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{
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{
"id": "mp-760066",
"created_at": "2022-09-04T14:46:24.906123Z",
"structure_string": "Li16 Ni2 O10 F2\n1.0\n2.415489 -4.751882 0.126240\n7.917536 1.828100 4.795514\n-2.717717 1.271865 5.094956\nLi Ni O F\n16 2 10 2\ndirect\n0.468988 0.057691 0.301084 Li\n0.468992 0.557764 0.800965 Li\n0.231090 0.265947 0.395825 Li\n0.231130 0.765897 0.895934 Li\n0.892793 0.119106 0.531528 Li\n0.892757 0.619131 0.031530 Li\n0.367784 0.146148 0.867818 Li\n0.367752 0.646213 0.367810 Li\n0.675142 0.329336 0.646384 Li\n0.674978 0.829345 0.146340 Li\n0.092750 0.384759 0.958559 Li\n0.092812 0.884650 0.458698 Li\n0.794024 0.233639 0.130322 Li\n0.794189 0.733496 0.630371 Li\n0.522996 0.447983 0.208557 Li\n0.523028 0.947904 0.708486 Li\n0.961740 0.512111 0.461826 Ni\n0.961368 0.012390 0.961943 Ni\n0.584593 0.131855 0.630010 O\n0.584537 0.631949 0.129801 O\n0.106487 0.181832 0.049828 O\n0.106465 0.681845 0.549866 O\n0.773763 0.033588 0.194569 O\n0.773687 0.533525 0.694434 O\n0.204760 0.468232 0.285142 O\n0.204676 0.968216 0.785380 O\n0.885632 0.321437 0.433148 O\n0.885599 0.821548 0.933221 O\n0.437659 0.366433 0.905374 F\n0.437838 0.866026 0.405249 F\n",
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"formula_full": "Li16 Ni2 O10 F2",
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"updated_at": "2021-11-28T01:37:37.951000Z",
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},
{
"id": "mp-733866",
"created_at": "2022-09-04T14:39:16.689951Z",
"structure_string": "Cu4 P4 H24 N4 O20\n1.0\n7.618706 0.000000 0.000000\n0.000000 7.444924 0.000000\n0.000000 0.728391 8.664617\nCu P H N O\n4 4 24 4 20\ndirect\n0.303730 0.429901 0.036677 Cu\n0.803730 0.070099 0.963323 Cu\n0.696270 0.570099 0.963323 Cu\n0.196270 0.929901 0.036677 Cu\n0.950332 0.326114 0.190131 P\n0.450332 0.173886 0.809869 P\n0.049668 0.673886 0.809869 P\n0.549668 0.826114 0.190131 P\n0.553660 0.353275 0.205231 H\n0.053660 0.146725 0.794769 H\n0.446340 0.646725 0.794769 H\n0.946340 0.853275 0.205231 H\n0.432740 0.178953 0.205838 H\n0.932740 0.321047 0.794162 H\n0.567260 0.821047 0.794162 H\n0.067260 0.678953 0.205838 H\n0.815877 0.394388 0.464520 H\n0.315877 0.105612 0.535480 H\n0.184123 0.605612 0.535480 H\n0.684123 0.894388 0.464520 H\n0.675134 0.575663 0.449786 H\n0.175134 0.924337 0.550214 H\n0.324866 0.424337 0.550214 H\n0.824866 0.075663 0.449786 H\n0.787227 0.523367 0.617613 H\n0.287227 0.976633 0.382387 H\n0.212773 0.476633 0.382387 H\n0.712773 0.023367 0.617613 H\n0.624364 0.387743 0.567862 H\n0.124364 0.112257 0.432138 H\n0.375636 0.612257 0.432138 H\n0.875636 0.887743 0.567862 H\n0.726836 0.470878 0.524667 N\n0.226836 0.029122 0.475333 N\n0.273164 0.529122 0.475333 N\n0.773164 0.970878 0.524667 N\n0.430986 0.310877 0.225198 O\n0.930986 0.189123 0.774802 O\n0.569014 0.689123 0.774802 O\n0.069014 0.810877 0.225198 O\n0.101406 0.470283 0.168422 O\n0.601406 0.029717 0.831578 O\n0.898594 0.529717 0.831578 O\n0.398594 0.970283 0.168422 O\n0.946056 0.255741 0.362899 O\n0.446056 0.244259 0.637101 O\n0.053944 0.744259 0.637101 O\n0.553944 0.755741 0.362899 O\n0.490646 0.328084 0.913993 O\n0.990646 0.171916 0.086007 O\n0.509354 0.671916 0.086007 O\n0.009354 0.828084 0.913993 O\n0.228744 0.581226 0.851263 O\n0.728744 0.918774 0.148737 O\n0.771256 0.418774 0.148737 O\n0.271256 0.081226 0.851263 O\n",
"nsites": 56,
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"elements": [
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"P",
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"N",
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],
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"density_atomic": 0.11394549857929898,
"volume": 491.46303011722296,
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"formula_full": "Cu4 P4 H24 N4 O20",
"formula_reduced": "CuPH6NO5",
"formula_anonymous": "ABCD5E6",
"energy": -329.50382442,
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"spacegroup": 14
},
{
"id": "mp-1174179",
"created_at": "2022-09-04T14:44:06.338865Z",
"structure_string": "Li8 Co6 O14\n1.0\n5.071917 0.000000 0.000000\n-1.678151 5.622230 0.000000\n-0.784408 -0.443700 8.617497\nLi Co O\n8 6 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.078231 0.645173 0.140330 Li\n0.921769 0.354827 0.859670 Li\n0.356517 0.211758 0.716525 Li\n0.643483 0.788242 0.283475 Li\n0.213939 0.928166 0.426377 Li\n0.786061 0.071834 0.573623 Li\n0.500000 0.000000 0.000000 Li\n0.923320 0.859883 0.860564 Co\n0.076680 0.140117 0.139436 Co\n0.641323 0.282723 0.278157 Co\n0.213641 0.431489 0.429802 Co\n0.786359 0.568511 0.570198 Co\n0.358677 0.717277 0.721843 Co\n0.817971 0.842618 0.059603 O\n0.338716 0.988059 0.212352 O\n0.196388 0.692819 0.912595 O\n0.652251 0.556422 0.789754 O\n0.943491 0.119654 0.343231 O\n0.511836 0.263640 0.498138 O\n0.073677 0.398059 0.635976 O\n0.182029 0.157382 0.940397 O\n0.803612 0.307181 0.087405 O\n0.661284 0.011941 0.787648 O\n0.056509 0.880346 0.656769 O\n0.347749 0.443578 0.210246 O\n0.926323 0.601941 0.364024 O\n0.488164 0.736360 0.501862 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.278311477545694,
"density_atomic": 0.11394522869233657,
"volume": 245.73209709028518,
"volume_molar": 5.285118849741728,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -175.09749389,
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"updated_at": "2021-11-28T01:36:27.159000Z",
"spacegroup": 2
},
{
"id": "mp-31096",
"created_at": "2022-09-04T14:47:17.911523Z",
"structure_string": "Li6 Al2 H12\n1.0\n3.911904 -4.008153 0.000000\n3.911904 4.008153 0.000000\n-0.194867 0.000000 5.597349\nLi Al H\n6 2 12\ndirect\n0.566968 0.748774 0.061007 Li\n0.748774 0.061007 0.566968 Li\n0.433032 0.251226 0.938993 Li\n0.251226 0.938993 0.433032 Li\n0.061007 0.566968 0.748774 Li\n0.938993 0.433032 0.251226 Li\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.951734 0.089060 0.295345 H\n0.048266 0.910940 0.704655 H\n0.426469 0.205037 0.569523 H\n0.205037 0.569523 0.426469 H\n0.569523 0.426469 0.205037 H\n0.573531 0.794963 0.430477 H\n0.794963 0.430477 0.573531 H\n0.430477 0.573531 0.794963 H\n0.910940 0.704655 0.048266 H\n0.295345 0.951734 0.089060 H\n0.089060 0.295345 0.951734 H\n0.704655 0.048266 0.910940 H\n",
"nsites": 20,
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"elements": [
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"Al",
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],
"chemical_system": "Al-H-Li",
"density": 1.0189139515664403,
"density_atomic": 0.11394233994428243,
"volume": 175.52737647638233,
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"formula_full": "Li6 Al2 H12",
"formula_reduced": "Li3AlH6",
"formula_anonymous": "AB3C6",
"energy": -67.18212724,
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"updated_at": "2021-11-28T01:38:05.975000Z",
"spacegroup": 148
},
{
"id": "mp-1175388",
"created_at": "2022-09-04T14:40:11.262601Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.969912 0.000000 0.000000\n-0.008427 5.878742 0.000000\n-0.610175 -1.454543 9.612449\nLi Mn Co O\n9 2 5 16\ndirect\n0.385227 0.808977 0.247267 Li\n0.614773 0.191023 0.752733 Li\n0.862228 0.560518 0.246224 Li\n0.864816 0.060010 0.247347 Li\n0.137772 0.439482 0.753776 Li\n0.384538 0.313365 0.246274 Li\n0.615462 0.686635 0.753726 Li\n0.135184 0.939990 0.752653 Li\n0.500000 0.500000 0.000000 Li\n0.000216 0.746913 0.000063 Mn\n0.999784 0.253087 0.999937 Mn\n0.249216 0.124872 0.499561 Co\n0.750784 0.875128 0.500439 Co\n0.249017 0.625054 0.499489 Co\n0.500000 0.000000 0.000000 Co\n0.750983 0.374946 0.500511 Co\n0.156083 0.527203 0.110982 O\n0.446586 0.904873 0.617116 O\n0.693058 0.261243 0.110062 O\n0.692960 0.792593 0.110158 O\n0.945192 0.154994 0.617028 O\n0.182966 0.026301 0.107134 O\n0.446329 0.405894 0.618493 O\n0.945370 0.655339 0.616842 O\n0.553414 0.095127 0.382884 O\n0.843917 0.472797 0.889018 O\n0.054808 0.845006 0.382972 O\n0.054630 0.344661 0.383158 O\n0.306942 0.738757 0.889938 O\n0.553671 0.594106 0.381507 O\n0.817034 0.973699 0.892866 O\n0.307040 0.207407 0.889842 O\n",
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"elements": [
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],
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"density": 4.274852421989889,
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"volume": 280.84529226454123,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.48195589,
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{
"id": "mp-1016928",
"created_at": "2022-09-04T14:40:19.987191Z",
"structure_string": "Mg1 Si1 O3\n1.0\n3.527218 0.000000 0.000000\n0.000000 3.527218 0.000000\n0.000000 0.000000 3.527218\nMg Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Mg1 Si1 O3",
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{
"id": "mp-12648",
"created_at": "2022-09-04T14:48:25.517940Z",
"structure_string": "Ti2 Be17\n1.0\n4.157512 -3.668186 0.000000\n4.157512 3.668186 0.000000\n0.921060 0.000000 5.467371\nTi Be\n2 17\ndirect\n0.163839 0.163839 0.163839 Ti\n0.836161 0.836161 0.836161 Ti\n0.401013 0.401013 0.401013 Be\n0.598987 0.598987 0.598987 Be\n0.500000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.500000 0.500000 Be\n0.500000 0.795194 0.204806 Be\n0.795194 0.204806 0.500000 Be\n0.204806 0.500000 0.795194 Be\n0.500000 0.204806 0.795194 Be\n0.204806 0.795194 0.500000 Be\n0.795194 0.500000 0.204806 Be\n0.660181 0.153591 0.153591 Be\n0.153591 0.153591 0.660181 Be\n0.153591 0.660181 0.153591 Be\n0.846409 0.339819 0.846409 Be\n0.339819 0.846409 0.846409 Be\n0.846409 0.846409 0.339819 Be\n",
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],
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"formula_full": "Ti2 Be17",
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{
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{
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{
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