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{
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"structure_string": "Hf4 Cr4 O16\n1.0\n4.685661 0.000045 -0.000051\n0.000112 11.764918 0.000030\n-0.000054 0.000012 4.901678\nHf Cr O\n4 4 16\ndirect\n0.999997 0.172741 0.250014 Hf\n0.000015 0.827259 0.750008 Hf\n0.499993 0.672741 0.249977 Hf\n0.500008 0.327261 0.749991 Hf\n0.999983 0.433292 0.250004 Cr\n0.000010 0.566690 0.749972 Cr\n0.499986 0.066747 0.750008 Cr\n0.500012 0.933283 0.250011 Cr\n0.223011 0.314025 0.413023 O\n0.222999 0.685964 0.913038 O\n0.271964 0.055537 0.430470 O\n0.271943 0.944484 0.930478 O\n0.228022 0.444459 0.930485 O\n0.228039 0.555516 0.430496 O\n0.277002 0.185976 0.913032 O\n0.277020 0.814034 0.413040 O\n0.723000 0.185983 0.586959 O\n0.722986 0.814032 0.086964 O\n0.771966 0.444453 0.569504 O\n0.771958 0.555523 0.069523 O\n0.728031 0.055535 0.069517 O\n0.728048 0.944486 0.569525 O\n0.777012 0.685953 0.586983 O\n0.776993 0.314030 0.086979 O\n",
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{
"id": "mp-996959",
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"structure_string": "Li2 Au2 O4\n1.0\n-2.150995 2.150995 5.369554\n2.150995 -2.150995 5.369554\n2.150995 2.150995 -5.369554\nLi Au O\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Au\n0.250000 0.750000 0.500000 Au\n0.121790 0.625000 0.996790 O\n0.628210 0.125000 0.003210 O\n0.375000 0.878210 0.003210 O\n0.875000 0.371790 0.996790 O\n",
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"formula_full": "Li2 Au2 O4",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.440000Z",
"spacegroup": 98
},
{
"id": "mp-1378442",
"created_at": "2022-09-04T14:44:59.553047Z",
"structure_string": "Zn4 Cr8 O16\n1.0\n5.113989 0.000000 0.000000\n0.000000 5.929206 0.000000\n0.000000 0.000000 10.268017\nZn Cr O\n4 8 16\ndirect\n0.365414 0.000000 0.500000 Zn\n0.634586 0.500000 0.000000 Zn\n0.041857 0.000000 0.000000 Zn\n0.958143 0.500000 0.500000 Zn\n0.009616 0.500000 0.237191 Cr\n0.009616 0.500000 0.762809 Cr\n0.990384 0.000000 0.262809 Cr\n0.990384 0.000000 0.737191 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.356233 0.500000 0.144329 O\n0.356233 0.500000 0.855671 O\n0.643767 0.000000 0.355671 O\n0.643767 0.000000 0.644329 O\n0.689949 0.500000 0.348026 O\n0.689949 0.500000 0.651974 O\n0.310051 0.000000 0.151974 O\n0.310051 0.000000 0.848026 O\n0.165886 0.251826 0.359144 O\n0.165886 0.748174 0.640856 O\n0.834114 0.751826 0.140856 O\n0.834114 0.248174 0.859144 O\n0.834114 0.248174 0.140856 O\n0.834114 0.751826 0.859144 O\n0.165886 0.748174 0.359144 O\n0.165886 0.251826 0.640856 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.979259947109496,
"density_atomic": 0.08993218047710695,
"volume": 311.3457257619552,
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"formula_full": "Zn4 Cr8 O16",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -219.87881585,
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"spacegroup": 59
},
{
"id": "mp-560334",
"created_at": "2022-09-04T14:44:25.503019Z",
"structure_string": "Na8 Al8 Si8 O32\n1.0\n5.223180 0.000000 0.000000\n0.000000 10.403664 0.000000\n0.000000 0.000000 14.183634\nNa Al Si O\n8 8 8 32\ndirect\n0.947341 0.474772 0.252863 Na\n0.947341 0.025228 0.752863 Na\n0.447359 0.285560 0.500625 Na\n0.052659 0.974772 0.252863 Na\n0.552641 0.785560 0.500625 Na\n0.052659 0.525228 0.752863 Na\n0.447359 0.214440 0.000625 Na\n0.552641 0.714440 0.000625 Na\n0.547232 0.721531 0.750291 Al\n0.937221 0.528052 0.502459 Al\n0.937221 0.971948 0.002459 Al\n0.452768 0.278469 0.250291 Al\n0.062779 0.471948 0.002459 Al\n0.452768 0.221531 0.750291 Al\n0.062779 0.028052 0.502459 Al\n0.547232 0.778469 0.250291 Al\n0.561686 0.030614 0.375943 Si\n0.561686 0.469386 0.875943 Si\n0.953731 0.277658 0.627295 Si\n0.046269 0.777658 0.627295 Si\n0.953731 0.222342 0.127295 Si\n0.438314 0.530614 0.375943 Si\n0.046269 0.722342 0.127295 Si\n0.438314 0.969386 0.875943 Si\n0.126527 0.239083 0.719555 O\n0.482935 0.818133 0.849660 O\n0.126527 0.260917 0.219555 O\n0.621194 0.006428 0.965961 O\n0.507827 0.059782 0.784386 O\n0.650405 0.253484 0.651692 O\n0.993000 0.929008 0.600796 O\n0.873473 0.760917 0.219555 O\n0.960552 0.690630 0.536420 O\n0.507827 0.440218 0.284386 O\n0.960552 0.809370 0.036420 O\n0.349595 0.746516 0.151692 O\n0.859195 0.999654 0.405053 O\n0.492173 0.940218 0.284386 O\n0.650405 0.246516 0.151692 O\n0.492173 0.559782 0.784386 O\n0.517065 0.181867 0.349660 O\n0.378806 0.506428 0.965961 O\n0.873473 0.739083 0.719555 O\n0.482935 0.681867 0.349660 O\n0.378806 0.993572 0.465961 O\n0.140805 0.499654 0.405053 O\n0.140805 0.000346 0.905053 O\n0.517065 0.318133 0.849660 O\n0.621194 0.493572 0.465961 O\n0.859195 0.500346 0.905053 O\n0.007000 0.070992 0.100796 O\n0.039448 0.309370 0.036420 O\n0.349595 0.753484 0.651692 O\n0.039448 0.190630 0.536420 O\n0.993000 0.570992 0.100796 O\n0.007000 0.429008 0.600796 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.4484146665252693,
"density_atomic": 0.07265729089343173,
"volume": 770.7416463151179,
"volume_molar": 8.288419078042455,
"formula_full": "Na8 Al8 Si8 O32",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -418.70379045,
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"energy_uncorrected": -396.71979045,
"band_gap": 4.5993,
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"updated_at": "2021-11-28T01:36:38.557000Z",
"spacegroup": 29
},
{
"id": "mp-13949",
"created_at": "2022-09-04T14:44:54.486850Z",
"structure_string": "Cd1 Ga2 Te4\n1.0\n-3.136346 3.136346 6.007112\n3.136346 -3.136346 6.007112\n3.136346 3.136346 -6.007112\nCd Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.608819 0.136854 0.021858 Te\n0.413038 0.391181 0.528034 Te\n0.863146 0.885004 0.471966 Te\n0.114996 0.586962 0.978142 Te\n",
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"elements": [
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"Ga",
"Te"
],
"chemical_system": "Cd-Ga-Te",
"density": 5.355214397260852,
"density_atomic": 0.029615862416481304,
"volume": 236.35982304214386,
"volume_molar": 20.334173205264026,
"formula_full": "Cd1 Ga2 Te4",
"formula_reduced": "Cd(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy": -23.90249512,
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"updated_at": "2021-11-28T01:36:44.053000Z",
"spacegroup": 82
},
{
"id": "mp-1212469",
"created_at": "2022-09-04T14:44:25.074239Z",
"structure_string": "Mo24 P2 H26 O80\n1.0\n12.953820 -0.023029 5.249906\n2.401400 12.458711 7.116731\n-0.008482 0.002127 14.572367\nMo P H O\n24 2 26 80\ndirect\n0.211487 0.569572 0.196257 Mo\n0.788513 0.430428 0.803743 Mo\n0.437938 0.279305 0.047542 Mo\n0.562062 0.720695 0.952458 Mo\n0.181374 0.217397 0.083448 Mo\n0.818626 0.782603 0.916552 Mo\n0.001546 0.698743 0.494640 Mo\n0.998454 0.301257 0.505360 Mo\n0.204317 0.019138 0.340461 Mo\n0.795683 0.980862 0.659539 Mo\n0.799189 0.500342 0.996545 Mo\n0.200811 0.499658 0.003455 Mo\n0.449887 0.093642 0.311270 Mo\n0.550113 0.906358 0.688730 Mo\n0.016661 0.498971 0.778258 Mo\n0.983339 0.501029 0.221742 Mo\n0.457983 0.359910 0.226961 Mo\n0.542017 0.640090 0.773039 Mo\n0.215560 0.095287 0.547413 Mo\n0.784440 0.904713 0.452587 Mo\n0.235595 0.355809 0.474656 Mo\n0.764405 0.644191 0.525344 Mo\n0.976368 0.212430 0.312560 Mo\n0.023632 0.787570 0.687440 Mo\n0.212852 0.291918 0.272792 P\n0.787148 0.708082 0.727208 P\n0.052289 0.953654 0.177919 H\n0.947711 0.046346 0.822081 H\n0.620327 0.188415 0.447055 H\n0.379673 0.811585 0.552945 H\n0.287343 0.599192 0.585348 H\n0.712657 0.400808 0.414652 H\n0.271383 0.926560 0.039580 H\n0.728618 0.073440 0.960420 H\n0.361868 0.650799 0.329447 H\n0.638132 0.349201 0.670553 H\n0.261194 0.118096 0.800460 H\n0.738806 0.881904 0.199540 H\n0.738448 0.187485 0.108144 H\n0.261552 0.812515 0.891856 H\n0.440801 0.954408 0.100739 H\n0.559199 0.045592 0.899261 H\n0.941153 0.141496 0.067498 H\n0.058847 0.858504 0.932502 H\n0.039912 0.180278 0.842820 H\n0.960088 0.819722 0.157180 H\n0.518593 0.279808 0.567749 H\n0.481407 0.720192 0.432251 H\n0.624251 0.573520 0.255011 H\n0.375749 0.426480 0.744989 H\n0.416244 0.210840 0.769533 H\n0.583756 0.789160 0.230467 H\n0.036186 0.219215 0.163361 O\n0.963814 0.780785 0.836639 O\n0.228986 0.592106 0.046419 O\n0.771014 0.407894 0.953581 O\n0.502322 0.349526 0.089795 O\n0.497678 0.650474 0.910205 O\n0.183460 0.197819 0.976126 O\n0.816540 0.802181 0.023874 O\n0.767398 0.013569 0.334573 O\n0.232602 0.986431 0.665427 O\n0.851411 0.197772 0.339277 O\n0.148589 0.802228 0.660723 O\n0.051376 0.543248 0.068552 O\n0.948624 0.456752 0.931448 O\n0.026999 0.771778 0.563829 O\n0.973001 0.228222 0.436171 O\n0.252201 0.204433 0.565667 O\n0.747799 0.795567 0.434333 O\n0.261417 0.404195 0.547004 O\n0.738583 0.595805 0.452996 O\n0.062159 0.596337 0.215079 O\n0.937841 0.403663 0.784921 O\n0.165232 0.219294 0.258277 O\n0.834768 0.780706 0.741723 O\n0.356665 0.087812 0.448119 O\n0.643335 0.912188 0.551881 O\n0.334275 0.266916 0.233155 O\n0.665725 0.733084 0.766845 O\n0.071059 0.157965 0.591403 O\n0.928941 0.842035 0.408597 O\n0.345508 0.035660 0.304263 O\n0.654492 0.964340 0.695737 O\n0.512189 0.203394 0.291865 O\n0.487811 0.796606 0.708135 O\n0.138626 0.420345 0.780023 O\n0.861374 0.579655 0.219977 O\n0.050331 0.066419 0.362409 O\n0.949669 0.933581 0.637591 O\n0.118850 0.690037 0.401565 O\n0.881150 0.309963 0.598435 O\n0.163194 0.370234 0.026439 O\n0.836806 0.629766 0.973561 O\n0.495753 0.145062 0.150708 O\n0.504247 0.854938 0.849292 O\n0.557929 0.407877 0.219207 O\n0.442071 0.592123 0.780793 O\n0.171712 0.411013 0.204962 O\n0.828288 0.588987 0.795038 O\n0.659947 0.584479 0.997687 O\n0.340053 0.415521 0.002313 O\n0.355941 0.487070 0.179753 O\n0.644059 0.512930 0.820247 O\n0.791568 0.422146 0.131305 O\n0.208432 0.577854 0.868695 O\n0.082760 0.360074 0.534640 O\n0.917240 0.639926 0.465360 O\n0.228408 0.690917 0.172573 O\n0.771592 0.309083 0.827427 O\n0.210257 0.067386 0.189244 O\n0.789743 0.932614 0.810756 O\n0.456046 0.018851 0.652973 O\n0.543954 0.981149 0.347027 O\n0.180617 0.269992 0.394623 O\n0.819383 0.730008 0.605377 O\n0.217843 0.883670 0.387684 O\n0.782157 0.116330 0.612316 O\n0.183803 0.036949 0.471492 O\n0.816197 0.963051 0.528508 O\n0.199347 0.486514 0.349214 O\n0.800653 0.513486 0.650786 O\n0.022616 0.571616 0.622554 O\n0.977384 0.428384 0.377446 O\n0.329485 0.218864 0.057406 O\n0.670515 0.781136 0.942594 O\n0.474649 0.715627 0.073316 O\n0.525351 0.284373 0.926684 O\n0.369119 0.339168 0.374304 O\n0.630881 0.660832 0.625696 O\n0.036837 0.630171 0.760144 O\n0.963163 0.369829 0.239856 O\n",
"nsites": 132,
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"H",
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],
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"volume": 2352.9964853700044,
"volume_molar": 10.734906092942005,
"formula_full": "Mo24 P2 H26 O80",
"formula_reduced": "Mo12PH13O40",
"formula_anonymous": "AB12C13D40",
"energy": -895.95689758,
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"updated_at": "2021-11-28T01:36:45.045000Z",
"spacegroup": 2
},
{
"id": "mp-6493",
"created_at": "2022-09-04T14:44:59.573978Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.868883 0.000000 0.000000\n0.000000 6.431271 0.000000\n0.000000 0.000000 11.223589\nCa Mg Si O\n4 4 4 16\ndirect\n0.020843 0.750000 0.277068 Ca\n0.979157 0.250000 0.722932 Ca\n0.479157 0.750000 0.777068 Ca\n0.520843 0.250000 0.222932 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.089321 0.250000 0.418789 Si\n0.410679 0.250000 0.918789 Si\n0.910679 0.750000 0.581211 Si\n0.589321 0.750000 0.081211 Si\n0.227969 0.455307 0.352648 O\n0.727969 0.544693 0.147352 O\n0.772031 0.955307 0.647352 O\n0.272031 0.044693 0.852648 O\n0.772031 0.544693 0.647352 O\n0.272031 0.455307 0.852648 O\n0.227969 0.044693 0.352648 O\n0.727969 0.955307 0.147352 O\n0.747658 0.750000 0.948760 O\n0.247658 0.250000 0.551240 O\n0.252342 0.250000 0.051240 O\n0.752342 0.750000 0.448760 O\n0.253705 0.750000 0.077626 O\n0.753705 0.250000 0.422374 O\n0.746295 0.250000 0.922374 O\n0.246295 0.750000 0.577626 O\n",
"nsites": 28,
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"elements": [
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],
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