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{
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{
"id": "mp-759008",
"created_at": "2022-09-04T14:44:22.205254Z",
"structure_string": "Li4 Mn8 C8 O32\n1.0\n6.407334 0.000000 0.124382\n0.000000 9.248582 0.000000\n0.107683 0.000000 9.344738\nLi Mn C O\n4 8 8 32\ndirect\n0.126032 0.317622 0.899023 Li\n0.373968 0.817622 0.600977 Li\n0.626032 0.182378 0.399023 Li\n0.873968 0.682378 0.100977 Li\n0.124719 0.948071 0.877272 Mn\n0.127611 0.570138 0.384636 Mn\n0.375281 0.448071 0.622728 Mn\n0.372389 0.070138 0.115364 Mn\n0.627611 0.929862 0.884636 Mn\n0.624719 0.551929 0.377272 Mn\n0.872389 0.429862 0.615364 Mn\n0.875281 0.051929 0.122728 Mn\n0.135397 0.640219 0.839513 C\n0.120730 0.866286 0.332406 C\n0.364603 0.140219 0.660487 C\n0.379270 0.366286 0.167594 C\n0.620730 0.633714 0.832406 C\n0.635397 0.859781 0.339513 C\n0.879270 0.133714 0.667594 C\n0.864603 0.359781 0.160487 C\n0.150520 0.519274 0.757775 O\n0.147807 0.762731 0.768495 O\n0.104883 0.628239 0.969459 O\n0.104242 0.115399 0.999298 O\n0.110380 0.985752 0.249541 O\n0.096850 0.742440 0.265202 O\n0.155155 0.874586 0.461416 O\n0.141924 0.400646 0.505648 O\n0.395758 0.615399 0.500702 O\n0.395117 0.128239 0.530541 O\n0.352193 0.262731 0.731505 O\n0.349481 0.019274 0.742225 O\n0.358076 0.900646 0.994352 O\n0.344845 0.374586 0.038584 O\n0.403150 0.242440 0.234798 O\n0.389620 0.485752 0.250459 O\n0.610380 0.514248 0.749541 O\n0.596850 0.757560 0.765202 O\n0.655155 0.625414 0.961416 O\n0.641924 0.099354 0.005648 O\n0.650519 0.980726 0.257775 O\n0.647807 0.737269 0.268495 O\n0.604883 0.871761 0.469459 O\n0.604242 0.384601 0.499298 O\n0.858076 0.599354 0.494352 O\n0.844845 0.125414 0.538584 O\n0.903150 0.257560 0.734798 O\n0.889620 0.014248 0.750459 O\n0.895758 0.884601 0.000702 O\n0.895117 0.371761 0.030541 O\n0.852193 0.237269 0.231505 O\n0.849481 0.480726 0.242225 O\n",
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"elements": [
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"density": 3.225301353912383,
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"volume": 553.63365549917,
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"formula_full": "Li4 Mn8 C8 O32",
"formula_reduced": "LiMn2(CO4)2",
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"updated_at": "2021-11-28T01:36:29.020000Z",
"spacegroup": 14
},
{
"id": "mp-1099761",
"created_at": "2022-09-04T14:44:22.274871Z",
"structure_string": "Sr4 Cu4 O10\n1.0\n-2.759173 2.764489 7.953017\n2.759173 -2.764489 7.953017\n2.759173 2.764489 -7.953017\nSr Cu O\n4 4 10\ndirect\n0.386312 0.885384 0.490410 Sr\n0.605026 0.114616 0.500929 Sr\n0.886312 0.395902 0.500929 Sr\n0.105026 0.604098 0.490410 Sr\n0.994775 0.000000 0.994775 Cu\n0.494775 0.500000 0.994775 Cu\n0.775825 0.806430 0.082255 Cu\n0.275825 0.193570 0.969395 Cu\n0.752186 0.752371 0.495453 O\n0.743081 0.247629 0.999815 O\n0.252186 0.756734 0.999815 O\n0.243081 0.243266 0.495453 O\n0.850689 0.829752 0.957250 O\n0.127499 0.170248 0.020937 O\n0.350689 0.393438 0.020937 O\n0.627499 0.606562 0.957250 O\n0.100607 0.889105 0.489712 O\n0.600607 0.110895 0.211502 O\n",
"nsites": 18,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-O-Sr",
"density": 5.232757804853412,
"density_atomic": 0.07417999593866874,
"volume": 242.65301948630753,
"volume_molar": 8.118281328808706,
"formula_full": "Sr4 Cu4 O10",
"formula_reduced": "Sr2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -106.96505831000002,
"energy_per_atom": -5.942503239444445,
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"total_magnetization": 5.1e-06,
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"updated_at": "2021-11-28T01:36:42.018000Z",
"spacegroup": 46
},
{
"id": "mp-1521896",
"created_at": "2022-09-04T14:44:22.353601Z",
"structure_string": "Ba1 La1 Eu1 W1 O6\n1.0\n0.000000 -4.343473 -4.343473\n4.343473 -0.000000 -4.343473\n4.343473 -4.343473 -0.000000\nBa La Eu W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n-0.000000 -0.000000 -0.000000 La\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 W\n0.729413 0.270587 0.270587 O\n0.270587 0.729413 0.729413 O\n0.729413 0.270587 0.729413 O\n0.270587 0.729413 0.270587 O\n0.729413 0.729413 0.270587 O\n0.270587 0.270587 0.729413 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.173996215911715,
"density_atomic": 0.061018092336387816,
"volume": 163.88581840400397,
"volume_molar": 9.869434669967106,
"formula_full": "Ba1 La1 Eu1 W1 O6",
"formula_reduced": "BaLaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -88.98885559,
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"updated_at": "2021-11-28T01:36:26.768000Z",
"spacegroup": 216
},
{
"id": "mp-433",
"created_at": "2022-09-04T14:44:22.204344Z",
"structure_string": "Dy8 Al8\n1.0\n5.632141 0.000000 0.000000\n0.000000 5.852481 0.000000\n0.000000 0.000000 11.439203\nDy Al\n8 8\ndirect\n0.750000 0.163679 0.482441 Dy\n0.250000 0.836321 0.517559 Dy\n0.250000 0.163679 0.017559 Dy\n0.750000 0.836321 0.982441 Dy\n0.750000 0.400742 0.168322 Dy\n0.250000 0.599258 0.831678 Dy\n0.250000 0.400742 0.331678 Dy\n0.750000 0.599258 0.668322 Dy\n0.750000 0.662963 0.401378 Al\n0.250000 0.337037 0.598622 Al\n0.250000 0.662963 0.098622 Al\n0.750000 0.337037 0.901378 Al\n0.500000 0.931654 0.250000 Al\n0.000000 0.068346 0.750000 Al\n0.500000 0.068346 0.750000 Al\n0.000000 0.931654 0.250000 Al\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-Dy",
"density": 6.67569811103477,
"density_atomic": 0.04243367877086728,
"volume": 377.0589886018733,
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"formula_full": "Dy8 Al8",
"formula_reduced": "DyAl",
"formula_anonymous": "AB",
"energy": -73.46891809,
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"updated_at": "2021-11-28T01:36:32.018000Z",
"spacegroup": 57
},
{
"id": "mp-1275132",
"created_at": "2022-09-04T14:44:22.210119Z",
"structure_string": "Co4 Ni2 O8\n1.0\n4.193501 0.003394 4.133800\n-0.019150 4.193107 4.163525\n0.005296 0.050372 8.266495\nCo Ni O\n4 2 8\ndirect\n0.750016 0.750013 0.874975 Co\n0.750000 0.250004 0.375001 Co\n0.250013 0.749995 0.374980 Co\n0.250000 0.250011 0.374993 Co\n0.497974 0.516317 0.747779 Ni\n0.001947 0.983605 0.002396 Ni\n0.286971 0.248177 0.586773 O\n0.288638 0.705256 0.128251 O\n0.706634 0.248590 0.140991 O\n0.737382 0.707832 0.134654 O\n0.213021 0.251815 0.163229 O\n0.211395 0.794754 0.621692 O\n0.793370 0.251451 0.608982 O\n0.762640 0.792181 0.615305 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Ni-O",
"density": 5.533317209817136,
"density_atomic": 0.09696517983976853,
"volume": 144.38172571983569,
"volume_molar": 6.210621967546878,
"formula_full": "Co4 Ni2 O8",
"formula_reduced": "Co2NiO4",
"formula_anonymous": "AB2C4",
"energy": -96.06645943,
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"updated_at": "2021-11-28T01:36:25.941000Z",
"spacegroup": 2
},
{
"id": "mp-1229021",
"created_at": "2022-09-04T14:44:22.227499Z",
"structure_string": "Cs2 V2 Cu2 F12\n1.0\n-3.617214 3.809978 5.356327\n3.617214 -3.809978 5.356327\n3.617214 3.809978 -5.356327\nCs V Cu F\n2 2 2 12\ndirect\n0.371563 0.621563 0.750000 Cs\n0.628437 0.378437 0.250000 Cs\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.312325 0.062325 0.250000 F\n0.933694 0.683694 0.250000 F\n0.331720 0.685313 0.260571 F\n0.924742 0.071149 0.239429 F\n0.331720 0.071149 0.646407 F\n0.924742 0.685313 0.853593 F\n0.687675 0.937675 0.750000 F\n0.066306 0.316306 0.750000 F\n0.668280 0.314687 0.739429 F\n0.075258 0.928851 0.760571 F\n0.668280 0.928851 0.353593 F\n0.075258 0.314687 0.146407 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.06465334974711,
"density_atomic": 0.06096053366279943,
"volume": 295.2730056394556,
"volume_molar": 9.878753347717087,
"formula_full": "Cs2 V2 Cu2 F12",
"formula_reduced": "CsVCuF6",
"formula_anonymous": "ABCD6",
"energy": -100.71709189,
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"updated_at": "2021-11-28T01:36:37.199000Z",
"spacegroup": 74
},
{
"id": "mp-1177655",
"created_at": "2022-09-04T14:44:22.220797Z",
"structure_string": "Li6 Mn6 P16 O58\n1.0\n4.860755 8.493004 0.000000\n-4.860755 8.493004 0.000000\n0.000000 0.229330 14.108487\nLi Mn P O\n6 6 16 58\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.770029 0.904888 0.065124 Li\n0.904888 0.770029 0.565124 Li\n0.095112 0.229971 0.434876 Li\n0.229971 0.095112 0.934876 Li\n0.559234 0.997094 0.250934 Mn\n0.440766 0.002906 0.749066 Mn\n0.997094 0.559234 0.750934 Mn\n0.002906 0.440766 0.249066 Mn\n0.435151 0.564849 0.250000 Mn\n0.564849 0.435151 0.750000 Mn\n0.772143 0.906558 0.845069 P\n0.906558 0.772143 0.345069 P\n0.306155 0.907172 0.335149 P\n0.664217 0.665504 0.637512 P\n0.665504 0.664217 0.137512 P\n0.308009 0.777501 0.840699 P\n0.222499 0.691991 0.659301 P\n0.907172 0.306155 0.835149 P\n0.092828 0.693845 0.164851 P\n0.777501 0.308009 0.340699 P\n0.691991 0.222499 0.159301 P\n0.335783 0.334496 0.362488 P\n0.334496 0.335783 0.862488 P\n0.693845 0.092828 0.664851 P\n0.093442 0.227857 0.654931 P\n0.227857 0.093442 0.154931 P\n0.786387 0.013323 0.762097 O\n0.795718 0.000150 0.584184 O\n0.735360 0.918078 0.334867 O\n0.013323 0.786387 0.262097 O\n0.000150 0.795718 0.084184 O\n0.918078 0.735360 0.834867 O\n0.618109 0.902455 0.829281 O\n0.665941 0.819828 0.162933 O\n0.465511 0.905739 0.329031 O\n0.215694 0.025702 0.062560 O\n0.213613 0.986677 0.237903 O\n0.336456 0.919964 0.837023 O\n0.819828 0.665941 0.662933 O\n0.902455 0.618109 0.329281 O\n0.513053 0.811413 0.676567 O\n0.646143 0.680843 0.529530 O\n0.680843 0.646143 0.029530 O\n0.511856 0.677483 0.178151 O\n0.905739 0.465511 0.829031 O\n0.811413 0.513053 0.176567 O\n0.337851 0.736075 0.336295 O\n0.199295 0.800705 0.750000 O\n0.201091 0.789486 0.573614 O\n0.210514 0.798909 0.926386 O\n0.463494 0.618138 0.830683 O\n0.677483 0.511856 0.678151 O\n0.263925 0.662149 0.163705 O\n0.618138 0.463494 0.330683 O\n0.919964 0.336456 0.337023 O\n0.974298 0.784306 0.437440 O\n0.025702 0.215694 0.562560 O\n0.986677 0.213613 0.737903 O\n0.080036 0.663544 0.662977 O\n0.381862 0.536506 0.669317 O\n0.736075 0.337851 0.836295 O\n0.322517 0.488144 0.321849 O\n0.536506 0.381862 0.169317 O\n0.789486 0.201091 0.073614 O\n0.798909 0.210514 0.426386 O\n0.800705 0.199295 0.250000 O\n0.662149 0.263925 0.663705 O\n0.188587 0.486947 0.823433 O\n0.094261 0.534489 0.170969 O\n0.488144 0.322517 0.821849 O\n0.353857 0.319157 0.470470 O\n0.319157 0.353857 0.970470 O\n0.486947 0.188587 0.323433 O\n0.097545 0.381891 0.670719 O\n0.180172 0.334059 0.337067 O\n0.663544 0.080036 0.162977 O\n0.784306 0.974298 0.937440 O\n0.534489 0.094261 0.670969 O\n0.334059 0.180172 0.837067 O\n0.381891 0.097545 0.170719 O\n0.081922 0.264640 0.165133 O\n0.999850 0.204282 0.915816 O\n0.264640 0.081922 0.665133 O\n0.204282 0.999850 0.415816 O\n",
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"elements": [
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"volume_molar": 8.156952801199113,
"formula_full": "Li6 Mn6 P16 O58",
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"energy": -639.06097962,
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:44:22.354262Z",
"structure_string": "Ho1 Al3 Cu1\n1.0\n0.000000 -4.127344 0.000000\n-4.133950 0.000000 0.000000\n-2.066975 -2.063672 -5.341464\nHo Al Cu\n1 3 1\ndirect\n0.995117 0.995117 0.009766 Ho\n0.401205 0.401205 0.197590 Al\n0.741698 0.241698 0.516604 Al\n0.241793 0.741793 0.516414 Al\n0.620187 0.620187 0.759626 Cu\n",
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{
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"structure_string": "Fe8 O6 F10\n1.0\n4.783674 0.000000 0.000000\n-0.267450 7.810360 0.000000\n-0.227759 -1.920892 7.607177\nFe O F\n8 6 10\ndirect\n0.503322 0.880632 0.644608 Fe\n0.471620 0.614999 0.849410 Fe\n0.497760 0.372874 0.120205 Fe\n0.564625 0.135587 0.387845 Fe\n0.985083 0.773337 0.249702 Fe\n0.001053 0.496439 0.493040 Fe\n0.009024 0.248854 0.754624 Fe\n0.968385 0.986288 0.001098 Fe\n0.796960 0.972253 0.234858 O\n0.683232 0.829335 0.844234 O\n0.698015 0.358823 0.344522 O\n0.692889 0.092860 0.603993 O\n0.287612 0.648379 0.637685 O\n0.318239 0.406067 0.910296 O\n0.799129 0.477438 0.713494 F\n0.804672 0.721835 0.461564 F\n0.794199 0.230040 0.987931 F\n0.709718 0.598986 0.099299 F\n0.304947 0.153057 0.156361 F\n0.299723 0.901797 0.403049 F\n0.206033 0.018978 0.783310 F\n0.191386 0.537123 0.272913 F\n0.210116 0.766639 0.035736 F\n0.202264 0.277380 0.510225 F\n",
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