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{
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"results": [
{
"id": "mp-1046495",
"created_at": "2022-09-04T14:39:43.342633Z",
"structure_string": "Sr4 Al2 Cu4 Bi2 O14\n1.0\n5.156332 -0.002682 -1.186717\n-0.281559 5.179886 -1.205955\n0.288856 0.306623 13.002564\nSr Al Cu Bi O\n4 2 4 2 14\ndirect\n0.333609 0.367004 0.725026 Sr\n0.613387 0.634466 0.276477 Sr\n0.833737 0.860504 0.724930 Sr\n0.113223 0.143129 0.276426 Sr\n0.986992 0.008080 0.000563 Al\n0.486395 0.498266 0.000751 Al\n0.924269 0.448812 0.889853 Cu\n0.040423 0.558850 0.110940 Cu\n0.424740 0.945481 0.890110 Cu\n0.540720 0.055862 0.110978 Cu\n0.244624 0.744598 0.500790 Bi\n0.744094 0.259398 0.500931 Bi\n0.159625 0.338735 0.501087 O\n0.660129 0.665328 0.500905 O\n0.251520 0.273328 0.901762 O\n0.359273 0.728444 0.100492 O\n0.751833 0.131522 0.900900 O\n0.858640 0.875358 0.099540 O\n0.603128 0.625740 0.897736 O\n0.713559 0.376144 0.103167 O\n0.103790 0.776037 0.898062 O\n0.213836 0.231275 0.103823 O\n0.320163 0.842946 0.685062 O\n0.639297 0.161182 0.316778 O\n0.820369 0.346565 0.685220 O\n0.138076 0.658423 0.316669 O\n",
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"formula_full": "Sr4 Al2 Cu4 Bi2 O14",
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"spacegroup": 9
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{
"id": "mp-760254",
"created_at": "2022-09-04T14:39:46.405892Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.249216 0.000000 0.000000\n0.052189 9.121334 0.000000\n0.252134 0.201956 10.113126\nLi Fe B O\n5 8 8 24\ndirect\n0.150637 0.173467 0.656683 Li\n0.329111 0.330754 0.404668 Li\n0.336910 0.320812 0.918300 Li\n0.659948 0.673711 0.659760 Li\n0.834502 0.831573 0.385901 Li\n0.162847 0.832397 0.633250 Fe\n0.166574 0.503849 0.133633 Fe\n0.315387 0.989602 0.883227 Fe\n0.352790 0.661232 0.374555 Fe\n0.663282 0.343660 0.632233 Fe\n0.667463 0.001932 0.123629 Fe\n0.843551 0.160641 0.374027 Fe\n0.823052 0.510181 0.887726 Fe\n0.161265 0.503211 0.624522 B\n0.166021 0.832424 0.134646 B\n0.335585 0.998834 0.384845 B\n0.324780 0.662120 0.869530 B\n0.666640 0.998130 0.625716 B\n0.666692 0.332010 0.129138 B\n0.836573 0.497593 0.378655 B\n0.825985 0.172265 0.878012 B\n0.096757 0.484576 0.337910 O\n0.089244 0.168646 0.859356 O\n0.178019 0.783200 0.826002 O\n0.208133 0.869642 0.428175 O\n0.216740 0.131628 0.390089 O\n0.202596 0.539567 0.928021 O\n0.283052 0.369645 0.613061 O\n0.321038 0.945148 0.086694 O\n0.294827 0.633417 0.592282 O\n0.278474 0.699423 0.170184 O\n0.407080 0.346466 0.119274 O\n0.404315 0.996762 0.660676 O\n0.588166 0.985255 0.338412 O\n0.579650 0.665613 0.849476 O\n0.688986 0.299476 0.844922 O\n0.702821 0.370296 0.412457 O\n0.725497 0.632736 0.387702 O\n0.691841 0.051487 0.927975 O\n0.822522 0.449734 0.094749 O\n0.797612 0.866134 0.615804 O\n0.788697 0.128854 0.597329 O\n0.773789 0.198958 0.167936 O\n0.909811 0.851826 0.150359 O\n0.908395 0.512639 0.664071 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.264523610075064,
"density_atomic": 0.09293392783372971,
"volume": 484.21497992111733,
"volume_molar": 6.480023927078983,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.50750978,
"energy_per_atom": -7.8335002173333335,
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"updated_at": "2021-11-28T01:34:39.231000Z",
"spacegroup": 1
},
{
"id": "mp-1210530",
"created_at": "2022-09-04T14:39:33.791604Z",
"structure_string": "Na6 H14 C4 O12\n1.0\n1.779586 11.054807 0.000000\n-1.779586 11.054807 0.000000\n0.000000 2.416915 9.718961\nNa H C O\n6 14 4 12\ndirect\n0.496744 0.215999 0.922976 Na\n0.503256 0.784001 0.077024 Na\n0.784001 0.503256 0.577024 Na\n0.215999 0.496744 0.422976 Na\n0.240511 0.759489 0.750000 Na\n0.759489 0.240511 0.250000 Na\n0.375174 0.063263 0.668457 H\n0.624826 0.936737 0.331543 H\n0.936737 0.624826 0.831543 H\n0.063263 0.375174 0.168457 H\n0.482150 0.033241 0.613718 H\n0.517850 0.966759 0.386282 H\n0.966759 0.517850 0.886282 H\n0.033241 0.482150 0.113718 H\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.263607 0.095040 0.735029 H\n0.736393 0.904960 0.264971 H\n0.904960 0.736393 0.764971 H\n0.095040 0.263607 0.235029 H\n0.670352 0.153836 0.596363 C\n0.329648 0.846164 0.403637 C\n0.846164 0.329648 0.903637 C\n0.153836 0.670352 0.096363 C\n0.430369 0.668494 0.516407 O\n0.569631 0.331506 0.483593 O\n0.331506 0.569631 0.983593 O\n0.668494 0.430369 0.016407 O\n0.673267 0.182180 0.711476 O\n0.326733 0.817820 0.288524 O\n0.817820 0.326733 0.788524 O\n0.182180 0.673267 0.211476 O\n0.750480 0.969404 0.580303 O\n0.249520 0.030596 0.419697 O\n0.030596 0.249520 0.919697 O\n0.969404 0.750480 0.080303 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.702588756046642,
"density_atomic": 0.09414180488584072,
"volume": 382.401846274933,
"volume_molar": 6.396882625420911,
"formula_full": "Na6 H14 C4 O12",
"formula_reduced": "Na3H7(CO3)2",
"formula_anonymous": "A2B3C6D7",
"energy": -187.48193712,
"energy_per_atom": -5.207831586666667,
"energy_above_hull": null,
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"band_gap": 0.6713,
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"updated_at": "2021-11-28T01:34:42.735000Z",
"spacegroup": 15
},
{
"id": "mp-1100482",
"created_at": "2022-09-04T14:39:48.343459Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.881359 0.000000 0.000000\n0.000000 8.856991 0.000000\n0.000000 0.176691 11.708568\nLi Mn O\n9 7 16\ndirect\n0.500000 0.005872 0.742429 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.994128 0.257571 Li\n0.000000 0.768928 0.622057 Li\n0.000000 0.245923 0.875611 Li\n0.000000 0.754077 0.124389 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.231072 0.377943 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.233138 0.620619 Mn\n0.000000 0.766862 0.379381 Mn\n0.000000 0.749860 0.871083 Mn\n0.000000 0.250140 0.128917 Mn\n0.500000 0.491053 0.746899 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.508947 0.253101 Mn\n0.500000 0.243400 0.734814 O\n0.500000 0.741377 0.985788 O\n0.500000 0.246907 0.244274 O\n0.000000 0.027014 0.624066 O\n0.000000 0.491705 0.860846 O\n0.000000 0.994031 0.113524 O\n0.500000 0.748078 0.490611 O\n0.000000 0.522575 0.367627 O\n0.500000 0.753093 0.755726 O\n0.500000 0.258623 0.014212 O\n0.500000 0.756600 0.265186 O\n0.000000 0.477425 0.632373 O\n0.000000 0.005969 0.886476 O\n0.000000 0.508295 0.139154 O\n0.500000 0.251922 0.509389 O\n0.000000 0.972986 0.375934 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.906905891517107,
"density_atomic": 0.1070933786729895,
"volume": 298.8046543728185,
"volume_molar": 5.6232615261758205,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.61216354,
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"updated_at": "2021-11-28T01:34:26.226000Z",
"spacegroup": 10
},
{
"id": "mp-1175225",
"created_at": "2022-09-04T14:39:33.802825Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.976470 0.000000 0.000000\n-1.212133 4.952425 0.000000\n-0.981282 -1.933461 14.908417\nLi Mn Co O\n7 4 1 12\ndirect\n0.199918 0.426773 0.927187 Li\n0.800082 0.573227 0.072813 Li\n0.513689 0.764417 0.249709 Li\n0.164560 0.909950 0.417570 Li\n0.835440 0.090050 0.582430 Li\n0.486311 0.235583 0.750291 Li\n0.500000 0.000000 0.000000 Li\n0.844278 0.833084 0.839328 Mn\n0.155722 0.166916 0.160672 Mn\n0.824894 0.329948 0.334077 Mn\n0.175106 0.670052 0.665923 Mn\n0.500000 0.500000 0.500000 Co\n0.457660 0.081470 0.869398 O\n0.175092 0.295216 0.052561 O\n0.788114 0.422997 0.209052 O\n0.524419 0.612313 0.379884 O\n0.174247 0.768437 0.542850 O\n0.864645 0.944048 0.712194 O\n0.824908 0.704784 0.947439 O\n0.542340 0.918530 0.130602 O\n0.135355 0.055952 0.287806 O\n0.825753 0.231563 0.457150 O\n0.475581 0.387687 0.620116 O\n0.211886 0.577003 0.790948 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9236236712676353,
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"volume": 219.76116499822436,
"volume_molar": 5.514302788337051,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -160.35829836,
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"spacegroup": 2
},
{
"id": "mp-935737",
"created_at": "2022-09-04T14:39:45.554980Z",
"structure_string": "Li6 Cr4 P10 O36\n1.0\n9.358017 0.000000 0.000000\n-1.099760 10.386005 0.000000\n-0.209624 -0.323524 6.391499\nLi Cr P O\n6 4 10 36\ndirect\n0.866516 0.008452 0.065989 Li\n0.133484 0.991548 0.934011 Li\n0.336169 0.876130 0.790197 Li\n0.402441 0.454667 0.734857 Li\n0.597559 0.545333 0.265143 Li\n0.663831 0.123870 0.209803 Li\n0.951503 0.323945 0.775309 Cr\n0.589940 0.769553 0.647179 Cr\n0.410060 0.230447 0.352821 Cr\n0.048497 0.676055 0.224691 Cr\n0.645528 0.272485 0.589897 P\n0.173657 0.181628 0.586559 P\n0.895749 0.828414 0.724293 P\n0.602283 0.774634 0.982296 P\n0.800377 0.480274 0.044130 P\n0.397717 0.225366 0.017704 P\n0.104251 0.171586 0.275707 P\n0.199623 0.519726 0.955870 P\n0.354472 0.727515 0.410103 P\n0.826343 0.818372 0.413441 P\n0.907519 0.897372 0.565728 O\n0.692416 0.583999 0.944555 O\n0.096694 0.334436 0.916863 O\n0.314099 0.027491 0.983209 O\n0.685901 0.972509 0.016791 O\n0.903306 0.665564 0.083137 O\n0.307584 0.416001 0.055445 O\n0.146613 0.683771 0.056640 O\n0.525597 0.710472 0.101570 O\n0.746561 0.393387 0.173374 O\n0.480621 0.220997 0.170345 O\n0.041925 0.985216 0.181291 O\n0.248274 0.195499 0.258145 O\n0.807083 0.995495 0.314787 O\n0.039689 0.371332 0.235124 O\n0.928670 0.666780 0.363168 O\n0.417036 0.935530 0.360472 O\n0.418339 0.533883 0.346400 O\n0.600400 0.266665 0.424980 O\n0.474403 0.289528 0.898430 O\n0.698813 0.714041 0.454186 O\n0.092481 0.102628 0.434272 O\n0.207998 0.711574 0.364476 O\n0.301187 0.285959 0.545814 O\n0.792002 0.288426 0.635524 O\n0.399600 0.733335 0.575020 O\n0.581661 0.466117 0.653600 O\n0.582964 0.064470 0.639528 O\n0.071330 0.333220 0.636832 O\n0.960311 0.628668 0.764876 O\n0.192917 0.004505 0.685213 O\n0.751726 0.804501 0.741855 O\n0.958075 0.014784 0.818709 O\n0.519379 0.779003 0.829655 O\n0.253439 0.606613 0.826626 O\n0.853387 0.316229 0.943360 O\n",
"nsites": 56,
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"P",
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],
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"density_atomic": 0.09014734584193056,
"volume": 621.20519996444,
"volume_molar": 6.680330633981794,
"formula_full": "Li6 Cr4 P10 O36",
"formula_reduced": "Li3Cr2P5O18",
"formula_anonymous": "A2B3C5D18",
"energy": -249.67594703,
"energy_per_atom": -4.4584990541071425,
"energy_above_hull": null,
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"spacegroup": 2
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{
"id": "mp-1112994",
"created_at": "2022-09-04T14:39:43.359688Z",
"structure_string": "Cs2 Na1 Au1 Cl6\n1.0\n0.000000 5.354741 5.354741\n5.354741 0.000000 5.354741\n5.354741 5.354741 0.000000\nCs Na Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.763442 0.236558 0.236558 Cl\n0.236558 0.236558 0.763442 Cl\n0.236558 0.763442 0.763442 Cl\n0.236558 0.763442 0.236558 Cl\n0.763442 0.236558 0.763442 Cl\n0.763442 0.763442 0.236558 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 307.07566736242774,
"volume_molar": 18.492528928274776,
"formula_full": "Cs2 Na1 Au1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -33.29849403,
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{
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