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{
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{
"id": "mp-29364",
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"structure_string": "Li5 Sb1 O5\n1.0\n2.033942 4.913917 0.000000\n-2.033942 4.913917 0.000000\n0.000000 1.902856 5.562911\nLi Sb O\n5 1 5\ndirect\n0.711344 0.711344 0.658300 Li\n0.000000 0.000000 0.500000 Li\n0.311406 0.311406 0.860757 Li\n0.688594 0.688594 0.139243 Li\n0.288656 0.288656 0.341700 Li\n0.000000 0.000000 0.000000 Sb\n0.856099 0.856099 0.826243 O\n0.500000 0.500000 0.000000 O\n0.156854 0.156854 0.682925 O\n0.843146 0.843146 0.317075 O\n0.143901 0.143901 0.173757 O\n",
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{
"id": "mp-1026356",
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"structure_string": "Te4 W3 Se2\n1.0\n1.738808 -3.011704 0.000000\n1.738808 3.011704 0.000000\n0.000000 0.000000 32.083216\nTe W Se\n4 3 2\ndirect\n0.333333 0.666667 0.711013 Te\n0.333333 0.666667 0.173669 Te\n0.333333 0.666667 0.826331 Te\n0.333333 0.666667 0.288987 Te\n0.000000 0.000000 0.768666 W\n0.000000 0.000000 0.231334 W\n0.333333 0.666667 0.000000 W\n0.000000 0.000000 0.050820 Se\n0.000000 0.000000 0.949180 Se\n",
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"W",
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],
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"density": 6.028096020456972,
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"volume": 336.02516750351793,
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"formula_full": "Te4 W3 Se2",
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"formula_anonymous": "A2B3C4",
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{
"id": "mp-878",
"created_at": "2022-09-04T14:47:07.841042Z",
"structure_string": "Ho12 S18\n1.0\n4.014281 0.000000 0.000000\n0.000000 10.159957 0.000000\n0.000000 2.635484 17.403163\nHo S\n12 18\ndirect\n0.750000 0.549089 0.885351 Ho\n0.250000 0.450911 0.114649 Ho\n0.750000 0.486756 0.600679 Ho\n0.250000 0.513244 0.399321 Ho\n0.750000 0.187857 0.279321 Ho\n0.250000 0.812143 0.720679 Ho\n0.750000 0.829631 0.218382 Ho\n0.250000 0.170369 0.781618 Ho\n0.750000 0.123958 0.570128 Ho\n0.250000 0.876042 0.429872 Ho\n0.750000 0.188923 0.979510 Ho\n0.250000 0.811077 0.020490 Ho\n0.750000 0.367398 0.468584 S\n0.250000 0.632602 0.531416 S\n0.750000 0.318742 0.818602 S\n0.250000 0.681258 0.181398 S\n0.750000 0.951247 0.075714 S\n0.250000 0.048753 0.924286 S\n0.750000 0.710182 0.368904 S\n0.250000 0.289818 0.631096 S\n0.750000 0.007370 0.731771 S\n0.250000 0.992630 0.268229 S\n0.750000 0.637594 0.718147 S\n0.250000 0.362406 0.281853 S\n0.250000 0.947926 0.575198 S\n0.750000 0.052074 0.424802 S\n0.250000 0.731238 0.873045 S\n0.750000 0.268762 0.126955 S\n0.250000 0.384711 0.967278 S\n0.750000 0.615289 0.032722 S\n",
"nsites": 30,
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"elements": [
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"chemical_system": "Ho-S",
"density": 5.9805185113743,
"density_atomic": 0.04226622173776164,
"volume": 709.7866515283359,
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"formula_full": "Ho12 S18",
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"spacegroup": 11
},
{
"id": "mp-1225589",
"created_at": "2022-09-04T14:47:07.851936Z",
"structure_string": "Er1 Fe1 Ni4\n1.0\n2.444280 -4.233616 0.000000\n2.444280 4.233616 0.000000\n0.000000 0.000000 3.912497\nEr Fe Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.166480 0.833520 0.500000 Ni\n0.166480 0.332959 0.500000 Ni\n0.667041 0.833520 0.500000 Ni\n",
"nsites": 6,
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"Fe",
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"volume": 80.97415623259849,
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"formula_full": "Er1 Fe1 Ni4",
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"formula_anonymous": "ABC4",
"energy": -37.70680408,
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"updated_at": "2021-11-28T01:37:57.409000Z",
"spacegroup": 187
},
{
"id": "mp-1227976",
"created_at": "2022-09-04T14:47:07.854081Z",
"structure_string": "Ba6 Br2 N3 Cl1\n1.0\n2.093087 9.932744 0.000000\n-2.093087 9.932744 0.000000\n0.000000 3.315891 8.631368\nBa Br N Cl\n6 2 3 1\ndirect\n0.486171 0.486171 0.717657 Ba\n0.152681 0.152681 0.381717 Ba\n0.820166 0.820166 0.048167 Ba\n0.513829 0.513829 0.282343 Ba\n0.179834 0.179834 0.951833 Ba\n0.847319 0.847319 0.618283 Ba\n0.666620 0.666620 0.666707 Br\n0.333380 0.333380 0.333293 Br\n0.000000 0.000000 0.500000 N\n0.666733 0.666733 0.166582 N\n0.333267 0.333267 0.833418 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 12,
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"elements": [
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"N",
"Cl"
],
"chemical_system": "Ba-Br-Cl-N",
"density": 4.910184662443371,
"density_atomic": 0.033436059886801546,
"volume": 358.89396180728954,
"volume_molar": 18.010916299313013,
"formula_full": "Ba6 Br2 N3 Cl1",
"formula_reduced": "Ba6Br2N3Cl",
"formula_anonymous": "AB2C3D6",
"energy": -59.04826022,
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"spacegroup": 12
},
{
"id": "mp-1176445",
"created_at": "2022-09-04T14:47:07.859059Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.404738 0.000000 0.000000\n1.765739 8.218169 0.000000\n0.212052 0.000456 8.946358\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.767376 0.495018 0.917081 Na\n0.221593 0.037559 0.908116 Na\n0.620987 0.878709 0.741386 Na\n0.369485 0.625921 0.742385 Na\n0.619038 0.368605 0.265873 Na\n0.120916 0.868330 0.263275 Na\n0.235052 0.474464 0.080849 Na\n0.754447 0.991811 0.082213 Na\n0.984566 0.764707 0.653849 Fe\n0.484814 0.265178 0.654167 Fe\n0.022591 0.239240 0.351463 Fe\n0.522079 0.741143 0.339924 Fe\n0.762964 0.485936 0.572981 P\n0.271060 0.977702 0.576376 P\n0.735578 0.018316 0.424833 P\n0.236356 0.519049 0.424484 P\n0.514825 0.243487 0.934699 C\n0.009168 0.739328 0.934411 C\n0.988277 0.254976 0.072236 C\n0.484998 0.759471 0.059886 C\n0.977770 0.264934 0.931978 O\n0.467289 0.776361 0.918695 O\n0.402975 0.356494 0.873294 O\n0.887531 0.840702 0.872958 O\n0.600795 0.138847 0.840241 O\n0.104701 0.642143 0.840006 O\n0.824534 0.612938 0.669832 O\n0.343542 0.096773 0.672741 O\n0.636839 0.425711 0.677787 O\n0.153379 0.906710 0.681435 O\n0.319248 0.439695 0.566527 O\n0.810347 0.931597 0.567027 O\n0.902324 0.344499 0.524150 O\n0.414680 0.832904 0.530653 O\n0.600415 0.167558 0.472249 O\n0.099476 0.666804 0.472330 O\n0.186667 0.055883 0.435706 O\n0.678673 0.564233 0.430264 O\n0.864694 0.076941 0.324439 O\n0.168432 0.397055 0.329244 O\n0.358859 0.583410 0.318809 O\n0.663029 0.902910 0.323978 O\n0.891229 0.353278 0.165586 O\n0.391029 0.854576 0.155724 O\n0.600314 0.648613 0.118011 O\n0.102358 0.146300 0.137659 O\n0.537702 0.235568 0.074248 O\n0.032532 0.735150 0.073941 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
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"density": 2.760366232017055,
"density_atomic": 0.07767758531547377,
"volume": 617.9388790866309,
"volume_molar": 7.752739397783983,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.1198373,
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"spacegroup": 1
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{
"id": "mp-1275604",
"created_at": "2022-09-04T14:47:07.863001Z",
"structure_string": "Co4 Ag4 P4 O16\n1.0\n5.643297 -0.068838 1.021858\n1.101348 6.263443 1.732266\n0.121350 -0.175489 9.492505\nCo Ag P O\n4 4 4 16\ndirect\n0.783911 0.165095 0.567044 Co\n0.213517 0.824543 0.435404 Co\n0.327312 0.936139 0.784082 Co\n0.669457 0.062485 0.217967 Co\n0.680940 0.394638 0.876192 Ag\n0.317490 0.609933 0.125675 Ag\n0.180424 0.466306 0.771020 Ag\n0.818580 0.532030 0.230823 Ag\n0.677126 0.714911 0.530265 P\n0.322990 0.278918 0.470430 P\n0.811316 0.873564 0.901308 P\n0.188183 0.133084 0.097394 P\n0.860952 0.845360 0.553292 O\n0.137884 0.150838 0.448240 O\n0.640468 0.778092 0.362591 O\n0.360924 0.220375 0.637084 O\n0.759191 0.477003 0.578701 O\n0.244884 0.517203 0.418445 O\n0.418201 0.786477 0.611592 O\n0.583405 0.206982 0.389913 O\n0.797098 0.091402 0.787785 O\n0.203996 0.915561 0.210167 O\n0.761721 0.900541 0.060582 O\n0.241062 0.106762 0.937374 O\n0.073110 0.747512 0.871978 O\n0.925616 0.257785 0.125503 O\n0.623981 0.747097 0.876786 O\n0.376263 0.259366 0.122363 O\n",
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"volume": 336.9730794091438,
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"formula_full": "Co4 Ag4 P4 O16",
"formula_reduced": "CoAgPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 1
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{
"id": "mp-11418",
"created_at": "2022-09-04T14:47:07.882288Z",
"structure_string": "Tb1 Ga3\n1.0\n4.286838 0.000000 0.000000\n0.000000 4.286838 0.000000\n0.000000 0.000000 4.286838\nTb Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n",
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"density": 7.758844240553991,
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"volume": 78.77913635318585,
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"formula_full": "Tb1 Ga3",
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"formula_anonymous": "AB3",
"energy": -15.88418977,
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"spacegroup": 221
},
{
"id": "mp-22688",
"created_at": "2022-09-04T14:47:07.885397Z",
"structure_string": "Cu8 Se8 O24\n1.0\n6.035938 0.000000 0.000000\n0.000000 7.265112 0.000000\n0.000000 0.000000 12.360798\nCu Se O\n8 8 24\ndirect\n0.845798 0.424966 0.593686 Cu\n0.345798 0.575034 0.906314 Cu\n0.654202 0.924966 0.406314 Cu\n0.154202 0.075034 0.093686 Cu\n0.154202 0.575034 0.406314 Cu\n0.654202 0.424966 0.093686 Cu\n0.345798 0.075034 0.593686 Cu\n0.845798 0.924966 0.906314 Cu\n0.890657 0.951538 0.644424 Se\n0.390657 0.048462 0.855576 Se\n0.609343 0.451538 0.355576 Se\n0.109343 0.548462 0.144424 Se\n0.109343 0.048462 0.355576 Se\n0.609343 0.951538 0.144424 Se\n0.390657 0.548462 0.644424 Se\n0.890657 0.451538 0.855576 Se\n0.027182 0.644806 0.909826 O\n0.527182 0.355194 0.590174 O\n0.472818 0.144806 0.090174 O\n0.972818 0.855194 0.409826 O\n0.972818 0.355194 0.090174 O\n0.472818 0.644806 0.409826 O\n0.527182 0.855194 0.909826 O\n0.027182 0.144806 0.590174 O\n0.640193 0.461639 0.933514 O\n0.140193 0.538361 0.566486 O\n0.859807 0.961639 0.066486 O\n0.359807 0.038361 0.433514 O\n0.359807 0.538361 0.066486 O\n0.859807 0.461639 0.433514 O\n0.140193 0.038361 0.933514 O\n0.640193 0.961639 0.566486 O\n0.793567 0.040654 0.764407 O\n0.293567 0.959346 0.735593 O\n0.706433 0.540654 0.235593 O\n0.206433 0.459346 0.264407 O\n0.206433 0.959346 0.235593 O\n0.706433 0.040654 0.264407 O\n0.293567 0.459346 0.764407 O\n0.793567 0.540654 0.735593 O\n",
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"volume": 542.0428164638371,
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"formula_full": "Cu8 Se8 O24",
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},
{
"id": "mp-1080251",
"created_at": "2022-09-04T14:47:07.891820Z",
"structure_string": "Ce1 Se2\n1.0\n0.000000 3.446999 3.446999\n3.446999 0.000000 3.446999\n3.446999 3.446999 0.000000\nCe Se\n1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n",
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{
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"updated_at": "2021-11-28T01:37:58.639000Z",
"spacegroup": 62
},
{
"id": "mp-720098",
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}
]
}