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{
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"results": [
{
"id": "mp-776558",
"created_at": "2022-09-04T14:40:44.155381Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n6.347475 0.000000 0.000000\n-0.000877 8.341517 0.000000\n-3.150501 -4.149895 7.072850\nLi Mn B O\n5 6 6 18\ndirect\n0.611117 0.011179 0.714822 Li\n0.100297 0.017911 0.714088 Li\n0.907994 0.284054 0.304739 Li\n0.396406 0.286476 0.302578 Li\n0.748040 0.706872 0.981917 Li\n0.316753 0.640814 0.645677 Mn\n0.819651 0.637372 0.637756 Mn\n0.010781 0.394017 0.016270 Mn\n0.502857 0.368878 0.009321 Mn\n0.179778 0.981112 0.346617 Mn\n0.664570 0.975915 0.335042 Mn\n0.996247 0.014653 0.002663 B\n0.504665 0.008572 0.000623 B\n0.069298 0.317953 0.658951 B\n0.589803 0.327273 0.665477 B\n0.413609 0.667455 0.338596 B\n0.924161 0.664038 0.332002 B\n0.945605 0.102449 0.895295 O\n0.437233 0.081697 0.880164 O\n0.532586 0.137142 0.559238 O\n0.016742 0.127743 0.541786 O\n0.160069 0.389738 0.854876 O\n0.698711 0.417357 0.865327 O\n0.101738 0.123365 0.199913 O\n0.598720 0.130726 0.196891 O\n0.041246 0.436750 0.587839 O\n0.541191 0.438707 0.586282 O\n0.940341 0.825152 0.918012 O\n0.483829 0.820877 0.930309 O\n0.880306 0.467623 0.213474 O\n0.340128 0.470939 0.215119 O\n0.513267 0.737000 0.531353 O\n0.009211 0.739312 0.525176 O\n0.381719 0.778340 0.260953 O\n0.879493 0.770485 0.247182 O\n",
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
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"density_atomic": 0.09346038341427074,
"volume": 374.49022485666103,
"volume_molar": 6.443522420945324,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.125000Z",
"spacegroup": 1
},
{
"id": "mp-1234922",
"created_at": "2022-09-04T14:40:52.111484Z",
"structure_string": "Mg1 Mn8 O13 F3\n1.0\n4.521705 0.005693 -4.859184\n0.193322 5.859203 0.173429\n4.814893 0.314182 5.126926\nMg Mn O F\n1 8 13 3\ndirect\n0.116638 0.105068 0.392068 Mg\n0.369981 0.360793 0.109663 Mn\n0.131953 0.656930 0.368078 Mn\n0.846026 0.146881 0.090678 Mn\n0.414777 0.156668 0.672141 Mn\n0.140422 0.839161 0.872738 Mn\n0.616614 0.865276 0.375825 Mn\n0.616403 0.633647 0.868763 Mn\n0.871397 0.378448 0.640238 Mn\n0.143622 0.142734 0.097990 O\n0.175126 0.616141 0.098354 O\n0.578583 0.583577 0.132430 O\n0.072742 0.613437 0.631568 O\n0.338969 0.876330 0.431020 O\n0.112484 0.120998 0.679234 O\n0.572765 0.115658 0.164460 O\n0.422056 0.874763 0.839233 O\n0.676269 0.140421 0.598082 O\n0.893595 0.901619 0.306825 O\n0.416041 0.406059 0.849754 O\n0.664774 0.615793 0.595260 O\n0.826964 0.399787 0.895957 O\n0.330811 0.352877 0.400456 F\n0.929299 0.379067 0.360511 F\n0.841694 0.860724 0.908675 F\n",
"nsites": 25,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 4.443158261004251,
"density_atomic": 0.09178596006489205,
"volume": 272.3728115097905,
"volume_molar": 6.561069640435626,
"formula_full": "Mg1 Mn8 O13 F3",
"formula_reduced": "MgMn8O13F3",
"formula_anonymous": "AB3C8D13",
"energy": -195.65214629,
"energy_per_atom": -7.826085851599999,
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"updated_at": "2021-11-28T01:35:16.620000Z",
"spacegroup": 1
},
{
"id": "mp-771962",
"created_at": "2022-09-04T14:40:43.682914Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.308244 0.000000 0.000000\n0.000000 6.308244 0.000000\n0.000000 0.000000 8.464722\nLi Nb Cr O\n4 4 4 16\ndirect\n0.000000 0.231715 0.000000 Li\n0.000000 0.768285 0.500000 Li\n0.231715 0.000000 0.250000 Li\n0.768285 0.000000 0.750000 Li\n0.249495 0.249495 0.625000 Nb\n0.249495 0.750505 0.875000 Nb\n0.750505 0.249495 0.375000 Nb\n0.750505 0.750505 0.125000 Nb\n0.242395 0.500000 0.250000 Cr\n0.500000 0.242395 0.000000 Cr\n0.500000 0.757605 0.500000 Cr\n0.757605 0.500000 0.750000 Cr\n0.997339 0.251814 0.253463 O\n0.997339 0.748186 0.246537 O\n0.251814 0.997339 0.996537 O\n0.251814 0.002661 0.503463 O\n0.254159 0.503660 0.006902 O\n0.254159 0.496340 0.493098 O\n0.503660 0.254159 0.243098 O\n0.503660 0.745841 0.256902 O\n0.496340 0.254159 0.756902 O\n0.496340 0.745841 0.743098 O\n0.745841 0.496340 0.506902 O\n0.745841 0.503660 0.993098 O\n0.748186 0.997339 0.003463 O\n0.748186 0.002661 0.496537 O\n0.002661 0.251814 0.746537 O\n0.002661 0.748186 0.753463 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O",
"density": 4.256116705721287,
"density_atomic": 0.08312436970380713,
"volume": 336.8446593913552,
"volume_molar": 7.2447355468178465,
"formula_full": "Li4 Nb4 Cr4 O16",
"formula_reduced": "LiNbCrO4",
"formula_anonymous": "ABCD4",
"energy": -238.01488647,
"energy_per_atom": -8.500531659642856,
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"updated_at": "2021-11-28T01:35:12.482000Z",
"spacegroup": 95
},
{
"id": "mp-758864",
"created_at": "2022-09-04T14:40:43.707933Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n4.898540 8.481747 0.000000\n-4.898540 8.481747 0.000000\n0.000000 0.022571 13.967827\nLi V P O\n10 6 16 58\ndirect\n0.321907 0.905384 0.060789 Li\n0.317196 0.769849 0.559465 Li\n0.775875 0.902038 0.557817 Li\n0.902038 0.775875 0.057817 Li\n0.769849 0.317196 0.059465 Li\n0.224969 0.679723 0.939898 Li\n0.905384 0.321907 0.560789 Li\n0.092089 0.230130 0.938959 Li\n0.230130 0.092089 0.438959 Li\n0.679723 0.224969 0.439898 Li\n0.569860 0.001911 0.754510 V\n0.431418 0.567215 0.750984 V\n0.001911 0.569860 0.254510 V\n0.998244 0.433259 0.746412 V\n0.567215 0.431418 0.250984 V\n0.433259 0.998244 0.246412 V\n0.319119 0.913274 0.842078 P\n0.320061 0.768040 0.342410 P\n0.766219 0.912506 0.342143 P\n0.662948 0.671214 0.627696 P\n0.671214 0.662948 0.127696 P\n0.912506 0.766219 0.842143 P\n0.086082 0.682801 0.657936 P\n0.768040 0.320061 0.842410 P\n0.230979 0.679725 0.159146 P\n0.913274 0.319119 0.342078 P\n0.086440 0.234319 0.157500 P\n0.330164 0.332534 0.872743 P\n0.332534 0.330164 0.372743 P\n0.234319 0.086440 0.657500 P\n0.679725 0.230979 0.659146 P\n0.682801 0.086082 0.157936 P\n0.247500 0.995954 0.567677 O\n0.338290 0.917069 0.336731 O\n0.210496 0.789312 0.250538 O\n0.236449 0.761104 0.068911 O\n0.480510 0.901744 0.823742 O\n0.334854 0.748436 0.843348 O\n0.514980 0.810904 0.166096 O\n0.619937 0.898384 0.324583 O\n0.767497 0.992838 0.073329 O\n0.746331 0.915559 0.834611 O\n0.510005 0.677861 0.667579 O\n0.669239 0.818197 0.671586 O\n0.480601 0.617229 0.320937 O\n0.666695 0.675514 0.520992 O\n0.675514 0.666695 0.020992 O\n0.617229 0.480601 0.820937 O\n0.818197 0.669239 0.171586 O\n0.677861 0.510005 0.167579 O\n0.915559 0.746331 0.334611 O\n0.007813 0.785459 0.754194 O\n0.997272 0.760957 0.932522 O\n0.992838 0.767497 0.573329 O\n0.898384 0.619937 0.824583 O\n0.810904 0.514980 0.666096 O\n0.748436 0.334854 0.343348 O\n0.079455 0.665732 0.161143 O\n0.901744 0.480510 0.323742 O\n0.248551 0.759362 0.433748 O\n0.761104 0.236449 0.568911 O\n0.097350 0.520516 0.676305 O\n0.917069 0.338290 0.836731 O\n0.789312 0.210496 0.750538 O\n0.254458 0.661783 0.660253 O\n0.184922 0.481415 0.324601 O\n0.095232 0.384202 0.177117 O\n0.995954 0.247500 0.067677 O\n0.003846 0.242794 0.431881 O\n0.999439 0.210085 0.249797 O\n0.084411 0.250619 0.656550 O\n0.326290 0.485867 0.833777 O\n0.377329 0.518781 0.175616 O\n0.185462 0.324280 0.832718 O\n0.323883 0.338540 0.479074 O\n0.338540 0.323883 0.979074 O\n0.518781 0.377329 0.675616 O\n0.324280 0.185462 0.332718 O\n0.485867 0.326290 0.333777 O\n0.250619 0.084411 0.156550 O\n0.210085 0.999439 0.749797 O\n0.242794 0.003846 0.931881 O\n0.384202 0.095232 0.677117 O\n0.481415 0.184922 0.824601 O\n0.661783 0.254458 0.160253 O\n0.520516 0.097350 0.176305 O\n0.759362 0.248551 0.933748 O\n0.665732 0.079455 0.661143 O\n0.760957 0.997272 0.432522 O\n0.785459 0.007813 0.254194 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.573202302991338,
"density_atomic": 0.0775410528972657,
"volume": 1160.6754955886552,
"volume_molar": 7.766390234575156,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.90858329,
"energy_per_atom": -7.5878731476666665,
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"updated_at": "2021-11-28T01:35:09.583000Z",
"spacegroup": 9
},
{
"id": "mp-1229253",
"created_at": "2022-09-04T14:40:43.718968Z",
"structure_string": "Ca2 Ce8 Si6 O26\n1.0\n4.852150 -8.404170 0.000000\n4.852150 8.404170 0.000000\n0.000000 0.000000 7.102947\nCa Ce Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.496990 Ca\n0.666667 0.333333 0.996990 Ca\n0.666667 0.333333 0.501502 Ce\n0.333333 0.666667 0.001502 Ce\n0.760141 0.764713 0.250111 Ce\n0.004572 0.239859 0.250111 Ce\n0.235287 0.995428 0.250111 Ce\n0.239859 0.235287 0.750111 Ce\n0.995428 0.760141 0.750111 Ce\n0.764713 0.004572 0.750111 Ce\n0.971987 0.600951 0.248803 Si\n0.628965 0.028013 0.248803 Si\n0.399049 0.371035 0.248803 Si\n0.028013 0.399049 0.748803 Si\n0.371035 0.971987 0.748803 Si\n0.600951 0.628965 0.748803 Si\n0.164518 0.676687 0.249157 O\n0.512169 0.835482 0.249157 O\n0.323313 0.487831 0.249157 O\n0.835482 0.323313 0.749157 O\n0.487831 0.164518 0.749157 O\n0.676687 0.512169 0.749157 O\n0.909918 0.658338 0.434027 O\n0.748420 0.090082 0.434027 O\n0.341662 0.251580 0.434027 O\n0.090082 0.341662 0.934027 O\n0.251580 0.909918 0.934027 O\n0.658338 0.748420 0.934027 O\n0.085992 0.334832 0.567544 O\n0.248840 0.914008 0.567544 O\n0.665168 0.751160 0.567544 O\n0.914008 0.665168 0.067544 O\n0.751160 0.085992 0.067544 O\n0.334832 0.248840 0.067544 O\n0.000000 0.000000 0.252687 O\n0.000000 0.000000 0.752687 O\n0.873198 0.405455 0.249794 O\n0.532257 0.126802 0.249794 O\n0.594545 0.467743 0.249794 O\n0.126802 0.594545 0.749794 O\n0.467743 0.873198 0.749794 O\n0.405455 0.532257 0.749794 O\n",
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"elements": [
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],
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"density": 5.118363597954227,
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"volume": 579.2921144717857,
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"formula_full": "Ca2 Ce8 Si6 O26",
"formula_reduced": "CaCe4Si3O13",
"formula_anonymous": "AB3C4D13",
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"updated_at": "2021-11-28T01:35:08.857000Z",
"spacegroup": 173
},
{
"id": "mp-773514",
"created_at": "2022-09-04T14:40:43.695961Z",
"structure_string": "Li8 Co4 O12\n1.0\n3.290481 0.000000 0.000000\n0.000000 8.204106 0.000000\n0.000000 0.000000 9.696948\nLi Co O\n8 4 12\ndirect\n0.500000 0.407759 0.110031 Li\n0.000000 0.144370 0.204172 Li\n0.500000 0.644370 0.295828 Li\n0.000000 0.907759 0.389969 Li\n0.000000 0.092241 0.610031 Li\n0.500000 0.355630 0.704172 Li\n0.000000 0.855630 0.795828 Li\n0.500000 0.592241 0.889969 Li\n0.500000 0.867840 0.098641 Co\n0.000000 0.367840 0.401359 Co\n0.000000 0.632160 0.598641 Co\n0.500000 0.132160 0.901359 Co\n0.500000 0.098276 0.090528 O\n0.500000 0.659169 0.085204 O\n0.000000 0.382074 0.223111 O\n0.500000 0.882074 0.276889 O\n0.000000 0.159169 0.414796 O\n0.000000 0.598276 0.409472 O\n0.000000 0.401724 0.590528 O\n0.000000 0.840831 0.585204 O\n0.500000 0.117926 0.723111 O\n0.000000 0.617926 0.776889 O\n0.500000 0.340831 0.914796 O\n0.500000 0.901724 0.909472 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.0654798119253726,
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"volume": 261.77352254696365,
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"formula_full": "Li8 Co4 O12",
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"formula_anonymous": "AB2C3",
"energy": -142.27540192,
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"spacegroup": 58
},
{
"id": "mp-863414",
"created_at": "2022-09-04T14:40:43.697633Z",
"structure_string": "Li4 Mn2 P6 O20\n1.0\n8.613343 0.000000 0.000000\n0.000000 4.674302 0.000000\n0.000000 1.296966 9.271846\nLi Mn P O\n4 2 6 20\ndirect\n0.920813 0.960189 0.376183 Li\n0.579187 0.960189 0.376183 Li\n0.420813 0.039811 0.623817 Li\n0.079187 0.039811 0.623817 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.670498 0.830259 P\n0.250000 0.599813 0.472539 P\n0.250000 0.468201 0.862552 P\n0.750000 0.531799 0.137448 P\n0.750000 0.400187 0.527461 P\n0.250000 0.329502 0.169741 P\n0.898181 0.851095 0.839810 O\n0.601819 0.851095 0.839810 O\n0.250000 0.747583 0.763986 O\n0.397550 0.773717 0.471186 O\n0.102450 0.773717 0.471186 O\n0.750000 0.689733 0.432972 O\n0.601944 0.718916 0.138002 O\n0.898056 0.718916 0.138002 O\n0.750000 0.423498 0.972754 O\n0.250000 0.503040 0.294258 O\n0.750000 0.496960 0.705742 O\n0.250000 0.576502 0.027246 O\n0.101944 0.281084 0.861998 O\n0.398056 0.281084 0.861998 O\n0.250000 0.310267 0.567028 O\n0.897550 0.226283 0.528814 O\n0.602450 0.226283 0.528814 O\n0.750000 0.252417 0.236014 O\n0.398181 0.148905 0.160190 O\n0.101819 0.148905 0.160190 O\n",
"nsites": 32,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8623525802247185,
"density_atomic": 0.08572258493460568,
"volume": 373.29718911779804,
"volume_molar": 7.025150681811625,
"formula_full": "Li4 Mn2 P6 O20",
"formula_reduced": "Li2MnP3O10",
"formula_anonymous": "AB2C3D10",
"energy": -238.3238775,
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"updated_at": "2021-11-28T01:35:08.753000Z",
"spacegroup": 11
},
{
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{
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{
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{
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{
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}