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{
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{
"id": "mp-1226362",
"created_at": "2022-09-04T14:40:52.149186Z",
"structure_string": "Cu6 Te2 Mo2 H2 Cl4 O15\n1.0\n6.204700 0.003196 0.484020\n0.368811 6.378141 0.951390\n0.049991 0.045575 12.128534\nCu Te Mo H Cl O\n6 2 2 2 4 15\ndirect\n0.339950 0.467296 0.105280 Cu\n0.659190 0.531454 0.894425 Cu\n0.011658 0.101547 0.106340 Cu\n0.989029 0.897112 0.893971 Cu\n0.328712 0.963544 0.305636 Cu\n0.666527 0.045478 0.693878 Cu\n0.166459 0.385611 0.840381 Te\n0.832528 0.613135 0.158208 Te\n0.151285 0.951712 0.607987 Mo\n0.848824 0.040031 0.393073 Mo\n0.913767 0.556804 0.405191 H\n0.994120 0.605815 0.516559 H\n0.343265 0.534244 0.280032 Cl\n0.657485 0.464067 0.720371 Cl\n0.482409 0.044153 0.133334 Cl\n0.513995 0.955110 0.865073 Cl\n0.633961 0.545391 0.058071 O\n0.365017 0.454672 0.940572 O\n0.196665 0.681522 0.640119 O\n0.810946 0.309816 0.352920 O\n0.016052 0.172711 0.942165 O\n0.983779 0.826843 0.057516 O\n0.169892 0.997643 0.446624 O\n0.838282 0.033107 0.555261 O\n0.028376 0.976572 0.261744 O\n0.971904 0.017399 0.738723 O\n0.598988 0.941772 0.369024 O\n0.388885 0.075552 0.629973 O\n0.042413 0.391869 0.124300 O\n0.956568 0.606962 0.875071 O\n0.898870 0.659554 0.457479 O\n",
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"elements": [
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"Mo",
"H",
"Cl",
"O"
],
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"density": 4.19739499320893,
"density_atomic": 0.06464384148745272,
"volume": 479.55070872477546,
"volume_molar": 9.3158769983818,
"formula_full": "Cu6 Te2 Mo2 H2 Cl4 O15",
"formula_reduced": "Cu6Te2Mo2H2Cl4O15",
"formula_anonymous": "A2B2C2D4E6F15",
"energy": -181.34604735,
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"updated_at": "2021-11-28T01:35:01.535000Z",
"spacegroup": 1
},
{
"id": "mp-1203028",
"created_at": "2022-09-04T14:41:58.725142Z",
"structure_string": "Ga4 As4 H20 C4 N4 O20\n1.0\n4.704464 0.000000 -0.459577\n0.000000 6.182951 0.000000\n-0.311088 0.000000 19.291074\nGa As H C N O\n4 4 20 4 4 20\ndirect\n0.992695 0.865576 0.746166 Ga\n0.007305 0.365576 0.753834 Ga\n0.007305 0.134424 0.253834 Ga\n0.992695 0.634424 0.246166 Ga\n0.511517 0.107501 0.845632 As\n0.488483 0.607501 0.654368 As\n0.488483 0.892499 0.154368 As\n0.511517 0.392499 0.345632 As\n0.095459 0.115938 0.065942 H\n0.904541 0.615938 0.434058 H\n0.904541 0.884062 0.934058 H\n0.095459 0.384062 0.565942 H\n0.856878 0.294027 0.092435 H\n0.143122 0.794027 0.407565 H\n0.143122 0.705973 0.907565 H\n0.856878 0.205973 0.592435 H\n0.793904 0.175951 0.011734 H\n0.206096 0.675951 0.488266 H\n0.206096 0.824049 0.988266 H\n0.793904 0.324049 0.511734 H\n0.265167 0.482187 0.054656 H\n0.734833 0.982187 0.445344 H\n0.734833 0.517813 0.945344 H\n0.265167 0.017813 0.554656 H\n0.209500 0.335485 0.974158 H\n0.790500 0.835485 0.525842 H\n0.790500 0.664515 0.025842 H\n0.209500 0.164515 0.474158 H\n0.103136 0.413505 0.015355 C\n0.896864 0.913505 0.484645 C\n0.896864 0.586495 0.984645 C\n0.103136 0.086495 0.515355 C\n0.948446 0.241554 0.049150 N\n0.051554 0.741554 0.450850 N\n0.051554 0.758446 0.950850 N\n0.948446 0.258446 0.549150 N\n0.653285 0.078460 0.929748 O\n0.346715 0.578460 0.570252 O\n0.346715 0.921540 0.070252 O\n0.653285 0.421540 0.429748 O\n0.310301 0.880144 0.822713 O\n0.689699 0.380144 0.677287 O\n0.689699 0.119856 0.177287 O\n0.310301 0.619856 0.322713 O\n0.317165 0.342332 0.831684 O\n0.682835 0.842332 0.668316 O\n0.682835 0.657668 0.168316 O\n0.317165 0.157668 0.331684 O\n0.790827 0.112459 0.793108 O\n0.209173 0.612459 0.706892 O\n0.209173 0.887541 0.206892 O\n0.790827 0.387541 0.293108 O\n0.132035 0.119376 0.698298 O\n0.867965 0.619376 0.801702 O\n0.867965 0.880624 0.301702 O\n0.132035 0.380624 0.198298 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Ga",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-Ga-H-N-O",
"density": 3.031516592504477,
"density_atomic": 0.09995634510345604,
"volume": 560.2445741892554,
"volume_molar": 6.024770867489212,
"formula_full": "Ga4 As4 H20 C4 N4 O20",
"formula_reduced": "GaAsH5CNO5",
"formula_anonymous": "ABCDE5F5",
"energy": -325.34698772,
"energy_per_atom": -5.809767637857143,
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"energy_uncorrected": -310.16298772,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:31.712000Z",
"spacegroup": 14
},
{
"id": "mp-693340",
"created_at": "2022-09-04T14:41:58.907406Z",
"structure_string": "Al4 Zn4 P8 H13 N3 O32\n1.0\n9.002909 0.000000 0.000000\n-1.370540 -9.392761 0.000000\n-1.242302 0.131235 -9.418411\nAl Zn P H N O\n4 4 8 13 3 32\ndirect\n0.064849 0.205720 0.950352 Al\n0.387079 0.569432 0.685672 Al\n0.611669 0.432375 0.310460 Al\n0.889236 0.690306 0.579294 Al\n0.126501 0.317052 0.445822 Zn\n0.448183 0.042577 0.795190 Zn\n0.559051 0.957015 0.207774 Zn\n0.935962 0.779350 0.027641 Zn\n0.094142 0.917514 0.789237 P\n0.036446 0.432234 0.711376 P\n0.472546 0.293114 0.562630 P\n0.584414 0.782695 0.914574 P\n0.411582 0.209436 0.084244 P\n0.547049 0.706895 0.445006 P\n0.956177 0.558043 0.295680 P\n0.918014 0.074971 0.199677 P\n0.255470 0.636447 0.983615 H\n0.175939 0.591616 0.131253 H\n0.147855 0.093432 0.320083 H\n0.270851 0.475368 0.057424 H\n0.369151 0.624951 0.135898 H\n0.623210 0.377225 0.873506 H\n0.719556 0.538016 0.937731 H\n0.778067 0.975872 0.625879 H\n0.675893 0.111361 0.591748 H\n0.813662 0.411501 0.879583 H\n0.736228 0.383353 0.028971 H\n0.769525 0.051781 0.464194 H\n0.869227 0.142075 0.605658 H\n0.268131 0.581934 0.077314 N\n0.722477 0.427072 0.929929 N\n0.773607 0.069491 0.572009 N\n0.102179 0.813270 0.913555 O\n0.016414 0.363614 0.859257 O\n0.036661 0.057316 0.835875 O\n0.006143 0.310456 0.601443 O\n0.052306 0.127688 0.332944 O\n0.089279 0.475373 0.333956 O\n0.196312 0.516581 0.713469 O\n0.244429 0.954457 0.731545 O\n0.250327 0.254825 0.038039 O\n0.322013 0.262440 0.465327 O\n0.410107 0.663265 0.528209 O\n0.461962 0.659970 0.843588 O\n0.467616 0.410728 0.676158 O\n0.485640 0.183170 0.952293 O\n0.600249 0.912867 0.817842 O\n0.541810 0.854618 0.385825 O\n0.520455 0.161794 0.640104 O\n0.399382 0.081850 0.184104 O\n0.532642 0.815417 0.057167 O\n0.538702 0.595337 0.322571 O\n0.505202 0.345338 0.160312 O\n0.601311 0.344049 0.471652 O\n0.693910 0.699653 0.550443 O\n0.733456 0.715789 0.934318 O\n0.769475 0.075515 0.258912 O\n0.801369 0.456944 0.277711 O\n0.920306 0.538288 0.685100 O\n0.971230 0.851089 0.665966 O\n0.951834 0.670652 0.413389 O\n0.958278 0.933517 0.160381 O\n0.982824 0.624955 0.152712 O\n0.937729 0.186252 0.080311 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
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"Zn",
"P",
"H",
"N",
"O"
],
"chemical_system": "Al-H-N-O-P-Zn",
"density": 2.4695305046139016,
"density_atomic": 0.08035746051507252,
"volume": 796.4412960511069,
"volume_molar": 7.494189987338434,
"formula_full": "Al4 Zn4 P8 H13 N3 O32",
"formula_reduced": "Al4Zn4P8H13N3O32",
"formula_anonymous": "A3B4C4D8E13F32",
"energy": -433.35944626,
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"updated_at": "2021-11-28T01:35:35.821000Z",
"spacegroup": 1
},
{
"id": "mp-698396",
"created_at": "2022-09-04T14:39:17.957563Z",
"structure_string": "Cu2 H8 C4 N2 Cl6 O2\n1.0\n6.320241 0.000000 0.000000\n1.106281 7.844156 0.000000\n1.960560 2.464449 7.769967\nCu H C N Cl O\n2 8 4 2 6 2\ndirect\n0.703289 0.911379 0.612463 Cu\n0.296711 0.088621 0.387537 Cu\n0.969845 0.277637 0.753653 H\n0.030155 0.722363 0.246347 H\n0.913613 0.462039 0.858494 H\n0.086387 0.537961 0.141506 H\n0.719068 0.527215 0.572693 H\n0.280932 0.472785 0.427307 H\n0.509987 0.360047 0.708879 H\n0.490013 0.639953 0.291121 H\n0.884561 0.324804 0.865024 C\n0.115439 0.675196 0.134976 C\n0.569210 0.495360 0.675296 C\n0.430790 0.504640 0.324704 C\n0.757148 0.229779 0.986239 N\n0.242852 0.770221 0.013761 N\n0.621244 0.924662 0.359726 Cl\n0.378756 0.075338 0.640274 Cl\n0.017891 0.759516 0.565442 Cl\n0.982109 0.240484 0.434558 Cl\n0.756028 0.916962 0.857380 Cl\n0.243972 0.083038 0.142620 Cl\n0.477749 0.605733 0.745942 O\n0.522251 0.394267 0.254058 O\n",
"nsites": 24,
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],
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"density": 1.9653813109130263,
"density_atomic": 0.0623034658440675,
"volume": 385.211314890041,
"volume_molar": 9.665819835885463,
"formula_full": "Cu2 H8 C4 N2 Cl6 O2",
"formula_reduced": "CuH4C2NCl3O",
"formula_anonymous": "ABCD2E3F4",
"energy": -116.63583102,
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"updated_at": "2021-11-28T01:34:25.078000Z",
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},
{
"id": "mp-771006",
"created_at": "2022-09-04T14:40:26.864963Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.107872 -0.026997 5.177763\n8.927833 6.845036 0.204964\n-8.586822 6.388039 -0.275018\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.757490 0.154306 0.071054 Na\n0.757599 0.654120 0.570781 Na\n0.257576 0.382048 0.123433 Na\n0.257318 0.881969 0.623731 Na\n0.749775 0.620891 0.877262 Na\n0.748331 0.120883 0.377702 Na\n0.229328 0.164876 0.873791 Li\n0.230762 0.664723 0.373655 Li\n0.765092 0.839168 0.123766 Li\n0.762316 0.339839 0.624014 Li\n0.245763 0.855890 0.945084 Li\n0.244499 0.355640 0.444897 Li\n0.784597 0.052073 0.705549 Fe\n0.217770 0.445563 0.789795 Fe\n0.786025 0.551825 0.205765 Fe\n0.218182 0.945485 0.289857 Fe\n0.715072 0.330938 0.911388 P\n0.715392 0.830845 0.411163 P\n0.291781 0.668464 0.083003 P\n0.289774 0.168522 0.582971 P\n0.711827 0.402467 0.362847 C\n0.713083 0.902477 0.862817 C\n0.280349 0.594499 0.641450 C\n0.280322 0.094659 0.141567 C\n0.296809 0.167513 0.066947 O\n0.297011 0.667401 0.566980 O\n0.954803 0.414341 0.343702 O\n0.955971 0.913924 0.843273 O\n0.536797 0.460196 0.308093 O\n0.537935 0.960495 0.808361 O\n0.827494 0.195791 0.875879 O\n0.828169 0.695719 0.375750 O\n0.794330 0.387569 0.057418 O\n0.794578 0.887517 0.557167 O\n0.413502 0.328748 0.895549 O\n0.413867 0.828510 0.395337 O\n0.177648 0.599009 0.173746 O\n0.175983 0.098829 0.673597 O\n0.823452 0.404218 0.823265 O\n0.823640 0.904072 0.322988 O\n0.592512 0.670691 0.102746 O\n0.590490 0.170948 0.602889 O\n0.216329 0.607961 0.938437 O\n0.214210 0.108102 0.438394 O\n0.181424 0.804779 0.111885 O\n0.179289 0.304804 0.611906 O\n0.487076 0.547312 0.684677 O\n0.487219 0.048337 0.185550 O\n0.056649 0.565227 0.673734 O\n0.056715 0.064624 0.173122 O\n0.638601 0.835650 0.935662 O\n0.637481 0.335536 0.435607 O\n",
"nsites": 52,
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"elements": [
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],
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"density": 2.834371791230522,
"density_atomic": 0.08677287191098108,
"volume": 599.2656328506215,
"volume_molar": 6.940119218571006,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.34111777,
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"updated_at": "2021-11-28T01:34:57.121000Z",
"spacegroup": 1
},
{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
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{
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{
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"structure_string": "Pu2 H36 C6 S6 O36 F18\n1.0\n7.035502 -12.185847 0.000000\n7.035502 12.185847 0.000000\n0.000000 0.000000 7.385382\nPu H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.097991 0.455195 0.642487 H\n0.642796 0.097991 0.142487 H\n0.455195 0.357204 0.142487 H\n0.544805 0.642796 0.642487 H\n0.357204 0.902009 0.642487 H\n0.902009 0.544805 0.142487 H\n0.902009 0.544805 0.357513 H\n0.357204 0.902009 0.857513 H\n0.544805 0.642796 0.857513 H\n0.455195 0.357204 0.357513 H\n0.642796 0.097991 0.357513 H\n0.097991 0.455195 0.857513 H\n0.275577 0.506463 0.421335 H\n0.769114 0.275577 0.921335 H\n0.506463 0.230886 0.921335 H\n0.493537 0.769114 0.421335 H\n0.230886 0.724423 0.421335 H\n0.724423 0.493537 0.921335 H\n0.724423 0.493537 0.578665 H\n0.230886 0.724423 0.078665 H\n0.493537 0.769114 0.078665 H\n0.506463 0.230886 0.578665 H\n0.769114 0.275577 0.578665 H\n0.275577 0.506463 0.078665 H\n0.362927 0.492864 0.535076 H\n0.870063 0.362927 0.035076 H\n0.492864 0.129937 0.035076 H\n0.507136 0.870063 0.535076 H\n0.129937 0.637073 0.535076 H\n0.637073 0.507136 0.035076 H\n0.637073 0.507136 0.464924 H\n0.129937 0.637073 0.964924 H\n0.507136 0.870063 0.964924 H\n0.492864 0.129937 0.464924 H\n0.870063 0.362927 0.464924 H\n0.362927 0.492864 0.964924 H\n0.005877 0.229127 0.250000 C\n0.776750 0.005877 0.750000 C\n0.229127 0.223250 0.750000 C\n0.770873 0.776750 0.250000 C\n0.223250 0.994123 0.250000 C\n0.994123 0.770873 0.750000 C\n0.058459 0.380363 0.250000 S\n0.678096 0.058459 0.750000 S\n0.380363 0.321904 0.750000 S\n0.619637 0.678096 0.250000 S\n0.321904 0.941541 0.250000 S\n0.941541 0.619637 0.750000 S\n0.142642 0.491325 0.750000 O\n0.651317 0.142642 0.250000 O\n0.491325 0.348683 0.250000 O\n0.508675 0.651317 0.750000 O\n0.348683 0.857358 0.750000 O\n0.857358 0.508675 0.250000 O\n0.336892 0.544510 0.507372 O\n0.792382 0.336892 0.007372 O\n0.544510 0.207618 0.007372 O\n0.455490 0.792382 0.507372 O\n0.207618 0.663108 0.507372 O\n0.663108 0.455490 0.007372 O\n0.663108 0.455490 0.492628 O\n0.207618 0.663108 0.992628 O\n0.455490 0.792382 0.992628 O\n0.544510 0.207618 0.492628 O\n0.792382 0.336892 0.492628 O\n0.336892 0.544510 0.992628 O\n0.014651 0.399374 0.417503 O\n0.615276 0.014651 0.917503 O\n0.399374 0.384724 0.917503 O\n0.600626 0.615276 0.417503 O\n0.384724 0.985349 0.417503 O\n0.985349 0.600626 0.917503 O\n0.985349 0.600626 0.582497 O\n0.384724 0.985349 0.082497 O\n0.600626 0.615276 0.082497 O\n0.399374 0.384724 0.582497 O\n0.615276 0.014651 0.582497 O\n0.014651 0.399374 0.082497 O\n0.178146 0.429190 0.250000 O\n0.748956 0.178146 0.750000 O\n0.429190 0.251044 0.750000 O\n0.570810 0.748956 0.250000 O\n0.251044 0.821854 0.250000 O\n0.821854 0.570810 0.750000 O\n0.041315 0.200271 0.398750 F\n0.841044 0.041315 0.898750 F\n0.200271 0.158956 0.898750 F\n0.799729 0.841044 0.398750 F\n0.158956 0.958685 0.398750 F\n0.958685 0.799729 0.898750 F\n0.958685 0.799729 0.601250 F\n0.158956 0.958685 0.101250 F\n0.799729 0.841044 0.101250 F\n0.200271 0.158956 0.601250 F\n0.841044 0.041315 0.601250 F\n0.041315 0.200271 0.101250 F\n0.894765 0.174625 0.250000 F\n0.720140 0.894765 0.750000 F\n0.174625 0.279860 0.750000 F\n0.825375 0.720140 0.250000 F\n0.279860 0.105235 0.250000 F\n0.105235 0.825375 0.750000 F\n",
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}
]
}