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{
"id": "mp-1211050",
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"structure_string": "Mg2 P4 O20\n1.0\n9.481054 0.000000 0.000000\n0.000000 5.430834 0.000000\n0.000000 5.109549 6.622995\nMg P O\n2 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.829600 0.692433 0.638111 P\n0.170400 0.307567 0.361889 P\n0.329600 0.307567 0.861889 P\n0.670400 0.692433 0.138111 P\n0.373144 0.021763 0.859777 O\n0.626856 0.978237 0.140223 O\n0.873144 0.978237 0.640223 O\n0.126856 0.021763 0.359777 O\n0.411472 0.247708 0.063791 O\n0.588528 0.752292 0.936209 O\n0.911472 0.752292 0.436209 O\n0.088528 0.247708 0.563791 O\n0.384161 0.616210 0.688895 O\n0.615839 0.383790 0.311105 O\n0.884161 0.383790 0.811105 O\n0.115839 0.616210 0.188895 O\n0.031307 0.953717 0.707142 O\n0.968693 0.046283 0.292858 O\n0.531307 0.046283 0.792858 O\n0.468693 0.953717 0.207142 O\n0.675522 0.740291 0.593254 O\n0.324478 0.259709 0.406746 O\n0.175522 0.259709 0.906746 O\n0.824478 0.740291 0.093254 O\n",
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{
"id": "mp-1182664",
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"structure_string": "Mg4 Be6 P6 H26 O38\n1.0\n10.314879 -0.154187 0.000000\n-5.288304 8.781794 0.000000\n0.000000 0.000000 8.445779\nMg Be P H O\n4 6 6 26 38\ndirect\n0.669259 0.328202 0.583336 Mg\n0.330741 0.671798 0.083336 Mg\n0.670163 0.335965 0.940380 Mg\n0.329837 0.664035 0.440380 Mg\n0.190908 0.095516 0.103233 Be\n0.895741 0.804612 0.106281 Be\n0.910161 0.098549 0.113145 Be\n0.809092 0.904484 0.603233 Be\n0.104259 0.195388 0.606281 Be\n0.089839 0.901451 0.613145 Be\n0.325824 0.158172 0.783503 P\n0.830522 0.682532 0.783987 P\n0.860691 0.181723 0.788449 P\n0.674176 0.841828 0.283503 P\n0.169478 0.317468 0.283987 P\n0.139309 0.818277 0.288449 P\n0.000073 0.000214 0.908015 H\n0.999927 0.999786 0.408015 H\n0.348923 0.055642 0.277937 H\n0.717053 0.636252 0.311142 H\n0.998635 0.998686 0.307757 H\n0.651077 0.944358 0.777937 H\n0.282947 0.363748 0.811142 H\n0.001365 0.001314 0.807757 H\n0.593383 0.138643 0.189230 H\n0.465383 0.387196 0.106077 H\n0.901306 0.550060 0.115311 H\n0.406617 0.861357 0.689230 H\n0.534617 0.612804 0.606077 H\n0.098694 0.449940 0.615311 H\n0.257328 0.407538 0.006517 H\n0.141282 0.585877 0.836812 H\n0.577605 0.899966 0.015830 H\n0.742672 0.592462 0.506517 H\n0.858718 0.414123 0.336812 H\n0.422395 0.100034 0.515830 H\n0.611006 0.541485 0.038233 H\n0.961221 0.457627 0.032727 H\n0.512620 0.036135 0.035156 H\n0.388994 0.458515 0.538233 H\n0.038779 0.542373 0.532727 H\n0.487380 0.963865 0.535156 H\n0.251877 0.260554 0.741598 O\n0.004072 0.776843 0.750873 O\n0.758094 0.997712 0.738722 O\n0.748123 0.739446 0.241598 O\n0.995928 0.223157 0.250873 O\n0.241906 0.002288 0.238722 O\n0.274961 0.095353 0.948782 O\n0.800233 0.714295 0.953981 O\n0.913902 0.187626 0.956407 O\n0.725039 0.904647 0.448782 O\n0.199767 0.285705 0.453981 O\n0.086098 0.812374 0.456407 O\n0.262129 0.032539 0.656317 O\n0.747971 0.732946 0.664330 O\n0.992308 0.249649 0.669077 O\n0.737871 0.967461 0.156317 O\n0.252029 0.267054 0.164330 O\n0.007692 0.750351 0.169077 O\n0.498600 0.257367 0.767261 O\n0.763194 0.509914 0.762685 O\n0.757913 0.245792 0.769889 O\n0.501400 0.742633 0.267261 O\n0.236806 0.490086 0.262685 O\n0.242087 0.754208 0.269889 O\n0.859458 0.439861 0.449631 O\n0.519245 0.131722 0.460329 O\n0.689451 0.515927 0.421708 O\n0.140542 0.560139 0.949631 O\n0.480755 0.868278 0.960329 O\n0.310549 0.484073 0.921708 O\n0.866010 0.443483 0.082055 O\n0.556866 0.142323 0.083513 O\n0.569860 0.433517 0.065982 O\n0.133990 0.556516 0.582055 O\n0.443134 0.857677 0.583513 O\n0.430140 0.566483 0.565982 O\n0.000018 0.995744 0.091807 O\n0.999982 0.004256 0.591807 O\n",
"nsites": 80,
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"volume": 758.1586182325154,
"volume_molar": 5.707172396754137,
"formula_full": "Mg4 Be6 P6 H26 O38",
"formula_reduced": "Mg2Be3P3H13O19",
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"energy": -494.81615247,
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"updated_at": "2021-11-28T01:39:56.907000Z",
"spacegroup": 4
},
{
"id": "mp-1235169",
"created_at": "2022-09-04T14:48:30.608576Z",
"structure_string": "Ba4 Li1 Rh4 O12\n1.0\n5.905716 -0.066742 -0.123346\n-3.010673 5.083872 0.122317\n-0.194748 0.109997 9.984847\nBa Li Rh O\n4 1 4 12\ndirect\n0.668913 0.331778 0.736155 Ba\n0.282736 0.717402 0.286192 Ba\n0.972899 0.028053 0.517373 Ba\n0.028137 0.970865 0.981611 Ba\n0.467790 0.530132 0.117524 Li\n0.357249 0.642013 0.889715 Rh\n0.643085 0.357322 0.384507 Rh\n0.703050 0.295800 0.112783 Rh\n0.317336 0.683080 0.615612 Rh\n0.180974 0.365584 0.741399 O\n0.809832 0.191182 0.290420 O\n0.373957 0.195334 0.224066 O\n0.634553 0.817584 0.741984 O\n0.192724 0.808496 0.771834 O\n0.803749 0.625257 0.223820 O\n0.439979 0.041499 0.512992 O\n0.556198 0.437863 0.958965 O\n0.555929 0.915663 0.039542 O\n0.458525 0.538293 0.476828 O\n0.959355 0.563278 0.512582 O\n0.082616 0.443521 0.039097 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Ba-Li-O-Rh",
"density": 6.471366688349704,
"density_atomic": 0.07056010399893317,
"volume": 297.6186089566635,
"volume_molar": 8.53476740920202,
"formula_full": "Ba4 Li1 Rh4 O12",
"formula_reduced": "Ba4Li(RhO3)4",
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"energy": -139.84345335,
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{
"id": "mp-1036103",
"created_at": "2022-09-04T14:48:29.971593Z",
"structure_string": "Mg14 Mn1 B1 O16\n1.0\n4.243001 0.000000 0.000000\n0.000000 8.485026 0.000000\n0.000000 0.000000 8.566093\nMg Mn B O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.742977 0.000000 Mg\n0.500000 0.257023 0.000000 Mg\n0.500000 0.748816 0.500000 Mg\n0.500000 0.251184 0.500000 Mg\n0.500000 0.000000 0.747913 Mg\n0.500000 0.500000 0.753611 Mg\n0.500000 0.000000 0.252087 Mg\n0.500000 0.500000 0.246389 Mg\n0.000000 0.745973 0.750618 Mg\n0.000000 0.254027 0.750618 Mg\n0.000000 0.745973 0.249382 Mg\n0.000000 0.254027 0.249382 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 B\n0.000000 0.000000 0.744425 O\n0.000000 0.500000 0.749319 O\n0.000000 0.000000 0.255575 O\n0.000000 0.500000 0.250681 O\n0.500000 0.749910 0.751731 O\n0.500000 0.250090 0.751731 O\n0.500000 0.749910 0.248269 O\n0.500000 0.250090 0.248269 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.733777 0.000000 O\n0.000000 0.266223 0.000000 O\n0.000000 0.748604 0.500000 O\n0.000000 0.251396 0.500000 O\n",
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"elements": [
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"density": 3.5645456949512067,
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"volume": 308.3962557802844,
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"formula_full": "Mg14 Mn1 B1 O16",
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{
"id": "mp-1100999",
"created_at": "2022-09-04T14:48:30.068800Z",
"structure_string": "Tl2 Bi2 F8\n1.0\n-3.095692 3.095692 5.613739\n3.095692 -3.095692 5.613739\n3.095692 3.095692 -5.613739\nTl Bi F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.500000 0.500000 0.000000 Bi\n0.250000 0.750000 0.500000 Bi\n0.375000 0.424996 0.549996 F\n0.875000 0.825004 0.450004 F\n0.575004 0.125000 0.950004 F\n0.875000 0.424996 0.049996 F\n0.174996 0.625000 0.049996 F\n0.375000 0.825004 0.950004 F\n0.174996 0.125000 0.549996 F\n0.575004 0.625000 0.450004 F\n",
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"formula_full": "Tl2 Bi2 F8",
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{
"id": "mp-1022698",
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"structure_string": "Mg12 Zr2 Fe2\n1.0\n4.869875 0.000000 0.000000\n0.000000 6.141597 0.000000\n0.000000 0.000000 11.148528\nMg Zr Fe\n12 2 2\ndirect\n0.000000 0.258256 0.075074 Mg\n0.000000 0.741744 0.075074 Mg\n0.000000 0.000000 0.332919 Mg\n0.500000 0.744471 0.421141 Mg\n0.500000 0.255529 0.421141 Mg\n0.500000 0.000000 0.172512 Mg\n0.000000 0.758256 0.575074 Mg\n0.000000 0.241744 0.575074 Mg\n0.000000 0.500000 0.832919 Mg\n0.500000 0.244471 0.921141 Mg\n0.500000 0.755529 0.921141 Mg\n0.500000 0.500000 0.672512 Mg\n0.000000 0.500000 0.310835 Zr\n0.000000 0.000000 0.810835 Zr\n0.500000 0.500000 0.191304 Fe\n0.500000 0.000000 0.691304 Fe\n",
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"formula_full": "Mg12 Zr2 Fe2",
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{
"id": "mp-1217772",
"created_at": "2022-09-04T14:48:30.098415Z",
"structure_string": "Sr2 Sm2 Co2 O8\n1.0\n2.687401 -6.226018 0.000000\n2.687401 6.226018 0.000000\n0.000000 0.000000 5.398876\nSr Sm Co O\n2 2 2 8\ndirect\n0.895579 0.104421 0.250000 Sr\n0.104421 0.895579 0.750000 Sr\n0.386143 0.613857 0.750000 Sm\n0.613857 0.386143 0.250000 Sm\n0.249609 0.750391 0.250000 Co\n0.750391 0.249609 0.750000 Co\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.571335 0.428665 0.750000 O\n0.089248 0.910752 0.250000 O\n0.428665 0.571335 0.250000 O\n0.910752 0.089248 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.634417080337111,
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"volume": 180.66590248942012,
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"formula_full": "Sr2 Sm2 Co2 O8",
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"formula_anonymous": "ABCD4",
"energy": -104.40545792,
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"updated_at": "2021-11-28T01:39:46.470000Z",
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{
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