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{
"count": 146323,
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"results": [
{
"id": "mp-1232265",
"created_at": "2022-09-04T14:47:32.117996Z",
"structure_string": "Tm16 Mg8 S32\n1.0\n12.498700 0.000000 0.000000\n0.000000 7.452552 0.000000\n0.000000 0.000000 12.694889\nTm Mg S\n16 8 32\ndirect\n0.109150 0.882515 0.685934 Tm\n0.890850 0.117485 0.185934 Tm\n0.390850 0.882515 0.185934 Tm\n0.609150 0.117485 0.685934 Tm\n0.127970 0.381318 0.326334 Tm\n0.872030 0.618682 0.826334 Tm\n0.372030 0.381318 0.826334 Tm\n0.627970 0.618682 0.326334 Tm\n0.133569 0.629018 0.991520 Tm\n0.866431 0.370982 0.491520 Tm\n0.366431 0.629018 0.491520 Tm\n0.633569 0.370982 0.991520 Tm\n0.133666 0.129125 0.990596 Tm\n0.866334 0.870875 0.490596 Tm\n0.366334 0.129125 0.490596 Tm\n0.633666 0.870875 0.990596 Tm\n0.110017 0.380803 0.689978 Mg\n0.889983 0.619197 0.189978 Mg\n0.389983 0.380803 0.189978 Mg\n0.610017 0.619197 0.689978 Mg\n0.126083 0.878051 0.321889 Mg\n0.873917 0.121949 0.821889 Mg\n0.373917 0.878051 0.821889 Mg\n0.626083 0.121949 0.321889 Mg\n0.013546 0.876788 0.877062 S\n0.986454 0.123212 0.377062 S\n0.486454 0.876788 0.377062 S\n0.513546 0.123212 0.877062 S\n0.033682 0.376181 0.131140 S\n0.966318 0.623819 0.631140 S\n0.466318 0.376181 0.631140 S\n0.533682 0.623819 0.131140 S\n0.020831 0.374354 0.870389 S\n0.979169 0.625646 0.370389 S\n0.479169 0.374354 0.370389 S\n0.520831 0.625646 0.870389 S\n0.041354 0.873855 0.136342 S\n0.958646 0.126145 0.636342 S\n0.458646 0.873855 0.636342 S\n0.541354 0.126145 0.136342 S\n0.213423 0.879847 0.503946 S\n0.786577 0.120153 0.003946 S\n0.286577 0.879847 0.003946 S\n0.713423 0.120153 0.503946 S\n0.213978 0.379659 0.517947 S\n0.786022 0.620341 0.017947 S\n0.286022 0.379659 0.017947 S\n0.713978 0.620341 0.517947 S\n0.231528 0.129494 0.776664 S\n0.768472 0.870506 0.276664 S\n0.268472 0.129494 0.276664 S\n0.731528 0.870506 0.776664 S\n0.231924 0.632222 0.777260 S\n0.768076 0.367778 0.277260 S\n0.268076 0.632222 0.277260 S\n0.731924 0.367778 0.777260 S\n",
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"volume": 1182.4935129675712,
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"formula_full": "Tm16 Mg8 S32",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:13.707000Z",
"spacegroup": 29
},
{
"id": "mp-787252",
"created_at": "2022-09-04T14:47:14.149028Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.367690 0.000000 0.000000\n-4.160652 7.941459 0.000000\n-0.069299 -4.400582 13.813654\nLi Ti P O\n4 8 12 48\ndirect\n0.701300 0.387228 0.371704 Li\n0.576677 0.811895 0.160381 Li\n0.423323 0.188105 0.839619 Li\n0.298700 0.612772 0.628296 Li\n0.077721 0.291309 0.071672 Ti\n0.176212 0.709560 0.171433 Ti\n0.572370 0.285695 0.573120 Ti\n0.313356 0.286041 0.326185 Ti\n0.686644 0.713959 0.673815 Ti\n0.823788 0.290440 0.828567 Ti\n0.427630 0.714305 0.426880 Ti\n0.922279 0.708691 0.928328 Ti\n0.798626 0.784508 0.232730 P\n0.304578 0.785186 0.731326 P\n0.090854 0.497260 0.374238 P\n0.416013 0.503407 0.124253 P\n0.266832 0.786523 0.981535 P\n0.761976 0.780873 0.484155 P\n0.238024 0.219127 0.515845 P\n0.733168 0.213477 0.018465 P\n0.583987 0.496593 0.875747 P\n0.909146 0.502740 0.625762 P\n0.201374 0.215492 0.767270 P\n0.695422 0.214814 0.268674 P\n0.922986 0.704996 0.244878 O\n0.140989 0.736707 0.080616 O\n0.891580 0.382745 0.263882 O\n0.821181 0.386115 0.439467 O\n0.689806 0.797577 0.312783 O\n0.184728 0.789732 0.813458 O\n0.987461 0.012412 0.133090 O\n0.484662 0.011278 0.632776 O\n0.222001 0.660896 0.266493 O\n0.415861 0.683453 0.113186 O\n0.656152 0.834430 0.444633 O\n0.180634 0.860116 0.935913 O\n0.778056 0.374585 0.601893 O\n0.275760 0.379844 0.101541 O\n0.097094 0.320617 0.389182 O\n0.443153 0.720723 0.737588 O\n0.623821 0.728188 0.584049 O\n0.295011 0.342064 0.228945 O\n0.710471 0.581261 0.497563 O\n0.205979 0.583940 0.995945 O\n0.684550 0.617882 0.052307 O\n0.402957 0.372426 0.762350 O\n0.042359 0.977380 0.414283 O\n0.549060 0.981933 0.911582 O\n0.450940 0.018067 0.088418 O\n0.957641 0.022620 0.585717 O\n0.597043 0.627574 0.237650 O\n0.315450 0.382118 0.947693 O\n0.794021 0.416060 0.004055 O\n0.289529 0.418739 0.502437 O\n0.704989 0.657936 0.771055 O\n0.376179 0.271812 0.415951 O\n0.556847 0.279277 0.262412 O\n0.902906 0.679383 0.610818 O\n0.221944 0.625415 0.398107 O\n0.724240 0.620156 0.898459 O\n0.343848 0.165570 0.555367 O\n0.819366 0.139884 0.064087 O\n0.584139 0.316547 0.886814 O\n0.777999 0.339104 0.733507 O\n0.515338 0.988722 0.367224 O\n0.012539 0.987588 0.866910 O\n0.310194 0.202423 0.687217 O\n0.815272 0.210268 0.186542 O\n0.178819 0.613885 0.560533 O\n0.108420 0.617255 0.736118 O\n0.859011 0.263293 0.919384 O\n0.077014 0.295004 0.755122 O\n",
"nsites": 72,
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"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.8045692884771984,
"density_atomic": 0.07843647036540884,
"volume": 917.9403364860311,
"volume_molar": 7.677730438334226,
"formula_full": "Li4 Ti8 P12 O48",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -337.43326042,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.855000Z",
"spacegroup": 2
},
{
"id": "mp-705362",
"created_at": "2022-09-04T14:39:13.627517Z",
"structure_string": "Li4 Co2 P10 O30\n1.0\n13.292763 0.000000 0.000000\n0.000000 5.142774 0.000000\n0.000000 1.828653 8.697543\nLi Co P O\n4 2 10 30\ndirect\n0.116275 0.057980 0.909040 Li\n0.616275 0.942020 0.090960 Li\n0.383725 0.057980 0.909040 Li\n0.883725 0.942020 0.090960 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.750000 0.455351 0.013554 P\n0.425221 0.341794 0.185042 P\n0.925221 0.658206 0.814958 P\n0.074779 0.341794 0.185042 P\n0.360540 0.999850 0.481982 P\n0.250000 0.544649 0.986446 P\n0.860540 0.000150 0.518018 P\n0.574779 0.658206 0.814958 P\n0.639460 0.000150 0.518018 P\n0.139460 0.999850 0.481982 P\n0.006152 0.488070 0.275068 O\n0.124950 0.704531 0.494971 O\n0.969663 0.811055 0.924468 O\n0.928729 0.854163 0.427466 O\n0.469663 0.188945 0.075532 O\n0.250000 0.807919 0.877916 O\n0.571271 0.854163 0.427466 O\n0.355044 0.139632 0.305431 O\n0.993848 0.511930 0.724932 O\n0.375050 0.704531 0.494971 O\n0.030337 0.188945 0.075532 O\n0.843820 0.445301 0.895827 O\n0.855044 0.860368 0.694569 O\n0.071271 0.145837 0.572534 O\n0.144956 0.139632 0.305431 O\n0.624950 0.295469 0.505029 O\n0.750000 0.953311 0.460654 O\n0.530337 0.811055 0.924468 O\n0.493848 0.488070 0.275068 O\n0.250000 0.046689 0.539346 O\n0.875050 0.295469 0.505029 O\n0.750000 0.192081 0.122084 O\n0.644956 0.860368 0.694569 O\n0.250000 0.285971 0.934162 O\n0.343820 0.554699 0.104173 O\n0.428729 0.145837 0.572534 O\n0.750000 0.714029 0.065838 O\n0.506152 0.511930 0.724932 O\n0.656180 0.445301 0.895827 O\n0.156180 0.554699 0.104173 O\n",
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"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.612245362589694,
"density_atomic": 0.07736571540914443,
"volume": 594.5786160798937,
"volume_molar": 7.7839915628676515,
"formula_full": "Li4 Co2 P10 O30",
"formula_reduced": "Li2Co(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -337.44313814000003,
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},
{
"id": "mp-760184",
"created_at": "2022-09-04T14:44:10.338599Z",
"structure_string": "Na8 Ti10 O24\n1.0\n4.387422 4.374232 0.000000\n-4.387422 4.374232 0.000000\n0.000000 3.695155 13.561010\nNa Ti O\n8 10 24\ndirect\n0.463356 0.192001 0.580040 Na\n0.000000 0.000000 0.500000 Na\n0.536644 0.807999 0.419960 Na\n0.109108 0.890892 0.250000 Na\n0.192001 0.463356 0.080040 Na\n0.000000 0.000000 0.000000 Na\n0.807999 0.536644 0.919960 Na\n0.890892 0.109108 0.750000 Na\n0.000000 0.500000 0.500000 Ti\n0.837453 0.358139 0.336689 Ti\n0.338917 0.346372 0.334925 Ti\n0.641861 0.162547 0.163311 Ti\n0.653628 0.661083 0.165075 Ti\n0.500000 0.000000 0.000000 Ti\n0.358139 0.837453 0.836689 Ti\n0.346372 0.338917 0.834925 Ti\n0.661083 0.653628 0.665075 Ti\n0.162547 0.641861 0.663311 Ti\n0.761053 0.702486 0.527426 O\n0.216766 0.707764 0.526413 O\n0.238947 0.297514 0.472574 O\n0.783234 0.292236 0.473587 O\n0.051236 0.575564 0.352722 O\n0.077089 0.179999 0.319779 O\n0.572099 0.150829 0.323419 O\n0.572822 0.573544 0.317728 O\n0.426456 0.427178 0.182272 O\n0.849171 0.427901 0.176581 O\n0.820001 0.922911 0.180221 O\n0.424436 0.948764 0.147278 O\n0.702486 0.761053 0.027426 O\n0.707764 0.216766 0.026413 O\n0.292236 0.783234 0.973587 O\n0.297514 0.238947 0.972574 O\n0.575564 0.051236 0.852722 O\n0.179999 0.077089 0.819779 O\n0.150829 0.572099 0.823419 O\n0.573544 0.572822 0.817728 O\n0.427901 0.849171 0.676581 O\n0.427178 0.426456 0.682272 O\n0.922911 0.820001 0.680221 O\n0.948764 0.424436 0.647278 O\n",
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"formula_full": "Na8 Ti10 O24",
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{
"id": "mp-766005",
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"structure_string": "Li8 V4 C8 O24\n1.0\n1.767503 0.000175 4.922219\n-7.541814 -0.000137 0.267875\n-0.000773 -15.328144 -0.000277\nLi V C O\n8 4 8 24\ndirect\n0.105563 0.688365 0.307502 Li\n0.105481 0.688388 0.807662 Li\n0.394314 0.811501 0.057483 Li\n0.394414 0.811859 0.557567 Li\n0.605559 0.188343 0.442311 Li\n0.605488 0.188425 0.942519 Li\n0.894374 0.311431 0.192525 Li\n0.894386 0.311901 0.692400 Li\n0.499620 0.499852 0.750113 V\n0.000125 0.000030 0.499997 V\n0.500118 0.500104 0.249875 V\n0.999953 0.999995 0.999990 V\n0.671038 0.823141 0.379279 C\n0.671186 0.823130 0.879441 C\n0.829161 0.676669 0.129146 C\n0.828816 0.677077 0.629466 C\n0.171276 0.323098 0.370538 C\n0.170846 0.323198 0.870788 C\n0.329085 0.176624 0.120809 C\n0.328866 0.177132 0.620539 C\n0.922549 0.831635 0.377256 O\n0.922857 0.832103 0.877396 O\n0.577687 0.668214 0.127118 O\n0.577248 0.668414 0.627408 O\n0.422945 0.332052 0.372574 O\n0.422323 0.331640 0.872811 O\n0.077608 0.168225 0.122827 O\n0.077309 0.168413 0.622589 O\n0.594473 0.904855 0.445814 O\n0.594495 0.904955 0.945879 O\n0.094562 0.404948 0.304103 O\n0.094324 0.404844 0.804210 O\n0.905633 0.595177 0.195778 O\n0.905375 0.595140 0.695900 O\n0.405555 0.095120 0.054187 O\n0.405508 0.095178 0.554117 O\n0.500494 0.742563 0.320561 O\n0.500364 0.742104 0.820868 O\n0.999522 0.756875 0.070312 O\n0.999616 0.757891 0.570852 O\n0.000459 0.242100 0.429125 O\n0.000421 0.242618 0.929521 O\n0.499494 0.256831 0.179649 O\n0.499630 0.257925 0.679159 O\n",
"nsites": 44,
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"V",
"C",
"O"
],
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"volume": 576.2758284790666,
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"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
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{
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"id": "mp-761201",
"created_at": "2022-09-04T14:39:35.657824Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.204617 0.000000 0.000000\n-0.091233 9.222836 0.000000\n-0.110507 -0.141375 10.200426\nLi Fe B O\n2 8 8 24\ndirect\n0.842122 0.176327 0.348602 Li\n0.657484 0.328429 0.631521 Li\n0.836472 0.831001 0.372144 Fe\n0.830009 0.508541 0.871133 Fe\n0.675730 0.989503 0.120674 Fe\n0.671200 0.670066 0.622071 Fe\n0.332410 0.344399 0.374056 Fe\n0.337227 0.006183 0.867693 Fe\n0.161904 0.152565 0.617959 Fe\n0.164945 0.492907 0.124602 Fe\n0.843310 0.498568 0.378935 B\n0.840484 0.833855 0.872016 B\n0.653033 0.000917 0.615460 B\n0.664202 0.664244 0.123312 B\n0.329648 0.003424 0.365652 B\n0.322492 0.333223 0.866302 B\n0.175329 0.494140 0.626695 B\n0.183828 0.166348 0.125174 B\n0.912528 0.500085 0.666047 O\n0.930813 0.135055 0.150342 O\n0.776637 0.792572 0.175282 O\n0.754060 0.869526 0.566217 O\n0.778237 0.129810 0.599383 O\n0.826333 0.563347 0.063524 O\n0.714870 0.371235 0.398704 O\n0.675282 0.935033 0.928830 O\n0.751119 0.631911 0.428100 O\n0.729788 0.706108 0.818490 O\n0.574140 0.365059 0.838885 O\n0.593365 0.001139 0.326487 O\n0.416446 0.994423 0.676477 O\n0.411832 0.640422 0.130708 O\n0.293098 0.298789 0.161094 O\n0.271570 0.363495 0.584108 O\n0.326145 0.616012 0.631872 O\n0.341377 0.061757 0.068079 O\n0.166165 0.438348 0.924721 O\n0.185580 0.878911 0.362278 O\n0.224969 0.133133 0.406252 O\n0.212613 0.200751 0.831980 O\n0.093168 0.857220 0.869536 O\n0.076267 0.500548 0.314675 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.157774612147568,
"density_atomic": 0.08577835606982728,
"volume": 489.63400471105075,
"volume_molar": 7.020583088696312,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.49454684,
"energy_per_atom": -8.035584448571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.95854684,
"band_gap": 1.4752000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.899000Z",
"spacegroup": 1
}
]
}