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{
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"results": [
{
"id": "mp-625181",
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"structure_string": "Cu2 H4 O4\n1.0\n5.641258 1.478555 0.000000\n-5.641258 1.478555 0.000000\n0.000000 0.252965 5.237890\nCu H O\n2 4 4\ndirect\n0.220749 0.864514 0.715393 Cu\n0.864514 0.220749 0.215393 Cu\n0.555617 0.517629 0.571031 H\n0.517629 0.555617 0.071031 H\n0.965727 0.234515 0.695528 H\n0.234515 0.965727 0.195528 H\n0.585448 0.465587 0.738151 O\n0.465587 0.585448 0.238151 O\n0.845257 0.262930 0.788375 O\n0.262930 0.845257 0.288375 O\n",
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{
"id": "mp-764169",
"created_at": "2022-09-04T14:39:58.776306Z",
"structure_string": "Mn12 O14 F10\n1.0\n5.604352 0.000000 0.000000\n0.000000 4.600704 0.000000\n0.000000 0.043952 15.386589\nMn O F\n12 14 10\ndirect\n0.854120 0.945173 0.411391 Mn\n0.168014 0.985807 0.245475 Mn\n0.852134 0.014065 0.079128 Mn\n0.831986 0.985807 0.745475 Mn\n0.147866 0.014065 0.579128 Mn\n0.145880 0.945173 0.911391 Mn\n0.649417 0.502652 0.585634 Mn\n0.647199 0.511181 0.924338 Mn\n0.637479 0.510541 0.254360 Mn\n0.350583 0.502652 0.085634 Mn\n0.352801 0.511181 0.424338 Mn\n0.362521 0.510541 0.754360 Mn\n0.892586 0.768670 0.302162 O\n0.891283 0.793786 0.634939 O\n0.885744 0.760892 0.968816 O\n0.108717 0.793786 0.134939 O\n0.114256 0.760892 0.468816 O\n0.107414 0.768670 0.802162 O\n0.398276 0.713198 0.316560 O\n0.613658 0.706575 0.475895 O\n0.601724 0.713198 0.816560 O\n0.386342 0.706575 0.975895 O\n0.623705 0.281759 0.029855 O\n0.383392 0.285912 0.194685 O\n0.376295 0.281759 0.529855 O\n0.616608 0.285912 0.694685 O\n0.615423 0.772453 0.141916 F\n0.384577 0.772453 0.641916 F\n0.618158 0.234694 0.367911 F\n0.381842 0.234694 0.867911 F\n0.876195 0.263101 0.193282 F\n0.883589 0.218885 0.514966 F\n0.129035 0.230656 0.358685 F\n0.116411 0.218885 0.014966 F\n0.870965 0.230656 0.858685 F\n0.123805 0.263101 0.693282 F\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "F-Mn-O",
"density": 4.492113593019376,
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"volume": 396.7272670725369,
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"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.72300712,
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"spacegroup": 7
},
{
"id": "mp-637263",
"created_at": "2022-09-04T14:39:58.778409Z",
"structure_string": "Zr10 Al2 Ni8\n1.0\n7.205030 0.000000 0.000000\n0.000000 7.205030 0.000000\n0.000000 0.000000 6.646217\nZr Al Ni\n10 2 8\ndirect\n0.351623 0.184380 0.000000 Zr\n0.815620 0.351623 0.500000 Zr\n0.184380 0.648377 0.500000 Zr\n0.000000 0.000000 0.750000 Zr\n0.189958 0.654197 0.000000 Zr\n0.648377 0.815620 0.000000 Zr\n0.345803 0.189958 0.500000 Zr\n0.654197 0.810042 0.500000 Zr\n0.810042 0.345803 0.000000 Zr\n0.000000 0.000000 0.250000 Zr\n0.500000 0.500000 0.250000 Al\n0.500000 0.500000 0.750000 Al\n0.632095 0.120990 0.742400 Ni\n0.120990 0.367905 0.757600 Ni\n0.879010 0.632095 0.757600 Ni\n0.879010 0.632095 0.242400 Ni\n0.367905 0.879010 0.742400 Ni\n0.367905 0.879010 0.257600 Ni\n0.632095 0.120990 0.257600 Ni\n0.120990 0.367905 0.242400 Ni\n",
"nsites": 20,
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"elements": [
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"density": 6.91006133722161,
"density_atomic": 0.05796740938614677,
"volume": 345.02145622501564,
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"formula_full": "Zr10 Al2 Ni8",
"formula_reduced": "Zr5AlNi4",
"formula_anonymous": "AB4C5",
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"spacegroup": 84
},
{
"id": "mp-1191916",
"created_at": "2022-09-04T14:39:58.782237Z",
"structure_string": "Ag10 P2 Se2 O8\n1.0\n6.985286 0.000000 0.000000\n0.000000 6.985286 0.000000\n0.000000 0.000000 7.363524\nAg P Se O\n10 2 2 8\ndirect\n0.780713 0.719287 0.195721 Ag\n0.219287 0.719287 0.195721 Ag\n0.780713 0.280713 0.195721 Ag\n0.219287 0.280713 0.195721 Ag\n0.719287 0.780713 0.804279 Ag\n0.280713 0.780713 0.804279 Ag\n0.719287 0.219287 0.804279 Ag\n0.280713 0.219287 0.804279 Ag\n0.000000 0.500000 0.469657 Ag\n0.500000 0.000000 0.530343 Ag\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.000471 Se\n0.500000 0.000000 0.999529 Se\n0.500000 0.316274 0.376787 O\n0.500000 0.683726 0.376787 O\n0.816274 0.000000 0.376787 O\n0.183726 0.000000 0.376787 O\n0.000000 0.183726 0.623213 O\n0.000000 0.816274 0.623213 O\n0.683726 0.500000 0.623213 O\n0.316274 0.500000 0.623213 O\n",
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"elements": [
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"chemical_system": "Ag-O-P-Se",
"density": 6.59295935333068,
"density_atomic": 0.06123061051800624,
"volume": 359.29741372626694,
"volume_molar": 9.835180000743346,
"formula_full": "Ag10 P2 Se2 O8",
"formula_reduced": "Ag5PSeO4",
"formula_anonymous": "ABC4D5",
"energy": -110.83143711,
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"updated_at": "2021-11-28T01:34:42.501000Z",
"spacegroup": 129
},
{
"id": "mp-753369",
"created_at": "2022-09-04T14:39:58.841171Z",
"structure_string": "Li4 V2 Si2 O8\n1.0\n5.801033 0.000000 0.000000\n0.000000 4.828909 0.000000\n0.000000 4.789342 6.326307\nLi V Si O\n4 2 2 8\ndirect\n0.854700 0.506753 0.002075 Li\n0.694339 0.764396 0.244126 Li\n0.145300 0.506753 0.502075 Li\n0.305661 0.764396 0.744126 Li\n0.348744 0.270404 0.260568 V\n0.651256 0.270404 0.760568 V\n0.165168 0.992919 0.999022 Si\n0.834832 0.992919 0.499022 Si\n0.319389 0.865180 0.214251 O\n0.700583 0.314187 0.282223 O\n0.838166 0.653585 0.496735 O\n0.102962 0.101176 0.502302 O\n0.680611 0.865180 0.714251 O\n0.299417 0.314187 0.782223 O\n0.897038 0.101176 0.002302 O\n0.161834 0.653585 0.996735 O\n",
"nsites": 16,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.940462765026633,
"density_atomic": 0.09028495003600182,
"volume": 177.2166899756812,
"volume_molar": 6.6701490753427075,
"formula_full": "Li4 V2 Si2 O8",
"formula_reduced": "Li2VSiO4",
"formula_anonymous": "ABC2D4",
"energy": -117.73166008,
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"spacegroup": 7
},
{
"id": "mp-720263",
"created_at": "2022-09-04T14:39:58.688811Z",
"structure_string": "Cu4 H16 Se4 O20\n1.0\n6.668051 0.000000 0.000000\n0.000000 7.490331 0.000000\n0.000000 0.000000 9.319078\nCu H Se O\n4 16 4 20\ndirect\n0.771354 0.033363 0.398929 Cu\n0.228646 0.533363 0.101071 Cu\n0.271354 0.466637 0.601071 Cu\n0.728646 0.966637 0.898929 Cu\n0.683543 0.370285 0.461568 H\n0.316457 0.870285 0.038432 H\n0.183543 0.129715 0.538432 H\n0.816457 0.629715 0.961568 H\n0.871019 0.307186 0.558426 H\n0.128981 0.807186 0.941574 H\n0.371019 0.192814 0.441574 H\n0.628981 0.692814 0.058426 H\n0.013622 0.945426 0.153156 H\n0.986378 0.445426 0.346844 H\n0.513622 0.554574 0.846844 H\n0.486378 0.054574 0.653156 H\n0.074941 0.142355 0.182819 H\n0.925059 0.642355 0.317181 H\n0.574941 0.357645 0.817181 H\n0.425059 0.857645 0.682819 H\n0.478793 0.703791 0.360828 Se\n0.521207 0.203791 0.139172 Se\n0.978793 0.796209 0.639172 Se\n0.021207 0.296209 0.860828 Se\n0.726470 0.776932 0.361194 O\n0.273530 0.276932 0.138806 O\n0.226470 0.723068 0.638806 O\n0.773530 0.223068 0.861194 O\n0.499023 0.517459 0.471359 O\n0.500977 0.017459 0.028641 O\n0.999023 0.982541 0.528641 O\n0.000977 0.482541 0.971359 O\n0.484540 0.603220 0.191237 O\n0.515460 0.103220 0.308763 O\n0.984540 0.896780 0.808763 O\n0.015460 0.396780 0.691237 O\n0.804709 0.289259 0.462771 O\n0.195291 0.789259 0.037229 O\n0.304709 0.210741 0.537229 O\n0.695291 0.710741 0.962771 O\n0.958288 0.058667 0.189921 O\n0.041712 0.558667 0.310079 O\n0.458288 0.441333 0.810079 O\n0.541712 0.941333 0.689921 O\n",
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"formula_full": "Cu4 H16 Se4 O20",
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"spacegroup": 19
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{
"id": "mp-1246006",
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"structure_string": "Na2 Os6 N12\n1.0\n5.512086 0.000000 0.327969\n0.000000 5.362362 0.000000\n0.396516 0.000000 9.360477\nNa Os N\n2 6 12\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.930551 0.504684 0.252955 Os\n0.430551 0.995316 0.752955 Os\n0.069449 0.495316 0.747045 Os\n0.569449 0.004684 0.247045 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.319958 0.005206 0.381635 N\n0.819958 0.494794 0.881635 N\n0.680042 0.994794 0.618365 N\n0.180042 0.505206 0.118365 N\n0.836013 0.832408 0.329424 N\n0.336013 0.667592 0.829424 N\n0.163987 0.167592 0.670576 N\n0.663987 0.332408 0.170576 N\n0.937135 0.315080 0.408326 N\n0.437135 0.184920 0.908326 N\n0.062865 0.684920 0.591674 N\n0.562865 0.815080 0.091674 N\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na2 Os6 N12",
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"formula_anonymous": "AB3C6",
"energy": -165.62174056,
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{
"id": "mp-1192664",
"created_at": "2022-09-04T14:39:58.696000Z",
"structure_string": "Ce6 Mg23 As1\n1.0\n0.000000 7.256585 7.256585\n7.256585 0.000000 7.256585\n7.256585 7.256585 0.000000\nCe Mg As\n6 23 1\ndirect\n0.794927 0.794927 0.205073 Ce\n0.205073 0.794927 0.205073 Ce\n0.794927 0.205073 0.205073 Ce\n0.205073 0.205073 0.794927 Ce\n0.794927 0.205073 0.794927 Ce\n0.205073 0.794927 0.794927 Ce\n0.827412 0.827412 0.517765 Mg\n0.827412 0.517765 0.827412 Mg\n0.517765 0.827412 0.827412 Mg\n0.827412 0.827412 0.827412 Mg\n0.172588 0.172588 0.482235 Mg\n0.172588 0.482235 0.172588 Mg\n0.482235 0.172588 0.172588 Mg\n0.172588 0.172588 0.172588 Mg\n0.619697 0.619697 0.140910 Mg\n0.619697 0.140910 0.619697 Mg\n0.140910 0.619697 0.619697 Mg\n0.619697 0.619697 0.619697 Mg\n0.380303 0.380303 0.859090 Mg\n0.380303 0.859090 0.380303 Mg\n0.859090 0.380303 0.380303 Mg\n0.380303 0.380303 0.380303 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 As\n",
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"volume": 764.2348812028681,
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{
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"structure_string": "Hf6 Fe6 Si12\n1.0\n-2.573292 3.854135 8.486033\n2.573292 -3.854135 8.486033\n2.573292 3.854135 -8.486033\nHf Fe Si\n6 6 12\ndirect\n0.857321 0.595783 0.261539 Hf\n0.142679 0.404217 0.738461 Hf\n0.665756 0.404217 0.261539 Hf\n0.334244 0.595783 0.738461 Hf\n0.141695 0.141695 0.000000 Hf\n0.858305 0.858305 0.000000 Hf\n0.745198 0.000000 0.745198 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.254802 0.000000 0.254802 Fe\n0.000000 0.500000 0.000000 Fe\n0.488040 0.139308 0.348732 Si\n0.511960 0.860692 0.651268 Si\n0.209423 0.860692 0.348732 Si\n0.790577 0.139308 0.651268 Si\n0.702223 0.702223 0.000000 Si\n0.297777 0.297777 0.000000 Si\n0.500000 0.741404 0.241404 Si\n0.500000 0.258596 0.758596 Si\n0.000000 0.254359 0.254359 Si\n0.214338 0.714338 0.500000 Si\n0.000000 0.745641 0.745641 Si\n0.785662 0.285662 0.500000 Si\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:39:58.702923Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.475126 6.382502 0.000000\n-1.475126 6.382502 0.000000\n0.000000 3.002852 11.714755\nLi Mn Co O\n7 2 3 12\ndirect\n0.665661 0.665661 0.563947 Li\n0.335023 0.335023 0.424743 Li\n0.998198 0.998198 0.266365 Li\n0.665538 0.665538 0.100213 Li\n0.333856 0.333856 0.913949 Li\n0.001257 0.001257 0.734779 Li\n0.000212 0.000212 0.497035 Li\n0.999756 0.999756 0.001144 Mn\n0.670329 0.670329 0.830976 Mn\n0.348317 0.348317 0.652650 Co\n0.651720 0.651720 0.344270 Co\n0.326529 0.326529 0.175071 Co\n0.505419 0.505419 0.370845 O\n0.171145 0.171145 0.209217 O\n0.846022 0.846022 0.043763 O\n0.506666 0.506666 0.889211 O\n0.165896 0.165896 0.730601 O\n0.828254 0.828254 0.554097 O\n0.820161 0.820161 0.793698 O\n0.493227 0.493227 0.632933 O\n0.169792 0.169792 0.446424 O\n0.833621 0.833621 0.273931 O\n0.502989 0.502989 0.104404 O\n0.160413 0.160413 0.945732 O\n",
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"nelements": 4,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9690531287370994,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"updated_at": "2021-11-28T01:34:45.937000Z",
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},
{
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"structure_string": "Cs2\n1.0\n2.756158 -4.773806 0.000000\n2.756158 4.773806 0.000000\n0.000000 0.000000 8.894133\nCs\n2\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n",
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"formula_full": "Cs2",
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"updated_at": "2021-11-28T01:34:41.956000Z",
"spacegroup": 194
},
{
"id": "mp-1256030",
"created_at": "2022-09-04T14:39:58.740765Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.938840 0.000000 0.000000\n0.000000 8.845569 0.000000\n0.000000 0.000000 9.671739\nMg Si O\n8 8 24\ndirect\n0.697664 0.664920 0.753444 Mg\n0.696913 0.664627 0.496771 Mg\n0.302336 0.335080 0.253444 Mg\n0.802336 0.164920 0.253444 Mg\n0.303087 0.335373 0.996771 Mg\n0.803087 0.164627 0.996771 Mg\n0.197664 0.835080 0.753444 Mg\n0.196913 0.835373 0.496771 Mg\n0.916850 0.359473 0.757565 Si\n0.583150 0.859473 0.257565 Si\n0.416850 0.140527 0.757565 Si\n0.083150 0.640527 0.257565 Si\n0.914508 0.359208 0.492591 Si\n0.585492 0.859208 0.992591 Si\n0.414508 0.140792 0.492591 Si\n0.085492 0.640792 0.992591 Si\n0.519865 0.223741 0.125009 O\n0.998560 0.499897 0.374916 O\n0.001440 0.500103 0.874916 O\n0.980135 0.723741 0.625009 O\n0.876077 0.788158 0.339930 O\n0.480135 0.776259 0.625009 O\n0.498560 0.000103 0.374916 O\n0.376077 0.711842 0.339930 O\n0.620689 0.288581 0.409996 O\n0.856282 0.652929 0.124581 O\n0.879311 0.788581 0.909996 O\n0.123923 0.211842 0.839930 O\n0.120689 0.211419 0.409996 O\n0.379311 0.711419 0.909996 O\n0.224000 0.045130 0.625195 O\n0.356282 0.847071 0.124581 O\n0.019865 0.276259 0.125009 O\n0.501440 0.999897 0.874916 O\n0.776000 0.954870 0.125195 O\n0.643718 0.152929 0.624581 O\n0.623923 0.288158 0.839930 O\n0.276000 0.545130 0.125195 O\n0.143718 0.347071 0.624581 O\n0.724000 0.454870 0.625195 O\n",
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"chemical_system": "Mg-O-Si",
"density": 3.156229793775328,
"density_atomic": 0.09466832469983821,
"volume": 422.5278109317631,
"volume_molar": 6.361304881114361,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
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"energy": -286.76482036,
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"updated_at": "2021-11-28T01:35:05.040000Z",
"spacegroup": 62
}
]
}