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{
"id": "mp-13283",
"created_at": "2022-09-04T14:40:27.239717Z",
"structure_string": "Sm2 Er6 S12\n1.0\n3.948325 0.000000 0.000000\n0.000000 10.999311 0.000000\n0.000000 3.628076 10.665346\nSm Er S\n2 6 12\ndirect\n0.250000 0.452836 0.193473 Sm\n0.750000 0.547164 0.806527 Sm\n0.250000 0.339199 0.585701 Er\n0.750000 0.660801 0.414299 Er\n0.250000 0.818993 0.002139 Er\n0.750000 0.181007 0.997861 Er\n0.250000 0.062093 0.332327 Er\n0.750000 0.937907 0.667673 Er\n0.250000 0.695016 0.251005 S\n0.750000 0.304984 0.748995 S\n0.250000 0.582076 0.595297 S\n0.750000 0.417924 0.404703 S\n0.250000 0.384226 0.963303 S\n0.750000 0.615774 0.036697 S\n0.250000 0.022478 0.112003 S\n0.750000 0.977522 0.887997 S\n0.750000 0.895973 0.439461 S\n0.250000 0.104027 0.560539 S\n0.750000 0.238815 0.226231 S\n0.250000 0.761185 0.773769 S\n",
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{
"id": "mp-755290",
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"structure_string": "V6 O8 F4\n1.0\n5.593264 0.000000 0.000000\n1.834297 5.286228 0.000000\n2.322188 1.665917 6.802052\nV O F\n6 8 4\ndirect\n0.678480 0.700866 0.841014 V\n0.328092 0.342812 0.672354 V\n0.646568 0.649690 0.320846 V\n0.319573 0.330287 0.168825 V\n0.999469 0.001730 0.495614 V\n0.030318 0.983707 0.000273 V\n0.022901 0.646687 0.669780 O\n0.367475 0.954065 0.334275 O\n0.229873 0.229278 0.965248 O\n0.769483 0.768630 0.035862 O\n0.427645 0.431285 0.373050 O\n0.321582 0.687378 0.991537 O\n0.638433 0.033599 0.671891 O\n0.944529 0.372112 0.335051 O\n0.571499 0.574732 0.632788 F\n0.893849 0.890165 0.299234 F\n0.103581 0.102876 0.699010 F\n0.706648 0.300101 0.993352 F\n",
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"elements": [
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"density_atomic": 0.08949965234605874,
"volume": 201.11809965921793,
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"formula_full": "V6 O8 F4",
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"formula_anonymous": "A2B3C4",
"energy": -150.30481650000002,
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"updated_at": "2021-11-28T01:34:58.592000Z",
"spacegroup": 1
},
{
"id": "mp-1047819",
"created_at": "2022-09-04T14:40:27.241390Z",
"structure_string": "Ba2 Ca3 Ti4 Tl2 O12\n1.0\n-1.964983 1.964983 22.978156\n1.964983 -1.964983 22.978156\n1.964983 1.964983 -22.978156\nBa Ca Ti Tl O\n2 3 4 2 12\ndirect\n0.172577 0.172577 0.000000 Ba\n0.827423 0.827423 0.000000 Ba\n0.074744 0.074744 0.000000 Ca\n0.925256 0.925256 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.531293 0.531293 0.000000 Ti\n0.385521 0.385521 0.000000 Ti\n0.614479 0.614479 0.000000 Ti\n0.468707 0.468707 0.000000 Ti\n0.724688 0.724688 0.000000 Tl\n0.275312 0.275312 0.000000 Tl\n0.895114 0.395114 0.500000 O\n0.035298 0.535298 0.500000 O\n0.225109 0.225109 0.000000 O\n0.464702 0.964702 0.500000 O\n0.774891 0.774891 0.000000 O\n0.604886 0.104886 0.500000 O\n0.104886 0.604886 0.500000 O\n0.346890 0.346890 0.000000 O\n0.395114 0.895114 0.500000 O\n0.535298 0.035298 0.500000 O\n0.964702 0.464702 0.500000 O\n0.653110 0.653110 0.000000 O\n",
"nsites": 23,
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"elements": [
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"Ti",
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"density": 5.5545550670034345,
"density_atomic": 0.06480896357145982,
"volume": 354.88918094855325,
"volume_molar": 9.29214174727521,
"formula_full": "Ba2 Ca3 Ti4 Tl2 O12",
"formula_reduced": "Ba2Ca3Ti4Tl2O12",
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"spacegroup": 139
},
{
"id": "mp-1235060",
"created_at": "2022-09-04T14:40:27.245365Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.567854 4.567901 3.178338\n0.357276 4.940579 -3.201452\n-4.940516 -0.357274 -3.201441\nLi Mn O F\n1 6 5 7\ndirect\n0.833342 0.941289 0.392053 Li\n0.833335 0.620734 0.712592 Mn\n0.674596 0.366347 0.322464 Mn\n0.333330 0.700073 0.633256 Mn\n0.167169 0.309200 0.314358 Mn\n0.499494 0.018984 0.024129 Mn\n0.992064 0.010878 0.966987 Mn\n0.637226 0.571453 0.566099 O\n0.962455 0.208351 0.234456 O\n0.704213 0.098873 0.124986 O\n0.029438 0.767234 0.761875 O\n0.333333 0.994841 0.338490 O\n0.664631 0.005198 0.680520 F\n0.333333 0.376549 0.956788 F\n0.296211 0.922276 0.899971 F\n0.370460 0.433360 0.411060 F\n0.656900 0.642086 0.036367 F\n0.009771 0.296965 0.691246 F\n0.002031 0.652810 0.328133 F\n",
"nsites": 19,
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"elements": [
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"O",
"F"
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"chemical_system": "F-Li-Mn-O",
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"density_atomic": 0.08185310630711051,
"volume": 232.12313933099307,
"volume_molar": 7.357253782654381,
"formula_full": "Li1 Mn6 O5 F7",
"formula_reduced": "LiMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -140.58785793,
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"updated_at": "2021-11-28T01:35:01.766000Z",
"spacegroup": 5
},
{
"id": "mp-1188047",
"created_at": "2022-09-04T14:40:27.246700Z",
"structure_string": "Y6 Pu2\n1.0\n3.600325 -6.235946 0.000000\n3.600325 6.235946 0.000000\n0.000000 0.000000 5.481661\nY Pu\n6 2\ndirect\n0.168358 0.336715 0.250000 Y\n0.663285 0.831642 0.250000 Y\n0.168358 0.831642 0.250000 Y\n0.831642 0.663285 0.750000 Y\n0.336715 0.168358 0.750000 Y\n0.831642 0.168358 0.750000 Y\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n",
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"elements": [
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],
"chemical_system": "Pu-Y",
"density": 6.89086359885612,
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"volume": 246.14228147369434,
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"formula_full": "Y6 Pu2",
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"formula_anonymous": "AB3",
"energy": -66.30867696,
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"updated_at": "2021-11-28T01:34:50.935000Z",
"spacegroup": 194
},
{
"id": "mp-1202721",
"created_at": "2022-09-04T14:40:27.249197Z",
"structure_string": "Ag4 H24 C8 N20 O16\n1.0\n8.897126 0.000000 0.000000\n0.000000 9.186282 0.000000\n0.000000 5.287472 9.718657\nAg H C N O\n4 24 8 20 16\ndirect\n0.453230 0.311145 0.547653 Ag\n0.046770 0.311145 0.047653 Ag\n0.546770 0.688855 0.452347 Ag\n0.953230 0.688855 0.952347 Ag\n0.405675 0.391203 0.278986 H\n0.094325 0.391203 0.778986 H\n0.594325 0.608797 0.721014 H\n0.905675 0.608797 0.221014 H\n0.658656 0.081545 0.512476 H\n0.841344 0.081545 0.012476 H\n0.341344 0.918455 0.487524 H\n0.158656 0.918455 0.987524 H\n0.723703 0.045550 0.379290 H\n0.776297 0.045550 0.879290 H\n0.276297 0.954450 0.620710 H\n0.223703 0.954450 0.120710 H\n0.392091 0.404028 0.736078 H\n0.107909 0.404028 0.236078 H\n0.607909 0.595972 0.263922 H\n0.892091 0.595972 0.763922 H\n0.338510 0.209356 0.798148 H\n0.161490 0.209356 0.298148 H\n0.661490 0.790644 0.201852 H\n0.838510 0.790644 0.701852 H\n0.515096 0.254238 0.808990 H\n0.984904 0.254238 0.308990 H\n0.484904 0.745762 0.191010 H\n0.015096 0.745762 0.691010 H\n0.549643 0.233304 0.184991 C\n0.950357 0.233304 0.684991 C\n0.450357 0.766696 0.815009 C\n0.049643 0.766696 0.315009 C\n0.557961 0.220608 0.324403 C\n0.942039 0.220608 0.824403 C\n0.442039 0.779392 0.675597 C\n0.057961 0.779392 0.175597 C\n0.448330 0.133215 0.164457 N\n0.051670 0.133215 0.664457 N\n0.551670 0.866785 0.835543 N\n0.948330 0.866785 0.335543 N\n0.637769 0.353955 0.081541 N\n0.862231 0.353955 0.581541 N\n0.362231 0.646045 0.918459 N\n0.137769 0.646045 0.418459 N\n0.474232 0.313382 0.357415 N\n0.025768 0.313382 0.857415 N\n0.525768 0.686618 0.642585 N\n0.974232 0.686618 0.142585 N\n0.654522 0.108225 0.411766 N\n0.845478 0.108225 0.911766 N\n0.345478 0.891775 0.588234 N\n0.154522 0.891775 0.088234 N\n0.422736 0.291315 0.746186 N\n0.077264 0.291315 0.246186 N\n0.577264 0.708685 0.253814 N\n0.922736 0.708685 0.753814 N\n0.361604 0.044632 0.266462 O\n0.138396 0.044632 0.766462 O\n0.638396 0.955368 0.733538 O\n0.861604 0.955368 0.233538 O\n0.438881 0.125724 0.054460 O\n0.061119 0.125724 0.554460 O\n0.561119 0.874276 0.945540 O\n0.938881 0.874276 0.445540 O\n0.722891 0.434546 0.120780 O\n0.777109 0.434546 0.620780 O\n0.277109 0.565454 0.879220 O\n0.222891 0.565454 0.379220 O\n0.633051 0.382525 0.958939 O\n0.866949 0.382525 0.458939 O\n0.366949 0.617475 0.041061 O\n0.133051 0.617475 0.541061 O\n",
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"volume": 794.3204964803556,
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"formula_full": "Ag4 H24 C8 N20 O16",
"formula_reduced": "AgH6C2N5O4",
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"energy": -445.25991076,
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"spacegroup": 14
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{
"id": "mp-1571229",
"created_at": "2022-09-04T14:40:27.251190Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n2.010676 1.988097 4.501552\n1.095457 6.388033 -0.177349\n-6.700734 2.361628 5.040252\nLi V C O\n4 2 4 12\ndirect\n0.215293 0.547163 0.829388 Li\n0.798541 0.041372 0.665533 Li\n0.516436 0.945020 0.332181 Li\n0.596859 0.441391 0.169702 Li\n0.115091 0.993678 0.999826 V\n0.866796 0.494917 0.499955 V\n0.837347 0.391829 0.802133 C\n0.396913 0.893508 0.698353 C\n0.994485 0.095223 0.301321 C\n0.040539 0.595958 0.197883 C\n0.490017 0.946523 0.803200 O\n0.038545 0.444503 0.702045 O\n0.842753 0.337685 0.948944 O\n0.140818 0.889425 0.749886 O\n0.636306 0.392548 0.744079 O\n0.556588 0.844617 0.552112 O\n0.191950 0.544022 0.299933 O\n0.245051 0.042426 0.197835 O\n0.956631 0.145853 0.447773 O\n0.787769 0.097449 0.247995 O\n0.141695 0.647638 0.051120 O\n0.781984 0.596788 0.253720 O\n",
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"formula_full": "Li4 V2 C4 O12",
"formula_reduced": "Li2V(CO3)2",
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{
"id": "mp-1022603",
"created_at": "2022-09-04T14:40:27.259479Z",
"structure_string": "Y2 Hf2 Mg12\n1.0\n5.186518 0.000000 0.000000\n0.000000 6.527247 0.000000\n0.000000 0.000000 11.336484\nY Hf Mg\n2 2 12\ndirect\n0.000000 0.500000 0.331651 Y\n0.000000 0.000000 0.831651 Y\n0.500000 0.500000 0.163939 Hf\n0.500000 0.000000 0.663939 Hf\n0.000000 0.742583 0.084891 Mg\n0.000000 0.257417 0.084891 Mg\n0.000000 0.000000 0.335035 Mg\n0.500000 0.247882 0.417346 Mg\n0.500000 0.752118 0.417346 Mg\n0.500000 0.000000 0.164901 Mg\n0.000000 0.242583 0.584891 Mg\n0.000000 0.757417 0.584891 Mg\n0.000000 0.500000 0.835035 Mg\n0.500000 0.747882 0.917346 Mg\n0.500000 0.252118 0.917346 Mg\n0.500000 0.500000 0.664901 Mg\n",
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{
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}