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{
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"results": [
{
"id": "mp-567530",
"created_at": "2022-09-04T14:43:07.314783Z",
"structure_string": "K4 Mn4 Cl12\n1.0\n3.903595 0.000000 0.000000\n0.000000 8.924018 0.000000\n0.000000 0.000000 14.612946\nK Mn Cl\n4 4 12\ndirect\n0.750000 0.563461 0.824414 K\n0.250000 0.936539 0.324414 K\n0.250000 0.436539 0.175586 K\n0.750000 0.063461 0.675586 K\n0.250000 0.165242 0.943901 Mn\n0.250000 0.665242 0.556099 Mn\n0.750000 0.334758 0.443901 Mn\n0.750000 0.834758 0.056099 Mn\n0.250000 0.520433 0.402435 Cl\n0.250000 0.674442 0.996124 Cl\n0.750000 0.479567 0.597565 Cl\n0.750000 0.722847 0.206922 Cl\n0.250000 0.277153 0.793078 Cl\n0.750000 0.979567 0.902435 Cl\n0.250000 0.020433 0.097565 Cl\n0.750000 0.222847 0.293078 Cl\n0.750000 0.325558 0.003876 Cl\n0.250000 0.777153 0.706922 Cl\n0.750000 0.825558 0.496124 Cl\n0.250000 0.174442 0.503876 Cl\n",
"nsites": 20,
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"elements": [
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"density": 2.614771530649271,
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"volume": 509.0529634987369,
"volume_molar": 15.32794300242268,
"formula_full": "K4 Mn4 Cl12",
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"updated_at": "2021-11-28T01:36:06.189000Z",
"spacegroup": 62
},
{
"id": "mp-707377",
"created_at": "2022-09-04T14:48:26.664457Z",
"structure_string": "Rb8 H8 S8 O32\n1.0\n4.783171 0.000000 0.000000\n0.000000 14.697237 0.000000\n0.000000 7.415609 13.191864\nRb H S O\n8 8 8 32\ndirect\n0.939734 0.877567 0.909795 Rb\n0.060266 0.877567 0.409795 Rb\n0.536995 0.618333 0.838921 Rb\n0.463005 0.618333 0.338921 Rb\n0.320438 0.121005 0.591242 Rb\n0.679562 0.121005 0.091242 Rb\n0.862113 0.394873 0.677206 Rb\n0.137887 0.394873 0.177206 Rb\n0.369810 0.873149 0.619946 H\n0.630190 0.873149 0.119946 H\n0.672090 0.731199 0.551995 H\n0.327910 0.731199 0.051995 H\n0.058734 0.164866 0.782765 H\n0.941266 0.164866 0.282765 H\n0.455776 0.354488 0.888817 H\n0.544224 0.354488 0.388817 H\n0.935837 0.864764 0.677057 S\n0.064163 0.864764 0.177057 S\n0.358481 0.614765 0.596365 S\n0.641519 0.614765 0.096365 S\n0.464915 0.106472 0.848404 S\n0.535085 0.106472 0.348404 S\n0.047612 0.364550 0.945508 S\n0.952388 0.364550 0.445508 S\n0.864466 0.955856 0.687722 O\n0.135534 0.955856 0.187722 O\n0.704493 0.833404 0.632556 O\n0.295507 0.833404 0.132556 O\n0.048798 0.777536 0.770200 O\n0.951202 0.777536 0.270200 O\n0.178361 0.903191 0.592665 O\n0.821639 0.903191 0.092665 O\n0.299310 0.553481 0.545977 O\n0.700690 0.553481 0.045977 O\n0.541371 0.560806 0.684575 O\n0.458629 0.560806 0.184575 O\n0.547323 0.713119 0.511128 O\n0.452677 0.713119 0.011128 O\n0.114882 0.663963 0.612814 O\n0.885118 0.663963 0.112814 O\n0.451533 0.005799 0.849576 O\n0.548467 0.005799 0.349576 O\n0.365938 0.101953 0.941130 O\n0.634062 0.101953 0.441130 O\n0.257562 0.183140 0.758091 O\n0.742438 0.183140 0.258091 O\n0.735387 0.159482 0.812282 O\n0.264613 0.159482 0.312282 O\n0.063587 0.471653 0.927880 O\n0.936413 0.471653 0.427880 O\n0.255004 0.355192 0.867772 O\n0.744996 0.355192 0.367772 O\n0.132272 0.286305 0.048371 O\n0.867728 0.286305 0.548371 O\n0.778315 0.339286 0.915239 O\n0.221685 0.339286 0.415239 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S",
"density": 2.61478154507267,
"density_atomic": 0.060385164938849066,
"volume": 927.3800950400675,
"volume_molar": 9.972881197059758,
"formula_full": "Rb8 H8 S8 O32",
"formula_reduced": "RbHSO4",
"formula_anonymous": "ABCD4",
"energy": -334.41463097,
"energy_per_atom": -5.971689838750001,
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"total_magnetization": 9.21e-05,
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"updated_at": "2021-11-28T01:39:36.934000Z",
"spacegroup": 7
},
{
"id": "mp-1224668",
"created_at": "2022-09-04T14:39:35.589215Z",
"structure_string": "H2 W4 C18 N2 O20\n1.0\n3.483949 7.496372 0.000000\n-3.483949 7.496372 0.000000\n0.000000 3.366527 15.824115\nH W C N O\n2 4 18 2 20\ndirect\n0.669807 0.330193 0.000000 H\n0.334872 0.665128 0.500000 H\n0.728222 0.148252 0.105610 W\n0.851748 0.271778 0.894390 W\n0.271611 0.847463 0.396996 W\n0.152537 0.728389 0.603004 W\n0.735188 0.932358 0.051927 C\n0.067642 0.264812 0.948073 C\n0.264388 0.065686 0.448582 C\n0.934314 0.735612 0.551418 C\n0.059452 0.947035 0.096817 C\n0.052965 0.940548 0.903183 C\n0.942890 0.051073 0.404183 C\n0.948927 0.057110 0.595817 C\n0.393561 0.355583 0.112903 C\n0.644417 0.606439 0.887097 C\n0.603120 0.644432 0.388537 C\n0.355568 0.396880 0.611463 C\n0.722685 0.371788 0.153516 C\n0.628212 0.277315 0.846484 C\n0.277521 0.629675 0.348201 C\n0.370325 0.722479 0.651799 C\n0.277952 0.980882 0.280973 C\n0.019118 0.722048 0.719027 C\n0.722185 0.022147 0.216175 N\n0.977853 0.277815 0.783825 N\n0.210779 0.467756 0.117751 O\n0.532244 0.789221 0.882249 O\n0.787732 0.534298 0.381470 O\n0.465702 0.212268 0.618530 O\n0.242966 0.832670 0.094052 O\n0.167330 0.757034 0.905948 O\n0.758088 0.166781 0.404873 O\n0.833219 0.241912 0.595127 O\n0.714715 0.946883 0.284231 O\n0.053117 0.285285 0.715769 O\n0.285172 0.057300 0.212220 O\n0.942700 0.714828 0.787780 O\n0.738263 0.811390 0.024290 O\n0.188610 0.261737 0.975710 O\n0.261688 0.188337 0.475307 O\n0.811663 0.738312 0.524693 O\n0.721188 0.491192 0.181055 O\n0.508808 0.278812 0.818945 O\n0.279379 0.510442 0.318010 O\n0.489558 0.720621 0.681990 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-W",
"density": 2.6148347172811848,
"density_atomic": 0.05565260360081619,
"volume": 826.5561181997489,
"volume_molar": 10.820950630082796,
"formula_full": "H2 W4 C18 N2 O20",
"formula_reduced": "HW2C9NO10",
"formula_anonymous": "ABC2D9E10",
"energy": -371.11386658,
"energy_per_atom": -8.06769275173913,
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"band_gap": 0.1644999999999999,
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"updated_at": "2021-11-28T01:34:32.481000Z",
"spacegroup": 5
},
{
"id": "mp-1185701",
"created_at": "2022-09-04T14:46:06.357350Z",
"structure_string": "Mg16 Al12 Re1\n1.0\n7.719300 -4.456740 3.151392\n-0.162744 8.443680 2.885632\n-7.393813 -4.080899 2.885632\nMg Al Re\n16 12 1\ndirect\n0.007403 0.359800 0.000000 Mg\n0.569629 0.259281 0.000000 Mg\n0.987178 0.000001 0.000001 Mg\n0.318822 0.597135 0.000001 Mg\n0.569629 0.000000 0.259281 Mg\n0.680063 0.673764 0.274231 Mg\n0.006299 0.600468 0.326236 Mg\n0.007403 0.000000 0.359800 Mg\n0.405833 0.725770 0.399533 Mg\n0.721688 0.402867 0.402867 Mg\n0.318822 0.000000 0.597135 Mg\n0.006299 0.326237 0.600467 Mg\n0.647603 0.640199 0.640198 Mg\n0.680063 0.274232 0.673764 Mg\n0.405833 0.399534 0.725770 Mg\n0.310348 0.740720 0.740720 Mg\n0.652698 0.806995 0.000000 Al\n0.811047 0.611546 0.000001 Al\n0.367414 0.362516 0.182273 Al\n0.185140 0.817726 0.180241 Al\n0.845702 0.193006 0.193005 Al\n0.367414 0.182273 0.362516 Al\n0.199501 0.388456 0.388456 Al\n0.811047 0.000000 0.611546 Al\n0.004899 0.819759 0.637486 Al\n0.652698 0.000000 0.806995 Al\n0.004899 0.637486 0.819759 Al\n0.185140 0.180242 0.817726 Al\n0.269497 0.999999 0.000000 Re\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Re"
],
"chemical_system": "Al-Mg-Re",
"density": 2.6148438919719044,
"density_atomic": 0.05080424160870828,
"volume": 570.818480538624,
"volume_molar": 11.853618062803156,
"formula_full": "Mg16 Al12 Re1",
"formula_reduced": "Mg16Al12Re",
"formula_anonymous": "AB12C16",
"energy": -82.6078229,
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"updated_at": "2021-11-28T01:37:26.342000Z",
"spacegroup": 160
},
{
"id": "mp-31817",
"created_at": "2022-09-04T14:42:48.794854Z",
"structure_string": "Li4 Fe2 P8 O24\n1.0\n7.158192 4.618348 0.000000\n-7.158192 4.618348 0.000000\n0.000000 1.027148 7.407286\nLi Fe P O\n4 2 8 24\ndirect\n0.485900 0.185477 0.710166 Li\n0.514100 0.814523 0.289834 Li\n0.814523 0.514100 0.789834 Li\n0.185477 0.485900 0.210166 Li\n0.865126 0.134874 0.250000 Fe\n0.134874 0.865126 0.750000 Fe\n0.442927 0.768886 0.880905 P\n0.789579 0.934759 0.668315 P\n0.065241 0.210421 0.831685 P\n0.768886 0.442927 0.380905 P\n0.231114 0.557073 0.619095 P\n0.934759 0.789579 0.168315 P\n0.557073 0.231114 0.119095 P\n0.210421 0.065241 0.331685 P\n0.612897 0.090267 0.180592 O\n0.167903 0.353210 0.661156 O\n0.293213 0.035177 0.494006 O\n0.706787 0.964823 0.505994 O\n0.381669 0.618331 0.750000 O\n0.964823 0.706787 0.005994 O\n0.353210 0.167903 0.161156 O\n0.909733 0.387103 0.319408 O\n0.035177 0.293213 0.994006 O\n0.095525 0.159495 0.347185 O\n0.090267 0.612897 0.680592 O\n0.618331 0.381669 0.250000 O\n0.688134 0.394197 0.573599 O\n0.605803 0.311866 0.926401 O\n0.832097 0.646790 0.338844 O\n0.904475 0.840505 0.652815 O\n0.311866 0.605803 0.426401 O\n0.387103 0.909733 0.819408 O\n0.116337 0.883663 0.250000 O\n0.840505 0.904475 0.152815 O\n0.883663 0.116337 0.750000 O\n0.159495 0.095525 0.847185 O\n0.646790 0.832097 0.838844 O\n0.394197 0.688134 0.073599 O\n",
"nsites": 38,
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"formula_full": "Li4 Fe2 P8 O24",
"formula_reduced": "Li2Fe(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -284.22795208,
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"updated_at": "2021-11-28T01:35:56.284000Z",
"spacegroup": 15
},
{
"id": "mp-1026759",
"created_at": "2022-09-04T14:46:10.571319Z",
"structure_string": "La1 Mg14 Mo1\n1.0\n6.500987 0.243269 0.000000\n-3.039816 5.265116 0.000000\n0.000000 0.000000 10.443549\nLa Mg Mo\n1 14 1\ndirect\n0.152230 0.326115 0.125000 La\n0.165838 0.332918 0.625000 Mg\n0.159875 0.829937 0.625000 Mg\n0.651994 0.320884 0.125000 Mg\n0.660968 0.333106 0.625000 Mg\n0.651994 0.831109 0.125000 Mg\n0.660968 0.827861 0.625000 Mg\n0.338089 0.161117 0.376299 Mg\n0.338089 0.161117 0.873701 Mg\n0.338089 0.676973 0.376299 Mg\n0.338089 0.676973 0.873701 Mg\n0.833198 0.166600 0.388367 Mg\n0.833198 0.166600 0.861633 Mg\n0.854518 0.677260 0.357943 Mg\n0.854518 0.677260 0.892057 Mg\n0.168346 0.834172 0.125000 Mo\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "La-Mg-Mo",
"density": 2.615085813317152,
"density_atomic": 0.043812877779739884,
"volume": 365.18943312595593,
"volume_molar": 13.745138564681959,
"formula_full": "La1 Mg14 Mo1",
"formula_reduced": "LaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -36.39663092,
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"spacegroup": 38
},
{
"id": "mp-1226443",
"created_at": "2022-09-04T14:41:50.453204Z",
"structure_string": "K4 P8 Pt2 Br2 O22\n1.0\n0.000000 8.117677 8.290916\n6.161496 0.000000 8.290916\n6.161496 8.117677 0.000000\nK P Pt Br O\n4 8 2 2 22\ndirect\n0.204685 0.295315 0.295315 K\n0.704685 0.795315 0.795315 K\n0.692135 0.721945 0.307865 K\n0.278055 0.307865 0.721945 K\n0.203753 0.026214 0.612040 P\n0.555101 0.140615 0.295062 P\n0.859385 0.444899 0.990778 P\n0.973786 0.796247 0.842007 P\n0.704938 0.990778 0.444899 P\n0.387960 0.842007 0.796247 P\n0.157993 0.612040 0.026214 P\n0.009222 0.295062 0.140615 P\n0.990540 0.009460 0.850536 Pt\n0.149464 0.850536 0.009460 Pt\n0.759117 0.240883 0.838812 Br\n0.161188 0.838812 0.240883 Br\n0.212337 0.988093 0.478710 O\n0.488251 0.315686 0.258639 O\n0.181286 0.180645 0.622225 O\n0.515393 0.054427 0.248715 O\n0.945573 0.484607 0.818535 O\n0.819355 0.818714 0.984156 O\n0.011907 0.787663 0.679141 O\n0.684314 0.511749 0.062576 O\n0.741361 0.062576 0.511749 O\n0.521290 0.679141 0.787663 O\n0.751285 0.818535 0.484607 O\n0.377775 0.984156 0.818714 O\n0.015844 0.622225 0.180645 O\n0.181465 0.248715 0.054427 O\n0.937424 0.258639 0.315686 O\n0.320859 0.478710 0.988093 O\n0.515346 0.098040 0.484654 O\n0.901960 0.484654 0.098040 O\n0.348045 0.871052 0.651955 O\n0.745454 0.040477 0.254546 O\n0.959523 0.254546 0.040477 O\n0.128948 0.651955 0.871052 O\n",
"nsites": 38,
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"elements": [
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"volume": 829.3740609752076,
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"formula_full": "K4 P8 Pt2 Br2 O22",
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"spacegroup": 42
},
{
"id": "mp-1096901",
"created_at": "2022-09-04T14:43:39.472452Z",
"structure_string": "Cr4 N8\n1.0\n0.614331 -5.507617 -0.133041\n5.427397 -0.221115 -2.636208\n-0.020839 -0.016565 6.840026\nCr N\n4 8\ndirect\n0.794555 0.124305 0.636622 Cr\n0.957560 0.675526 0.205234 Cr\n0.300936 0.313520 0.990517 Cr\n0.726098 0.166603 0.208790 Cr\n0.987284 0.242679 0.887654 N\n0.266585 0.644095 0.154567 N\n0.518358 0.207562 0.780196 N\n0.827920 0.856678 0.071072 N\n0.885792 0.807822 0.481207 N\n0.890973 0.343401 0.091126 N\n0.413688 0.199973 0.171064 N\n0.777632 0.290356 0.485572 N\n",
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"volume": 203.21626801811198,
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"formula_full": "Cr4 N8",
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