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{
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"results": [
{
"id": "mp-777855",
"created_at": "2022-09-04T14:43:01.267021Z",
"structure_string": "Li4 Nb1 Fe3 Cu2 P6 O24\n1.0\n8.736918 0.000000 0.000000\n4.183088 7.709044 0.000000\n4.268073 2.485818 7.255041\nLi Nb Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.734160 0.159470 0.356451 Li\n0.311797 0.829346 0.645061 Li\n0.643062 0.309146 0.834882 Li\n0.829002 0.641523 0.313668 Li\n0.854177 0.848599 0.854292 Nb\n0.145939 0.148068 0.143486 Fe\n0.354236 0.358314 0.354230 Fe\n0.651692 0.649657 0.658229 Fe\n0.035742 0.997489 0.989869 Cu\n0.464783 0.519110 0.502256 Cu\n0.051340 0.749493 0.439666 P\n0.445976 0.044843 0.749737 P\n0.751938 0.438742 0.048589 P\n0.248963 0.540466 0.961166 P\n0.545357 0.961162 0.253312 P\n0.951837 0.248787 0.536756 P\n0.126229 0.267967 0.510007 O\n0.286206 0.530243 0.116301 O\n0.066562 0.918035 0.262489 O\n0.556614 0.111482 0.285012 O\n0.985542 0.812916 0.611617 O\n0.233559 0.593932 0.443540 O\n0.260962 0.082368 0.906487 O\n0.475148 0.214313 0.580756 O\n0.168877 0.395027 0.010182 O\n0.600461 0.436974 0.236754 O\n0.101592 0.743460 0.902875 O\n0.383960 0.025629 0.188853 O\n0.611743 0.973915 0.822583 O\n0.909348 0.252878 0.076080 O\n0.416855 0.541135 0.776756 O\n0.820238 0.606406 0.981959 O\n0.542472 0.779763 0.420299 O\n0.739688 0.896870 0.100675 O\n0.774675 0.419990 0.551323 O\n0.967384 0.187343 0.390564 O\n0.462258 0.887909 0.704491 O\n0.899632 0.098006 0.738506 O\n0.692455 0.462528 0.899589 O\n0.897538 0.693698 0.463654 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Nb",
"Fe",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Fe-Li-Nb-O-P",
"density": 3.3476652648769125,
"density_atomic": 0.08185803894128757,
"volume": 488.65084623747066,
"volume_molar": 7.356810446337911,
"formula_full": "Li4 Nb1 Fe3 Cu2 P6 O24",
"formula_reduced": "Li4NbFe3Cu2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -297.34626975000003,
"energy_per_atom": -7.433656743750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -274.09026975,
"band_gap": 0.1427,
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"is_magnetic": true,
"total_magnetization": 13.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.274000Z",
"spacegroup": 1
},
{
"id": "mp-1198497",
"created_at": "2022-09-04T14:43:03.371184Z",
"structure_string": "Na8 H64 C16 S16 N8 O40\n1.0\n4.745990 12.324571 0.000000\n-4.745990 12.324571 0.000000\n0.000000 4.993443 14.807781\nNa H C S N O\n8 64 16 16 8 40\ndirect\n0.656261 0.638800 0.619505 Na\n0.361200 0.343739 0.880495 Na\n0.343739 0.361200 0.380495 Na\n0.638800 0.656261 0.119505 Na\n0.638762 0.361238 0.750000 Na\n0.361238 0.638762 0.250000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.573643 0.548711 0.540203 H\n0.451289 0.426357 0.959797 H\n0.426357 0.451289 0.459797 H\n0.548711 0.573643 0.040203 H\n0.431059 0.647138 0.608482 H\n0.352862 0.568941 0.891518 H\n0.568941 0.352862 0.391518 H\n0.647138 0.431059 0.108482 H\n0.792926 0.778925 0.512611 H\n0.221075 0.207074 0.987389 H\n0.207074 0.221075 0.487389 H\n0.778925 0.792926 0.012611 H\n0.752323 0.773133 0.617509 H\n0.226867 0.247677 0.882491 H\n0.247677 0.226867 0.382491 H\n0.773133 0.752323 0.117509 H\n0.106322 0.000799 0.760675 H\n0.999201 0.893678 0.739325 H\n0.893678 0.999201 0.239325 H\n0.000799 0.106322 0.260675 H\n0.238809 0.009934 0.753631 H\n0.990066 0.761191 0.746369 H\n0.761191 0.990066 0.246369 H\n0.009934 0.238809 0.253631 H\n0.306552 0.827782 0.763241 H\n0.172218 0.693448 0.736759 H\n0.693448 0.172218 0.236759 H\n0.827782 0.306552 0.263241 H\n0.007004 0.089826 0.491786 H\n0.910174 0.992996 0.008214 H\n0.992996 0.910174 0.508214 H\n0.089826 0.007004 0.991786 H\n0.996890 0.233511 0.424525 H\n0.766489 0.003110 0.075475 H\n0.003110 0.766489 0.575475 H\n0.233511 0.996890 0.924525 H\n0.824196 0.285353 0.476633 H\n0.714647 0.175804 0.023367 H\n0.175804 0.714647 0.523367 H\n0.285353 0.824196 0.976633 H\n0.543655 0.848922 0.916409 H\n0.151078 0.456345 0.583591 H\n0.456345 0.151078 0.083591 H\n0.848922 0.543655 0.416409 H\n0.506068 0.960305 0.807384 H\n0.039695 0.493932 0.692616 H\n0.493932 0.039695 0.192616 H\n0.960305 0.506068 0.307384 H\n0.618759 0.928002 0.875825 H\n0.071998 0.381241 0.624175 H\n0.381241 0.071998 0.124175 H\n0.928002 0.618759 0.375825 H\n0.901519 0.385579 0.901796 H\n0.614421 0.098482 0.598204 H\n0.098481 0.614421 0.098204 H\n0.385579 0.901519 0.401796 H\n0.929852 0.326438 0.799794 H\n0.673562 0.070148 0.700206 H\n0.070148 0.673562 0.200206 H\n0.326438 0.929852 0.299794 H\n0.830294 0.310351 0.902128 H\n0.689649 0.169706 0.597872 H\n0.169706 0.689649 0.097872 H\n0.310351 0.830294 0.402128 H\n0.222135 0.948507 0.736741 C\n0.051493 0.777865 0.763259 C\n0.777865 0.051493 0.263259 C\n0.948507 0.222135 0.236741 C\n0.943840 0.209653 0.483131 C\n0.790347 0.056160 0.016869 C\n0.056160 0.790347 0.516869 C\n0.209653 0.943840 0.983131 C\n0.588296 0.880590 0.856564 C\n0.119410 0.411704 0.643436 C\n0.411704 0.119410 0.143436 C\n0.880590 0.588296 0.356564 C\n0.854155 0.375654 0.861995 C\n0.624346 0.145845 0.638005 C\n0.145845 0.624346 0.138005 C\n0.375654 0.854155 0.361995 C\n0.249214 0.959056 0.617400 S\n0.040944 0.750786 0.882600 S\n0.750786 0.040944 0.382600 S\n0.959056 0.249214 0.117400 S\n0.953869 0.243305 0.580915 S\n0.756695 0.046131 0.919085 S\n0.046131 0.756695 0.419085 S\n0.243305 0.953869 0.080915 S\n0.757112 0.715315 0.805461 S\n0.284685 0.242888 0.694539 S\n0.242888 0.284685 0.194539 S\n0.715315 0.757112 0.305461 S\n0.677326 0.560627 0.831869 S\n0.439373 0.322674 0.668131 S\n0.322674 0.439373 0.168131 S\n0.560627 0.677326 0.331869 S\n0.131728 0.137012 0.580192 N\n0.862988 0.868272 0.919808 N\n0.868272 0.862988 0.419808 N\n0.137012 0.131728 0.080192 N\n0.710733 0.654601 0.767465 N\n0.345399 0.289267 0.732535 N\n0.289267 0.345399 0.232535 N\n0.654601 0.710733 0.267465 N\n0.541470 0.557649 0.605295 O\n0.442351 0.458530 0.894705 O\n0.458530 0.442351 0.394705 O\n0.557649 0.541470 0.105295 O\n0.729449 0.774289 0.562557 O\n0.225711 0.270551 0.937443 O\n0.270551 0.225711 0.437443 O\n0.774289 0.729449 0.062557 O\n0.401489 0.896529 0.586241 O\n0.103471 0.598511 0.913759 O\n0.598511 0.103471 0.413759 O\n0.896529 0.401489 0.086241 O\n0.225864 0.877811 0.594875 O\n0.122189 0.774136 0.905125 O\n0.774136 0.122189 0.405125 O\n0.877811 0.225864 0.094875 O\n0.880458 0.399349 0.566829 O\n0.600651 0.119542 0.933171 O\n0.119542 0.600651 0.433171 O\n0.399349 0.880458 0.066829 O\n0.888028 0.205878 0.659520 O\n0.794122 0.111972 0.840480 O\n0.111972 0.794122 0.340480 O\n0.205878 0.888028 0.159520 O\n0.811705 0.762018 0.724475 O\n0.237982 0.188295 0.775525 O\n0.188295 0.237982 0.275525 O\n0.762018 0.811705 0.224475 O\n0.861152 0.606660 0.874228 O\n0.393340 0.138848 0.625772 O\n0.138848 0.393340 0.125772 O\n0.606660 0.861152 0.374228 O\n0.623674 0.543256 0.772959 O\n0.456744 0.376326 0.727041 O\n0.376326 0.456744 0.227041 O\n0.543256 0.623674 0.272959 O\n0.577017 0.626245 0.915093 O\n0.373755 0.422983 0.584907 O\n0.422983 0.373755 0.084907 O\n0.626245 0.577017 0.415093 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.6350263847736775,
"density_atomic": 0.0877455255721494,
"volume": 1732.2820623487733,
"volume_molar": 6.863188431241716,
"formula_full": "Na8 H64 C16 S16 N8 O40",
"formula_reduced": "NaH8C2S2NO5",
"formula_anonymous": "ABC2D2E5F8",
"energy": -842.6450191,
"energy_per_atom": -5.543717230921053,
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"energy_uncorrected": -812.2770191,
"band_gap": 5.4515,
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"total_magnetization": 0.0001813,
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"updated_at": "2021-11-28T01:35:56.283000Z",
"spacegroup": 15
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
"nsites": 170,
"nelements": 6,
"elements": [
"Zr",
"Si",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Si-Zr",
"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
"volume": 3430.2531264421395,
"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
"formula_anonymous": "A5B6C6D12E20F36",
"energy": -915.36030337,
"energy_per_atom": -5.384472372764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -885.7563033699998,
"band_gap": 2.1937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
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}