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{
"id": "mp-1210437",
"created_at": "2022-09-04T14:45:58.573111Z",
"structure_string": "Nd9 Ni26 P12\n1.0\n7.190456 -12.454235 0.000000\n7.190456 12.454235 0.000000\n0.000000 0.000000 3.868751\nNd Ni P\n9 26 12\ndirect\n0.190936 0.809064 0.500000 Nd\n0.190936 0.381872 0.500000 Nd\n0.618128 0.809064 0.500000 Nd\n0.907481 0.092519 0.500000 Nd\n0.907481 0.814963 0.500000 Nd\n0.185037 0.092519 0.500000 Nd\n0.575657 0.424343 0.000000 Nd\n0.575657 0.151313 0.000000 Nd\n0.848687 0.424343 0.000000 Nd\n0.808950 0.191050 0.000000 Ni\n0.808950 0.617899 0.000000 Ni\n0.382101 0.191050 0.000000 Ni\n0.400398 0.599602 0.500000 Ni\n0.400398 0.800797 0.500000 Ni\n0.199203 0.599602 0.500000 Ni\n0.278022 0.721978 0.000000 Ni\n0.278022 0.556044 0.000000 Ni\n0.443956 0.721978 0.000000 Ni\n0.097705 0.902295 0.000000 Ni\n0.097705 0.195411 0.000000 Ni\n0.804589 0.902295 0.000000 Ni\n0.379750 0.052352 0.500000 Ni\n0.947648 0.327398 0.500000 Ni\n0.947648 0.620250 0.500000 Ni\n0.672602 0.620250 0.500000 Ni\n0.672602 0.052352 0.500000 Ni\n0.379750 0.327398 0.500000 Ni\n0.076555 0.454602 0.000000 Ni\n0.545398 0.621952 0.000000 Ni\n0.545398 0.923445 0.000000 Ni\n0.378048 0.923445 0.000000 Ni\n0.378048 0.454602 0.000000 Ni\n0.076555 0.621952 0.000000 Ni\n0.666667 0.333333 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.486332 0.513668 0.500000 P\n0.486332 0.972664 0.500000 P\n0.027336 0.513668 0.500000 P\n0.996198 0.275342 0.000000 P\n0.724658 0.720857 0.000000 P\n0.724658 0.003802 0.000000 P\n0.279143 0.003802 0.000000 P\n0.279143 0.275342 0.000000 P\n0.996198 0.720857 0.000000 P\n0.758984 0.241016 0.500000 P\n0.758984 0.517967 0.500000 P\n0.482033 0.241016 0.500000 P\n",
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"spacegroup": 187
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{
"id": "mp-775976",
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"structure_string": "Li9 Ni9 B9 O27\n1.0\n3.125229 0.000000 0.000000\n0.171625 14.082346 0.000000\n0.122965 7.026875 12.207486\nLi Ni B O\n9 9 9 27\ndirect\n0.493993 0.098254 0.126261 Li\n0.512522 0.107798 0.435502 Li\n0.446839 0.455708 0.108290 Li\n0.479564 0.128212 0.772360 Li\n0.546315 0.435741 0.455806 Li\n0.494407 0.441442 0.753604 Li\n0.521009 0.773616 0.098333 Li\n0.523769 0.804617 0.442316 Li\n0.489267 0.752603 0.805588 Li\n0.939629 0.250171 0.201615 Ni\n0.999456 0.200226 0.548260 Ni\n0.003802 0.212922 0.904383 Ni\n0.049177 0.547875 0.250351 Ni\n0.046097 0.581180 0.537316 Ni\n0.951568 0.535993 0.882592 Ni\n0.032363 0.881462 0.213317 Ni\n0.003704 0.882275 0.580548 Ni\n0.968208 0.904613 0.882237 Ni\n0.988269 0.004578 0.335643 B\n0.000805 0.333054 0.333175 B\n0.998216 0.335586 0.658950 B\n0.004608 0.658602 0.005336 B\n0.465092 0.330915 0.992447 B\n0.545965 0.675566 0.331869 B\n0.012401 0.665802 0.667516 B\n0.993839 0.999707 0.000044 B\n0.485269 0.991518 0.676493 B\n0.991613 0.029385 0.080220 O\n0.021610 0.008277 0.432067 O\n0.895408 0.099372 0.237109 O\n0.438110 0.316017 0.096642 O\n0.500823 0.095439 0.586756 O\n0.003608 0.220586 0.396911 O\n0.937384 0.381557 0.221903 O\n0.955032 0.079339 0.890721 O\n0.963264 0.558827 0.008857 O\n0.922146 0.236137 0.662934 O\n0.061510 0.396554 0.380986 O\n0.109922 0.662075 0.099685 O\n0.031586 0.337475 0.756120 O\n0.036402 0.431970 0.559255 O\n0.502954 0.241392 0.977282 O\n0.547746 0.585915 0.317207 O\n0.548598 0.660716 0.436642 O\n0.454766 0.435694 0.902722 O\n0.035642 0.890369 0.029284 O\n0.537555 0.780116 0.241858 O\n0.946231 0.561462 0.684128 O\n0.044535 0.682241 0.756132 O\n0.045362 0.753553 0.561655 O\n0.039566 0.905412 0.338049 O\n0.947402 0.755705 0.907233 O\n0.494067 0.901450 0.661737 O\n0.465187 0.977400 0.780836 O\n",
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"formula_full": "Li9 Ni9 B9 O27",
"formula_reduced": "LiNiBO3",
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"energy": -378.61596313,
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"spacegroup": 1
},
{
"id": "mp-1218396",
"created_at": "2022-09-04T14:45:58.582649Z",
"structure_string": "Sr2 Al2 Si2 N6\n1.0\n0.000000 0.000000 5.197546\n4.964222 2.898015 0.000000\n-4.967996 2.904743 0.000000\nSr Al Si N\n2 2 2 6\ndirect\n0.008918 0.687185 0.688609 Sr\n0.508918 0.312815 0.311391 Sr\n0.527335 0.025338 0.673682 Al\n0.027335 0.974662 0.326318 Al\n0.522449 0.669577 0.027131 Si\n0.022449 0.330423 0.972869 Si\n0.510139 0.780947 0.798271 N\n0.010139 0.219053 0.201729 N\n0.875963 0.118389 0.665215 N\n0.853396 0.639390 0.102991 N\n0.375963 0.881611 0.334785 N\n0.353396 0.360610 0.897009 N\n",
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"elements": [
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"Si",
"N"
],
"chemical_system": "Al-N-Si-Sr",
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"density_atomic": 0.08011842241617768,
"volume": 149.77828616826253,
"volume_molar": 7.516549350806983,
"formula_full": "Sr2 Al2 Si2 N6",
"formula_reduced": "SrAlSiN3",
"formula_anonymous": "ABCD3",
"energy": -88.83326075,
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"updated_at": "2021-11-28T01:37:12.472000Z",
"spacegroup": 4
},
{
"id": "mp-780419",
"created_at": "2022-09-04T14:45:58.599056Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.269484 0.000000 0.000000\n-0.009217 5.944897 0.000000\n-2.411398 -0.309337 12.134511\nLi Mn B O\n5 6 6 18\ndirect\n0.896587 0.195747 0.478696 Li\n0.773178 0.469132 0.853448 Li\n0.234929 0.514818 0.149090 Li\n0.106323 0.799826 0.515974 Li\n0.559569 0.862946 0.814275 Li\n0.030288 0.041670 0.720139 Mn\n0.301724 0.286516 0.952510 Mn\n0.375133 0.362138 0.380876 Mn\n0.637844 0.622834 0.613649 Mn\n0.695032 0.707566 0.053282 Mn\n0.960848 0.971581 0.273065 Mn\n0.470679 0.133622 0.602413 B\n0.855968 0.198093 0.060234 B\n0.809334 0.478526 0.270869 B\n0.196743 0.530421 0.730922 B\n0.138562 0.798995 0.936746 B\n0.525632 0.863309 0.399908 B\n0.354965 0.015955 0.341397 O\n0.746791 0.037586 0.117065 O\n0.204534 0.116666 0.585221 O\n0.117712 0.222414 0.077452 O\n0.589593 0.283290 0.541483 O\n0.964379 0.330526 0.341481 O\n0.695502 0.343221 0.988728 O\n0.079878 0.381432 0.792748 O\n0.545486 0.480617 0.259498 O\n0.462670 0.548116 0.747718 O\n0.929469 0.624558 0.208474 O\n0.295555 0.657937 0.009303 O\n0.040324 0.667754 0.655199 O\n0.414180 0.694806 0.455505 O\n0.872483 0.782233 0.918083 O\n0.789871 0.885246 0.412888 O\n0.255887 0.952287 0.876465 O\n0.626768 0.994554 0.676773 O\n",
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"formula_full": "Li5 Mn6 B6 O18",
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"spacegroup": 1
},
{
"id": "mp-754896",
"created_at": "2022-09-04T14:45:58.602053Z",
"structure_string": "Li3 Ni4 O8\n1.0\n-2.798961 4.905367 -0.019402\n-2.854962 -1.647508 -4.665000\n-2.944842 1.534484 4.757445\nLi Ni O\n3 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.999999 Ni\n0.000000 0.000001 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.791011 0.722420 0.944836 O\n0.208989 0.277580 0.055164 O\n0.219054 0.752872 0.005750 O\n0.780946 0.247128 0.994250 O\n0.755225 0.720431 0.498116 O\n0.755224 0.277680 0.498116 O\n0.244776 0.722320 0.501885 O\n0.244775 0.279568 0.501884 O\n",
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},
{
"id": "mp-1246001",
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"structure_string": "Si4 Ge4 N8\n1.0\n7.613709 0.000000 0.810703\n0.000000 5.945387 0.000000\n-1.937999 0.000000 4.771575\nSi Ge N\n4 4 8\ndirect\n0.111265 0.361423 0.640900 Si\n0.888735 0.861423 0.859100 Si\n0.888735 0.638577 0.359100 Si\n0.111265 0.138577 0.140900 Si\n0.298064 0.881995 0.715904 Ge\n0.701936 0.381995 0.784096 Ge\n0.701936 0.118005 0.284096 Ge\n0.298064 0.618005 0.215904 Ge\n0.134739 0.879583 0.980768 N\n0.865261 0.379583 0.519232 N\n0.865261 0.120417 0.019232 N\n0.134739 0.620417 0.480768 N\n0.186642 0.359755 0.986481 N\n0.813358 0.859755 0.513519 N\n0.813358 0.640245 0.013519 N\n0.186642 0.140245 0.486481 N\n",
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{
"id": "mp-735518",
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"structure_string": "Fe4 H8 Cl20 O12\n1.0\n7.123075 0.000000 0.000000\n0.000000 8.508625 0.000000\n0.000000 0.000000 14.453200\nFe H Cl O\n4 8 20 12\ndirect\n0.819281 0.250000 0.107948 Fe\n0.680719 0.250000 0.607948 Fe\n0.180719 0.750000 0.892052 Fe\n0.319281 0.750000 0.392052 Fe\n0.578877 0.054365 0.390031 H\n0.921123 0.445635 0.890031 H\n0.421123 0.554365 0.609969 H\n0.078877 0.945635 0.109969 H\n0.421123 0.945635 0.609969 H\n0.078877 0.554365 0.109969 H\n0.578877 0.445635 0.390031 H\n0.921123 0.054365 0.890031 H\n0.133278 0.250000 0.167554 Cl\n0.366722 0.250000 0.667554 Cl\n0.866722 0.750000 0.832446 Cl\n0.633278 0.750000 0.332446 Cl\n0.644066 0.250000 0.264280 Cl\n0.855934 0.250000 0.764280 Cl\n0.355934 0.750000 0.735720 Cl\n0.144066 0.750000 0.235720 Cl\n0.766461 0.985028 0.118585 Cl\n0.733539 0.514972 0.618585 Cl\n0.233539 0.485028 0.881415 Cl\n0.266461 0.014972 0.381415 Cl\n0.233539 0.014972 0.881415 Cl\n0.266461 0.485028 0.381415 Cl\n0.766461 0.514972 0.118585 Cl\n0.733539 0.985028 0.618585 Cl\n0.593812 0.250000 0.978303 Cl\n0.906188 0.250000 0.478303 Cl\n0.406188 0.750000 0.021697 Cl\n0.093812 0.750000 0.521697 Cl\n0.957653 0.250000 0.993660 O\n0.542347 0.250000 0.493660 O\n0.042347 0.750000 0.006340 O\n0.457653 0.750000 0.506340 O\n0.210416 0.549270 0.134227 O\n0.289584 0.950730 0.634227 O\n0.789584 0.049270 0.865773 O\n0.710416 0.450730 0.365773 O\n0.789584 0.450730 0.865773 O\n0.710416 0.049270 0.365773 O\n0.210416 0.950730 0.134227 O\n0.289584 0.549270 0.634227 O\n",
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{
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{
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{
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{
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"structure_string": "K1 Cd6 H4 C12 Cl1 O26\n1.0\n9.360865 0.000000 0.000000\n4.610028 8.208270 0.000000\n4.590995 2.748818 8.895033\nK Cd H C Cl O\n1 6 4 12 1 26\ndirect\n0.993939 0.001552 0.000300 K\n0.276389 0.787144 0.271408 Cd\n0.800680 0.631022 0.270093 Cd\n0.642219 0.293475 0.275171 Cd\n0.349292 0.716833 0.731363 Cd\n0.213153 0.345916 0.720972 Cd\n0.696908 0.208242 0.727934 Cd\n0.858837 0.932902 0.302031 H\n0.945441 0.864552 0.299247 H\n0.142076 0.104934 0.701556 H\n0.061577 0.109036 0.699153 H\n0.572735 0.950405 0.045838 C\n0.424737 0.572653 0.040509 C\n0.559497 0.955749 0.435396 C\n0.977227 0.423546 0.025736 C\n0.036859 0.954749 0.570094 C\n0.049696 0.555735 0.432493 C\n0.942519 0.447886 0.563127 C\n0.955667 0.053195 0.437165 C\n0.045860 0.572962 0.953408 C\n0.444959 0.044198 0.561866 C\n0.564327 0.429634 0.964036 C\n0.428308 0.022734 0.971192 C\n0.455223 0.564036 0.498129 Cl\n0.455789 0.402430 0.638141 O\n0.304694 0.971461 0.038850 O\n0.987118 0.678943 0.022755 O\n0.052286 0.036629 0.309062 O\n0.558940 0.834779 0.172793 O\n0.430985 0.554749 0.168173 O\n0.035581 0.610198 0.301854 O\n0.195010 0.862169 0.539367 O\n0.672708 0.309533 0.030288 O\n0.865613 0.420431 0.153330 O\n0.589309 0.798291 0.471493 O\n0.390448 0.954237 0.692989 O\n0.144240 0.587278 0.466898 O\n0.845660 0.418116 0.530312 O\n0.615989 0.046725 0.305531 O\n0.409764 0.203431 0.525258 O\n0.160944 0.573184 0.826358 O\n0.317384 0.694379 0.974620 O\n0.796846 0.143768 0.467600 O\n0.959179 0.397908 0.691991 O\n0.556566 0.445887 0.837739 O\n0.445335 0.131951 0.842289 O\n0.943885 0.974032 0.698418 O\n0.034033 0.316634 0.957238 O\n0.691532 0.007723 0.976973 O\n0.603038 0.507043 0.361462 O\n",
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}