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{
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"results": [
{
"id": "mp-775776",
"created_at": "2022-09-04T14:44:25.835270Z",
"structure_string": "Li8 V4 F16\n1.0\n6.116492 0.000000 0.000000\n0.000000 6.116492 0.000000\n0.000000 0.000000 8.542421\nLi V F\n8 4 16\ndirect\n0.252785 0.252785 0.375000 Li\n0.252785 0.747215 0.125000 Li\n0.278726 0.500000 0.750000 Li\n0.500000 0.278726 0.000000 Li\n0.500000 0.721274 0.500000 Li\n0.721274 0.500000 0.250000 Li\n0.747215 0.252785 0.625000 Li\n0.747215 0.747215 0.875000 Li\n0.000000 0.264709 0.000000 V\n0.000000 0.735291 0.500000 V\n0.264709 0.000000 0.750000 V\n0.735291 0.000000 0.250000 V\n0.020369 0.251339 0.752024 F\n0.020369 0.748661 0.747976 F\n0.251339 0.020369 0.997976 F\n0.251339 0.979631 0.502024 F\n0.254060 0.492786 0.991807 F\n0.254060 0.507214 0.508193 F\n0.492786 0.254060 0.758193 F\n0.492786 0.745940 0.741807 F\n0.507214 0.254060 0.241807 F\n0.507214 0.745940 0.258193 F\n0.745940 0.507214 0.491807 F\n0.745940 0.492786 0.008193 F\n0.748661 0.979631 0.497976 F\n0.748661 0.020369 0.002024 F\n0.979631 0.251339 0.247976 F\n0.979631 0.748661 0.252024 F\n",
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"volume": 319.5845644364752,
"volume_molar": 6.873511541999084,
"formula_full": "Li8 V4 F16",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:36.628000Z",
"spacegroup": 91
},
{
"id": "mp-1177074",
"created_at": "2022-09-04T14:44:25.948934Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n9.916416 0.000000 0.000000\n-0.116767 9.927490 0.000000\n-0.021053 -2.511876 11.069249\nLi Mn P O\n14 8 16 56\ndirect\n0.289277 0.113946 0.448695 Li\n0.890069 0.087086 0.027908 Li\n0.094884 0.342158 0.958544 Li\n0.392020 0.413883 0.972763 Li\n0.079974 0.327378 0.452086 Li\n0.774964 0.377641 0.551105 Li\n0.221632 0.611891 0.448443 Li\n0.920428 0.670560 0.548202 Li\n0.607546 0.585131 0.030462 Li\n0.413015 0.852730 0.956572 Li\n0.907658 0.653346 0.043565 Li\n0.106318 0.914814 0.971688 Li\n0.428547 0.837878 0.462709 Li\n0.719847 0.896204 0.552378 Li\n0.080372 0.201748 0.672962 Mn\n0.783701 0.255520 0.824091 Mn\n0.288105 0.241474 0.174816 Mn\n0.575829 0.293004 0.327257 Mn\n0.422348 0.703674 0.677454 Mn\n0.714611 0.759500 0.826811 Mn\n0.216428 0.746691 0.177812 Mn\n0.919625 0.797729 0.324336 Mn\n0.545882 0.025194 0.755389 P\n0.294321 0.119742 0.890941 P\n0.069187 0.059376 0.243643 P\n0.848213 0.124663 0.424394 P\n0.352718 0.377693 0.569942 P\n0.569127 0.442188 0.757938 P\n0.950100 0.524717 0.761628 P\n0.791496 0.379710 0.111426 P\n0.203558 0.618314 0.891631 P\n0.049034 0.473465 0.238682 P\n0.432005 0.558822 0.244016 P\n0.648091 0.619624 0.424441 P\n0.150745 0.876973 0.573051 P\n0.932406 0.941193 0.755171 P\n0.705428 0.881674 0.109254 P\n0.455387 0.975585 0.241581 P\n0.575636 0.012185 0.624069 O\n0.162579 0.023048 0.551900 O\n0.913087 0.087321 0.731558 O\n0.649003 0.112237 0.844463 O\n0.402055 0.100310 0.780361 O\n0.169515 0.178988 0.841247 O\n0.353535 0.228561 0.998089 O\n0.731109 0.017082 0.076564 O\n0.923254 0.112555 0.295019 O\n0.066021 0.064129 0.110968 O\n0.466321 0.130104 0.226502 O\n0.714654 0.194610 0.411365 O\n0.174762 0.164550 0.312819 O\n0.936161 0.224109 0.518232 O\n0.429856 0.281566 0.470270 O\n0.683519 0.344228 0.700046 O\n0.212325 0.313804 0.581703 O\n0.958911 0.375554 0.788637 O\n0.427102 0.381470 0.698072 O\n0.557984 0.441212 0.890343 O\n0.223137 0.480214 0.923932 O\n0.858726 0.275923 0.002080 O\n0.670211 0.322825 0.165511 O\n0.902018 0.402051 0.221495 O\n0.415030 0.413493 0.270610 O\n0.140707 0.384206 0.143854 O\n0.912157 0.521359 0.631399 O\n0.653753 0.468454 0.439028 O\n0.340681 0.528191 0.558089 O\n0.086626 0.475993 0.369151 O\n0.862838 0.615861 0.858156 O\n0.587867 0.586854 0.729517 O\n0.100425 0.591102 0.775887 O\n0.328309 0.683461 0.846576 O\n0.133742 0.722399 0.996430 O\n0.775572 0.517333 0.076166 O\n0.433835 0.563937 0.111864 O\n0.580353 0.615435 0.294428 O\n0.037129 0.620919 0.212705 O\n0.789741 0.681202 0.419559 O\n0.328043 0.661809 0.313345 O\n0.563359 0.717906 0.518144 O\n0.063518 0.774528 0.482006 O\n0.827854 0.836028 0.684793 O\n0.289548 0.812309 0.582921 O\n0.531171 0.880486 0.790946 O\n0.935044 0.935357 0.887418 O\n0.079937 0.888297 0.704011 O\n0.274695 0.980554 0.922186 O\n0.632028 0.776099 0.005022 O\n0.825701 0.811985 0.155976 O\n0.601925 0.908202 0.225389 O\n0.364451 0.893531 0.140048 O\n0.088584 0.913938 0.268148 O\n0.835824 0.977852 0.444316 O\n0.409706 0.968791 0.366960 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9382885542930577,
"density_atomic": 0.08626120111088967,
"volume": 1089.7135535959212,
"volume_molar": 6.981285540249406,
"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -711.83463923,
"energy_per_atom": -7.572708927978724,
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"energy_uncorrected": -660.01863923,
"band_gap": 0.2355,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.622000Z",
"spacegroup": 1
},
{
"id": "mp-1174628",
"created_at": "2022-09-04T14:44:25.973750Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.076869 0.000000 0.000000\n-1.651481 5.681989 0.000000\n-0.766581 -0.355985 8.718168\nLi Mn Co O\n8 2 4 14\ndirect\n0.578167 0.648248 0.146313 Li\n0.148926 0.787965 0.280824 Li\n0.993500 0.492220 0.004417 Li\n0.430752 0.352515 0.863447 Li\n0.703436 0.930241 0.417431 Li\n0.284171 0.073975 0.570718 Li\n0.863859 0.219012 0.716434 Li\n0.572182 0.143916 0.141933 Li\n0.000028 0.005805 0.002105 Mn\n0.284717 0.570965 0.572085 Mn\n0.147780 0.273403 0.283112 Co\n0.715538 0.422912 0.416910 Co\n0.856891 0.715451 0.713668 Co\n0.429226 0.862545 0.866987 Co\n0.873848 0.970782 0.202307 O\n0.420188 0.124764 0.358047 O\n0.273225 0.828781 0.054588 O\n0.733649 0.699304 0.924107 O\n0.011305 0.273017 0.503825 O\n0.563493 0.414597 0.634488 O\n0.152418 0.549921 0.771694 O\n0.258172 0.299847 0.069096 O\n0.862284 0.457181 0.230633 O\n0.726879 0.157407 0.926823 O\n0.133793 0.024246 0.796427 O\n0.420297 0.598901 0.369212 O\n0.008575 0.734430 0.514614 O\n0.552700 0.867649 0.647753 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.127592324039096,
"density_atomic": 0.11133621470603826,
"volume": 251.49049726478114,
"volume_molar": 5.40896847975324,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.05626435,
"energy_per_atom": -6.537723726785714,
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"updated_at": "2021-11-28T01:36:38.979000Z",
"spacegroup": 1
},
{
"id": "mp-1207791",
"created_at": "2022-09-04T14:44:25.979004Z",
"structure_string": "W2 N4 O2 F10\n1.0\n6.292171 0.000000 0.000000\n0.000000 0.000000 7.646266\n-3.146086 -7.696279 0.000000\nW N O F\n2 4 2 10\ndirect\n0.619534 0.250000 0.239068 W\n0.380466 0.750000 0.760932 W\n0.949533 0.250000 0.899066 N\n0.050467 0.750000 0.100934 N\n0.278771 0.250000 0.557542 N\n0.721229 0.750000 0.442458 N\n0.497958 0.250000 0.995915 O\n0.502042 0.750000 0.004085 O\n0.744261 0.250000 0.488521 F\n0.255739 0.750000 0.511479 F\n0.835840 0.075783 0.244960 F\n0.164160 0.924217 0.755040 F\n0.164160 0.575783 0.755040 F\n0.409120 0.424217 0.244960 F\n0.835840 0.424217 0.244960 F\n0.590880 0.575783 0.755040 F\n0.590880 0.924217 0.755040 F\n0.409120 0.075783 0.244960 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.8956241379402226,
"density_atomic": 0.048611809016875306,
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"formula_full": "W2 N4 O2 F10",
"formula_reduced": "WN2OF5",
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"energy": -100.34624102,
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"updated_at": "2021-11-28T01:36:29.006000Z",
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},
{
"id": "mp-777769",
"created_at": "2022-09-04T14:44:25.992691Z",
"structure_string": "Li16 Mn4 H24 S16 O72\n1.0\n7.540075 0.000000 0.000000\n0.000000 10.293088 0.000000\n0.000000 0.000000 19.588564\nLi Mn H S O\n16 4 24 16 72\ndirect\n0.034512 0.210482 0.837100 Li\n0.034512 0.710482 0.662900 Li\n0.144734 0.224242 0.021859 Li\n0.144734 0.724242 0.478141 Li\n0.355266 0.724242 0.021859 Li\n0.355266 0.224242 0.478141 Li\n0.465488 0.710482 0.837100 Li\n0.465488 0.210482 0.662900 Li\n0.534512 0.789518 0.337100 Li\n0.534512 0.289518 0.162900 Li\n0.644734 0.275758 0.978141 Li\n0.644734 0.775758 0.521859 Li\n0.855266 0.275758 0.521859 Li\n0.855266 0.775758 0.978141 Li\n0.965488 0.289518 0.337100 Li\n0.965488 0.789518 0.162900 Li\n0.250000 0.153247 0.250000 Mn\n0.250000 0.653247 0.250000 Mn\n0.750000 0.346753 0.750000 Mn\n0.750000 0.846753 0.750000 Mn\n0.063313 0.439014 0.779742 H\n0.063313 0.939014 0.720258 H\n0.097499 0.349008 0.715978 H\n0.097499 0.849008 0.784022 H\n0.092340 0.058691 0.558970 H\n0.092340 0.558691 0.941030 H\n0.407660 0.558691 0.558970 H\n0.407660 0.058691 0.941030 H\n0.402501 0.849008 0.715978 H\n0.402501 0.349008 0.784022 H\n0.436687 0.439014 0.720258 H\n0.436687 0.939014 0.779742 H\n0.563313 0.060986 0.220258 H\n0.563313 0.560986 0.279742 H\n0.597499 0.650992 0.215978 H\n0.597499 0.150992 0.284022 H\n0.592340 0.941309 0.058970 H\n0.592340 0.441309 0.441030 H\n0.907660 0.441309 0.058970 H\n0.907660 0.941309 0.441030 H\n0.902501 0.650992 0.284022 H\n0.902501 0.150992 0.215978 H\n0.936687 0.560986 0.220258 H\n0.936687 0.060986 0.279742 H\n0.142539 0.407814 0.152960 S\n0.142539 0.907814 0.347040 S\n0.220045 0.397146 0.572472 S\n0.220045 0.897146 0.927528 S\n0.279955 0.397146 0.927528 S\n0.279955 0.897146 0.572472 S\n0.357461 0.907814 0.152960 S\n0.357461 0.407814 0.347040 S\n0.642539 0.592186 0.652960 S\n0.642539 0.092186 0.847040 S\n0.720045 0.602854 0.072472 S\n0.720045 0.102854 0.427528 S\n0.779955 0.102854 0.072472 S\n0.779955 0.602854 0.427528 S\n0.857461 0.092186 0.652960 S\n0.857461 0.592186 0.847040 S\n0.013749 0.096521 0.698909 O\n0.013749 0.596521 0.801091 O\n0.047237 0.347858 0.762690 O\n0.047237 0.847858 0.737310 O\n0.122359 0.812643 0.582638 O\n0.122359 0.312643 0.917362 O\n0.086280 0.379347 0.081466 O\n0.086280 0.879347 0.418534 O\n0.104024 0.340708 0.520206 O\n0.104024 0.840708 0.979794 O\n0.130772 0.431096 0.636396 O\n0.130772 0.931096 0.863604 O\n0.212762 0.028308 0.539296 O\n0.212762 0.528308 0.960704 O\n0.276104 0.805845 0.327276 O\n0.276104 0.305845 0.172724 O\n0.230646 0.036818 0.343169 O\n0.230646 0.536818 0.156831 O\n0.269354 0.036818 0.156831 O\n0.269354 0.536818 0.343169 O\n0.223896 0.805845 0.172724 O\n0.223896 0.305845 0.327276 O\n0.287238 0.528308 0.539296 O\n0.287238 0.028308 0.960704 O\n0.369228 0.431096 0.863604 O\n0.369228 0.931096 0.636396 O\n0.395976 0.840708 0.520206 O\n0.395976 0.340708 0.979794 O\n0.413720 0.879347 0.081466 O\n0.413720 0.379347 0.418534 O\n0.377641 0.312643 0.582638 O\n0.377641 0.812643 0.917362 O\n0.452763 0.347858 0.737310 O\n0.452763 0.847858 0.762690 O\n0.486251 0.096521 0.801091 O\n0.486251 0.596521 0.698909 O\n0.513749 0.903479 0.198909 O\n0.513749 0.403479 0.301091 O\n0.547237 0.652142 0.262690 O\n0.547237 0.152142 0.237310 O\n0.622359 0.187357 0.082638 O\n0.622359 0.687357 0.417362 O\n0.586280 0.620653 0.581466 O\n0.586280 0.120653 0.918534 O\n0.604024 0.659292 0.020206 O\n0.604024 0.159292 0.479794 O\n0.630772 0.568904 0.136396 O\n0.630772 0.068904 0.363604 O\n0.712762 0.971692 0.039296 O\n0.712762 0.471692 0.460704 O\n0.776104 0.194155 0.827276 O\n0.776104 0.694155 0.672724 O\n0.730646 0.463182 0.656831 O\n0.730646 0.963182 0.843169 O\n0.769354 0.463182 0.843169 O\n0.769354 0.963182 0.656831 O\n0.723896 0.194155 0.672724 O\n0.723896 0.694155 0.827276 O\n0.787238 0.471692 0.039296 O\n0.787238 0.971692 0.460704 O\n0.869228 0.068904 0.136396 O\n0.869228 0.568904 0.363604 O\n0.895976 0.659292 0.479794 O\n0.895976 0.159292 0.020206 O\n0.913720 0.120653 0.581466 O\n0.913720 0.620653 0.918534 O\n0.877641 0.687357 0.082638 O\n0.877641 0.187357 0.417362 O\n0.952763 0.652142 0.237310 O\n0.952763 0.152142 0.262690 O\n0.986251 0.403479 0.198909 O\n0.986251 0.903479 0.301091 O\n",
"nsites": 132,
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"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.206355840429748,
"density_atomic": 0.08682603716959798,
"volume": 1520.2812923750437,
"volume_molar": 6.935869649603961,
"formula_full": "Li16 Mn4 H24 S16 O72",
"formula_reduced": "Li4MnH6(S2O9)2",
"formula_anonymous": "AB4C4D6E18",
"energy": -817.41698258,
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"updated_at": "2021-11-28T01:36:33.671000Z",
"spacegroup": 56
},
{
"id": "mp-1317675",
"created_at": "2022-09-04T14:44:25.849194Z",
"structure_string": "Ti2 V6 O16\n1.0\n-1.162387 -3.590455 0.001708\n3.416502 -3.110073 6.279198\n-7.144539 4.327181 6.191708\nTi V O\n2 6 16\ndirect\n0.310654 0.333888 0.949178 Ti\n0.314938 0.826277 0.448472 Ti\n0.564880 0.052404 0.258775 V\n0.563025 0.553409 0.755113 V\n0.698882 0.666850 0.058949 V\n0.378090 0.446443 0.245625 V\n0.407455 0.953148 0.749583 V\n0.706205 0.165758 0.562470 V\n0.865153 0.996412 0.713426 O\n0.867321 0.485563 0.212447 O\n0.768141 0.906254 0.433813 O\n0.763898 0.412303 0.935185 O\n0.637609 0.366357 0.629965 O\n0.641356 0.861175 0.133250 O\n0.562274 0.254435 0.371740 O\n0.554879 0.759978 0.868228 O\n0.447442 0.241102 0.125485 O\n0.450973 0.741010 0.625679 O\n0.368311 0.138941 0.865243 O\n0.374236 0.631659 0.366088 O\n0.239137 0.589513 0.062886 O\n0.248168 0.084846 0.567503 O\n0.133038 0.516679 0.780773 O\n0.133937 0.015594 0.280119 O\n",
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"elements": [
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"V",
"O"
],
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