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{
"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",
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},
{
"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",
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"volume": 358.89396180728954,
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"formula_full": "Ba6 Br2 N3 Cl1",
"formula_reduced": "Ba6Br2N3Cl",
"formula_anonymous": "AB2C3D6",
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"updated_at": "2021-11-28T01:37:52.746000Z",
"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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"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"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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"updated_at": "2021-11-28T01:37:55.954000Z",
"spacegroup": 1
},
{
"id": "mp-1385999",
"created_at": "2022-09-04T14:47:07.862411Z",
"structure_string": "Ca1 La2 W1 O6\n1.0\n5.031088 -2.999258 0.000000\n5.031088 2.999258 0.000000\n3.243096 0.000000 4.877472\nCa La W O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.765596 0.765596 0.765596 La\n0.234404 0.234404 0.234404 La\n0.000000 0.000000 0.000000 W\n0.783064 0.345526 0.125601 O\n0.125601 0.783064 0.345526 O\n0.345526 0.125601 0.783064 O\n0.216936 0.654474 0.874399 O\n0.654474 0.874399 0.216936 O\n0.874399 0.216936 0.654474 O\n",
"nsites": 10,
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"elements": [
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"La",
"W",
"O"
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"chemical_system": "Ca-La-O-W",
"density": 6.742954744733206,
"density_atomic": 0.06793592291925611,
"volume": 147.19752923479527,
"volume_molar": 8.864442405761523,
"formula_full": "Ca1 La2 W1 O6",
"formula_reduced": "CaLa2WO6",
"formula_anonymous": "ABC2D6",
"energy": -85.98275326,
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"updated_at": "2021-11-28T01:37:53.236000Z",
"spacegroup": 148
},
{
"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",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 5.159864880984239,
"density_atomic": 0.08309269111080278,
"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
},
{
"id": "mp-1175153",
"created_at": "2022-09-04T14:47:07.863749Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n1.968523 6.100872 0.854467\n-5.658679 -0.048790 8.845809\n5.327890 0.022549 4.199939\nLi Mn Co O\n14 8 2 24\ndirect\n0.666681 0.166592 0.166730 Li\n0.666578 0.666699 0.666745 Li\n0.989095 0.122385 0.386391 Li\n0.989161 0.622542 0.886421 Li\n0.344241 0.710944 0.446898 Li\n0.344174 0.210784 0.946872 Li\n0.664634 0.043102 0.781301 Li\n0.664633 0.543096 0.281486 Li\n0.668688 0.290311 0.551811 Li\n0.668692 0.790304 0.051984 Li\n0.352433 0.962818 0.215662 Li\n0.352387 0.462916 0.715583 Li\n0.980908 0.870518 0.617679 Li\n0.980955 0.370422 0.117760 Li\n0.992327 0.001254 0.007365 Mn\n0.992269 0.501293 0.507474 Mn\n0.341046 0.832098 0.825951 Mn\n0.341102 0.332071 0.325834 Mn\n0.337659 0.084243 0.572330 Mn\n0.337992 0.584380 0.072372 Mn\n0.995672 0.749070 0.260983 Mn\n0.995334 0.248949 0.760949 Mn\n0.666666 0.416655 0.916688 Co\n0.666667 0.916649 0.416688 Co\n0.003050 0.685517 0.534886 O\n0.003027 0.185565 0.034721 O\n0.330268 0.147787 0.298442 O\n0.330300 0.647749 0.798598 O\n0.321354 0.258759 0.650353 O\n0.321428 0.758620 0.150503 O\n0.011895 0.074706 0.682809 O\n0.011973 0.574563 0.182957 O\n0.647921 0.094773 0.481420 O\n0.647940 0.594719 0.981572 O\n0.685403 0.738560 0.351887 O\n0.685389 0.238612 0.851733 O\n0.320053 0.018354 0.869843 O\n0.320126 0.518276 0.369966 O\n0.013256 0.315099 0.463340 O\n0.013332 0.815032 0.963467 O\n0.987808 0.924140 0.322054 O\n0.987831 0.424232 0.822132 O\n0.345507 0.909174 0.511303 O\n0.345480 0.409081 0.011216 O\n0.651142 0.859682 0.708267 O\n0.651180 0.359663 0.208215 O\n0.682196 0.973616 0.125154 O\n0.682148 0.473629 0.625210 O\n",
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"formula_full": "Li14 Mn8 Co2 O24",
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{
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"structure_string": "Y2 W2 Cl2 O8\n1.0\n4.952566 3.688086 -1.546501\n4.952566 -3.688086 -1.546501\n-0.013227 0.000000 -6.952293\nY W Cl O\n2 2 2 8\ndirect\n0.277902 0.277902 0.615963 Y\n0.722098 0.722098 0.384037 Y\n0.137238 0.137238 0.232389 W\n0.862762 0.862762 0.767611 W\n0.510706 0.510706 0.731617 Cl\n0.489294 0.489294 0.268383 Cl\n0.043987 0.043987 0.701885 O\n0.956013 0.956013 0.298115 O\n0.610151 0.990567 0.651302 O\n0.389849 0.009433 0.348698 O\n0.009433 0.389849 0.348698 O\n0.990567 0.610151 0.651302 O\n0.206408 0.206408 0.963802 O\n0.793592 0.793592 0.036198 O\n",
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{
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"structure_string": "Li2 Sm2 Se4\n1.0\n-2.904056 2.904056 5.847626\n2.904056 -2.904056 5.847626\n2.904056 2.904056 -5.847626\nLi Sm Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.750292 0.750292 0.000000 Se\n0.249708 0.249708 0.000000 Se\n0.999708 0.499708 0.500000 Se\n0.500292 0.000292 0.500000 Se\n",
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"formula_full": "Li2 Sm2 Se4",
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{
"id": "mp-6972",
"created_at": "2022-09-04T14:47:07.866098Z",
"structure_string": "Y1 Cu1 O2\n1.0\n5.819596 -1.781441 0.000000\n5.819596 1.781441 0.000000\n5.274277 0.000000 3.036976\nY Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Cu\n0.893529 0.893529 0.893529 O\n0.106471 0.106471 0.106471 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:47:07.867574Z",
"structure_string": "Sc2 Zn1 Pd1\n1.0\n-5.122491 5.616204 7.940206\n5.122491 -5.616204 7.940206\n5.122491 5.616204 -7.940206\nSc Zn Pd\n2 1 1\ndirect\n0.000000 0.267271 0.267271 Sc\n0.000000 0.732729 0.732729 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pd\n",
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],
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"formula_full": "Sc2 Zn1 Pd1",
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"updated_at": "2021-11-28T01:37:56.090000Z",
"spacegroup": 71
},
{
"id": "mp-1042756",
"created_at": "2022-09-04T14:47:07.878765Z",
"structure_string": "Mg4 Ni6 O16\n1.0\n2.864765 -4.961919 0.000000\n2.864765 4.961919 0.000000\n0.000000 0.000000 9.169588\nMg Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.027134 Mg\n0.333333 0.666667 0.527134 Mg\n0.666667 0.333333 0.418546 Mg\n0.333333 0.666667 0.918546 Mg\n0.670327 0.835163 0.246858 Ni\n0.835163 0.164837 0.746858 Ni\n0.164837 0.329673 0.246858 Ni\n0.835163 0.670327 0.746858 Ni\n0.329673 0.164837 0.746858 Ni\n0.164837 0.835163 0.246858 Ni\n0.843736 0.156264 0.142550 O\n0.687472 0.843736 0.642550 O\n0.156264 0.312528 0.642550 O\n0.843736 0.687472 0.142550 O\n0.312528 0.156264 0.142550 O\n0.156264 0.843736 0.642550 O\n0.519228 0.480772 0.863172 O\n0.038455 0.519228 0.363172 O\n0.480772 0.961545 0.363172 O\n0.519228 0.038455 0.863172 O\n0.000000 0.000000 0.349851 O\n0.000000 0.000000 0.849851 O\n0.333333 0.666667 0.140232 O\n0.961545 0.480772 0.863172 O\n0.480772 0.519228 0.363172 O\n0.666667 0.333333 0.640232 O\n",
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}
]
}