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{
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{
"id": "mp-760154",
"created_at": "2022-09-04T14:42:17.429605Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.794563 0.000000 0.000000\n0.310173 5.769146 0.000000\n0.128671 0.019549 15.866615\nMn O F\n12 7 17\ndirect\n0.994622 0.155846 0.416078 Mn\n0.021012 0.834905 0.239092 Mn\n0.999444 0.157404 0.079554 Mn\n0.070479 0.167311 0.751203 Mn\n0.011476 0.850353 0.581026 Mn\n0.015826 0.845230 0.908635 Mn\n0.472830 0.311450 0.589222 Mn\n0.514569 0.351814 0.918795 Mn\n0.520086 0.338532 0.261064 Mn\n0.495601 0.651953 0.082873 Mn\n0.504909 0.662325 0.421973 Mn\n0.487764 0.652016 0.753539 Mn\n0.201406 0.092923 0.640430 O\n0.226965 0.885627 0.129347 O\n0.215641 0.896095 0.470312 O\n0.237543 0.889643 0.802621 O\n0.304204 0.400732 0.812938 O\n0.710803 0.382844 0.028402 O\n0.727964 0.386976 0.369371 O\n0.217018 0.117328 0.306169 F\n0.229967 0.123935 0.969188 F\n0.260788 0.388216 0.149498 F\n0.275847 0.620093 0.311557 F\n0.250999 0.394870 0.475079 F\n0.254955 0.593008 0.641631 F\n0.263994 0.614849 0.976974 F\n0.719730 0.614980 0.191892 F\n0.729035 0.623209 0.533373 F\n0.740136 0.615426 0.864878 F\n0.744825 0.382935 0.700476 F\n0.769284 0.115919 0.188851 F\n0.751568 0.115247 0.520007 F\n0.763040 0.888381 0.351413 F\n0.762631 0.886114 0.017845 F\n0.790956 0.131089 0.854943 F\n0.742084 0.860420 0.689750 F\n",
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],
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"volume": 438.8790429298207,
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"formula_full": "Mn12 O7 F17",
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"updated_at": "2021-11-28T01:35:43.843000Z",
"spacegroup": 1
},
{
"id": "mp-669594",
"created_at": "2022-09-04T14:42:17.445767Z",
"structure_string": "Pr20 Ga12\n1.0\n7.971739 0.000000 0.000000\n0.000000 7.971739 0.000000\n0.000000 0.000000 14.718382\nPr Ga\n20 12\ndirect\n0.815518 0.840406 0.603043 Pr\n0.184482 0.840406 0.103043 Pr\n0.159594 0.815518 0.396957 Pr\n0.000000 0.500000 0.719560 Pr\n0.840406 0.184482 0.396957 Pr\n0.684482 0.659594 0.396957 Pr\n0.659594 0.315518 0.603043 Pr\n0.340406 0.684482 0.603043 Pr\n0.000000 0.500000 0.219560 Pr\n0.659594 0.684482 0.103043 Pr\n0.684482 0.340406 0.896957 Pr\n0.840406 0.815518 0.896957 Pr\n0.315518 0.340406 0.396957 Pr\n0.184482 0.159594 0.603043 Pr\n0.815518 0.159594 0.103043 Pr\n0.315518 0.659594 0.896957 Pr\n0.340406 0.315518 0.103043 Pr\n0.500000 0.000000 0.280440 Pr\n0.159594 0.184482 0.896957 Pr\n0.500000 0.000000 0.780440 Pr\n0.618570 0.381430 0.250000 Ga\n0.118570 0.881430 0.750000 Ga\n0.381430 0.381430 0.750000 Ga\n0.381430 0.618570 0.250000 Ga\n0.881430 0.881430 0.250000 Ga\n0.618570 0.618570 0.750000 Ga\n0.000000 0.500000 0.503506 Ga\n0.881430 0.118570 0.750000 Ga\n0.500000 0.000000 0.496494 Ga\n0.500000 0.000000 0.996494 Ga\n0.118570 0.118570 0.250000 Ga\n0.000000 0.500000 0.003506 Ga\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Pr",
"Ga"
],
"chemical_system": "Ga-Pr",
"density": 6.488584234275379,
"density_atomic": 0.03421241769105078,
"volume": 935.3329042387584,
"volume_molar": 17.602207521204388,
"formula_full": "Pr20 Ga12",
"formula_reduced": "Pr5Ga3",
"formula_anonymous": "A3B5",
"energy": -145.95474901,
"energy_per_atom": -4.5610859065625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:45.132000Z",
"spacegroup": 130
},
{
"id": "mp-772069",
"created_at": "2022-09-04T14:42:17.456545Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.468232 2.571368 0.000000\n-4.468232 2.571368 0.000000\n0.000000 0.651816 8.177387\nLi Fe P O\n2 2 2 8\ndirect\n0.811544 0.966053 0.036741 Li\n0.966053 0.811544 0.536741 Li\n0.655583 0.250467 0.703742 Fe\n0.250467 0.655583 0.203742 Fe\n0.634326 0.321747 0.294604 P\n0.321747 0.634326 0.794604 P\n0.324588 0.027837 0.312578 O\n0.786446 0.400825 0.459560 O\n0.853328 0.282574 0.174967 O\n0.608635 0.591511 0.226409 O\n0.027837 0.324588 0.812578 O\n0.400825 0.786446 0.959560 O\n0.282574 0.853328 0.674967 O\n0.591511 0.608635 0.726409 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.7882019844936177,
"density_atomic": 0.07450467748449131,
"volume": 187.9076652994599,
"volume_molar": 8.082902930830821,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -104.56693788,
"energy_per_atom": -7.469066991428571,
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"updated_at": "2021-11-28T01:35:46.199000Z",
"spacegroup": 9
},
{
"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,
"nelements": 3,
"elements": [
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"Zr",
"Ga"
],
"chemical_system": "Ga-Mg-Zr",
"density": 2.347549421938769,
"density_atomic": 0.045129428777898405,
"volume": 354.5358413185989,
"volume_molar": 13.344154630535167,
"formula_full": "Mg14 Zr1 Ga1",
"formula_reduced": "Mg14ZrGa",
"formula_anonymous": "ABC14",
"energy": -34.22876463,
"energy_per_atom": -2.139297789375,
"energy_above_hull": null,
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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,
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"updated_at": "2021-11-28T01:35:43.550000Z",
"spacegroup": 6
},
{
"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,
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"updated_at": "2021-11-28T01:35:31.717000Z",
"spacegroup": 164
},
{
"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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],
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"density": 2.8490394799135097,
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"volume": 631.4815622930197,
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"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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"elements": [
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"density": 6.669993712819775,
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"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
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{
"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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"formula_full": "Cs3 Ti1 F6",
"formula_reduced": "Cs3TiF6",
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"energy": -54.69172457,
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{
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},
{
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{
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"structure_string": "Si28 O56\n1.0\n5.857648 -11.066513 0.000000\n5.857648 11.066513 0.000000\n0.000000 0.000000 12.664551\nSi O\n28 56\ndirect\n0.509273 0.227520 0.500000 Si\n0.772480 0.490727 0.500000 Si\n0.670729 0.062024 0.878786 Si\n0.937976 0.329271 0.121214 Si\n0.670729 0.062024 0.121214 Si\n0.937976 0.329271 0.878786 Si\n0.610209 0.887548 0.684581 Si\n0.112452 0.389791 0.315419 Si\n0.610209 0.887548 0.315419 Si\n0.112452 0.389791 0.684581 Si\n0.654287 0.080763 0.500000 Si\n0.919237 0.345713 0.500000 Si\n0.532463 0.204404 0.875012 Si\n0.795596 0.467537 0.124988 Si\n0.532463 0.204404 0.124988 Si\n0.795596 0.467537 0.875012 Si\n0.893907 0.675173 0.698990 Si\n0.324827 0.106093 0.301010 Si\n0.893907 0.675173 0.301010 Si\n0.324827 0.106093 0.698990 Si\n0.853243 0.883049 0.622786 Si\n0.116951 0.146757 0.377214 Si\n0.853243 0.883049 0.377214 Si\n0.116951 0.146757 0.622786 Si\n0.329119 0.670881 0.623050 Si\n0.329119 0.670881 0.376950 Si\n0.183069 0.816931 0.623374 Si\n0.183069 0.816931 0.376626 Si\n0.045023 0.728094 0.683068 O\n0.271906 0.954977 0.316932 O\n0.045023 0.728094 0.316932 O\n0.271906 0.954977 0.683068 O\n0.964173 0.035827 0.642542 O\n0.964173 0.035827 0.357458 O\n0.878586 0.795900 0.700177 O\n0.204100 0.121414 0.299823 O\n0.878586 0.795900 0.299823 O\n0.204100 0.121414 0.700177 O\n0.616100 0.993080 0.605349 O\n0.006920 0.383900 0.394651 O\n0.616100 0.993080 0.394651 O\n0.006920 0.383900 0.605349 O\n0.643246 0.356754 0.850936 O\n0.643246 0.356754 0.149064 O\n0.497461 0.183624 0.000000 O\n0.816376 0.502539 0.000000 O\n0.713253 0.855364 0.648442 O\n0.144636 0.286747 0.351558 O\n0.713253 0.855364 0.351558 O\n0.144636 0.286747 0.648442 O\n0.640561 0.943168 0.804338 O\n0.056832 0.359439 0.195662 O\n0.640561 0.943168 0.195662 O\n0.056832 0.359439 0.804338 O\n0.467108 0.754892 0.682693 O\n0.245108 0.532892 0.317307 O\n0.467108 0.754892 0.317307 O\n0.245108 0.532892 0.682693 O\n0.586190 0.117220 0.839310 O\n0.882780 0.413810 0.160690 O\n0.586190 0.117220 0.160690 O\n0.882780 0.413810 0.839310 O\n0.857320 0.845098 0.500000 O\n0.154902 0.142680 0.500000 O\n0.842427 0.598641 0.810558 O\n0.401359 0.157573 0.189442 O\n0.842427 0.598641 0.189442 O\n0.401359 0.157573 0.810558 O\n0.618842 0.381158 0.500000 O\n0.633044 0.010256 0.000000 O\n0.989744 0.366956 0.000000 O\n0.422341 0.193756 0.395403 O\n0.806244 0.577659 0.604597 O\n0.422341 0.193756 0.604597 O\n0.806244 0.577659 0.395403 O\n0.255963 0.744037 0.628588 O\n0.255963 0.744037 0.371412 O\n0.809015 0.190985 0.500000 O\n0.574445 0.146424 0.500000 O\n0.853576 0.425555 0.500000 O\n0.824145 0.175855 0.871214 O\n0.824145 0.175855 0.128786 O\n0.350450 0.649550 0.500000 O\n0.160562 0.839438 0.500000 O\n",
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]
}