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{
"id": "mp-1198123",
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"structure_string": "Al8 H56 C16 S8 Cl32\n1.0\n11.464913 0.000000 0.000000\n0.000000 13.094983 0.000000\n0.000000 0.130177 15.320204\nAl H C S Cl\n8 56 16 8 32\ndirect\n0.229281 0.600697 0.376330 Al\n0.729281 0.899303 0.623670 Al\n0.770719 0.399303 0.623670 Al\n0.270719 0.100697 0.376330 Al\n0.729714 0.471030 0.124458 Al\n0.229714 0.028970 0.875542 Al\n0.270286 0.528970 0.875542 Al\n0.770286 0.971030 0.124458 Al\n0.646771 0.648074 0.482868 H\n0.146771 0.851926 0.517132 H\n0.353229 0.351926 0.517132 H\n0.853229 0.148074 0.482868 H\n0.113064 0.845680 0.222171 H\n0.613064 0.654320 0.777829 H\n0.886936 0.154320 0.777829 H\n0.386936 0.345680 0.222171 H\n0.504595 0.760846 0.374431 H\n0.004595 0.739154 0.625569 H\n0.495405 0.239154 0.625569 H\n0.995405 0.260846 0.374431 H\n0.650308 0.811261 0.389635 H\n0.150308 0.688739 0.610365 H\n0.349692 0.188739 0.610365 H\n0.849692 0.311261 0.389635 H\n0.608929 0.754478 0.287372 H\n0.108929 0.745522 0.712628 H\n0.391071 0.245522 0.712628 H\n0.891071 0.254478 0.287372 H\n0.828345 0.552766 0.396818 H\n0.328345 0.947234 0.603182 H\n0.171655 0.447234 0.603182 H\n0.671655 0.052766 0.396818 H\n0.802984 0.629012 0.300729 H\n0.302984 0.870988 0.699271 H\n0.197016 0.370988 0.699271 H\n0.697016 0.129012 0.300729 H\n0.839073 0.690265 0.402258 H\n0.339073 0.809735 0.597742 H\n0.160927 0.309735 0.597742 H\n0.660927 0.190265 0.402258 H\n0.309771 0.927270 0.142319 H\n0.809771 0.572730 0.857681 H\n0.690229 0.072730 0.857681 H\n0.190229 0.427270 0.142319 H\n0.315656 0.792311 0.168892 H\n0.815656 0.707689 0.831108 H\n0.684344 0.207689 0.831108 H\n0.184344 0.292311 0.168892 H\n0.299924 0.834463 0.057306 H\n0.799924 0.665537 0.942694 H\n0.700076 0.165537 0.942694 H\n0.200076 0.334463 0.057306 H\n0.981700 0.725297 0.113567 H\n0.481700 0.774703 0.886433 H\n0.018300 0.274703 0.886433 H\n0.518300 0.225297 0.113567 H\n0.102766 0.712384 0.040106 H\n0.602766 0.787616 0.959894 H\n0.897234 0.287616 0.959894 H\n0.397234 0.212384 0.040106 H\n0.118047 0.671401 0.151949 H\n0.618047 0.828599 0.848051 H\n0.881953 0.328599 0.848051 H\n0.381953 0.171401 0.151949 H\n0.597037 0.752689 0.358428 C\n0.097037 0.747311 0.641572 C\n0.402963 0.247311 0.641572 C\n0.902963 0.252689 0.358428 C\n0.794741 0.625634 0.371948 C\n0.294741 0.874366 0.628052 C\n0.205259 0.374366 0.628052 C\n0.705259 0.125634 0.371948 C\n0.278849 0.850674 0.125435 C\n0.778849 0.649326 0.874565 C\n0.721151 0.149326 0.874565 C\n0.221151 0.350674 0.125435 C\n0.077025 0.726629 0.107716 C\n0.577025 0.773371 0.892284 C\n0.922975 0.273371 0.892284 C\n0.422975 0.226629 0.107716 C\n0.640775 0.627626 0.395769 S\n0.140775 0.872374 0.604231 S\n0.359225 0.372374 0.604231 S\n0.859225 0.127626 0.395769 S\n0.121968 0.854717 0.133804 S\n0.621968 0.645283 0.866196 S\n0.878032 0.145283 0.866196 S\n0.378032 0.354717 0.133804 S\n0.339532 0.618528 0.490416 Cl\n0.839532 0.881472 0.509584 Cl\n0.660468 0.381472 0.509584 Cl\n0.160468 0.118528 0.490416 Cl\n0.336584 0.597583 0.261025 Cl\n0.836584 0.902417 0.738975 Cl\n0.663416 0.402417 0.738975 Cl\n0.163416 0.097583 0.261025 Cl\n0.132192 0.461227 0.389477 Cl\n0.632192 0.038773 0.610523 Cl\n0.867808 0.538773 0.610523 Cl\n0.367808 0.961227 0.389477 Cl\n0.112255 0.731484 0.369026 Cl\n0.612255 0.768516 0.630974 Cl\n0.887745 0.268516 0.630974 Cl\n0.387745 0.231484 0.369026 Cl\n0.916585 0.454113 0.129662 Cl\n0.416585 0.045887 0.870338 Cl\n0.083415 0.545887 0.870338 Cl\n0.583415 0.954113 0.129662 Cl\n0.651469 0.399448 0.238552 Cl\n0.151469 0.100552 0.761448 Cl\n0.348531 0.600552 0.761448 Cl\n0.848531 0.899448 0.238552 Cl\n0.686822 0.632108 0.125086 Cl\n0.186822 0.867892 0.874914 Cl\n0.313178 0.367892 0.874914 Cl\n0.813178 0.132108 0.125086 Cl\n0.660275 0.401970 0.008418 Cl\n0.160275 0.098030 0.991582 Cl\n0.339725 0.598030 0.991582 Cl\n0.839725 0.901970 0.008418 Cl\n",
"nsites": 120,
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"elements": [
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],
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"density": 1.339572104999272,
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"volume": 2300.0657486377877,
"volume_molar": 11.542766412959612,
"formula_full": "Al8 H56 C16 S8 Cl32",
"formula_reduced": "AlH7C2SCl4",
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"energy": -558.5055117300001,
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"spacegroup": 14
},
{
"id": "mp-1120735",
"created_at": "2022-09-04T14:47:14.088306Z",
"structure_string": "V1 In3 Se4\n1.0\n-3.864130 3.864130 3.864130\n3.864130 -3.864130 3.864130\n3.864130 3.864130 -3.864130\nV In Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.343516 0.000000 0.000000 Se\n0.000000 0.000000 0.343516 Se\n0.656484 0.656484 0.656484 Se\n0.000000 0.343516 0.000000 Se\n",
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"density": 5.117376201261506,
"density_atomic": 0.03466369135569951,
"volume": 230.78903853338795,
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"formula_full": "V1 In3 Se4",
"formula_reduced": "VIn3Se4",
"formula_anonymous": "AB3C4",
"energy": -36.83084362,
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"updated_at": "2021-11-28T01:37:59.715000Z",
"spacegroup": 217
},
{
"id": "mp-1175286",
"created_at": "2022-09-04T14:47:14.089669Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.011831 0.000000 0.000000\n-0.872710 7.788170 0.000000\n-0.331689 -3.719525 9.452371\nLi Mn Co O\n7 4 1 12\ndirect\n0.167976 0.330091 0.903496 Li\n0.812549 0.662952 0.592938 Li\n0.495605 0.998405 0.251154 Li\n0.831379 0.664664 0.078297 Li\n0.514886 0.012343 0.748794 Li\n0.179500 0.339975 0.423965 Li\n0.649945 0.327980 0.673833 Li\n0.994807 0.993902 0.995702 Mn\n0.010640 0.013345 0.506473 Mn\n0.347674 0.670274 0.333145 Mn\n0.667792 0.331263 0.166240 Mn\n0.316767 0.651206 0.825678 Co\n0.616341 0.167701 0.966062 O\n0.266825 0.522297 0.643841 O\n0.956933 0.836411 0.302326 O\n0.283581 0.501379 0.136021 O\n0.938475 0.827545 0.799722 O\n0.547631 0.147777 0.465833 O\n0.726715 0.514043 0.870699 O\n0.460905 0.852335 0.529657 O\n0.043082 0.159821 0.198150 O\n0.381138 0.822421 0.022870 O\n0.069016 0.152994 0.695124 O\n0.719836 0.498874 0.369979 O\n",
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"volume": 221.72097560261238,
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"formula_full": "Li7 Mn4 Co1 O12",
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{
"id": "mp-1385907",
"created_at": "2022-09-04T14:47:14.096686Z",
"structure_string": "Mn2 Zn2 F8\n1.0\n2.644266 5.752152 0.000000\n-2.644266 5.752152 0.000000\n0.000000 2.228929 4.700817\nMn Zn F\n2 2 8\ndirect\n0.996604 0.501814 0.250778 Mn\n0.498186 0.003396 0.749222 Mn\n0.737314 0.262686 0.000000 Zn\n0.257550 0.742450 0.500000 Zn\n0.678299 0.566662 0.653651 F\n0.920380 0.826874 0.416318 F\n0.317362 0.432948 0.853079 F\n0.433338 0.321701 0.346349 F\n0.073119 0.174756 0.085060 F\n0.173126 0.079620 0.583682 F\n0.567052 0.682638 0.146921 F\n0.825244 0.926881 0.914940 F\n",
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"formula_full": "Mn2 Zn2 F8",
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{
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{
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"structure_string": "Si6 Rh10\n1.0\n3.911393 0.000000 0.000000\n0.000000 5.395398 0.000000\n0.000000 0.000000 10.306146\nSi Rh\n6 10\ndirect\n0.500000 0.096210 0.654391 Si\n0.500000 0.903790 0.345609 Si\n0.500000 0.596210 0.845609 Si\n0.500000 0.403790 0.154391 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.333118 0.392628 Rh\n0.500000 0.666882 0.607372 Rh\n0.500000 0.833118 0.107372 Rh\n0.500000 0.166882 0.892628 Rh\n0.000000 0.339420 0.712767 Rh\n0.000000 0.660580 0.287233 Rh\n0.000000 0.839420 0.787233 Rh\n0.000000 0.160580 0.212767 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
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{
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"structure_string": "V4 P4 O20\n1.0\n0.000000 6.023697 8.014483\n3.474478 0.000000 8.014483\n3.474478 6.023697 0.000000\nV P O\n4 4 20\ndirect\n0.878087 0.386175 0.400935 V\n0.334803 0.400935 0.386175 V\n0.863825 0.371913 0.915197 V\n0.849065 0.915197 0.371913 V\n0.029737 0.540916 0.967979 P\n0.709084 0.220263 0.788632 P\n0.461368 0.967979 0.540916 P\n0.282021 0.788632 0.220263 P\n0.607537 0.712453 0.434325 O\n0.668340 0.173365 0.335989 O\n0.315474 0.636640 0.392156 O\n0.815675 0.004314 0.642463 O\n0.212292 0.102582 0.757777 O\n0.424478 0.116908 0.366766 O\n0.076635 0.581660 0.427695 O\n0.822305 0.335989 0.173365 O\n0.914011 0.427695 0.581660 O\n0.147418 0.037708 0.322652 O\n0.245686 0.434325 0.712453 O\n0.492223 0.322652 0.037708 O\n0.927348 0.757777 0.102582 O\n0.133092 0.825522 0.158152 O\n0.091848 0.366766 0.116908 O\n0.883234 0.158152 0.825522 O\n0.857844 0.594270 0.934526 O\n0.655730 0.392156 0.636640 O\n0.537547 0.642463 0.004314 O\n0.613360 0.934526 0.594270 O\n",
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{
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"structure_string": "Mg6 Cu16 Si7\n1.0\n0.000000 5.835311 5.835311\n5.835311 0.000000 5.835311\n5.835311 5.835311 0.000000\nMg Cu Si\n6 16 7\ndirect\n0.297862 0.702138 0.297862 Mg\n0.297862 0.702138 0.702138 Mg\n0.702138 0.297862 0.297862 Mg\n0.702138 0.702138 0.297862 Mg\n0.297862 0.297862 0.702138 Mg\n0.702138 0.297862 0.702138 Mg\n0.119865 0.119865 0.119865 Cu\n0.359594 0.880135 0.880135 Cu\n0.880135 0.359594 0.880135 Cu\n0.880135 0.880135 0.359594 Cu\n0.119865 0.640406 0.119865 Cu\n0.119865 0.119865 0.640406 Cu\n0.640406 0.119865 0.119865 Cu\n0.880135 0.880135 0.880135 Cu\n0.332881 0.332881 0.332881 Cu\n0.998643 0.667119 0.667119 Cu\n0.667119 0.998643 0.667119 Cu\n0.667119 0.667119 0.998643 Cu\n0.332881 0.001357 0.332881 Cu\n0.332881 0.332881 0.001357 Cu\n0.001357 0.332881 0.332881 Cu\n0.667119 0.667119 0.667119 Cu\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
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{
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"structure_string": "Mn4 H48 C8 N8 Cl16\n1.0\n7.284671 0.000000 0.000000\n0.000000 7.284671 0.000000\n0.000000 0.000000 19.693592\nMn H C N Cl\n4 48 8 8 16\ndirect\n0.250000 0.750000 0.750000 Mn\n0.750000 0.250000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.250000 Mn\n0.805516 0.305516 0.029038 H\n0.905274 0.243503 0.143832 H\n0.256497 0.594726 0.143832 H\n0.743503 0.405274 0.143832 H\n0.194484 0.694484 0.029038 H\n0.750273 0.424522 0.445841 H\n0.075478 0.749727 0.445841 H\n0.756497 0.905274 0.856168 H\n0.688649 0.188649 0.167950 H\n0.594726 0.743503 0.856168 H\n0.424522 0.750273 0.054159 H\n0.811351 0.311351 0.332050 H\n0.188649 0.311351 0.832050 H\n0.243503 0.094726 0.856168 H\n0.905274 0.756497 0.643832 H\n0.575478 0.249727 0.054159 H\n0.094726 0.756497 0.143832 H\n0.250273 0.924522 0.054159 H\n0.405274 0.743503 0.356168 H\n0.311351 0.811351 0.167950 H\n0.249727 0.575478 0.445841 H\n0.305516 0.194484 0.970962 H\n0.243503 0.905274 0.356168 H\n0.194484 0.305516 0.529038 H\n0.750273 0.575478 0.945841 H\n0.305516 0.805516 0.470962 H\n0.694484 0.805516 0.970962 H\n0.094726 0.243503 0.643832 H\n0.811351 0.688649 0.832050 H\n0.311351 0.188649 0.667950 H\n0.688649 0.811351 0.667950 H\n0.749727 0.075478 0.054159 H\n0.756497 0.094726 0.356168 H\n0.694484 0.194484 0.470962 H\n0.594726 0.256497 0.356168 H\n0.075478 0.250273 0.945841 H\n0.250273 0.075478 0.554159 H\n0.249727 0.424522 0.945841 H\n0.924522 0.749727 0.945841 H\n0.256497 0.405274 0.643832 H\n0.924522 0.250273 0.445841 H\n0.743503 0.594726 0.643832 H\n0.405274 0.256497 0.856168 H\n0.188649 0.688649 0.332050 H\n0.749727 0.924522 0.554159 H\n0.805516 0.694484 0.529038 H\n0.424522 0.249727 0.554159 H\n0.575478 0.750273 0.554159 H\n0.778827 0.278827 0.437232 C\n0.221173 0.721173 0.437232 C\n0.721173 0.778827 0.562768 C\n0.278827 0.778827 0.062768 C\n0.778827 0.721173 0.937232 C\n0.721173 0.221173 0.062768 C\n0.221173 0.278827 0.937232 C\n0.278827 0.221173 0.562768 C\n0.733386 0.766614 0.865646 N\n0.766614 0.266614 0.134354 N\n0.233386 0.266614 0.634354 N\n0.733386 0.233386 0.365646 N\n0.266614 0.233386 0.865646 N\n0.266614 0.766614 0.365646 N\n0.766614 0.733386 0.634354 N\n0.233386 0.733386 0.134354 N\n0.786068 0.713932 0.124879 Cl\n0.713932 0.213932 0.875121 Cl\n0.500000 0.000000 0.727340 Cl\n0.500000 0.000000 0.227340 Cl\n0.213932 0.286068 0.124879 Cl\n0.213932 0.713932 0.624879 Cl\n0.000000 0.500000 0.772660 Cl\n0.786068 0.286068 0.624879 Cl\n0.286068 0.213932 0.375121 Cl\n0.286068 0.786068 0.875121 Cl\n0.000000 0.000000 0.250000 Cl\n0.500000 0.500000 0.250000 Cl\n0.000000 0.500000 0.272660 Cl\n0.000000 0.000000 0.750000 Cl\n0.713932 0.786068 0.375121 Cl\n0.500000 0.500000 0.750000 Cl\n",
"nsites": 84,
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"elements": [
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],
"chemical_system": "C-Cl-H-Mn-N",
"density": 1.6580791635767012,
"density_atomic": 0.08037749463374612,
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"volume_molar": 7.492322057860749,
"formula_full": "Mn4 H48 C8 N8 Cl16",
"formula_reduced": "MnH12C2(NCl2)2",
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"updated_at": "2021-11-28T01:38:04.729000Z",
"spacegroup": 138
},
{
"id": "mp-1095016",
"created_at": "2022-09-04T14:47:14.132986Z",
"structure_string": "Ca1 Mg2\n1.0\n-1.945551 1.945551 5.627645\n1.945551 -1.945551 5.627645\n1.945551 1.945551 -5.627645\nCa Mg\n1 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.816972 0.816972 0.000000 Mg\n0.183028 0.183028 0.000000 Mg\n",
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"elements": [
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{
"id": "mp-1255402",
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n5.049294 0.000000 0.000000\n0.000000 8.447254 0.000000\n0.000000 0.000000 11.434880\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.101212 0.707622 0.619815 Li\n0.601212 0.207622 0.880185 Li\n0.601212 0.292378 0.380185 Li\n0.101212 0.792378 0.119815 Li\n0.729958 0.644801 0.352516 Al\n0.229958 0.144801 0.147484 Al\n0.729958 0.855199 0.852516 Al\n0.229958 0.355199 0.647484 Al\n0.199188 0.468838 0.271146 Si\n0.699188 0.968838 0.228854 Si\n0.699188 0.531162 0.728854 Si\n0.199188 0.031162 0.771146 Si\n0.004243 0.981372 0.598941 H\n0.504243 0.481372 0.901059 H\n0.504243 0.018628 0.401059 H\n0.306995 0.154635 0.523807 H\n0.806995 0.845365 0.476193 H\n0.806995 0.654635 0.976193 H\n0.004243 0.518628 0.098941 H\n0.306995 0.345365 0.023807 H\n0.401604 0.534184 0.673296 O\n0.901604 0.034184 0.826704 O\n0.330562 0.231753 0.013083 O\n0.172210 0.949924 0.633719 O\n0.899914 0.081534 0.157480 O\n0.899914 0.418466 0.657480 O\n0.813411 0.709899 0.745742 O\n0.813411 0.790101 0.245742 O\n0.399914 0.581534 0.342520 O\n0.399914 0.918466 0.842520 O\n0.830562 0.768247 0.986917 O\n0.330562 0.268247 0.513083 O\n0.830562 0.731753 0.486917 O\n0.313411 0.209899 0.754258 O\n0.901604 0.465816 0.326704 O\n0.172210 0.550076 0.133719 O\n0.672210 0.050076 0.366281 O\n0.313411 0.290101 0.254258 O\n0.401604 0.965816 0.173296 O\n0.672210 0.449924 0.866281 O\n",
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{
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"structure_string": "Li1 Fe5 O8\n1.0\n5.045145 -2.919455 0.000000\n5.045145 2.919455 0.000000\n3.355754 0.000000 4.766090\nLi Fe O\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.620141 0.620141 0.620141 Fe\n0.379859 0.379859 0.379859 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.248756 0.779323 0.248756 O\n0.779323 0.248756 0.248756 O\n0.248756 0.248756 0.779323 O\n0.243594 0.243594 0.243594 O\n0.756406 0.756406 0.756406 O\n0.220677 0.751244 0.751244 O\n0.751244 0.751244 0.220677 O\n0.751244 0.220677 0.751244 O\n",
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]
}