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{
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{
"id": "mp-1027863",
"created_at": "2022-09-04T14:42:17.460420Z",
"structure_string": "Mg14 Zr1 Ga1\n1.0\n6.373046 0.089219 0.000000\n-3.109257 5.385391 0.000000\n0.000000 0.000000 10.247071\nMg Zr Ga\n14 1 1\ndirect\n0.166145 0.333072 0.625000 Mg\n0.165213 0.832606 0.625000 Mg\n0.663042 0.328285 0.125000 Mg\n0.665818 0.334102 0.625000 Mg\n0.663042 0.834756 0.125000 Mg\n0.665818 0.831715 0.625000 Mg\n0.332464 0.167112 0.372022 Mg\n0.332464 0.167112 0.877978 Mg\n0.332464 0.665353 0.372022 Mg\n0.332464 0.665353 0.877978 Mg\n0.837969 0.168985 0.375172 Mg\n0.837969 0.168985 0.874828 Mg\n0.836930 0.668466 0.370198 Mg\n0.836930 0.668466 0.879802 Mg\n0.159807 0.329903 0.125000 Zr\n0.171460 0.835730 0.125000 Ga\n",
"nsites": 16,
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"formula_full": "Mg14 Zr1 Ga1",
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"total_magnetization": 2.4e-06,
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"updated_at": "2021-11-28T01:35:30.885000Z",
"spacegroup": 38
},
{
"id": "mp-1218482",
"created_at": "2022-09-04T14:42:17.465213Z",
"structure_string": "Sr2 U2 O7\n1.0\n4.063722 0.000000 0.000000\n0.000000 6.714271 0.000000\n0.000000 2.374413 6.521625\nSr U O\n2 2 7\ndirect\n0.000000 0.512064 0.497597 Sr\n0.500000 0.504651 0.995041 Sr\n0.000000 0.003846 0.011327 U\n0.500000 0.995031 0.484782 U\n0.500000 0.318539 0.392270 O\n0.000000 0.321695 0.889328 O\n0.500000 0.669636 0.598233 O\n0.000000 0.685178 0.110654 O\n0.500000 0.046332 0.149623 O\n0.000000 0.953891 0.404634 O\n0.500000 0.969139 0.806511 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sr",
"U",
"O"
],
"chemical_system": "O-Sr-U",
"density": 7.122985342989155,
"density_atomic": 0.06181786560706942,
"volume": 177.94208667634834,
"volume_molar": 9.741748119028093,
"formula_full": "Sr2 U2 O7",
"formula_reduced": "Sr2U2O7",
"formula_anonymous": "A2B2C7",
"energy": -100.86605384,
"energy_per_atom": -9.16964125818182,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.550000Z",
"spacegroup": 6
},
{
"id": "mp-21877",
"created_at": "2022-09-04T14:42:17.468758Z",
"structure_string": "Mn4 Ge2 O8\n1.0\n3.012154 0.000000 0.000000\n0.000000 5.346736 0.000000\n0.000000 0.000000 9.413830\nMn Ge O\n4 2 8\ndirect\n0.500001 0.436462 0.823294 Mn\n0.500001 0.563538 0.176706 Mn\n0.500001 0.936461 0.676706 Mn\n0.500001 0.063537 0.323294 Mn\n0.000000 0.499999 0.500001 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.130073 0.812757 O\n0.000000 0.869926 0.187243 O\n0.000000 0.630074 0.687243 O\n0.000000 0.369927 0.312757 O\n0.500001 0.269422 0.543073 O\n0.500001 0.730578 0.456927 O\n0.500001 0.230577 0.043074 O\n0.500001 0.769421 0.956927 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O",
"density": 5.3999267856919015,
"density_atomic": 0.0923412547427213,
"volume": 151.61154176436546,
"volume_molar": 6.521614609611625,
"formula_full": "Mn4 Ge2 O8",
"formula_reduced": "Mn2GeO4",
"formula_anonymous": "AB2C4",
"energy": -114.13959931,
"energy_per_atom": -8.152828522142856,
"energy_above_hull": null,
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"energy_uncorrected": -101.97159931,
"band_gap": 0.8833000000000002,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:35:43.911000Z",
"spacegroup": 55
},
{
"id": "mp-1245762",
"created_at": "2022-09-04T14:42:17.469416Z",
"structure_string": "Cd1 Pb2 N2\n1.0\n3.501301 -0.000320 0.001392\n-1.750927 3.032695 0.000000\n0.006019 0.003475 9.326748\nCd Pb N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.668382 0.334191 0.200609 Pb\n0.331618 0.665809 0.799391 Pb\n0.665393 0.332697 0.660774 N\n0.334607 0.667303 0.339226 N\n",
"nsites": 5,
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"elements": [
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"Pb",
"N"
],
"chemical_system": "Cd-N-Pb",
"density": 9.303348490848569,
"density_atomic": 0.05048991552154616,
"volume": 99.02967648789769,
"volume_molar": 11.927413024547647,
"formula_full": "Cd1 Pb2 N2",
"formula_reduced": "Cd(PbN)2",
"formula_anonymous": "AB2C2",
"energy": -23.09917883,
"energy_per_atom": -4.619835766,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.717000Z",
"spacegroup": 164
},
{
"id": "mp-616587",
"created_at": "2022-09-04T14:42:17.471329Z",
"structure_string": "Rb8 P8 O24\n1.0\n4.620811 0.000000 0.000000\n0.000000 12.288496 0.000000\n0.000000 6.264864 13.155948\nRb P O\n8 8 24\ndirect\n0.214175 0.568290 0.620647 Rb\n0.732132 0.912289 0.917984 Rb\n0.267868 0.087711 0.082016 Rb\n0.785825 0.431710 0.379353 Rb\n0.232132 0.087711 0.582016 Rb\n0.285825 0.568290 0.120647 Rb\n0.767868 0.912289 0.417984 Rb\n0.714175 0.431710 0.879353 Rb\n0.319869 0.204315 0.309557 P\n0.182288 0.713180 0.835746 P\n0.180131 0.204315 0.809557 P\n0.817712 0.286820 0.164254 P\n0.680131 0.795685 0.690443 P\n0.317712 0.713180 0.335746 P\n0.682288 0.286820 0.664254 P\n0.819869 0.795685 0.190443 P\n0.751849 0.243652 0.584588 O\n0.748151 0.243652 0.084588 O\n0.796299 0.699529 0.153521 O\n0.703701 0.699529 0.653521 O\n0.203701 0.300471 0.846479 O\n0.287395 0.582779 0.358688 O\n0.754870 0.923607 0.619887 O\n0.787395 0.417221 0.141312 O\n0.852686 0.758085 0.798020 O\n0.712605 0.417221 0.641312 O\n0.353214 0.799538 0.731051 O\n0.853214 0.200462 0.768949 O\n0.646786 0.200462 0.268949 O\n0.147314 0.241915 0.201980 O\n0.212605 0.582779 0.858688 O\n0.248151 0.756348 0.415412 O\n0.647314 0.758085 0.298020 O\n0.745130 0.923607 0.119887 O\n0.296299 0.300471 0.346479 O\n0.146786 0.799538 0.231051 O\n0.254870 0.076393 0.880113 O\n0.245130 0.076393 0.380113 O\n0.352686 0.241915 0.701980 O\n0.251849 0.756348 0.915412 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"P",
"O"
],
"chemical_system": "O-P-Rb",
"density": 2.924198418596568,
"density_atomic": 0.053545244407017425,
"volume": 747.0317941952985,
"volume_molar": 11.246826542098596,
"formula_full": "Rb8 P8 O24",
"formula_reduced": "RbPO3",
"formula_anonymous": "ABC3",
"energy": -277.06271137,
"energy_per_atom": -6.9265677842499995,
"energy_above_hull": null,
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"energy_uncorrected": -260.57471137,
"band_gap": 5.3646,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.523000Z",
"spacegroup": 14
},
{
"id": "mp-772547",
"created_at": "2022-09-04T14:42:17.489734Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.816774 0.000000 0.000000\n-0.046558 8.966373 0.000000\n-0.020036 -0.039588 10.331538\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.252349 0.083072 0.121288 Na\n0.251906 0.083725 0.618881 Na\n0.001290 0.257606 0.375996 Na\n0.001767 0.259582 0.876296 Na\n0.498342 0.259131 0.876407 Na\n0.501801 0.741846 0.124893 Na\n0.998316 0.741451 0.124710 Na\n0.501908 0.741146 0.622961 Na\n0.998224 0.741042 0.622609 Na\n0.750298 0.916767 0.879401 Na\n0.490737 0.266650 0.379556 Li\n0.745920 0.917855 0.377841 Li\n0.749022 0.360626 0.113187 Mn\n0.747685 0.360353 0.608834 Mn\n0.249684 0.639907 0.387938 Mn\n0.250132 0.637875 0.889600 Mn\n0.253100 0.409272 0.150486 P\n0.249784 0.410503 0.646258 P\n0.746304 0.591459 0.350545 P\n0.750023 0.588458 0.851285 P\n0.748324 0.059384 0.137880 C\n0.749172 0.055366 0.627550 C\n0.256100 0.943941 0.368403 C\n0.250067 0.939852 0.867847 C\n0.267644 0.088542 0.358806 O\n0.249116 0.083957 0.857170 O\n0.749624 0.117596 0.022404 O\n0.748422 0.108895 0.510608 O\n0.744859 0.146537 0.238892 O\n0.748153 0.145852 0.727321 O\n0.067099 0.318082 0.111230 O\n0.433505 0.318101 0.104850 O\n0.064769 0.318709 0.606211 O\n0.431207 0.318323 0.601826 O\n0.262016 0.424195 0.301844 O\n0.736567 0.431535 0.409566 O\n0.252890 0.427411 0.797071 O\n0.750415 0.430715 0.912425 O\n0.250167 0.568108 0.091228 O\n0.748716 0.572920 0.200180 O\n0.249845 0.568942 0.586808 O\n0.749403 0.570208 0.700707 O\n0.567978 0.689438 0.390635 O\n0.931663 0.681438 0.393179 O\n0.567356 0.680712 0.892444 O\n0.933646 0.681258 0.892495 O\n0.249666 0.860229 0.264864 O\n0.250441 0.855438 0.764872 O\n0.250141 0.880177 0.481195 O\n0.250744 0.877660 0.981500 O\n0.750822 0.915633 0.153502 O\n0.750864 0.912519 0.645519 O\n",
"nsites": 52,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
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"density": 2.8490394799135097,
"density_atomic": 0.08234603051778572,
"volume": 631.4815622930197,
"volume_molar": 7.313213183602448,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.83686386,
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"updated_at": "2021-11-28T01:35:37.926000Z",
"spacegroup": 1
},
{
"id": "mp-1520163",
"created_at": "2022-09-04T14:42:17.535343Z",
"structure_string": "K2 Tb2 Sn2 W2 O12\n1.0\n5.950287 0.000000 0.000000\n0.000000 5.950287 0.000000\n0.000000 0.000000 8.389562\nK Tb Sn W O\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.250000 K\n-0.000000 -0.000000 0.750000 K\n0.500000 -0.000000 0.500000 Tb\n-0.000000 0.500000 0.000000 Tb\n0.500000 0.500000 0.750000 Sn\n0.500000 0.500000 0.250000 Sn\n0.500000 0.000000 0.000000 W\n-0.000000 0.500000 0.500000 W\n0.274447 0.760873 -0.000000 O\n0.725553 0.239127 0.000000 O\n0.239127 0.725553 0.500000 O\n0.760873 0.274447 0.500000 O\n0.725553 0.760873 0.000000 O\n0.760873 0.725553 0.500000 O\n0.274447 0.239127 -0.000000 O\n0.239127 0.274447 0.500000 O\n0.500000 0.000000 0.768101 O\n-0.000000 0.500000 0.731899 O\n0.500000 0.000000 0.231899 O\n-0.000000 0.500000 0.268101 O\n",
"nsites": 20,
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"density": 6.669993712819775,
"density_atomic": 0.06733097147735924,
"volume": 297.04012226713843,
"volume_molar": 8.94408713830159,
"formula_full": "K2 Tb2 Sn2 W2 O12",
"formula_reduced": "KTbSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -154.46216031,
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"spacegroup": 131
},
{
"id": "mp-1112963",
"created_at": "2022-09-04T14:42:17.555772Z",
"structure_string": "Cs3 Ti1 F6\n1.0\n0.000000 4.842957 4.842957\n4.842957 0.000000 4.842957\n4.842957 4.842957 0.000000\nCs Ti F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ti\n0.793702 0.206298 0.206298 F\n0.206298 0.206298 0.793702 F\n0.206298 0.793702 0.793702 F\n0.206298 0.793702 0.206298 F\n0.793702 0.206298 0.793702 F\n0.793702 0.793702 0.206298 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 4.097510161124388,
"density_atomic": 0.04401879657811436,
"volume": 227.17567896828612,
"volume_molar": 13.680839159955907,
"formula_full": "Cs3 Ti1 F6",
"formula_reduced": "Cs3TiF6",
"formula_anonymous": "AB3C6",
"energy": -54.69172457,
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"updated_at": "2021-11-28T01:35:41.898000Z",
"spacegroup": 225
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{
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