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{
"id": "mp-23593",
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"structure_string": "Sr3 Co2 Cl2 O5\n1.0\n-1.980594 1.980594 12.076851\n1.980594 -1.980594 12.076851\n1.980594 1.980594 -12.076851\nSr Co Cl O\n3 2 2 5\ndirect\n0.152877 0.152877 0.000000 Sr\n0.847123 0.847123 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.423426 0.423426 0.000000 Co\n0.576574 0.576574 0.000000 Co\n0.701088 0.701088 0.000000 Cl\n0.298912 0.298912 0.000000 Cl\n0.586329 0.086329 0.500000 O\n0.413671 0.913671 0.500000 O\n0.086329 0.586329 0.500000 O\n0.500000 0.500000 0.000000 O\n0.913671 0.413671 0.500000 O\n",
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{
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"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n6.066403 0.000000 0.000000\n1.993974 8.807356 0.000000\n1.845112 1.064913 9.632442\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.972729 0.965543 0.702128 Li\n0.721480 0.467213 0.951267 Li\n0.778500 0.534765 0.549663 Li\n0.471917 0.965746 0.201585 Li\n0.528334 0.034098 0.798356 Li\n0.221275 0.466451 0.451669 Li\n0.278450 0.534378 0.047793 Li\n0.029317 0.032294 0.298227 Li\n0.788345 0.793535 0.976346 Mn\n0.962042 0.706017 0.273055 Mn\n0.712491 0.205550 0.522497 Mn\n0.538623 0.294040 0.227003 Mn\n0.291234 0.792878 0.479288 Mn\n0.038677 0.294068 0.726739 Mn\n0.210510 0.205942 0.023535 Mn\n0.462634 0.702419 0.774854 Fe\n0.983033 0.367746 0.279291 B\n0.732267 0.867508 0.531173 B\n0.766497 0.132643 0.970545 B\n0.482952 0.369049 0.777861 B\n0.516831 0.632704 0.220542 B\n0.233383 0.866700 0.027049 B\n0.267128 0.132148 0.470550 B\n0.016940 0.632571 0.721186 B\n0.904572 0.864466 0.415926 O\n0.841407 0.634834 0.834869 O\n0.886234 0.253459 0.938228 O\n0.932991 0.483530 0.364464 O\n0.683874 0.984377 0.614938 O\n0.815925 0.016380 0.886039 O\n0.863847 0.246628 0.310891 O\n0.611229 0.747216 0.565976 O\n0.658102 0.365014 0.664377 O\n0.405319 0.863969 0.911586 O\n0.637343 0.752912 0.188040 O\n0.432512 0.488125 0.860317 O\n0.565578 0.516530 0.135695 O\n0.363073 0.248670 0.812553 O\n0.592128 0.135132 0.084869 O\n0.342958 0.635343 0.335141 O\n0.387066 0.252851 0.438413 O\n0.137924 0.752466 0.689883 O\n0.186156 0.982654 0.112149 O\n0.316137 0.015885 0.386020 O\n0.066908 0.516436 0.636151 O\n0.112968 0.746512 0.061412 O\n0.157310 0.365868 0.164920 O\n0.092857 0.134733 0.584939 O\n",
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
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"spacegroup": 1
},
{
"id": "mp-1226652",
"created_at": "2022-09-04T14:46:05.115364Z",
"structure_string": "Co3 Ni9 P4\n1.0\n4.373475 0.000000 0.000000\n2.178298 6.283223 0.000000\n2.175740 0.004687 6.301951\nCo Ni P\n3 9 4\ndirect\n0.325646 0.811791 0.033098 Co\n0.861403 0.967119 0.815329 Co\n0.644505 0.031673 0.184501 Co\n0.583781 0.390255 0.948238 Ni\n0.925628 0.610543 0.051687 Ni\n0.464932 0.949291 0.610353 Ni\n0.024503 0.051658 0.389366 Ni\n0.611528 0.396135 0.332767 Ni\n0.338607 0.604375 0.667617 Ni\n0.056671 0.332780 0.604246 Ni\n0.991750 0.667644 0.396673 Ni\n0.165994 0.186624 0.966803 Ni\n0.196782 0.332852 0.238688 P\n0.765859 0.667568 0.762351 P\n0.570951 0.237072 0.665466 P\n0.471461 0.762620 0.332816 P\n",
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"formula_full": "Co3 Ni9 P4",
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"spacegroup": 1
},
{
"id": "mp-780394",
"created_at": "2022-09-04T14:46:05.126501Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.150704 0.000000 0.000000\n0.000000 8.073261 0.000000\n0.000000 1.247739 11.555956\nLi Mn P O\n4 12 12 44\ndirect\n0.744784 0.885980 0.505209 Li\n0.755216 0.885980 0.005209 Li\n0.244784 0.114020 0.994791 Li\n0.255216 0.114020 0.494791 Li\n0.373443 0.929645 0.759706 Mn\n0.126557 0.929645 0.259706 Mn\n0.350387 0.543228 0.931993 Mn\n0.397419 0.563289 0.647022 Mn\n0.149613 0.543228 0.431993 Mn\n0.897419 0.436711 0.852978 Mn\n0.102581 0.563289 0.147022 Mn\n0.850387 0.456772 0.568007 Mn\n0.602581 0.436711 0.352978 Mn\n0.649613 0.456772 0.068007 Mn\n0.873443 0.070355 0.740294 Mn\n0.626557 0.070355 0.240294 Mn\n0.068480 0.788970 0.895961 P\n0.068965 0.774848 0.645684 P\n0.431520 0.788970 0.395961 P\n0.674199 0.685209 0.786240 P\n0.431035 0.774848 0.145684 P\n0.825801 0.685209 0.286240 P\n0.174199 0.314791 0.713760 P\n0.568965 0.225152 0.854316 P\n0.325801 0.314791 0.213760 P\n0.568480 0.211030 0.604039 P\n0.931035 0.225152 0.354316 P\n0.931520 0.211030 0.104039 P\n0.000006 0.960685 0.883890 O\n0.991621 0.940794 0.620866 O\n0.499994 0.960685 0.383890 O\n0.722702 0.866017 0.770421 O\n0.237690 0.788644 0.896661 O\n0.508379 0.940794 0.120866 O\n0.777298 0.866017 0.270421 O\n0.237344 0.783242 0.647405 O\n0.262310 0.788644 0.396661 O\n0.500180 0.678287 0.783780 O\n0.021553 0.696137 0.779489 O\n0.262656 0.783242 0.147405 O\n0.493650 0.673366 0.496180 O\n0.729947 0.599798 0.906325 O\n0.014760 0.649597 0.564782 O\n0.999820 0.678287 0.283780 O\n0.478447 0.696137 0.279489 O\n0.734632 0.580428 0.692514 O\n0.006350 0.673366 0.996180 O\n0.770053 0.599798 0.406325 O\n0.485240 0.649597 0.064782 O\n0.765368 0.580428 0.192514 O\n0.234632 0.419572 0.807486 O\n0.514760 0.350403 0.935218 O\n0.229947 0.400202 0.593675 O\n0.993650 0.326634 0.003820 O\n0.265368 0.419572 0.307486 O\n0.521553 0.303863 0.720511 O\n0.000180 0.321713 0.716220 O\n0.985240 0.350403 0.435218 O\n0.270053 0.400202 0.093675 O\n0.506350 0.326634 0.503820 O\n0.737344 0.216758 0.852595 O\n0.978447 0.303863 0.220511 O\n0.499820 0.321713 0.216220 O\n0.737690 0.211356 0.603339 O\n0.762656 0.216758 0.352595 O\n0.222702 0.133983 0.729579 O\n0.491621 0.059206 0.879134 O\n0.762310 0.211356 0.103339 O\n0.277298 0.133983 0.229579 O\n0.500006 0.039315 0.616110 O\n0.008379 0.059206 0.379134 O\n0.999994 0.039315 0.116110 O\n",
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"formula_full": "Li4 Mn12 P12 O44",
"formula_reduced": "LiMn3P3O11",
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"energy": -581.3107251800001,
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{
"id": "mp-1220743",
"created_at": "2022-09-04T14:46:05.190223Z",
"structure_string": "Nb1 Ga3 Ni12\n1.0\n3.613079 0.000000 0.000000\n0.000000 3.613079 0.000000\n0.000000 0.000000 14.229788\nNb Ga Ni\n1 3 12\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.254575 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.745425 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.251507 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.748493 Ni\n0.500000 0.000000 0.128115 Ni\n0.500000 0.000000 0.374918 Ni\n0.500000 0.000000 0.625082 Ni\n0.500000 0.000000 0.871885 Ni\n0.000000 0.500000 0.128115 Ni\n0.000000 0.500000 0.374918 Ni\n0.000000 0.500000 0.625082 Ni\n0.000000 0.500000 0.871885 Ni\n",
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],
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"formula_full": "Nb1 Ga3 Ni12",
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{
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"structure_string": "Li1 V6 O7 F5\n1.0\n4.863613 0.000000 0.000000\n0.304369 5.694863 0.000000\n0.326234 0.652719 7.772990\nLi V O F\n1 6 7 5\ndirect\n0.489327 0.255759 0.754262 Li\n0.492925 0.163728 0.331438 V\n0.539579 0.521427 0.025380 V\n0.535276 0.832081 0.655536 V\n0.957254 0.002618 0.997447 V\n0.995369 0.664303 0.322449 V\n0.987835 0.319923 0.663823 V\n0.310211 0.135486 0.570947 O\n0.304659 0.464917 0.237494 O\n0.694961 0.200396 0.105049 O\n0.685375 0.525847 0.769046 O\n0.703295 0.867440 0.425724 O\n0.796158 0.040113 0.763483 O\n0.813404 0.704808 0.100966 O\n0.195182 0.963461 0.223326 F\n0.192037 0.625595 0.568071 F\n0.189226 0.300029 0.897835 F\n0.305584 0.815922 0.899495 F\n0.800742 0.366210 0.432259 F\n",
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{
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"structure_string": "Mg1 Al2 O2 F8\n1.0\n3.669440 3.574350 0.000000\n-3.669440 3.574350 0.000000\n0.000000 -3.574350 6.303246\nMg Al O F\n1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.300135 0.699865 0.000000 O\n0.699865 0.300135 0.000000 O\n0.084096 0.084096 0.779561 F\n0.915904 0.915904 0.220439 F\n0.304535 0.304535 0.220439 F\n0.695465 0.695465 0.779561 F\n0.716318 0.716318 0.432636 F\n0.283682 0.283682 0.567364 F\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
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{
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"structure_string": "Li12 V2 Si4 O16\n1.0\n11.054079 0.000000 0.000000\n0.000000 5.128768 0.000000\n0.000000 4.948821 6.215457\nLi V Si O\n12 2 4 16\ndirect\n0.592853 0.126305 0.018911 Li\n0.813393 0.948894 0.249429 Li\n0.323552 0.107132 0.238844 Li\n0.443827 0.673340 0.303545 Li\n0.096593 0.805177 0.505182 Li\n0.597444 0.689732 0.491064 Li\n0.407147 0.126305 0.518911 Li\n0.676448 0.107132 0.738844 Li\n0.186607 0.948894 0.749429 Li\n0.556173 0.673340 0.803545 Li\n0.903407 0.805177 0.005182 Li\n0.402556 0.689732 0.991064 Li\n0.077406 0.305095 0.996233 V\n0.922594 0.305095 0.496233 V\n0.653250 0.421990 0.248154 Si\n0.173579 0.577267 0.249663 Si\n0.826421 0.577267 0.749663 Si\n0.346750 0.421990 0.748154 Si\n0.581770 0.741561 0.026783 O\n0.093080 0.689999 0.035127 O\n0.314493 0.471300 0.251580 O\n0.657540 0.101676 0.249775 O\n0.791073 0.544233 0.254627 O\n0.174972 0.898221 0.251553 O\n0.575254 0.328328 0.459888 O\n0.103949 0.254696 0.466474 O\n0.906920 0.689999 0.535127 O\n0.418230 0.741561 0.526783 O\n0.825028 0.898221 0.751553 O\n0.342460 0.101676 0.749775 O\n0.685507 0.471300 0.751580 O\n0.208927 0.544233 0.754627 O\n0.896051 0.254696 0.966474 O\n0.424746 0.328328 0.959888 O\n",
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{
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"created_at": "2022-09-04T14:46:05.162645Z",
"structure_string": "La2 Mn1 Pb1 O9\n1.0\n2.646903 -4.584570 0.000000\n2.646903 4.584570 0.000000\n0.000000 0.000000 6.801115\nLa Mn Pb O\n2 1 1 9\ndirect\n0.000000 0.000000 0.501734 La\n0.333333 0.666667 0.163817 La\n0.333333 0.666667 0.670216 Mn\n0.666667 0.333333 0.893661 Pb\n0.015543 0.507771 0.486845 O\n0.329571 0.164785 0.165336 O\n0.663078 0.831539 0.826898 O\n0.835215 0.164785 0.165336 O\n0.168461 0.831539 0.826898 O\n0.492229 0.507771 0.486845 O\n0.835215 0.670429 0.165336 O\n0.168461 0.336922 0.826898 O\n0.492229 0.984457 0.486845 O\n",
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