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{
"id": "mp-1223172",
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"structure_string": "La2 Ti3 Cu1 O10\n1.0\n-1.922420 1.922420 13.329768\n1.922420 -1.922420 13.329768\n1.922420 1.922420 -13.329768\nLa Ti Cu O\n2 3 1 10\ndirect\n0.832471 0.332471 0.500000 La\n0.667529 0.167529 0.500000 La\n0.089563 0.589563 0.500000 Ti\n0.410437 0.910437 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Cu\n0.021745 0.521745 0.500000 O\n0.478255 0.978255 0.500000 O\n0.604937 0.604937 0.000000 O\n0.106707 0.106707 0.000000 O\n0.893293 0.893293 0.000000 O\n0.395063 0.395063 0.000000 O\n0.176682 0.676682 0.500000 O\n0.323318 0.823318 0.500000 O\n0.749815 0.749815 0.000000 O\n0.250185 0.250185 0.000000 O\n",
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{
"id": "mp-1232087",
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"structure_string": "Pr8 Mg4 S16\n1.0\n14.126437 0.000000 0.000000\n0.000000 8.296693 0.000000\n0.000000 0.000000 6.677275\nPr Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Pr\n0.500000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.230380 0.750000 0.998085 Pr\n0.769620 0.250000 0.001915 Pr\n0.269620 0.250000 0.498085 Pr\n0.730380 0.750000 0.501915 Pr\n0.092549 0.250000 0.922812 Mg\n0.907451 0.750000 0.077188 Mg\n0.407451 0.750000 0.422812 Mg\n0.592549 0.250000 0.577188 Mg\n0.167274 0.018622 0.751100 S\n0.832726 0.981378 0.248900 S\n0.332726 0.981378 0.251100 S\n0.667274 0.018622 0.748900 S\n0.667274 0.481378 0.748900 S\n0.332726 0.518622 0.251100 S\n0.832726 0.518622 0.248900 S\n0.167274 0.481378 0.751100 S\n0.065623 0.750000 0.241122 S\n0.934377 0.250000 0.758878 S\n0.434377 0.250000 0.741122 S\n0.565623 0.750000 0.258878 S\n0.092862 0.250000 0.284881 S\n0.907138 0.750000 0.715119 S\n0.407138 0.750000 0.784881 S\n0.592862 0.250000 0.215119 S\n",
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"formula_full": "Pr8 Mg4 S16",
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{
"id": "mp-1223585",
"created_at": "2022-09-04T14:48:19.083028Z",
"structure_string": "K3 Ba3 C60\n1.0\n-5.643730 5.687645 5.707101\n5.643730 -5.687645 5.707101\n5.643730 5.687645 -5.707101\nK Ba C\n3 3 60\ndirect\n0.222810 0.722810 0.500000 K\n0.495434 0.780870 0.285435 K\n0.495434 0.209999 0.714565 K\n0.715646 0.502520 0.213127 Ba\n0.289393 0.502520 0.786873 Ba\n0.776927 0.276927 0.500000 Ba\n0.628808 0.936699 0.692110 C\n0.244589 0.936699 0.307890 C\n0.371717 0.062861 0.308856 C\n0.754006 0.062861 0.691144 C\n0.308538 0.244822 0.936284 C\n0.690599 0.626596 0.935997 C\n0.690599 0.754602 0.064003 C\n0.308538 0.372254 0.063716 C\n0.063611 0.311703 0.374881 C\n0.063611 0.688730 0.751908 C\n0.936822 0.688730 0.625119 C\n0.936822 0.311703 0.248092 C\n0.708437 0.730935 0.565891 C\n0.165044 0.142546 0.434109 C\n0.291308 0.857199 0.022525 C\n0.834673 0.268783 0.977475 C\n0.433185 0.164193 0.141251 C\n0.567163 0.707874 0.731452 C\n0.976421 0.835711 0.268548 C\n0.022942 0.291935 0.858749 C\n0.859238 0.025916 0.293353 C\n0.267374 0.974142 0.833261 C\n0.732563 0.565885 0.706647 C\n0.140881 0.434112 0.166738 C\n0.291308 0.268783 0.434110 C\n0.834673 0.857199 0.565890 C\n0.708437 0.142546 0.977502 C\n0.165044 0.730935 0.022498 C\n0.567163 0.835711 0.859289 C\n0.433185 0.291935 0.268992 C\n0.022942 0.164193 0.731008 C\n0.976421 0.707874 0.140711 C\n0.140881 0.974142 0.706768 C\n0.732563 0.025916 0.166678 C\n0.267374 0.434112 0.293232 C\n0.859238 0.565885 0.833322 C\n0.605076 0.769857 0.627779 C\n0.142079 0.977297 0.372221 C\n0.396086 0.022477 0.165688 C\n0.856789 0.230397 0.834312 C\n0.371562 0.140560 0.975523 C\n0.628753 0.604186 0.769373 C\n0.834813 0.859380 0.230627 C\n0.165036 0.396039 0.024477 C\n0.023978 0.168597 0.398386 C\n0.229407 0.832032 0.855906 C\n0.770211 0.625592 0.601614 C\n0.976126 0.373501 0.144094 C\n0.396086 0.230397 0.373608 C\n0.856789 0.022477 0.626392 C\n0.605076 0.977297 0.835219 C\n0.142079 0.769857 0.164781 C\n0.628753 0.859380 0.024567 C\n0.371562 0.396039 0.231002 C\n0.165036 0.140560 0.768998 C\n0.834813 0.604186 0.975433 C\n0.976126 0.832032 0.602625 C\n0.770211 0.168597 0.144619 C\n0.229407 0.373501 0.397375 C\n0.023978 0.625592 0.855381 C\n",
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"volume": 732.781101048641,
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"formula_full": "K3 Ba3 C60",
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"spacegroup": 44
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{
"id": "mp-11593",
"created_at": "2022-09-04T14:48:19.096764Z",
"structure_string": "Ce1 B2 Ir3\n1.0\n2.734623 -4.736506 0.000000\n2.734623 4.736506 0.000000\n0.000000 0.000000 3.204941\nCe B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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{
"id": "mp-1203531",
"created_at": "2022-09-04T14:48:18.504433Z",
"structure_string": "Rb4 Co1 P6 O24\n1.0\n-6.734258 -5.695613 0.000000\n6.734258 -5.695613 0.000000\n0.701430 5.695613 7.879765\nRb Co P O\n4 1 6 24\ndirect\n0.225294 0.725294 0.500000 Rb\n0.774706 0.274706 0.500000 Rb\n0.278235 0.674964 0.953198 Rb\n0.721765 0.325036 0.046802 Rb\n0.000000 0.000000 0.000000 Co\n0.499219 0.482779 0.714550 P\n0.231771 0.215330 0.714550 P\n0.500781 0.517221 0.285450 P\n0.768229 0.784670 0.285450 P\n0.157500 0.237391 0.394891 P\n0.842500 0.762609 0.605109 P\n0.416368 0.373840 0.790208 O\n0.583632 0.626160 0.209792 O\n0.367354 0.362320 0.510196 O\n0.147876 0.142842 0.510196 O\n0.632646 0.637680 0.489804 O\n0.852124 0.857158 0.489804 O\n0.682425 0.474925 0.764017 O\n0.289092 0.081591 0.764017 O\n0.317575 0.525075 0.235983 O\n0.710908 0.918409 0.235983 O\n0.468643 0.649147 0.761734 O\n0.112587 0.293090 0.761734 O\n0.531357 0.350853 0.238266 O\n0.887413 0.706910 0.238266 O\n0.150208 0.097269 0.247477 O\n0.849792 0.902731 0.752523 O\n0.033399 0.334797 0.368196 O\n0.966601 0.665203 0.631804 O\n0.004995 0.799778 0.993983 O\n0.194205 0.988988 0.993983 O\n0.995005 0.200222 0.006017 O\n0.805795 0.011012 0.006017 O\n0.454456 0.967111 0.421567 O\n0.545544 0.032889 0.578433 O\n",
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{
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"structure_string": "Dy8 Mn2\n1.0\n0.000000 5.275213 5.275213\n5.275213 0.000000 5.275213\n5.275213 5.275213 0.000000\nDy Mn\n8 2\ndirect\n0.385212 0.385212 0.385212 Dy\n0.385212 0.385212 0.844365 Dy\n0.385212 0.844365 0.385212 Dy\n0.864788 0.864788 0.405635 Dy\n0.864788 0.864788 0.864788 Dy\n0.844365 0.385212 0.385212 Dy\n0.864788 0.405635 0.864788 Dy\n0.405635 0.864788 0.864788 Dy\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n",
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{
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{
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{
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"structure_string": "Sr3 N2\n1.0\n4.979001 0.000000 0.000000\n0.000000 4.979001 0.000000\n0.000000 0.000000 4.979001\nSr N\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "K2 Mn4 P4 H2 O18\n1.0\n6.781755 0.000000 0.000000\n0.000000 6.566886 0.000000\n0.000000 3.054900 8.406883\nK Mn P H O\n2 4 4 2 18\ndirect\n0.250000 0.928341 0.200615 K\n0.750000 0.071659 0.799385 K\n0.250000 0.467888 0.709408 Mn\n0.750000 0.532112 0.290592 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250000 0.901962 0.809770 P\n0.750000 0.593269 0.641490 P\n0.250000 0.406731 0.358510 P\n0.750000 0.098038 0.190230 P\n0.750000 0.023004 0.452357 H\n0.250000 0.976996 0.547643 H\n0.437021 0.809949 0.909549 O\n0.062979 0.809949 0.909549 O\n0.750000 0.839820 0.583684 O\n0.250000 0.831851 0.655928 O\n0.750000 0.854244 0.243996 O\n0.250000 0.426070 0.933223 O\n0.934388 0.496427 0.748916 O\n0.565612 0.496427 0.748916 O\n0.250000 0.518198 0.487554 O\n0.750000 0.481802 0.512446 O\n0.434388 0.503573 0.251084 O\n0.065612 0.503573 0.251084 O\n0.750000 0.573930 0.066777 O\n0.250000 0.145756 0.756004 O\n0.750000 0.168149 0.344072 O\n0.250000 0.160180 0.416316 O\n0.937021 0.190051 0.090451 O\n0.562979 0.190051 0.090451 O\n",
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"formula_full": "K2 Mn4 P4 H2 O18",
"formula_reduced": "KMn2P2HO9",
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"updated_at": "2021-11-28T01:38:58.725000Z",
"spacegroup": 11
},
{
"id": "mp-1516524",
"created_at": "2022-09-04T14:48:18.584983Z",
"structure_string": "Ba1 Ca1 Eu1 Nb1 O6\n1.0\n0.000000 -4.245158 -4.245158\n4.245158 -0.000000 -4.245158\n4.245158 -4.245158 0.000000\nBa Ca Eu Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 -0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.735966 0.264034 0.264034 O\n0.264034 0.735966 0.735966 O\n0.735966 0.264034 0.735966 O\n0.264034 0.735966 0.264034 O\n0.735966 0.735966 0.264034 O\n0.264034 0.264034 0.735966 O\n",
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],
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"density": 5.624644614783788,
"density_atomic": 0.06535644600774816,
"volume": 153.00709586954096,
"volume_molar": 9.214302686051903,
"formula_full": "Ba1 Ca1 Eu1 Nb1 O6",
"formula_reduced": "BaCaEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -84.83801846,
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"updated_at": "2021-11-28T01:39:06.824000Z",
"spacegroup": 216
},
{
"id": "mp-605873",
"created_at": "2022-09-04T14:48:18.596135Z",
"structure_string": "Pr16 Mg4 Ru4\n1.0\n0.000000 7.135403 7.135403\n7.135403 0.000000 7.135403\n7.135403 7.135403 0.000000\nPr Mg Ru\n16 4 4\ndirect\n0.061362 0.438638 0.438638 Pr\n0.188411 0.811589 0.188411 Pr\n0.655357 0.655357 0.655357 Pr\n0.438638 0.438638 0.061362 Pr\n0.061362 0.438638 0.061362 Pr\n0.438638 0.061362 0.061362 Pr\n0.061362 0.061362 0.438638 Pr\n0.655357 0.655357 0.033928 Pr\n0.655357 0.033928 0.655357 Pr\n0.188411 0.811589 0.811589 Pr\n0.438638 0.061362 0.438638 Pr\n0.188411 0.188411 0.811589 Pr\n0.033928 0.655357 0.655357 Pr\n0.811589 0.811589 0.188411 Pr\n0.811589 0.188411 0.188411 Pr\n0.811589 0.188411 0.811589 Pr\n0.421538 0.421538 0.421538 Mg\n0.421538 0.735387 0.421538 Mg\n0.735387 0.421538 0.421538 Mg\n0.421538 0.421538 0.735387 Mg\n0.861991 0.861991 0.861991 Ru\n0.414027 0.861991 0.861991 Ru\n0.861991 0.414027 0.861991 Ru\n0.861991 0.861991 0.414027 Ru\n",
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"density": 6.29863330051692,
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"volume": 726.5834737909103,
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"formula_full": "Pr16 Mg4 Ru4",
"formula_reduced": "Pr4MgRu",
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"updated_at": "2021-11-28T01:39:05.102000Z",
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}
]
}