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{
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"results": [
{
"id": "mp-1026677",
"created_at": "2022-09-04T14:45:31.326319Z",
"structure_string": "Mg14 Ga1 Si1\n1.0\n6.240519 -0.000000 0.000000\n-3.120259 5.404447 -0.000000\n-0.000000 -0.000000 10.231501\nMg Ga Si\n14 1 1\ndirect\n0.166039 0.833019 0.125000 Mg\n0.166905 0.833452 0.625000 Mg\n0.666981 0.333961 0.125000 Mg\n0.666548 0.333095 0.625000 Mg\n0.666981 0.833019 0.125000 Mg\n0.666548 0.833452 0.625000 Mg\n0.332228 0.167772 0.374593 Mg\n0.332228 0.167772 0.875407 Mg\n0.332228 0.664457 0.374593 Mg\n0.332228 0.664457 0.875407 Mg\n0.835543 0.167772 0.374593 Mg\n0.835543 0.167772 0.875407 Mg\n0.833333 0.666667 0.375329 Mg\n0.833333 0.666667 0.874671 Mg\n0.166667 0.333333 0.625000 Ga\n0.166667 0.333333 0.125000 Si\n",
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{
"id": "mp-760386",
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"structure_string": "Cs1 Cl1 O3\n1.0\n3.507644 -3.262068 0.000000\n3.507644 3.262068 0.000000\n0.473960 0.000000 4.766552\nCs Cl O\n1 1 3\ndirect\n0.974919 0.974919 0.974919 Cs\n0.489672 0.489672 0.489672 Cl\n0.800660 0.429380 0.429380 O\n0.429380 0.800660 0.429380 O\n0.429380 0.429380 0.800660 O\n",
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"formula_full": "Cs1 Cl1 O3",
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},
{
"id": "mp-998750",
"created_at": "2022-09-04T14:45:31.342121Z",
"structure_string": "K2 Ag2 Cl6\n1.0\n6.222089 -3.632003 0.000000\n6.222089 3.632003 0.000000\n4.101990 0.000000 5.922796\nK Ag Cl\n2 2 6\ndirect\n0.735492 0.735492 0.735492 K\n0.235492 0.235492 0.235492 K\n0.996098 0.996098 0.996098 Ag\n0.496098 0.496098 0.496098 Ag\n0.747388 0.197145 0.295377 Cl\n0.197145 0.295377 0.747388 Cl\n0.295377 0.747388 0.197145 Cl\n0.795377 0.697145 0.247388 Cl\n0.247388 0.795377 0.697145 Cl\n0.697145 0.247388 0.795377 Cl\n",
"nsites": 10,
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"volume": 267.6943392528739,
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"formula_full": "K2 Ag2 Cl6",
"formula_reduced": "KAgCl3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:58.713000Z",
"spacegroup": 161
},
{
"id": "mp-645295",
"created_at": "2022-09-04T14:45:31.352458Z",
"structure_string": "Na4 C1 O4\n1.0\n3.440596 3.186210 0.000000\n-3.440596 3.186210 0.000000\n0.000000 0.472285 5.069158\nNa C O\n4 1 4\ndirect\n0.323746 0.323746 0.351455 Na\n0.269153 0.687710 0.822925 Na\n0.687710 0.269153 0.822925 Na\n0.765216 0.765216 0.226173 Na\n0.990691 0.990691 0.578551 C\n0.159302 0.159302 0.755562 O\n0.178068 0.837719 0.413521 O\n0.837719 0.178068 0.413521 O\n0.789804 0.789804 0.745836 O\n",
"nsites": 9,
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],
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"volume": 111.14089761999654,
"volume_molar": 7.4367347740040906,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -48.32926260000001,
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"spacegroup": 8
},
{
"id": "mp-1186601",
"created_at": "2022-09-04T14:45:37.252905Z",
"structure_string": "Pm1 Gd3\n1.0\n5.052673 0.000000 0.000000\n0.000000 5.052673 0.000000\n0.000000 0.000000 5.052673\nPm Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n",
"nsites": 4,
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"formula_full": "Pm1 Gd3",
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"updated_at": "2021-11-28T01:37:07.877000Z",
"spacegroup": 221
},
{
"id": "mp-764465",
"created_at": "2022-09-04T14:45:30.986411Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.279427 0.000000 0.000000\n-0.057441 9.055107 0.000000\n-2.424182 -4.509986 10.180368\nLi Fe B O\n4 8 8 24\ndirect\n0.731103 0.391181 0.126011 Li\n0.514022 0.847756 0.337640 Li\n0.734580 0.084745 0.840829 Li\n0.224346 0.583714 0.832999 Li\n0.992576 0.972836 0.620097 Fe\n0.734214 0.048328 0.119256 Fe\n0.504526 0.519048 0.368218 Fe\n0.748943 0.433359 0.871921 Fe\n0.225970 0.560265 0.113417 Fe\n0.489179 0.470537 0.620224 Fe\n0.036122 0.031644 0.369321 Fe\n0.250128 0.931820 0.873739 Fe\n0.984199 0.309797 0.626610 B\n0.733769 0.726567 0.126798 B\n0.536655 0.182455 0.368943 B\n0.759009 0.766621 0.869719 B\n0.483733 0.807141 0.622644 B\n0.230845 0.224463 0.121152 B\n0.003666 0.687445 0.369583 B\n0.263659 0.269091 0.871375 B\n0.967549 0.213552 0.112863 O\n0.886558 0.870197 0.153388 O\n0.837397 0.578635 0.080162 O\n0.838875 0.553665 0.340132 O\n0.918353 0.841919 0.420084 O\n0.750139 0.161544 0.312755 O\n0.749373 0.341842 0.665264 O\n0.493829 0.737104 0.151653 O\n0.372731 0.379815 0.170598 O\n0.541385 0.646177 0.565477 O\n0.660158 0.932277 0.647279 O\n0.365780 0.091095 0.076982 O\n0.655565 0.916921 0.915851 O\n0.407872 0.058974 0.376983 O\n0.459145 0.340915 0.421456 O\n0.587199 0.624647 0.823193 O\n0.529480 0.265132 0.889228 O\n0.255085 0.675356 0.343941 O\n0.249904 0.837617 0.660316 O\n0.042965 0.152071 0.574306 O\n0.154458 0.434738 0.643410 O\n0.155412 0.416177 0.904679 O\n0.097891 0.124128 0.823736 O\n0.014393 0.757513 0.866890 O\n",
"nsites": 44,
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"elements": [
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"B",
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],
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"density": 3.2243037631686398,
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"volume": 486.6803961116632,
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"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
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"spacegroup": 1
},
{
"id": "mp-1189634",
"created_at": "2022-09-04T14:45:31.021575Z",
"structure_string": "Ga12 Ir4\n1.0\n6.554340 0.000000 0.000000\n0.000000 6.554340 0.000000\n0.000000 0.000000 6.787346\nGa Ir\n12 4\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.351423 0.648577 0.240268 Ga\n0.648577 0.351423 0.240268 Ga\n0.148577 0.148577 0.740268 Ga\n0.851423 0.851423 0.740268 Ga\n0.648577 0.351423 0.759732 Ga\n0.351423 0.648577 0.759732 Ga\n0.851423 0.851423 0.259732 Ga\n0.148577 0.148577 0.259732 Ga\n0.163132 0.836868 0.500000 Ir\n0.836868 0.163132 0.500000 Ir\n0.336868 0.336868 0.000000 Ir\n0.663132 0.663132 0.000000 Ir\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Ir",
"density": 9.143519344468162,
"density_atomic": 0.054873424138558884,
"volume": 291.5801273782183,
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"formula_full": "Ga12 Ir4",
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"spacegroup": 136
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{
"id": "mp-1217532",
"created_at": "2022-09-04T14:45:31.244040Z",
"structure_string": "Te8 Mo2 O10 F40\n1.0\n-9.605330 0.000000 0.000000\n1.388545 10.172243 0.000000\n-0.346240 -3.307964 -10.027176\nTe Mo O F\n8 2 10 40\ndirect\n0.673979 0.457489 0.195348 Te\n0.326021 0.542511 0.804652 Te\n0.799120 0.818587 0.682251 Te\n0.200880 0.181413 0.317749 Te\n0.802335 0.306348 0.679486 Te\n0.197665 0.693652 0.320514 Te\n0.669651 0.967582 0.190266 Te\n0.330349 0.032418 0.809734 Te\n0.772669 0.157424 0.946184 Mo\n0.227331 0.842576 0.053816 Mo\n0.717942 0.247695 0.822552 O\n0.282058 0.752305 0.177448 O\n0.655804 0.269899 0.078425 O\n0.344196 0.730101 0.921575 O\n0.820281 0.004680 0.797534 O\n0.179719 0.995320 0.202466 O\n0.934282 0.241913 0.992829 O\n0.065718 0.758087 0.007171 O\n0.752233 0.025544 0.049705 O\n0.247767 0.974456 0.950295 O\n0.774751 0.518169 0.064744 F\n0.225249 0.481831 0.935256 F\n0.505161 0.483227 0.129565 F\n0.494839 0.516773 0.870435 F\n0.904555 0.869366 0.549715 F\n0.095445 0.130634 0.450285 F\n0.965510 0.790478 0.751215 F\n0.034490 0.209522 0.248785 F\n0.579733 0.911547 0.327365 F\n0.420267 0.088453 0.672635 F\n0.830471 0.490648 0.788971 F\n0.169529 0.509352 0.211029 F\n0.980319 0.280388 0.728274 F\n0.019681 0.719612 0.271726 F\n0.693551 0.641149 0.305777 F\n0.306449 0.358851 0.694223 F\n0.634505 0.844567 0.609067 F\n0.365495 0.155433 0.390933 F\n0.682218 0.150137 0.303779 F\n0.317782 0.849863 0.696221 F\n0.572675 0.403465 0.328387 F\n0.427325 0.596535 0.671613 F\n0.485838 0.979426 0.132255 F\n0.514162 0.020574 0.867745 F\n0.886292 0.361302 0.539368 F\n0.113708 0.638698 0.460632 F\n0.773697 0.123575 0.565265 F\n0.226303 0.876425 0.434735 F\n0.842879 0.946005 0.250658 F\n0.157121 0.053995 0.749342 F\n0.776417 0.634609 0.573027 F\n0.223583 0.365391 0.426973 F\n0.648240 0.782675 0.083317 F\n0.351760 0.217325 0.916683 F\n0.841614 0.434999 0.267079 F\n0.158386 0.565001 0.732921 F\n0.696041 0.760813 0.812797 F\n0.303959 0.239187 0.187203 F\n0.627666 0.333260 0.626900 F\n0.372334 0.666740 0.373100 F\n",
"nsites": 60,
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"F"
],
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"density_atomic": 0.06124118649369701,
"volume": 979.7328143891407,
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"formula_full": "Te8 Mo2 O10 F40",
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"formula_anonymous": "AB4C5D20",
"energy": -306.30640831,
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"updated_at": "2021-11-28T01:37:01.419000Z",
"spacegroup": 2
},
{
"id": "mp-571390",
"created_at": "2022-09-04T14:45:31.246792Z",
"structure_string": "Cs4 Li2 Cl6\n1.0\n2.136905 -11.730579 0.000000\n2.136905 11.730579 0.000000\n0.000000 0.000000 7.889655\nCs Li Cl\n4 2 6\ndirect\n0.997038 0.002962 0.250000 Cs\n0.821804 0.178196 0.750000 Cs\n0.178196 0.821804 0.250000 Cs\n0.002962 0.997038 0.750000 Cs\n0.352176 0.647824 0.250000 Li\n0.647824 0.352176 0.750000 Li\n0.201942 0.798058 0.750000 Cl\n0.798058 0.201942 0.250000 Cl\n0.411496 0.588504 0.002186 Cl\n0.588504 0.411496 0.997814 Cl\n0.411496 0.588504 0.497814 Cl\n0.588504 0.411496 0.502186 Cl\n",
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],
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"volume": 395.54206112424777,
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"formula_full": "Cs4 Li2 Cl6",
"formula_reduced": "Cs2LiCl3",
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{
"id": "mp-778225",
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"structure_string": "Fe10 O6 F14\n1.0\n4.799137 0.000000 0.000000\n0.119750 4.801688 0.000000\n0.009263 0.124890 15.567142\nFe O F\n10 6 14\ndirect\n0.977863 0.039322 0.807535 Fe\n0.000000 0.000000 0.000000 Fe\n0.022137 0.960678 0.192465 Fe\n0.962285 0.037152 0.398872 Fe\n0.037715 0.962848 0.601128 Fe\n0.473399 0.462361 0.896856 Fe\n0.494041 0.496245 0.300184 Fe\n0.526601 0.537639 0.103144 Fe\n0.500000 0.500000 0.500000 Fe\n0.505959 0.503755 0.699816 Fe\n0.833207 0.823183 0.094298 O\n0.312433 0.692731 0.208716 O\n0.331309 0.671504 0.599929 O\n0.687567 0.307269 0.791284 O\n0.668691 0.328496 0.400071 O\n0.166793 0.176817 0.905702 O\n0.793226 0.802381 0.900552 F\n0.801394 0.799506 0.295172 F\n0.794771 0.793917 0.500099 F\n0.804347 0.803054 0.705842 F\n0.284341 0.711938 0.792009 F\n0.294183 0.705221 0.998349 F\n0.284744 0.712929 0.401196 F\n0.705817 0.294779 0.001651 F\n0.715659 0.288062 0.207991 F\n0.715256 0.287071 0.598804 F\n0.195653 0.196946 0.294158 F\n0.206774 0.197619 0.099448 F\n0.198606 0.200494 0.704828 F\n0.205229 0.206083 0.499901 F\n",
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"formula_full": "Fe10 O6 F14",
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"updated_at": "2021-11-28T01:37:02.097000Z",
"spacegroup": 2
},
{
"id": "mp-1245757",
"created_at": "2022-09-04T14:45:31.270658Z",
"structure_string": "Sr6 In6 N10\n1.0\n6.533707 0.028654 -0.184046\n-0.708471 7.509751 0.116064\n-2.533223 -2.960257 8.342030\nSr In N\n6 6 10\ndirect\n0.806221 0.420953 0.600594 Sr\n0.193779 0.579047 0.399406 Sr\n0.671666 0.866718 0.887395 Sr\n0.328334 0.133282 0.112605 Sr\n0.652869 0.631517 0.192408 Sr\n0.347131 0.368483 0.807592 Sr\n0.899128 0.308837 0.964935 In\n0.100872 0.691163 0.035065 In\n0.724271 0.948303 0.561603 In\n0.275729 0.051697 0.438397 In\n0.151414 0.854880 0.719273 In\n0.848586 0.145120 0.280727 In\n0.989332 0.091767 0.795801 N\n0.010668 0.908233 0.204199 N\n0.863082 0.694440 0.497820 N\n0.136918 0.305560 0.502180 N\n0.755225 0.530498 0.876668 N\n0.244775 0.469502 0.123332 N\n0.408263 0.909349 0.613638 N\n0.591737 0.090651 0.386362 N\n0.318625 0.759607 0.916489 N\n0.681375 0.240393 0.083511 N\n",
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"elements": [
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],
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"density": 5.5157991297284585,
"density_atomic": 0.05394367094002453,
"volume": 407.83283036966407,
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"formula_full": "Sr6 In6 N10",
"formula_reduced": "Sr3In3N5",
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"energy_uncorrected": -115.27192743,
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"updated_at": "2021-11-28T01:36:57.966000Z",
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{
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"structure_string": "V4 O6\n1.0\n4.588804 0.017857 -2.235301\n-2.846783 4.236846 -0.122053\n1.711397 4.251959 3.167812\nV O\n4 6\ndirect\n0.847156 0.703158 0.448600 V\n0.653151 0.297743 0.047035 V\n0.156721 0.304055 0.547332 V\n0.350855 0.709626 0.948920 V\n0.437037 0.189008 0.748043 O\n0.566803 0.818143 0.248176 O\n0.256039 0.208568 0.243013 O\n0.747990 0.798948 0.752653 O\n0.054124 0.506471 0.742618 O\n0.949818 0.500947 0.253165 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-V",
"density": 4.635027441819093,
"density_atomic": 0.09311637380386385,
"volume": 107.39249813425457,
"volume_molar": 6.467327403325183,
"formula_full": "V4 O6",
"formula_reduced": "V2O3",
"formula_anonymous": "A2B3",
"energy": -91.17450696999998,
"energy_per_atom": -9.117450696999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.960000Z",
"spacegroup": 15
}
]
}