.232716 0.000000\n-4.137050 0.000000 0.000000\n-2.068525 -2.116358 -7.233974\nPr Ge\n2 3\ndirect\n0.871219 0.621219 0.757561 Pr\n0.119731 0.369731 0.260538 Pr\n0.715633 0.965633 0.068733 Ge\n0.439248 0.189248 0.621504 Ge\n0.544168 0.794168 0.411663 Ge\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Pr",
"Ge"
],
"chemical_system": "Ge-Pr",
"density": 6.550919795445158,
"density_atomic": 0.039471457318778984,
"volume": 126.67381291800429,
"volume_molar": 15.256950639962563,
"formula_full": "Pr2 Ge3",
"formula_reduced": "Pr2Ge3",
"formula_anonymous": "A2B3",
"energy": -26.84972271,
"energy_per_atom": -5.369944542000001,
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"updated_at": "2021-11-28T01:37:42.745000Z",
"spacegroup": 44
},
{
"id": "mp-1225896",
"created_at": "2022-09-04T14:46:38.294579Z",
"structure_string": "Er12 Si22 N40 O2\n1.0\n4.916177 -8.515068 0.000000\n4.916177 8.515068 0.000000\n0.000000 0.000000 10.677653\nEr Si N O\n12 22 40 2\ndirect\n0.128677 0.262231 0.174121 Er\n0.133553 0.871323 0.174121 Er\n0.737769 0.866447 0.174121 Er\n0.866447 0.737769 0.674121 Er\n0.262231 0.128677 0.674121 Er\n0.871323 0.133553 0.674121 Er\n0.203181 0.400546 0.500363 Er\n0.197365 0.796819 0.500363 Er\n0.599454 0.802635 0.500363 Er\n0.802635 0.599454 0.000363 Er\n0.400546 0.203181 0.000363 Er\n0.796819 0.197365 0.000363 Er\n0.000000 0.000000 0.433816 Si\n0.000000 0.000000 0.933816 Si\n0.536107 0.010444 0.245469 Si\n0.474337 0.463893 0.245469 Si\n0.989556 0.525663 0.245469 Si\n0.525663 0.989556 0.745469 Si\n0.010444 0.536107 0.745469 Si\n0.463893 0.474337 0.745469 Si\n0.131887 0.573763 0.007254 Si\n0.441876 0.868113 0.007254 Si\n0.426237 0.558124 0.007254 Si\n0.558124 0.426237 0.507254 Si\n0.573763 0.131887 0.507254 Si\n0.868113 0.441876 0.507254 Si\n0.333333 0.666667 0.308416 Si\n0.666667 0.333333 0.808416 Si\n0.341229 0.157985 0.356823 Si\n0.816756 0.658771 0.356823 Si\n0.842015 0.183244 0.356823 Si\n0.183244 0.842015 0.856823 Si\n0.157985 0.341229 0.856823 Si\n0.658771 0.816756 0.856823 Si\n0.014519 0.175937 0.377155 N\n0.161418 0.985481 0.377155 N\n0.824063 0.838582 0.377155 N\n0.838582 0.824063 0.877155 N\n0.175937 0.014519 0.877155 N\n0.985481 0.161418 0.877155 N\n0.365455 0.257738 0.215075 N\n0.892283 0.634545 0.215075 N\n0.742262 0.107717 0.215075 N\n0.107717 0.742262 0.715075 N\n0.257738 0.365455 0.715075 N\n0.634545 0.892283 0.715075 N\n0.000000 0.000000 0.097521 N\n0.000000 0.000000 0.597521 N\n0.333333 0.666667 0.042892 N\n0.666667 0.333333 0.542892 N\n0.315026 0.486054 0.289100 N\n0.171028 0.684974 0.289100 N\n0.513946 0.828972 0.289100 N\n0.828972 0.513946 0.789100 N\n0.486054 0.315026 0.789100 N\n0.684974 0.171028 0.789100 N\n0.364484 0.277145 0.487058 N\n0.912662 0.635516 0.487058 N\n0.722855 0.087338 0.487058 N\n0.087338 0.722855 0.987058 N\n0.277145 0.364484 0.987058 N\n0.635516 0.912662 0.987058 N\n0.479868 0.095880 0.362691 N\n0.616012 0.520132 0.362691 N\n0.904120 0.383988 0.362691 N\n0.383988 0.904120 0.862691 N\n0.095880 0.479868 0.862691 N\n0.520132 0.616012 0.862691 N\n0.008193 0.429733 0.113333 N\n0.421540 0.991807 0.113333 N\n0.570267 0.578460 0.113333 N\n0.578460 0.570267 0.613333 N\n0.429733 0.008193 0.613333 N\n0.991807 0.421540 0.613333 N\n0.333333 0.666667 0.479097 O\n0.666667 0.333333 0.979097 O\n",
"nsites": 76,
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"elements": [
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"Si",
"N",
"O"
],
"chemical_system": "Er-N-O-Si",
"density": 5.97603675595549,
"density_atomic": 0.08501433505299237,
"volume": 893.9668816162189,
"volume_molar": 7.083676836672535,
"formula_full": "Er12 Si22 N40 O2",
"formula_reduced": "Er6Si11N20O",
"formula_anonymous": "AB6C11D20",
"energy": -642.9643024399999,
"energy_per_atom": -8.46005661105263,
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"spacegroup": 159
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{
"id": "mp-1096919",
"created_at": "2022-09-04T14:46:38.308735Z",
"structure_string": "Cr8 N16\n1.0\n7.856961 0.000000 0.000000\n0.000000 7.856961 0.000000\n0.000000 0.000000 7.856961\nCr N\n8 16\ndirect\n0.230228 0.730228 0.769772 Cr\n0.730228 0.769772 0.230228 Cr\n0.769772 0.230228 0.730228 Cr\n0.269772 0.269772 0.269772 Cr\n0.483529 0.983529 0.516471 Cr\n0.983529 0.516471 0.483529 Cr\n0.516471 0.483529 0.983529 Cr\n0.016471 0.016471 0.016471 Cr\n0.355171 0.855171 0.644829 N\n0.855171 0.644829 0.355171 N\n0.644829 0.355171 0.855171 N\n0.144829 0.144829 0.144829 N\n0.422994 0.362760 0.140487 N\n0.859513 0.922994 0.137240 N\n0.862760 0.359513 0.577006 N\n0.922994 0.137240 0.859513 N\n0.359513 0.577006 0.862760 N\n0.362760 0.140487 0.422994 N\n0.577006 0.862760 0.359513 N\n0.140487 0.422994 0.362760 N\n0.137240 0.859513 0.922994 N\n0.077006 0.637240 0.640487 N\n0.640487 0.077006 0.637240 N\n0.637240 0.640487 0.077006 N\n",
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"volume": 485.02462913231847,
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"formula_full": "Cr8 N16",
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"updated_at": "2021-11-28T01:37:44.507000Z",
"spacegroup": 198
},
{
"id": "mp-1173720",
"created_at": "2022-09-04T14:46:38.335223Z",
"structure_string": "Na1 Ho2 F7\n1.0\n3.355045 0.505922 2.547091\n1.384519 4.190280 2.927286\n1.059921 2.083842 13.286256\nNa Ho F\n1 2 7\ndirect\n0.080217 0.084544 0.993608 Na\n0.096620 0.010879 0.321950 Ho\n0.958320 0.938629 0.658127 Ho\n0.267659 0.165095 0.105156 F\n0.437906 0.004478 0.396769 F\n0.072363 0.461809 0.485432 F\n0.815319 0.617615 0.249229 F\n0.283786 0.338899 0.725066 F\n0.628930 0.898507 0.596760 F\n0.780881 0.729545 0.884570 F\n",
"nsites": 10,
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"elements": [
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"density": 5.217682007411993,
"density_atomic": 0.06467492423730202,
"volume": 154.6194312235836,
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"formula_full": "Na1 Ho2 F7",
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"energy": -64.92381036,
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"spacegroup": 1
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{
"id": "mp-652220",
"created_at": "2022-09-04T14:46:38.246968Z",
"structure_string": "P10 Br20 N10\n1.0\n9.667442 0.000000 0.000000\n-0.627019 10.568547 0.000000\n-4.643433 -2.653259 11.051801\nP Br N\n10 20 10\ndirect\n0.614625 0.312968 0.403438 P\n0.805226 0.010874 0.145003 P\n0.307642 0.956214 0.662994 P\n0.194774 0.989126 0.854997 P\n0.651692 0.475588 0.248194 P\n0.385375 0.687032 0.596562 P\n0.832565 0.294810 0.169486 P\n0.167435 0.705190 0.830514 P\n0.348308 0.524412 0.751806 P\n0.692358 0.043786 0.337006 P\n0.993362 0.666439 0.641287 Br\n0.039437 0.620532 0.923335 Br\n0.973062 0.045938 0.843984 Br\n0.572427 0.481563 0.863675 Br\n0.629707 0.724302 0.637549 Br\n0.797544 0.664895 0.302095 Br\n0.472647 0.913097 0.258809 Br\n0.720709 0.351782 0.602718 Br\n0.198406 0.990137 0.480251 Br\n0.202456 0.335105 0.697905 Br\n0.279291 0.648218 0.397282 Br\n0.026938 0.954062 0.156016 Br\n0.370293 0.275698 0.362451 Br\n0.356458 0.139437 0.008331 Br\n0.801594 0.009863 0.519749 Br\n0.643542 0.860563 0.991669 Br\n0.006638 0.333561 0.358713 Br\n0.960563 0.379468 0.076665 Br\n0.427573 0.518437 0.136325 Br\n0.527353 0.086903 0.741191 Br\n0.785502 0.144833 0.106070 N\n0.651063 0.444875 0.369753 N\n0.214498 0.855167 0.893930 N\n0.794615 0.993591 0.267075 N\n0.306648 0.629058 0.841292 N\n0.348937 0.555125 0.630247 N\n0.205385 0.006409 0.732925 N\n0.333291 0.809746 0.657968 N\n0.666709 0.190254 0.342032 N\n0.693352 0.370942 0.158708 N\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Br-N-P",
"density": 3.011581822754554,
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"volume": 1129.171517009932,
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"formula_full": "P10 Br20 N10",
"formula_reduced": "PBr2N",
"formula_anonymous": "ABC2",
"energy": -197.5071917,
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"updated_at": "2021-11-28T01:37:47.387000Z",
"spacegroup": 2
},
{
"id": "mp-9499",
"created_at": "2022-09-04T14:46:38.264141Z",
"structure_string": "Sm2 C1 N2 O2\n1.0\n1.927886 -3.339196 0.000000\n1.927886 3.339196 0.000000\n0.000000 0.000000 8.308202\nSm C N O\n2 1 2 2\ndirect\n0.666667 0.333333 0.820880 Sm\n0.333333 0.666667 0.179120 Sm\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.351107 N\n0.000000 0.000000 0.648893 N\n0.666667 0.333333 0.103235 O\n0.333333 0.666667 0.896765 O\n",
"nsites": 7,
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"elements": [
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"N",
"O"
],
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"density": 5.786263051471589,
"density_atomic": 0.0654391630468982,
"volume": 106.96958325984883,
"volume_molar": 9.202655534704991,
"formula_full": "Sm2 C1 N2 O2",
"formula_reduced": "Sm2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -62.16015861,
"energy_per_atom": -8.880022658571429,
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"updated_at": "2021-11-28T01:37:37.513000Z",
"spacegroup": 164
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{
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