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{
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"structure_string": "Li4 Al2 Fe2 O8\n1.0\n3.765501 3.804119 0.000000\n-3.765500 3.804118 0.000000\n0.000000 0.000000 6.399833\nLi Al Fe O\n4 2 2 8\ndirect\n0.316383 0.683617 0.500000 Li\n0.683617 0.316383 0.000000 Li\n0.185454 0.185454 0.750000 Li\n0.814546 0.814546 0.250000 Li\n0.325875 0.674125 0.000000 Al\n0.674125 0.325876 0.500000 Al\n0.824882 0.824883 0.750000 Fe\n0.175119 0.175118 0.250000 Fe\n0.200857 0.819074 0.227484 O\n0.180929 0.799142 0.772516 O\n0.799143 0.180928 0.727484 O\n0.819074 0.200858 0.272516 O\n0.295584 0.342141 0.010570 O\n0.657856 0.704414 0.989432 O\n0.342141 0.295584 0.489430 O\n0.704414 0.657856 0.510568 O\n",
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{
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"created_at": "2022-09-04T14:40:34.652206Z",
"structure_string": "Lu4 Ag4 Se8\n1.0\n4.190898 0.000000 0.000000\n0.000000 6.815293 0.000000\n0.000000 0.000000 13.677937\nLu Ag Se\n4 4 8\ndirect\n0.272257 0.710348 0.628839 Lu\n0.772257 0.789652 0.371161 Lu\n0.727743 0.210348 0.871161 Lu\n0.227743 0.289652 0.128839 Lu\n0.499207 0.705813 0.877607 Ag\n0.999207 0.794187 0.122393 Ag\n0.500793 0.205813 0.622393 Ag\n0.000793 0.294187 0.377607 Ag\n0.772192 0.912897 0.726865 Se\n0.272192 0.587103 0.273135 Se\n0.227808 0.412897 0.773135 Se\n0.727808 0.087103 0.226865 Se\n0.769662 0.517653 0.528021 Se\n0.269662 0.982347 0.471979 Se\n0.230338 0.017653 0.971979 Se\n0.730338 0.482347 0.028021 Se\n",
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"spacegroup": 19
},
{
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"structure_string": "K1 Ag1 C2\n1.0\n4.336709 0.000000 0.000000\n0.000000 4.336709 0.000000\n0.000000 0.000000 5.343550\nK Ag C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.616907 C\n0.000000 0.000000 0.383093 C\n",
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},
{
"id": "mp-1031131",
"created_at": "2022-09-04T14:40:34.570817Z",
"structure_string": "Li1 Mg6 Sb1 O8\n1.0\n8.792521 0.000000 0.000000\n-0.000000 4.386692 0.000000\n0.000000 0.000000 4.386692\nLi Mg Sb O\n1 6 1 8\ndirect\n0.000000 -0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.226595 0.000000 0.500000 Mg\n0.773405 -0.000000 0.500000 Mg\n0.226595 0.500000 -0.000000 Mg\n0.773405 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Sb\n0.243332 -0.000000 -0.000000 O\n0.756668 0.000000 0.000000 O\n0.254082 0.500000 0.500000 O\n0.745918 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-558087",
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"structure_string": "Na4 Ca6 Si12 O32\n1.0\n7.304669 0.000000 0.000000\n1.624256 10.156301 0.000000\n3.644743 1.652298 10.027420\nNa Ca Si O\n4 6 12 32\ndirect\n0.177212 0.418845 0.175476 Na\n0.917629 0.865389 0.479522 Na\n0.082371 0.134611 0.520478 Na\n0.822788 0.581155 0.824524 Na\n0.845104 0.875187 0.120129 Ca\n0.351471 0.865574 0.112008 Ca\n0.154896 0.124813 0.879871 Ca\n0.418940 0.849880 0.484622 Ca\n0.581060 0.150120 0.515378 Ca\n0.648529 0.134426 0.887992 Ca\n0.253780 0.601264 0.360631 Si\n0.185554 0.401995 0.626864 Si\n0.351625 0.416360 0.849922 Si\n0.450132 0.126590 0.231306 Si\n0.773442 0.312789 0.076101 Si\n0.814446 0.598005 0.373136 Si\n0.648375 0.583640 0.150078 Si\n0.981332 0.867322 0.768809 Si\n0.746220 0.398736 0.639369 Si\n0.549868 0.873410 0.768694 Si\n0.018668 0.132678 0.231191 Si\n0.226558 0.687211 0.923899 Si\n0.294376 0.501367 0.490196 O\n0.559620 0.265987 0.175224 O\n0.743624 0.754776 0.371289 O\n0.065637 0.023600 0.130696 O\n0.257999 0.757894 0.359151 O\n0.705624 0.498633 0.509804 O\n0.112153 0.912583 0.616881 O\n0.440380 0.734013 0.824776 O\n0.222075 0.182152 0.237121 O\n0.256376 0.245224 0.628711 O\n0.579965 0.450976 0.771405 O\n0.934363 0.976400 0.869304 O\n0.260463 0.521750 0.958047 O\n0.420035 0.549024 0.228595 O\n0.074135 0.722163 0.836366 O\n0.887847 0.087417 0.383119 O\n0.742001 0.242106 0.640849 O\n0.653214 0.736939 0.081956 O\n0.451453 0.978079 0.873532 O\n0.051202 0.560810 0.348820 O\n0.739537 0.478250 0.041953 O\n0.777925 0.817848 0.762879 O\n0.852650 0.248861 0.942043 O\n0.346786 0.263061 0.918044 O\n0.554628 0.932983 0.617149 O\n0.147350 0.751139 0.057957 O\n0.780621 0.542140 0.251229 O\n0.219379 0.457860 0.748771 O\n0.925865 0.277837 0.163634 O\n0.445372 0.067017 0.382851 O\n0.948798 0.439190 0.651180 O\n0.548547 0.021921 0.126468 O\n",
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],
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"density": 2.63714012517293,
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"volume": 743.918417089732,
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"formula_full": "Na4 Ca6 Si12 O32",
"formula_reduced": "Na2Ca3(Si3O8)2",
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"spacegroup": 2
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{
"id": "mp-865272",
"created_at": "2022-09-04T14:41:01.982881Z",
"structure_string": "Tl4 Co2 P8 H16 O32\n1.0\n-4.606670 1.112999 7.369829\n2.174784 -6.443886 7.320958\n7.429789 7.283437 -0.029370\nTl Co P H O\n4 2 8 16 32\ndirect\n0.703105 0.092809 0.798506 Tl\n0.202856 0.592597 0.298851 Tl\n0.797140 0.407410 0.701158 Tl\n0.296890 0.907188 0.201494 Tl\n0.500000 0.499999 0.000000 Co\n0.999998 0.000001 0.500000 Co\n0.316904 0.414812 0.670692 P\n0.816910 0.914814 0.170775 P\n0.183090 0.085186 0.829224 P\n0.683095 0.585190 0.329309 P\n0.094519 0.648000 0.856478 P\n0.594523 0.147889 0.356567 P\n0.405476 0.852110 0.643432 P\n0.905481 0.352001 0.143523 P\n0.359940 0.600156 0.626235 H\n0.859913 0.100180 0.126377 H\n0.140086 0.899823 0.873625 H\n0.640064 0.399845 0.373766 H\n0.374291 0.286517 0.989179 H\n0.874417 0.786458 0.489050 H\n0.125582 0.213542 0.510949 H\n0.625710 0.713483 0.010821 H\n0.377686 0.198703 0.460810 H\n0.877852 0.698652 0.960867 H\n0.122145 0.301350 0.039131 H\n0.622313 0.801298 0.539187 H\n0.509721 0.296250 0.130267 H\n0.009914 0.796124 0.630079 H\n0.990087 0.203874 0.369918 H\n0.490280 0.703749 0.869734 H\n0.475690 0.315155 0.035412 O\n0.975997 0.814869 0.535171 O\n0.024003 0.185130 0.464827 O\n0.524313 0.684844 0.964588 O\n0.470644 0.399881 0.787663 O\n0.970738 0.899922 0.287713 O\n0.029263 0.100077 0.712287 O\n0.529353 0.600119 0.212339 O\n0.313094 0.513711 0.575764 O\n0.812861 0.013868 0.075906 O\n0.187137 0.986136 0.924095 O\n0.686908 0.486289 0.424237 O\n0.300337 0.269064 0.581545 O\n0.800478 0.769043 0.081625 O\n0.199524 0.230956 0.918376 O\n0.699662 0.730938 0.418454 O\n0.142274 0.501280 0.732494 O\n0.642366 0.001073 0.232701 O\n0.357638 0.998926 0.767300 O\n0.857723 0.498724 0.267505 O\n0.230894 0.624341 0.984906 O\n0.730784 0.124208 0.485069 O\n0.269215 0.875793 0.514930 O\n0.769106 0.375660 0.015094 O\n0.923121 0.642177 0.868877 O\n0.422947 0.142274 0.368810 O\n0.577051 0.857726 0.631187 O\n0.076878 0.357822 0.131122 O\n0.061817 0.785335 0.801628 O\n0.562104 0.285147 0.301720 O\n0.437898 0.714849 0.698275 O\n0.938185 0.214666 0.198373 O\n",
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{
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"structure_string": "Ba1 Ca1 Dy1 Bi1 O6\n1.0\n0.000000 -4.310660 -4.310660\n4.310660 0.000000 -4.310660\n4.310660 -4.310660 0.000000\nBa Ca Dy Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n0.755561 0.244439 0.244439 O\n0.244439 0.755561 0.755561 O\n0.755561 0.244439 0.755561 O\n0.244439 0.755561 0.244439 O\n0.755561 0.755561 0.244439 O\n0.244439 0.244439 0.755561 O\n",
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{
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"structure_string": "Cr2 Cu2 O4\n1.0\n-1.529063 -2.648413 0.000000\n1.529063 -2.648413 0.000000\n0.000000 1.765608 11.424401\nCr Cu O\n2 2 4\ndirect\n0.250000 0.250000 0.750000 Cr\n0.750000 0.750000 0.250000 Cr\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.445956 0.445956 0.337867 O\n0.945956 0.945956 0.837867 O\n0.054044 0.054044 0.162133 O\n0.554044 0.554044 0.662133 O\n",
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{
"id": "mp-1369347",
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"structure_string": "Rb2 Na10 Be16 O22\n1.0\n-6.486901 0.000000 0.000000\n3.215165 8.949970 0.000000\n-0.166791 -4.870518 -9.594166\nRb Na Be O\n2 10 16 22\ndirect\n0.250105 0.296812 0.939317 Rb\n0.749895 0.703188 0.060683 Rb\n0.127163 0.512390 0.627056 Na\n0.246488 0.930291 0.516501 Na\n0.907012 0.505611 0.857226 Na\n0.736126 0.720701 0.539369 Na\n0.748563 0.078740 0.975747 Na\n0.753512 0.069709 0.483499 Na\n0.263874 0.279299 0.460631 Na\n0.092988 0.494389 0.142774 Na\n0.872837 0.487610 0.372944 Na\n0.251437 0.921260 0.024253 Na\n0.091168 0.141583 0.701445 Be\n0.450290 0.637786 0.275211 Be\n0.549710 0.362214 0.724789 Be\n0.274100 0.762114 0.850796 Be\n0.219616 0.756797 0.353626 Be\n0.616613 0.943549 0.271853 Be\n0.383387 0.056451 0.728147 Be\n0.504198 0.659126 0.749104 Be\n0.780384 0.243203 0.646374 Be\n0.495802 0.340874 0.250896 Be\n0.664682 0.957526 0.760548 Be\n0.908832 0.858417 0.298555 Be\n0.335318 0.042474 0.239452 Be\n0.041456 0.129068 0.214225 Be\n0.958544 0.870932 0.785775 Be\n0.725900 0.237886 0.149204 Be\n0.518761 0.093019 0.138117 O\n0.926274 0.025146 0.821991 O\n0.527771 0.520713 0.720965 O\n0.979885 0.277351 0.573259 O\n0.642087 0.795017 0.245599 O\n0.877358 0.009234 0.333236 O\n0.357913 0.204983 0.754401 O\n0.122642 0.990766 0.666764 O\n0.472229 0.479287 0.279035 O\n0.779680 0.357370 0.712808 O\n0.067403 0.731079 0.914151 O\n0.220320 0.642630 0.287192 O\n0.481239 0.906981 0.861883 O\n0.436159 0.891675 0.374106 O\n0.287436 0.643670 0.792928 O\n0.712564 0.356330 0.207072 O\n0.694602 0.816537 0.724442 O\n0.073726 0.974854 0.178009 O\n0.305398 0.183463 0.275558 O\n0.932597 0.268921 0.085849 O\n0.563841 0.108325 0.625894 O\n0.020115 0.722649 0.426741 O\n",
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"formula_full": "Rb2 Na10 Be16 O22",
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"formula_anonymous": "AB5C8D11",
"energy": -199.26948919,
"energy_per_atom": -3.9853897838,
"energy_above_hull": null,
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"energy_uncorrected": -184.15548919,
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"updated_at": "2021-11-28T01:35:01.481000Z",
"spacegroup": 2
},
{
"id": "mp-753994",
"created_at": "2022-09-04T14:41:03.094704Z",
"structure_string": "Li4 Mn2 Si6 O16\n1.0\n-2.185410 4.519086 3.989209\n2.189078 -4.424012 3.919382\n7.915919 5.277978 -3.861335\nLi Mn Si O\n4 2 6 16\ndirect\n0.854567 0.785163 0.141193 Li\n0.854586 0.285165 0.641176 Li\n0.108857 0.689374 0.388696 Li\n0.108888 0.189393 0.888703 Li\n0.613983 0.085833 0.810805 Mn\n0.614007 0.585980 0.310874 Mn\n0.823147 0.259938 0.147260 Si\n0.823144 0.759927 0.647257 Si\n0.405148 0.931500 0.167672 Si\n0.405135 0.431473 0.667664 Si\n0.193163 0.250753 0.361740 Si\n0.193173 0.750768 0.861738 Si\n0.858637 0.648274 0.490148 O\n0.858634 0.148272 0.990151 O\n0.186445 0.796283 0.030073 O\n0.186440 0.296279 0.530074 O\n0.887558 0.543430 0.210972 O\n0.887562 0.043418 0.710968 O\n0.553335 0.763676 0.179325 O\n0.553334 0.263670 0.679323 O\n0.313460 0.494471 0.351930 O\n0.313483 0.994474 0.851924 O\n0.557362 0.174679 0.156474 O\n0.557356 0.674660 0.656452 O\n0.944656 0.148945 0.256124 O\n0.944658 0.648947 0.756121 O\n0.298238 0.026230 0.307581 O\n0.298239 0.526228 0.807580 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.508798141720446,
"density_atomic": 0.07525363239312191,
"volume": 372.0750628186177,
"volume_molar": 8.00245857706985,
"formula_full": "Li4 Mn2 Si6 O16",
"formula_reduced": "Li2MnSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -217.80877201,
"energy_per_atom": -7.7788847146428575,
"energy_above_hull": null,
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"energy_uncorrected": -203.48077201,
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"updated_at": "2021-11-28T01:35:09.448000Z",
"spacegroup": 1
},
{
"id": "mp-1235006",
"created_at": "2022-09-04T14:41:03.150489Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n6.037627 0.002124 0.044774\n-0.028865 6.502920 -0.579353\n0.118118 -0.149478 10.604084\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.805946 0.702963 0.551390 Mg\n0.007783 0.993572 0.003495 Zn\n0.336733 0.817285 0.495233 Zn\n0.537297 0.272828 0.467765 Zn\n0.984825 0.148381 0.537922 Cu\n0.093468 0.386396 0.380580 Cu\n0.779770 0.335215 0.067335 H\n0.238643 0.653642 0.946694 H\n0.655301 0.241181 0.942791 H\n0.362499 0.752673 0.070087 H\n0.868367 0.645373 0.875511 H\n0.165641 0.338161 0.130164 H\n0.647677 0.769961 0.920657 H\n0.379675 0.208404 0.081032 H\n0.847203 0.101692 0.309914 H\n0.104491 0.905161 0.693211 H\n0.338740 0.037817 0.298248 H\n0.561213 0.971386 0.683443 H\n0.423486 0.568552 0.314634 H\n0.616201 0.423597 0.685194 H\n0.225626 0.295346 0.799078 S\n0.797615 0.699607 0.219655 S\n0.201493 0.298183 0.659740 O\n0.825013 0.707899 0.360049 O\n0.465090 0.318108 0.829567 O\n0.558382 0.671261 0.189650 O\n0.096847 0.465058 0.870548 O\n0.927772 0.527160 0.153429 O\n0.137622 0.091335 0.834395 O\n0.881915 0.900369 0.179835 O\n0.356882 0.049309 0.389695 O\n0.593226 0.927290 0.594620 O\n0.360799 0.537843 0.398300 O\n0.677727 0.448887 0.601948 O\n0.838123 0.216788 0.378099 O\n0.073898 0.848207 0.605498 O\n0.296492 0.786876 0.990296 O\n0.722915 0.204109 0.022111 O\n0.800525 0.784080 0.889305 O\n0.228506 0.198047 0.116380 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.850964498131299,
"density_atomic": 0.0962039904915207,
"volume": 415.78316861529305,
"volume_molar": 6.2597619176002715,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.35577117000005,
"energy_per_atom": -5.433894279250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.98977117000004,
"band_gap": 1.1353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.811000Z",
"spacegroup": 1
},
{
"id": "mp-1180553",
"created_at": "2022-09-04T14:41:03.834329Z",
"structure_string": "Li4 C1 O4\n1.0\n-2.116384 2.132875 3.952570\n2.116384 -2.132875 3.952570\n2.116384 2.132875 -3.952570\nLi C O\n4 1 4\ndirect\n0.854656 0.450733 0.017205 Li\n0.566472 0.549267 0.403923 Li\n0.433528 0.837451 0.982795 Li\n0.145344 0.162549 0.596077 Li\n0.000000 0.000000 0.000000 C\n0.084448 0.702161 0.999511 O\n0.702650 0.084937 0.000489 O\n0.915552 0.915063 0.617713 O\n0.297350 0.297839 0.382287 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 2.4145216575790514,
"density_atomic": 0.12610812678846897,
"volume": 71.36732761954671,
"volume_molar": 4.775378806554957,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.66954101,
"energy_per_atom": -6.074393445555556,
"energy_above_hull": null,
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"energy_uncorrected": -51.92154101,
"band_gap": 6.1296,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.091000Z",
"spacegroup": 23
}
]
}