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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=121",
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"results": [
{
"id": "mp-18433",
"created_at": "2022-09-04T14:41:25.953755Z",
"structure_string": "Nd4 Ta4 O16\n1.0\n5.517575 0.000000 0.000000\n0.000000 7.708651 0.000000\n0.000000 1.344261 7.654358\nNd Ta O\n4 4 16\ndirect\n0.220778 0.349388 0.897002 Nd\n0.720778 0.650612 0.602998 Nd\n0.779222 0.650612 0.102998 Nd\n0.279222 0.349388 0.397002 Nd\n0.732304 0.164979 0.692528 Ta\n0.232304 0.835021 0.807472 Ta\n0.267696 0.835021 0.307472 Ta\n0.767696 0.164979 0.192528 Ta\n0.505715 0.328843 0.128448 O\n0.005715 0.671157 0.371552 O\n0.494285 0.671157 0.871552 O\n0.994285 0.328843 0.628448 O\n0.984747 0.383717 0.170770 O\n0.484747 0.616283 0.329230 O\n0.015253 0.616283 0.829230 O\n0.515253 0.383717 0.670770 O\n0.851458 0.168140 0.943400 O\n0.351458 0.831860 0.556600 O\n0.148542 0.831860 0.056600 O\n0.648542 0.168140 0.443400 O\n0.409422 0.058181 0.798110 O\n0.909422 0.941819 0.701890 O\n0.590578 0.941819 0.201890 O\n0.090578 0.058181 0.298110 O\n",
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"formula_full": "Nd4 Ta4 O16",
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{
"id": "mp-768758",
"created_at": "2022-09-04T14:41:25.957533Z",
"structure_string": "Li9 Co9 B9 O27\n1.0\n3.165367 0.000000 0.000000\n0.266555 14.257705 0.000000\n0.229107 7.114654 12.364711\nLi Co B O\n9 9 9 27\ndirect\n0.510775 0.877138 0.905612 Li\n0.481395 0.566047 0.882257 Li\n0.562326 0.881080 0.551272 Li\n0.507182 0.216668 0.878144 Li\n0.451266 0.552320 0.566645 Li\n0.502627 0.255340 0.546486 Li\n0.491109 0.905896 0.217083 Li\n0.488790 0.546604 0.198575 Li\n0.502077 0.198060 0.256034 Li\n0.055901 0.813099 0.749211 Co\n0.998547 0.436403 0.814809 Co\n0.012348 0.108345 0.774016 Co\n0.951990 0.750123 0.437835 Co\n0.971933 0.470755 0.423621 Co\n0.025408 0.105801 0.471213 Co\n0.986560 0.774024 0.118571 Co\n0.987426 0.422855 0.106933 Co\n0.008426 0.117764 0.108463 Co\n0.003286 0.661939 0.991377 B\n0.000238 0.666968 0.666919 B\n0.992608 0.346968 0.662798 B\n0.007649 0.990962 0.347039 B\n0.531048 0.015121 0.668379 B\n0.466772 0.668188 0.317275 B\n0.997326 0.333091 0.333991 B\n0.004851 0.999651 0.000343 B\n0.502495 0.316219 0.016293 B\n0.002261 0.912328 0.982495 O\n0.966254 0.569186 0.983278 O\n0.096077 0.761091 0.900431 O\n0.560599 0.913177 0.680396 O\n0.500766 0.406152 0.914426 O\n0.011552 0.587639 0.774180 O\n0.084537 0.772619 0.638099 O\n0.017047 0.104745 0.913200 O\n0.056010 0.982457 0.447776 O\n0.078060 0.337952 0.762467 O\n0.905499 0.640780 0.588746 O\n0.894545 0.901242 0.338958 O\n0.948590 0.254204 0.655691 O\n0.957736 0.448229 0.570263 O\n0.515995 0.026257 0.759676 O\n0.450853 0.680549 0.407129 O\n0.470137 0.564275 0.331687 O\n0.516748 0.104462 0.564650 O\n0.994907 0.981872 0.105513 O\n0.479745 0.759402 0.215073 O\n0.002244 0.329813 0.432814 O\n0.999811 0.237488 0.330635 O\n0.989610 0.431861 0.238713 O\n0.953692 0.655081 0.091342 O\n0.064144 0.090079 0.254123 O\n0.496267 0.330520 0.105794 O\n0.509775 0.214022 0.026786 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.339200993542864,
"density_atomic": 0.09676896470133622,
"volume": 558.0301511612054,
"volume_molar": 6.22321503447566,
"formula_full": "Li9 Co9 B9 O27",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -394.6261163,
"energy_per_atom": -7.307891042592592,
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"band_gap": 2.1166,
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"is_magnetic": true,
"total_magnetization": 27.0112842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.929000Z",
"spacegroup": 1
},
{
"id": "mp-772517",
"created_at": "2022-09-04T14:41:25.964398Z",
"structure_string": "Li14 Fe8 P12 O48\n1.0\n6.814837 7.046071 0.000000\n-6.814837 7.046071 0.000000\n0.000000 0.444305 9.733840\nLi Fe P O\n14 8 12 48\ndirect\n0.717810 0.553710 0.161152 Li\n0.948800 0.354209 0.276047 Li\n0.466993 0.287629 0.348029 Li\n0.832389 0.782900 0.958460 Li\n0.655339 0.032529 0.213797 Li\n0.220277 0.148913 0.538847 Li\n0.994992 0.502942 0.001475 Li\n0.502942 0.994992 0.501475 Li\n0.782900 0.832389 0.458460 Li\n0.148913 0.220277 0.038847 Li\n0.354209 0.948800 0.776047 Li\n0.553710 0.717810 0.661152 Li\n0.032529 0.655339 0.713797 Li\n0.287629 0.466993 0.848029 Li\n0.752000 0.470215 0.529521 Fe\n0.030780 0.968617 0.247258 Fe\n0.470215 0.752000 0.029521 Fe\n0.750190 0.256550 0.743573 Fe\n0.256550 0.750190 0.243573 Fe\n0.968617 0.030780 0.747258 Fe\n0.530310 0.250625 0.970183 Fe\n0.250625 0.530310 0.470183 Fe\n0.326068 0.448196 0.147818 P\n0.853384 0.173032 0.047023 P\n0.352996 0.053814 0.174170 P\n0.827895 0.140021 0.446814 P\n0.448196 0.326068 0.647818 P\n0.053814 0.352996 0.674170 P\n0.954687 0.648942 0.330780 P\n0.549476 0.668352 0.357041 P\n0.173032 0.853384 0.547023 P\n0.648942 0.954687 0.830780 P\n0.140021 0.827895 0.946814 P\n0.668352 0.549476 0.857041 P\n0.214843 0.400436 0.055251 O\n0.468858 0.383260 0.108338 O\n0.946248 0.284965 0.092925 O\n0.699060 0.194728 0.085911 O\n0.304236 0.412123 0.304112 O\n0.393795 0.116276 0.029843 O\n0.894479 0.031289 0.112412 O\n0.802425 0.291843 0.406078 O\n0.197356 0.090140 0.195518 O\n0.383260 0.468858 0.608338 O\n0.116276 0.393795 0.529843 O\n0.446017 0.102254 0.285240 O\n0.122599 0.833161 0.109074 O\n0.375895 0.895392 0.170754 O\n0.972274 0.098613 0.386631 O\n0.895392 0.375895 0.670754 O\n0.606490 0.330246 0.622269 O\n0.719348 0.041826 0.403233 O\n0.400436 0.214843 0.555251 O\n0.102254 0.446017 0.785240 O\n0.667566 0.387087 0.878871 O\n0.833161 0.122599 0.609074 O\n0.916507 0.802054 0.294980 O\n0.588070 0.709513 0.206608 O\n0.090140 0.197356 0.695518 O\n0.412123 0.304236 0.804112 O\n0.330246 0.606490 0.122269 O\n0.168014 0.877014 0.386137 O\n0.905490 0.550433 0.223999 O\n0.595073 0.771304 0.461551 O\n0.284965 0.946248 0.592925 O\n0.115400 0.624014 0.330495 O\n0.387087 0.667566 0.378871 O\n0.031289 0.894479 0.612412 O\n0.624014 0.115400 0.830495 O\n0.877014 0.168014 0.886137 O\n0.550433 0.905490 0.723999 O\n0.893036 0.622386 0.475840 O\n0.608736 0.522447 0.382143 O\n0.802054 0.916507 0.794980 O\n0.194728 0.699060 0.585911 O\n0.098613 0.972274 0.886631 O\n0.622386 0.893036 0.975840 O\n0.709513 0.588070 0.706608 O\n0.291842 0.802425 0.906078 O\n0.041826 0.719348 0.903233 O\n0.522447 0.608737 0.882143 O\n0.771304 0.595073 0.961551 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.990672360846007,
"density_atomic": 0.08771970566035571,
"volume": 934.7956583153392,
"volume_molar": 6.865208580746144,
"formula_full": "Li14 Fe8 P12 O48",
"formula_reduced": "Li7Fe4(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -600.30727151,
"energy_per_atom": -7.320820384268292,
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"updated_at": "2021-11-28T01:35:20.042000Z",
"spacegroup": 9
},
{
"id": "mp-985590",
"created_at": "2022-09-04T14:41:25.965693Z",
"structure_string": "Si8 O16\n1.0\n5.040532 0.000000 0.000000\n0.000000 8.802380 0.000000\n0.000000 0.000000 8.820394\nSi O\n8 16\ndirect\n0.936094 0.180523 0.174817 Si\n0.063906 0.180523 0.825183 Si\n0.436094 0.319477 0.325183 Si\n0.936094 0.819477 0.174817 Si\n0.063906 0.819477 0.825183 Si\n0.436094 0.680523 0.325183 Si\n0.563906 0.319477 0.674817 Si\n0.563906 0.680523 0.674817 Si\n0.016390 0.000000 0.798297 O\n0.500000 0.274782 0.500000 O\n0.516390 0.500000 0.701703 O\n0.983610 0.000000 0.201703 O\n0.129147 0.723876 0.287759 O\n0.870853 0.723876 0.712241 O\n0.000000 0.774782 0.000000 O\n0.629147 0.223876 0.212241 O\n0.370853 0.223876 0.787759 O\n0.500000 0.725218 0.500000 O\n0.370853 0.776124 0.787759 O\n0.129147 0.276124 0.287759 O\n0.629147 0.776124 0.212241 O\n0.483610 0.500000 0.298297 O\n0.000000 0.225218 0.000000 O\n0.870853 0.276124 0.712241 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.0395559133549046,
"density_atomic": 0.06132630055950473,
"volume": 391.3492218026892,
"volume_molar": 9.819833750051064,
"formula_full": "Si8 O16",
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"updated_at": "2021-11-28T01:35:22.726000Z",
"spacegroup": 58
},
{
"id": "mp-1226744",
"created_at": "2022-09-04T14:41:25.973870Z",
"structure_string": "Dy3 Mn3 Ga3\n1.0\n3.564812 -6.264445 0.000000\n3.564812 6.264445 0.000000\n0.000000 0.000000 3.961717\nDy Mn Ga\n3 3 3\ndirect\n0.118933 0.530417 0.500000 Dy\n0.530417 0.118933 0.500000 Dy\n0.950353 0.950353 0.500000 Dy\n0.193657 0.864600 0.000000 Mn\n0.864600 0.193657 0.000000 Mn\n0.290221 0.290221 0.000000 Mn\n0.523295 0.523295 0.500000 Ga\n0.522091 0.780433 0.000000 Ga\n0.780433 0.522091 0.000000 Ga\n",
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],
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"volume": 176.94271078492068,
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"formula_full": "Dy3 Mn3 Ga3",
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"spacegroup": 38
},
{
"id": "mp-767769",
"created_at": "2022-09-04T14:41:25.978022Z",
"structure_string": "Li2 V2 F10\n1.0\n5.477315 0.000000 0.000000\n-1.952417 5.314813 0.000000\n-1.217035 -2.452490 6.855328\nLi V F\n2 2 10\ndirect\n0.326481 0.698655 0.768194 Li\n0.673519 0.301345 0.231806 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.270865 0.338895 0.621494 F\n0.765288 0.155734 0.421285 F\n0.234712 0.844266 0.578715 F\n0.975858 0.316309 0.118798 F\n0.113599 0.978113 0.262292 F\n0.729135 0.661105 0.378506 F\n0.368442 0.192245 0.026014 F\n0.631558 0.807755 0.973986 F\n0.886401 0.021887 0.737708 F\n0.024142 0.683691 0.881202 F\n",
"nsites": 14,
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"elements": [
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"V",
"F"
],
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"density": 2.54407694799166,
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"volume": 199.56480192626543,
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"formula_full": "Li2 V2 F10",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -84.34573969,
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"spacegroup": 2
},
{
"id": "mp-1221847",
"created_at": "2022-09-04T14:41:25.983412Z",
"structure_string": "Mn5 Fe5 C4\n1.0\n-0.001527 4.482203 0.004089\n-0.003250 0.004539 4.999452\n5.768818 2.238469 -0.770353\nMn Fe C\n5 5 4\ndirect\n0.633142 0.690849 0.568966 Mn\n0.803646 0.193242 0.567732 Mn\n0.372261 0.308593 0.431652 Mn\n0.433012 0.748658 0.998902 Mn\n0.567665 0.248925 0.998822 Mn\n0.814022 0.918921 0.201892 Fe\n0.012465 0.580170 0.800246 Fe\n0.182675 0.080692 0.802266 Fe\n0.984130 0.419786 0.199730 Fe\n0.201944 0.808649 0.428771 Fe\n0.573113 0.577445 0.222694 C\n0.794720 0.922940 0.777672 C\n0.425088 0.423372 0.776631 C\n0.202115 0.077758 0.224024 C\n",
"nsites": 14,
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"C"
],
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"density": 7.7320610610253375,
"density_atomic": 0.10829490000852014,
"volume": 129.27663259210308,
"volume_molar": 5.560871988917489,
"formula_full": "Mn5 Fe5 C4",
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"formula_anonymous": "A4B5C5",
"energy": -124.89952533000002,
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{
"id": "mp-25969",
"created_at": "2022-09-04T14:41:25.969330Z",
"structure_string": "Li2 Mn8 P6 O24\n1.0\n6.675727 5.950467 0.000000\n-6.675727 5.950467 0.000000\n0.000000 3.035227 5.889405\nLi Mn P O\n2 8 6 24\ndirect\n0.950813 0.991850 0.227510 Li\n0.991850 0.950813 0.727510 Li\n0.352573 0.056845 0.896128 Mn\n0.056845 0.352573 0.396128 Mn\n0.735784 0.276305 0.239480 Mn\n0.490323 0.470928 0.441731 Mn\n0.276305 0.735784 0.739480 Mn\n0.470928 0.490323 0.941731 Mn\n0.638813 0.942161 0.119164 Mn\n0.942161 0.638813 0.619164 Mn\n0.672362 0.887944 0.622170 P\n0.887944 0.672362 0.122170 P\n0.691615 0.309929 0.751137 P\n0.309929 0.691615 0.251137 P\n0.115286 0.329237 0.889379 P\n0.329237 0.115286 0.389379 P\n0.845071 0.854441 0.589622 O\n0.621347 0.965478 0.801209 O\n0.854441 0.845071 0.089622 O\n0.965478 0.621347 0.301209 O\n0.328137 0.994664 0.617339 O\n0.541705 0.730379 0.687414 O\n0.716069 0.481916 0.766919 O\n0.994664 0.328137 0.117339 O\n0.155963 0.143756 0.434305 O\n0.381723 0.042950 0.204089 O\n0.143756 0.155963 0.934305 O\n0.042950 0.381723 0.704089 O\n0.691991 0.010065 0.381957 O\n0.458693 0.278760 0.315975 O\n0.289578 0.515349 0.243508 O\n0.292238 0.800294 0.034339 O\n0.010065 0.691991 0.881957 O\n0.278760 0.458693 0.815975 O\n0.197704 0.709022 0.467404 O\n0.515349 0.289578 0.743508 O\n0.481916 0.716069 0.266919 O\n0.800294 0.292238 0.534339 O\n0.730379 0.541705 0.187414 O\n0.709022 0.197704 0.967404 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"P",
"O"
],
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"formula_full": "Li2 Mn8 P6 O24",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -329.6673879,
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