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{
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"results": [
{
"id": "mp-1175836",
"created_at": "2022-09-04T14:48:05.512490Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.072186 0.000000 0.000000\n-1.710321 4.814029 0.000000\n-0.393787 -0.308518 11.612689\nLi Mn Co O\n9 2 5 16\ndirect\n0.998889 0.500064 0.884106 Li\n0.500000 0.500000 0.000000 Li\n0.001111 0.499936 0.115894 Li\n0.501950 0.501703 0.245769 Li\n0.004563 0.500603 0.376777 Li\n0.500000 0.500000 0.500000 Li\n0.995437 0.499397 0.623223 Li\n0.498050 0.498297 0.754231 Li\n0.000000 0.000000 0.000000 Li\n0.999786 0.002648 0.753100 Mn\n0.000214 0.997352 0.246900 Mn\n0.501904 0.002142 0.879018 Co\n0.498096 0.997858 0.120982 Co\n0.500282 0.001579 0.376163 Co\n0.000000 0.000000 0.500000 Co\n0.499718 0.998421 0.623837 Co\n0.250150 0.782053 0.754466 O\n0.756112 0.785793 0.861943 O\n0.269853 0.759179 0.009470 O\n0.749017 0.770222 0.133991 O\n0.238704 0.768232 0.260240 O\n0.773788 0.781071 0.374191 O\n0.269166 0.761980 0.504667 O\n0.770270 0.776999 0.621301 O\n0.730147 0.240821 0.990530 O\n0.243888 0.214207 0.138057 O\n0.749850 0.217947 0.245534 O\n0.229730 0.223001 0.378699 O\n0.730834 0.238020 0.495333 O\n0.226212 0.218929 0.625809 O\n0.761296 0.231768 0.739760 O\n0.250983 0.229778 0.866009 O\n",
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],
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"density_atomic": 0.11285305230874126,
"volume": 283.55458133693185,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
},
{
"id": "mp-1044357",
"created_at": "2022-09-04T14:48:05.134958Z",
"structure_string": "Mg2 Ti2 Mn2 P6 O24\n1.0\n7.371195 -4.317812 0.000000\n7.371195 4.317812 0.000000\n4.841958 0.000000 7.038001\nMg Ti Mn P O\n2 2 2 6 24\ndirect\n0.002195 0.002195 0.002195 Mg\n0.502195 0.502195 0.502195 Mg\n0.856469 0.856469 0.856469 Ti\n0.356469 0.356469 0.356469 Ti\n0.643231 0.643231 0.643231 Mn\n0.143231 0.143231 0.143231 Mn\n0.248848 0.955319 0.543971 P\n0.955319 0.543971 0.248848 P\n0.543971 0.248848 0.955319 P\n0.455319 0.748848 0.043971 P\n0.043971 0.455319 0.748848 P\n0.748848 0.043971 0.455319 P\n0.684706 0.888805 0.491312 O\n0.491312 0.684706 0.888805 O\n0.087955 0.946736 0.741810 O\n0.888805 0.491312 0.684706 O\n0.184706 0.991312 0.388805 O\n0.407852 0.758959 0.560627 O\n0.946736 0.741810 0.087955 O\n0.758959 0.560627 0.407852 O\n0.619002 0.815327 0.996878 O\n0.560627 0.407852 0.758959 O\n0.258959 0.907852 0.060627 O\n0.996878 0.619002 0.815327 O\n0.991312 0.388805 0.184706 O\n0.741810 0.087955 0.946736 O\n0.446736 0.587955 0.241810 O\n0.388805 0.184706 0.991312 O\n0.241810 0.446736 0.587955 O\n0.060627 0.258959 0.907852 O\n0.587955 0.241810 0.446736 O\n0.815327 0.996878 0.619002 O\n0.119002 0.496878 0.315327 O\n0.907852 0.060627 0.258959 O\n0.496878 0.315327 0.119002 O\n0.315327 0.119002 0.496878 O\n",
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"volume": 448.0030278107543,
"volume_molar": 7.49427026217377,
"formula_full": "Mg2 Ti2 Mn2 P6 O24",
"formula_reduced": "MgTiMn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -290.08715095,
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"updated_at": "2021-11-28T01:38:31.425000Z",
"spacegroup": 161
},
{
"id": "mp-1186541",
"created_at": "2022-09-04T14:48:05.269440Z",
"structure_string": "Pm6 Sm2\n1.0\n3.660358 -6.339925 0.000000\n3.660358 6.339925 0.000000\n0.000000 0.000000 5.976193\nPm Sm\n6 2\ndirect\n0.166682 0.333364 0.250000 Pm\n0.666636 0.833318 0.250000 Pm\n0.166682 0.833318 0.250000 Pm\n0.833318 0.666636 0.750000 Pm\n0.333364 0.166682 0.750000 Pm\n0.833318 0.166682 0.750000 Pm\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
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"volume": 277.3717930170734,
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"formula_full": "Pm6 Sm2",
"formula_reduced": "Pm3Sm",
"formula_anonymous": "AB3",
"energy": -37.70925032,
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"updated_at": "2021-11-28T01:38:25.762000Z",
"spacegroup": 194
},
{
"id": "mp-2229",
"created_at": "2022-09-04T14:48:05.312018Z",
"structure_string": "Zn1 O1\n1.0\n0.000000 2.169442 2.169442\n2.169442 0.000000 2.169442\n2.169442 2.169442 0.000000\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"chemical_system": "O-Zn",
"density": 6.619789652587246,
"density_atomic": 0.09793904585582935,
"volume": 20.420864656411798,
"volume_molar": 6.148866070091043,
"formula_full": "Zn1 O1",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -9.49491029,
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"band_gap": 0.7218999999999998,
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"updated_at": "2021-11-28T01:38:29.901000Z",
"spacegroup": 225
},
{
"id": "mp-1026754",
"created_at": "2022-09-04T14:48:05.345020Z",
"structure_string": "Ce1 Mg14 Ti1\n1.0\n6.610746 0.000000 -0.000000\n-3.305373 5.725072 -0.000000\n-0.000000 -0.000000 10.403029\nCe Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.163491 0.831745 0.125000 Mg\n0.181642 0.840821 0.625000 Mg\n0.668255 0.336509 0.125000 Mg\n0.659179 0.318358 0.625000 Mg\n0.668255 0.831745 0.125000 Mg\n0.659179 0.840821 0.625000 Mg\n0.332023 0.167977 0.363684 Mg\n0.332023 0.167977 0.886316 Mg\n0.332023 0.664048 0.363684 Mg\n0.332023 0.664048 0.886316 Mg\n0.835952 0.167977 0.363684 Mg\n0.835952 0.167977 0.886316 Mg\n0.833333 0.666667 0.385337 Mg\n0.833333 0.666667 0.864663 Mg\n0.166667 0.333333 0.125000 Ti\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ti"
],
"chemical_system": "Ce-Mg-Ti",
"density": 2.2279212544912506,
"density_atomic": 0.04063766536528118,
"volume": 393.72340551998377,
"volume_molar": 14.819111053424397,
"formula_full": "Ce1 Mg14 Ti1",
"formula_reduced": "CeMg14Ti",
"formula_anonymous": "ABC14",
"energy": -34.50495408,
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"updated_at": "2021-11-28T01:38:23.466000Z",
"spacegroup": 187
},
{
"id": "mp-14587",
"created_at": "2022-09-04T14:48:05.416095Z",
"structure_string": "Zn4 P16\n1.0\n5.045906 0.000000 0.000000\n0.000000 5.045906 0.000000\n0.000000 0.000000 14.633668\nZn P\n4 16\ndirect\n0.801980 0.801980 0.500000 Zn\n0.698020 0.301980 0.750000 Zn\n0.301980 0.698020 0.250000 Zn\n0.198020 0.198020 0.000000 Zn\n0.923881 0.319831 0.299046 P\n0.076119 0.680169 0.799046 P\n0.319831 0.923881 0.700954 P\n0.819831 0.576119 0.049046 P\n0.098455 0.987838 0.374815 P\n0.512162 0.598455 0.624815 P\n0.487838 0.401545 0.124815 P\n0.598455 0.512162 0.375185 P\n0.401545 0.487838 0.875185 P\n0.901545 0.012162 0.874815 P\n0.987838 0.098455 0.625185 P\n0.012162 0.901545 0.125185 P\n0.680169 0.076119 0.200954 P\n0.423881 0.180169 0.450954 P\n0.576119 0.819831 0.950954 P\n0.180169 0.423881 0.549046 P\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "P-Zn",
"density": 3.3747179401820633,
"density_atomic": 0.053678267006991964,
"volume": 372.5902700509102,
"volume_molar": 11.218955260264968,
"formula_full": "Zn4 P16",
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"energy": -93.36509014,
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"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 92
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{
"id": "mp-1195655",
"created_at": "2022-09-04T14:48:05.457343Z",
"structure_string": "Cd4 Cu4 Se8 O24\n1.0\n10.547231 0.000000 0.000000\n0.000000 7.359692 0.000000\n0.000000 0.585050 7.602545\nCd Cu Se O\n4 4 8 24\ndirect\n0.950232 0.513571 0.260538 Cd\n0.450232 0.986429 0.739462 Cd\n0.049768 0.486429 0.739462 Cd\n0.549768 0.013571 0.260538 Cd\n0.917791 0.977023 0.316479 Cu\n0.417791 0.522977 0.683521 Cu\n0.082209 0.022977 0.683521 Cu\n0.582209 0.477023 0.316479 Cu\n0.107959 0.196573 0.053756 Se\n0.607959 0.303427 0.946244 Se\n0.892041 0.803427 0.946244 Se\n0.392041 0.696573 0.053756 Se\n0.779206 0.253520 0.568544 Se\n0.279206 0.246480 0.431456 Se\n0.220794 0.746480 0.431456 Se\n0.720794 0.753520 0.568544 Se\n0.013833 0.169147 0.867073 O\n0.513833 0.330853 0.132927 O\n0.986167 0.830853 0.132927 O\n0.486167 0.669147 0.867073 O\n0.138453 0.424745 0.013449 O\n0.638453 0.075255 0.986551 O\n0.861547 0.575255 0.986551 O\n0.361547 0.924745 0.013449 O\n0.988570 0.212182 0.212557 O\n0.488570 0.287818 0.787443 O\n0.011430 0.787818 0.787443 O\n0.511430 0.712182 0.212557 O\n0.880322 0.071275 0.542955 O\n0.380322 0.428725 0.457045 O\n0.119678 0.928725 0.457045 O\n0.619678 0.571275 0.542955 O\n0.710384 0.278782 0.360005 O\n0.210384 0.221218 0.639995 O\n0.289616 0.721218 0.639995 O\n0.789616 0.778782 0.360005 O\n0.886601 0.432542 0.547598 O\n0.386601 0.067458 0.452402 O\n0.113399 0.567458 0.452402 O\n0.613399 0.932542 0.547598 O\n",
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"formula_full": "Cd4 Cu4 Se8 O24",
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{
"id": "mp-720802",
"created_at": "2022-09-04T14:48:05.480943Z",
"structure_string": "Na12 Hf2 H16 S10 O48\n1.0\n11.290021 0.000000 0.000000\n0.000000 8.631520 0.000000\n0.000000 1.631703 10.670120\nNa Hf H S O\n12 2 16 10 48\ndirect\n0.175026 0.053927 0.506494 Na\n0.675026 0.946073 0.493506 Na\n0.808222 0.531191 0.020643 Na\n0.308222 0.468809 0.979357 Na\n0.529193 0.589582 0.467349 Na\n0.029193 0.410418 0.532651 Na\n0.030355 0.207103 0.049301 Na\n0.530355 0.792897 0.950699 Na\n0.176603 0.692878 0.729179 Na\n0.676603 0.307122 0.270821 Na\n0.436639 0.977344 0.226175 Na\n0.936639 0.022656 0.773825 Na\n0.497941 0.222857 0.727017 Hf\n0.997941 0.777143 0.272983 Hf\n0.842709 0.534633 0.381709 H\n0.342709 0.465367 0.618291 H\n0.924733 0.452691 0.290752 H\n0.424733 0.547309 0.709248 H\n0.341044 0.024174 0.971056 H\n0.841044 0.975826 0.028944 H\n0.769332 0.121645 0.973089 H\n0.269332 0.878355 0.026911 H\n0.957315 0.487779 0.826964 H\n0.457315 0.512221 0.173036 H\n0.886934 0.336311 0.841114 H\n0.386934 0.663689 0.158886 H\n0.243220 0.267120 0.217683 H\n0.743220 0.732880 0.782317 H\n0.169246 0.418746 0.194830 H\n0.669246 0.581254 0.805170 H\n0.731670 0.301656 0.618981 S\n0.231670 0.698344 0.381019 S\n0.198176 0.248766 0.778037 S\n0.698176 0.751234 0.221963 S\n0.439885 0.224826 0.403305 S\n0.939885 0.775174 0.596695 S\n0.425182 0.846697 0.678899 S\n0.925182 0.153303 0.321101 S\n0.552953 0.261166 0.983781 S\n0.052953 0.738834 0.016219 S\n0.653268 0.388998 0.701250 O\n0.153268 0.611002 0.298750 O\n0.661883 0.149354 0.629870 O\n0.161883 0.850646 0.370130 O\n0.732888 0.388472 0.491043 O\n0.232888 0.611528 0.508957 O\n0.851801 0.272643 0.670122 O\n0.351801 0.727357 0.329878 O\n0.325046 0.183120 0.799100 O\n0.825046 0.816880 0.200900 O\n0.166484 0.245558 0.645817 O\n0.666484 0.754442 0.354183 O\n0.120724 0.146415 0.864256 O\n0.620724 0.853585 0.135744 O\n0.199905 0.411989 0.805593 O\n0.699905 0.588011 0.194407 O\n0.433315 0.218238 0.544910 O\n0.933315 0.781762 0.455090 O\n0.534707 0.118352 0.372258 O\n0.034707 0.881648 0.627742 O\n0.468732 0.388766 0.348355 O\n0.968732 0.611234 0.651645 O\n0.324036 0.172787 0.360529 O\n0.824036 0.827213 0.639471 O\n0.485084 0.969732 0.745744 O\n0.985084 0.030268 0.254256 O\n0.505631 0.808128 0.580427 O\n0.005631 0.191872 0.419573 O\n0.408688 0.704555 0.777288 O\n0.908688 0.295445 0.222712 O\n0.308980 0.902678 0.631563 O\n0.808980 0.097322 0.368437 O\n0.577200 0.127759 0.907319 O\n0.077200 0.872241 0.092681 O\n0.495491 0.379450 0.883802 O\n0.995491 0.620550 0.116198 O\n0.469157 0.213808 0.085390 O\n0.969157 0.786192 0.914610 O\n0.665463 0.316613 0.029525 O\n0.165463 0.683387 0.970475 O\n0.422849 0.461336 0.654692 O\n0.922849 0.538664 0.345308 O\n0.845947 0.070560 0.966513 O\n0.345947 0.929440 0.033487 O\n0.926840 0.405473 0.891843 O\n0.426840 0.594527 0.108157 O\n0.195306 0.331650 0.152745 O\n0.695306 0.668350 0.847255 O\n",
"nsites": 88,
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"formula_full": "Na12 Hf2 H16 S10 O48",
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{
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"structure_string": "Pm1 Pr1 Tl2\n1.0\n0.000000 3.911959 3.911959\n3.911959 0.000000 3.911959\n3.911959 3.911959 0.000000\nPm Pr Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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"structure_string": "Li6 Mn2 P2 C2 O14\n1.0\n5.280658 0.000000 0.000000\n0.000000 6.710929 0.000000\n0.000000 0.000000 8.330014\nLi Mn P C O\n6 2 2 2 14\ndirect\n0.400199 0.274699 0.717003 Li\n0.400199 0.725301 0.717003 Li\n0.466548 0.000000 0.080056 Li\n0.900199 0.225301 0.282997 Li\n0.900199 0.774699 0.282997 Li\n0.966548 0.500000 0.919944 Li\n0.476738 0.500000 0.326014 Mn\n0.976738 0.000000 0.673986 Mn\n0.032631 0.500000 0.590984 P\n0.532631 0.000000 0.409016 P\n0.491333 0.500000 0.010123 C\n0.991333 0.000000 0.989877 C\n0.996776 0.000000 0.144101 O\n0.201644 0.000000 0.907738 O\n0.275262 0.500000 0.085123 O\n0.322951 0.500000 0.553322 O\n0.384405 0.000000 0.570682 O\n0.481090 0.816086 0.300050 O\n0.481090 0.183914 0.300050 O\n0.496776 0.500000 0.855899 O\n0.701644 0.500000 0.092262 O\n0.775262 0.000000 0.914877 O\n0.822951 0.000000 0.446678 O\n0.884405 0.500000 0.429318 O\n0.981090 0.683914 0.699950 O\n0.981090 0.316086 0.699950 O\n",
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}