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{
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{
"id": "mp-776606",
"created_at": "2022-09-04T14:47:12.684945Z",
"structure_string": "Fe16 O24\n1.0\n5.142575 0.000000 0.000000\n0.015577 5.383236 0.000000\n0.003672 0.101670 14.901235\nFe O\n16 24\ndirect\n0.999625 0.822817 0.076310 Fe\n0.002114 0.260492 0.179052 Fe\n0.996659 0.683622 0.572028 Fe\n0.002900 0.237011 0.679902 Fe\n0.499730 0.760369 0.181764 Fe\n0.497514 0.741008 0.680792 Fe\n0.501336 0.323408 0.074901 Fe\n0.502296 0.185348 0.572552 Fe\n0.496810 0.814329 0.426400 Fe\n0.497285 0.684363 0.929838 Fe\n0.499879 0.255738 0.319010 Fe\n0.501423 0.244342 0.821260 Fe\n0.000938 0.312635 0.425233 Fe\n0.001932 0.750985 0.324339 Fe\n0.996202 0.738764 0.821114 Fe\n0.001505 0.181076 0.928531 Fe\n0.863222 0.881886 0.205698 O\n0.857853 0.610094 0.702804 O\n0.853097 0.154772 0.052028 O\n0.846527 0.334210 0.548835 O\n0.808202 0.035496 0.372689 O\n0.802274 0.458431 0.877338 O\n0.702134 0.544658 0.371523 O\n0.702241 0.959369 0.876649 O\n0.653488 0.833039 0.549328 O\n0.652364 0.655581 0.051890 O\n0.635406 0.383815 0.200956 O\n0.639751 0.110431 0.702714 O\n0.346209 0.896895 0.297312 O\n0.357525 0.610229 0.797190 O\n0.352774 0.170566 0.447911 O\n0.348067 0.330961 0.950505 O\n0.298283 0.461706 0.621850 O\n0.305908 0.045708 0.123718 O\n0.194332 0.546429 0.121955 O\n0.196042 0.958138 0.622362 O\n0.146715 0.670150 0.446898 O\n0.153387 0.832723 0.951576 O\n0.142991 0.111979 0.797017 O\n0.143062 0.406426 0.296230 O\n",
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"elements": [
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"formula_full": "Fe16 O24",
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"updated_at": "2021-11-28T01:38:00.326000Z",
"spacegroup": 1
},
{
"id": "mp-861504",
"created_at": "2022-09-04T14:47:12.084650Z",
"structure_string": "Pr4 B4 O12\n1.0\n5.095533 0.000000 0.000000\n0.000000 5.837472 0.000000\n0.000000 0.000000 8.229292\nPr B O\n4 4 12\ndirect\n0.250000 0.741400 0.083820 Pr\n0.750000 0.758600 0.583820 Pr\n0.250000 0.241400 0.416180 Pr\n0.750000 0.258600 0.916180 Pr\n0.250000 0.584713 0.738573 B\n0.750000 0.915287 0.238573 B\n0.250000 0.084713 0.761427 B\n0.750000 0.415287 0.261427 B\n0.015831 0.589687 0.823418 O\n0.984169 0.910313 0.323418 O\n0.484169 0.089687 0.676582 O\n0.515831 0.410313 0.176582 O\n0.984169 0.410313 0.176582 O\n0.015831 0.089687 0.676582 O\n0.515831 0.910313 0.323418 O\n0.484169 0.589687 0.823418 O\n0.250000 0.598056 0.571037 O\n0.750000 0.901944 0.071037 O\n0.250000 0.098056 0.928963 O\n0.750000 0.401944 0.428963 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "B-O-Pr",
"density": 5.419346189219481,
"density_atomic": 0.08170583901640657,
"volume": 244.78054739740193,
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"formula_full": "Pr4 B4 O12",
"formula_reduced": "PrBO3",
"formula_anonymous": "ABC3",
"energy": -174.20493275,
"energy_per_atom": -8.710246637500001,
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"updated_at": "2021-11-28T01:37:58.607000Z",
"spacegroup": 62
},
{
"id": "mp-1174096",
"created_at": "2022-09-04T14:47:12.107248Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.968755 0.000000 0.000000\n-1.128498 7.719821 0.000000\n-0.045699 -2.096708 7.872748\nLi Mn Co O\n6 2 2 10\ndirect\n0.804674 0.600262 0.891335 Li\n0.013751 0.012820 0.499889 Li\n0.193350 0.399220 0.103806 Li\n0.376337 0.790093 0.689492 Li\n0.608937 0.207588 0.316556 Li\n0.179168 0.389328 0.592453 Li\n0.005303 0.000774 0.002438 Mn\n0.611417 0.207355 0.793224 Mn\n0.393682 0.797177 0.205598 Co\n0.792726 0.590896 0.407600 Co\n0.364348 0.802072 0.959274 O\n0.595559 0.197306 0.565921 O\n0.809408 0.609194 0.171825 O\n0.038929 0.025677 0.763534 O\n0.177593 0.416210 0.353856 O\n0.182366 0.378474 0.843800 O\n0.430396 0.787193 0.437170 O\n0.636265 0.192454 0.036254 O\n0.801400 0.607178 0.626738 O\n0.984389 0.988731 0.239237 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.951713752646983,
"density_atomic": 0.11084651832972765,
"volume": 180.4296634785348,
"volume_molar": 5.432864153735839,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.5236465,
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"updated_at": "2021-11-28T01:37:56.697000Z",
"spacegroup": 1
},
{
"id": "mp-1106354",
"created_at": "2022-09-04T14:47:12.116714Z",
"structure_string": "Ce14 Ni6\n1.0\n0.000000 0.000000 -5.988055\n-4.740462 -8.189593 0.000000\n-4.740462 8.189593 0.000000\nCe Ni\n14 6\ndirect\n0.416312 0.333272 0.666728 Ce\n0.916312 0.666728 0.333272 Ce\n0.243018 0.129078 0.870922 Ce\n0.244020 0.741500 0.870407 Ce\n0.244020 0.129593 0.258500 Ce\n0.743018 0.870922 0.129078 Ce\n0.744020 0.258500 0.129593 Ce\n0.744020 0.870407 0.741500 Ce\n0.471575 0.540957 0.459043 Ce\n0.471761 0.917871 0.458786 Ce\n0.471761 0.541214 0.082129 Ce\n0.971575 0.459043 0.540957 Ce\n0.971761 0.082129 0.541214 Ce\n0.971761 0.458786 0.917871 Ce\n0.198902 0.812413 0.187587 Ni\n0.198815 0.375165 0.187392 Ni\n0.198815 0.812608 0.624835 Ni\n0.698902 0.187587 0.812413 Ni\n0.698815 0.624835 0.812608 Ni\n0.698815 0.187392 0.375165 Ni\n",
"nsites": 20,
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"elements": [
"Ce",
"Ni"
],
"chemical_system": "Ce-Ni",
"density": 8.263674858182423,
"density_atomic": 0.04301611957280489,
"volume": 464.94198450769017,
"volume_molar": 13.999730379695247,
"formula_full": "Ce14 Ni6",
"formula_reduced": "Ce7Ni3",
"formula_anonymous": "A3B7",
"energy": -121.15834898,
"energy_per_atom": -6.057917449,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:59.979000Z",
"spacegroup": 186
},
{
"id": "mp-505611",
"created_at": "2022-09-04T14:47:12.179470Z",
"structure_string": "Sr2 Cu2 Ni1 S2 O2\n1.0\n-1.939183 1.939183 9.342096\n1.939183 -1.939183 9.342096\n1.939183 1.939183 -9.342096\nSr Cu Ni S O\n2 2 1 2 2\ndirect\n0.591549 0.591549 0.000000 Sr\n0.408451 0.408451 0.000000 Sr\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.826147 0.826147 0.000000 S\n0.173853 0.173853 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"Ni",
"S",
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],
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"density": 5.4021906134590605,
"density_atomic": 0.06404726691356975,
"volume": 140.52121868284064,
"volume_molar": 9.402650651942313,
"formula_full": "Sr2 Cu2 Ni1 S2 O2",
"formula_reduced": "Sr2Cu2Ni(SO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -49.14353652,
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"updated_at": "2021-11-28T01:37:55.024000Z",
"spacegroup": 139
},
{
"id": "mp-1022583",
"created_at": "2022-09-04T14:47:12.195260Z",
"structure_string": "K1 Mg6 Zr1\n1.0\n4.716323 -4.726400 0.000000\n4.716323 4.726400 0.000000\n0.000000 0.000000 4.702089\nK Mg Zr\n1 6 1\ndirect\n0.130540 0.869460 0.000000 K\n0.630522 0.879853 0.000000 Mg\n0.120147 0.369478 0.000000 Mg\n0.848454 0.602532 0.500000 Mg\n0.397468 0.151546 0.500000 Mg\n0.849795 0.150205 0.500000 Mg\n0.400164 0.599836 0.500000 Mg\n0.622911 0.377089 0.000000 Zr\n",
"nsites": 8,
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"elements": [
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"Mg",
"Zr"
],
"chemical_system": "K-Mg-Zr",
"density": 2.1874740386688547,
"density_atomic": 0.03816235193192142,
"volume": 209.63068561055564,
"volume_molar": 15.780318704525907,
"formula_full": "K1 Mg6 Zr1",
"formula_reduced": "KMg6Zr",
"formula_anonymous": "ABC6",
"energy": -17.74144444,
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"updated_at": "2021-11-28T01:37:55.848000Z",
"spacegroup": 38
},
{
"id": "mp-734430",
"created_at": "2022-09-04T14:47:12.216946Z",
"structure_string": "Se4 O12\n1.0\n5.581690 0.000000 0.000000\n0.000000 6.126338 0.000000\n0.000000 0.000000 9.452005\nSe O\n4 12\ndirect\n0.129983 0.976861 0.116304 Se\n0.629983 0.523139 0.883696 Se\n0.370017 0.023139 0.616304 Se\n0.870017 0.476861 0.383696 Se\n0.902335 0.141187 0.098594 O\n0.402335 0.358813 0.901406 O\n0.597665 0.858813 0.598594 O\n0.097665 0.641187 0.401406 O\n0.381172 0.067876 0.181098 O\n0.881172 0.432124 0.818902 O\n0.118828 0.932124 0.681098 O\n0.618828 0.567876 0.318902 O\n0.099598 0.721176 0.073644 O\n0.599598 0.778824 0.926356 O\n0.400402 0.278824 0.573644 O\n0.900402 0.221176 0.426356 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 323.21433137472917,
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"formula_full": "Se4 O12",
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"energy": -84.99850684,
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"spacegroup": 19
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{
"id": "mp-1222203",
"created_at": "2022-09-04T14:47:12.235551Z",
"structure_string": "Na16 Ti7 Si8 O40\n1.0\n9.369171 4.958665 0.000000\n-9.369171 4.958665 0.000000\n0.000000 4.852904 9.846880\nNa Ti Si O\n16 7 8 40\ndirect\n0.754353 0.002771 0.250489 Na\n0.271339 0.509261 0.247640 Na\n0.997229 0.245647 0.749511 Na\n0.490739 0.728661 0.752360 Na\n0.728661 0.490739 0.752360 Na\n0.245647 0.997229 0.749511 Na\n0.509261 0.271339 0.247640 Na\n0.002771 0.754353 0.250489 Na\n0.168397 0.168397 0.248025 Na\n0.675231 0.675231 0.241102 Na\n0.831603 0.831603 0.751975 Na\n0.324769 0.324769 0.758898 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.738057 0.261943 0.000000 Na\n0.261943 0.738057 0.000000 Na\n0.854450 0.358610 0.254514 Ti\n0.358610 0.854450 0.254514 Ti\n0.641390 0.145550 0.745486 Ti\n0.145550 0.641390 0.745486 Ti\n0.721891 0.721891 0.524484 Ti\n0.278109 0.278109 0.475516 Ti\n0.000000 0.000000 0.000000 Ti\n0.875900 0.124100 0.500000 Si\n0.376721 0.623279 0.500000 Si\n0.632933 0.893991 0.992125 Si\n0.106009 0.367067 0.007875 Si\n0.623279 0.376721 0.500000 Si\n0.124100 0.875900 0.500000 Si\n0.367067 0.106009 0.007875 Si\n0.893991 0.632933 0.992125 Si\n0.208483 0.387536 0.103831 O\n0.762439 0.912817 0.061235 O\n0.612464 0.791517 0.896169 O\n0.087183 0.237561 0.938765 O\n0.077813 0.225695 0.443605 O\n0.580049 0.728426 0.429839 O\n0.774305 0.922187 0.556395 O\n0.271574 0.419951 0.570161 O\n0.237561 0.087183 0.938765 O\n0.791517 0.612464 0.896169 O\n0.912817 0.762439 0.061235 O\n0.387536 0.208483 0.103831 O\n0.419951 0.271574 0.570161 O\n0.922187 0.774305 0.556395 O\n0.728426 0.580049 0.429839 O\n0.225695 0.077813 0.443605 O\n0.029067 0.530397 0.255474 O\n0.530397 0.029067 0.255474 O\n0.469603 0.970933 0.744526 O\n0.970933 0.469603 0.744526 O\n0.705269 0.079329 0.891419 O\n0.199806 0.548844 0.886563 O\n0.920671 0.294731 0.108581 O\n0.451156 0.800194 0.113437 O\n0.831588 0.183881 0.618263 O\n0.340299 0.692317 0.613479 O\n0.816119 0.168412 0.381737 O\n0.307683 0.659701 0.386521 O\n0.800194 0.451156 0.113437 O\n0.294731 0.920671 0.108581 O\n0.548844 0.199806 0.886563 O\n0.079329 0.705269 0.891419 O\n0.659701 0.307683 0.386521 O\n0.168412 0.816119 0.381737 O\n0.692317 0.340299 0.613479 O\n0.183881 0.831588 0.618263 O\n0.421806 0.421806 0.314877 O\n0.968208 0.968208 0.185908 O\n0.578194 0.578194 0.685123 O\n0.031792 0.031792 0.814092 O\n",
"nsites": 71,
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"density": 2.84498620936757,
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"volume": 914.9441306981092,
"volume_molar": 7.760454003661762,
"formula_full": "Na16 Ti7 Si8 O40",
"formula_reduced": "Na16Ti7(SiO5)8",
"formula_anonymous": "A7B8C16D40",
"energy": -518.8064667,
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"updated_at": "2021-11-28T01:37:57.363000Z",
"spacegroup": 12
},
{
"id": "mp-1214050",
"created_at": "2022-09-04T14:47:12.391207Z",
"structure_string": "Ca4 Er1 B3 O10\n1.0\n8.050165 4.065482 0.000000\n-8.050165 4.065482 0.000000\n0.000000 0.686635 3.477860\nCa Er B O\n4 1 3 10\ndirect\n0.328407 0.552378 0.277285 Ca\n0.552378 0.328407 0.277285 Ca\n0.878054 0.242424 0.949104 Ca\n0.242424 0.878054 0.949104 Ca\n0.802093 0.802093 0.602714 Er\n0.170389 0.170389 0.904959 B\n0.940244 0.552817 0.524340 B\n0.552817 0.940244 0.524340 B\n0.022490 0.742197 0.526010 O\n0.742197 0.022490 0.526010 O\n0.633492 0.633492 0.180392 O\n0.182337 0.331253 0.857686 O\n0.331253 0.182337 0.857686 O\n0.995623 0.995623 0.999349 O\n0.036027 0.498880 0.330051 O\n0.498880 0.036027 0.330051 O\n0.761163 0.416230 0.721366 O\n0.416230 0.761163 0.721366 O\n",
"nsites": 18,
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"formula_full": "Ca4 Er1 B3 O10",
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{
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{
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"structure_string": "Nb12 Cd2 Br32 O36\n1.0\n0.000000 10.763932 10.763932\n10.763932 0.000000 10.763932\n10.763932 10.763932 0.000000\nNb Cd Br O\n12 2 32 36\ndirect\n0.351987 0.351987 0.648013 Nb\n0.648013 0.648013 0.351987 Nb\n0.351987 0.648013 0.351987 Nb\n0.648013 0.351987 0.648013 Nb\n0.648013 0.351987 0.351987 Nb\n0.351987 0.648013 0.648013 Nb\n0.898013 0.898013 0.601987 Nb\n0.601987 0.601987 0.898013 Nb\n0.898013 0.601987 0.898013 Nb\n0.601987 0.898013 0.601987 Nb\n0.601987 0.898013 0.898013 Nb\n0.898013 0.601987 0.601987 Nb\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.261125 0.497793 0.497793 Br\n0.497793 0.261125 0.743288 Br\n0.497793 0.743288 0.261125 Br\n0.743288 0.497793 0.497793 Br\n0.497793 0.497793 0.261125 Br\n0.261125 0.743288 0.497793 Br\n0.743288 0.261125 0.497793 Br\n0.497793 0.497793 0.743288 Br\n0.497793 0.261125 0.497793 Br\n0.743288 0.497793 0.261125 Br\n0.261125 0.497793 0.743288 Br\n0.497793 0.743288 0.497793 Br\n0.988875 0.752207 0.752207 Br\n0.752207 0.988875 0.506712 Br\n0.752207 0.506712 0.988875 Br\n0.506712 0.752207 0.752207 Br\n0.752207 0.752207 0.988875 Br\n0.988875 0.506712 0.752207 Br\n0.506712 0.988875 0.752207 Br\n0.752207 0.752207 0.506712 Br\n0.752207 0.988875 0.752207 Br\n0.506712 0.752207 0.988875 Br\n0.988875 0.752207 0.506712 Br\n0.752207 0.506712 0.752207 Br\n0.037079 0.320974 0.320974 Br\n0.320974 0.037079 0.320974 Br\n0.320974 0.320974 0.037079 Br\n0.320974 0.320974 0.320974 Br\n0.212921 0.929026 0.929026 Br\n0.929026 0.212921 0.929026 Br\n0.929026 0.929026 0.212921 Br\n0.929026 0.929026 0.929026 Br\n0.272442 0.272442 0.727558 O\n0.727558 0.727558 0.272442 O\n0.272442 0.727558 0.272442 O\n0.727558 0.272442 0.727558 O\n0.727558 0.272442 0.272442 O\n0.272442 0.727558 0.727558 O\n0.977558 0.977558 0.522442 O\n0.522442 0.522442 0.977558 O\n0.977558 0.522442 0.977558 O\n0.522442 0.977558 0.522442 O\n0.522442 0.977558 0.977558 O\n0.977558 0.522442 0.522442 O\n0.600394 0.183238 0.183238 O\n0.183238 0.600394 0.033131 O\n0.183238 0.033131 0.600394 O\n0.033131 0.183238 0.183238 O\n0.183238 0.183238 0.600394 O\n0.600394 0.033131 0.183238 O\n0.033131 0.600394 0.183238 O\n0.183238 0.183238 0.033131 O\n0.183238 0.600394 0.183238 O\n0.033131 0.183238 0.600394 O\n0.600394 0.183238 0.033131 O\n0.183238 0.033131 0.183238 O\n0.649606 0.066762 0.066762 O\n0.066762 0.649606 0.216869 O\n0.066762 0.216869 0.649606 O\n0.216869 0.066762 0.066762 O\n0.066762 0.066762 0.649606 O\n0.649606 0.216869 0.066762 O\n0.216869 0.649606 0.066762 O\n0.066762 0.066762 0.216869 O\n0.066762 0.649606 0.066762 O\n0.216869 0.066762 0.649606 O\n0.649606 0.066762 0.216869 O\n0.066762 0.216869 0.066762 O\n",
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"formula_full": "Nb12 Cd2 Br32 O36",
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"updated_at": "2021-11-28T01:38:01.379000Z",
"spacegroup": 227
},
{
"id": "mp-774802",
"created_at": "2022-09-04T14:47:12.174347Z",
"structure_string": "Nb2 Cu2 P4 O16\n1.0\n6.207111 0.000000 0.000000\n0.000000 5.121461 0.000000\n0.000000 0.205677 9.950335\nNb Cu P O\n2 2 4 16\ndirect\n0.750000 0.470462 0.776009 Nb\n0.250000 0.529538 0.223991 Nb\n0.250000 0.929687 0.722594 Cu\n0.750000 0.070313 0.277406 Cu\n0.250000 0.444402 0.900096 P\n0.750000 0.896204 0.597316 P\n0.250000 0.103796 0.402684 P\n0.750000 0.555598 0.099904 P\n0.750000 0.656088 0.949319 O\n0.250000 0.738661 0.895415 O\n0.045174 0.321795 0.832737 O\n0.454826 0.321795 0.832737 O\n0.938852 0.740710 0.672401 O\n0.561148 0.740710 0.672401 O\n0.750000 0.184942 0.642985 O\n0.250000 0.129423 0.551132 O\n0.750000 0.870577 0.448868 O\n0.250000 0.815058 0.357015 O\n0.061148 0.259290 0.327599 O\n0.438852 0.259290 0.327599 O\n0.545174 0.678205 0.167263 O\n0.954826 0.678205 0.167263 O\n0.750000 0.261339 0.104585 O\n0.250000 0.343912 0.050681 O\n",
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}
]
}