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"results": [
{
"id": "mp-6236",
"created_at": "2022-09-04T14:41:02.232697Z",
"structure_string": "Na16 Be8 Si8 O32\n1.0\n4.962595 0.000000 0.000000\n0.000000 9.965911 0.000000\n0.000000 0.000000 14.004280\nNa Be Si O\n16 8 8 32\ndirect\n0.971537 0.727835 0.699949 Na\n0.028463 0.272165 0.199949 Na\n0.028463 0.227835 0.699949 Na\n0.971537 0.772165 0.199949 Na\n0.468368 0.732512 0.831068 Na\n0.531632 0.267488 0.331068 Na\n0.531632 0.232512 0.831068 Na\n0.468368 0.767488 0.331068 Na\n0.477923 0.996990 0.957788 Na\n0.007877 0.010749 0.074488 Na\n0.992123 0.989251 0.574488 Na\n0.992123 0.510749 0.074488 Na\n0.522077 0.003010 0.457788 Na\n0.477923 0.503010 0.457788 Na\n0.522077 0.496990 0.957788 Na\n0.007877 0.489251 0.574488 Na\n0.992975 0.768222 0.449724 Be\n0.007025 0.231778 0.949724 Be\n0.007025 0.268222 0.449724 Be\n0.992975 0.731778 0.949724 Be\n0.473577 0.986298 0.705441 Be\n0.526423 0.013702 0.205441 Be\n0.526423 0.486298 0.705441 Be\n0.473577 0.513702 0.205441 Be\n0.974317 0.983209 0.825730 Si\n0.490912 0.766116 0.080002 Si\n0.509088 0.233884 0.580002 Si\n0.509088 0.266116 0.080002 Si\n0.490912 0.733884 0.580002 Si\n0.974317 0.516791 0.325730 Si\n0.025683 0.483209 0.825730 Si\n0.025683 0.016791 0.325730 Si\n0.119763 0.913844 0.412154 O\n0.703417 0.511125 0.804105 O\n0.296583 0.488875 0.304105 O\n0.296583 0.011125 0.804105 O\n0.703417 0.988875 0.304105 O\n0.202008 0.513160 0.727997 O\n0.797992 0.486840 0.227997 O\n0.797992 0.013160 0.727997 O\n0.202008 0.986840 0.227997 O\n0.620483 0.592950 0.620930 O\n0.379517 0.407050 0.120930 O\n0.379517 0.092950 0.620930 O\n0.620483 0.907050 0.120930 O\n0.119763 0.586156 0.912154 O\n0.880237 0.413844 0.412154 O\n0.880237 0.086156 0.912154 O\n0.226866 0.692679 0.514620 O\n0.773134 0.307321 0.014620 O\n0.773134 0.192679 0.514620 O\n0.226866 0.807321 0.014620 O\n0.724292 0.691821 0.015062 O\n0.275708 0.308179 0.515062 O\n0.275708 0.191821 0.015062 O\n0.724292 0.808179 0.515062 O\n0.914542 0.826145 0.857101 O\n0.085458 0.173855 0.357101 O\n0.085458 0.326145 0.857101 O\n0.914542 0.673855 0.357101 O\n0.402758 0.669132 0.169840 O\n0.597242 0.169132 0.169840 O\n0.597242 0.330868 0.669840 O\n0.402758 0.830868 0.669840 O\n",
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"elements": [
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"density_atomic": 0.09240454874694004,
"volume": 692.606596405454,
"volume_molar": 6.517147523215866,
"formula_full": "Na16 Be8 Si8 O32",
"formula_reduced": "Na2BeSiO4",
"formula_anonymous": "ABC2D4",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.735000Z",
"spacegroup": 29
},
{
"id": "mp-1522312",
"created_at": "2022-09-04T14:40:56.011992Z",
"structure_string": "Ba4 Ca4 La4 Bi4 O24\n1.0\n8.705880 0.000000 0.000000\n0.000000 8.681780 0.000000\n0.000000 0.000000 8.754660\nBa Ca La Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.254267 0.249593 0.246009 La\n0.745733 0.750407 0.246009 La\n0.745733 0.249593 0.753991 La\n0.254267 0.750407 0.753991 La\n0.744763 0.747584 0.757457 Bi\n0.255237 0.252416 0.757457 Bi\n0.255237 0.747584 0.242543 Bi\n0.744763 0.252416 0.242543 Bi\n0.985029 0.211174 0.281360 O\n0.014971 0.788826 0.281360 O\n0.014971 0.211174 0.718640 O\n0.985029 0.788826 0.718640 O\n0.299853 0.985242 0.187103 O\n0.299853 0.014758 0.812897 O\n0.700147 0.014758 0.187103 O\n0.700147 0.985242 0.812897 O\n0.192058 0.301670 0.988948 O\n0.807942 0.301670 0.011052 O\n0.192058 0.698330 0.011052 O\n0.807942 0.698330 0.988948 O\n0.511126 0.304603 0.190756 O\n0.488874 0.695397 0.190756 O\n0.488874 0.304603 0.809244 O\n0.511126 0.695397 0.809244 O\n0.226190 0.511545 0.297409 O\n0.226190 0.488455 0.702591 O\n0.773810 0.488455 0.297409 O\n0.773810 0.511545 0.702591 O\n0.307418 0.199979 0.518572 O\n0.692582 0.199979 0.481428 O\n0.307418 0.800021 0.481428 O\n0.692582 0.800021 0.518572 O\n",
"nsites": 40,
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"elements": [
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"Bi",
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],
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"density": 6.23649827513697,
"density_atomic": 0.06045041044435204,
"volume": 661.6993946934773,
"volume_molar": 9.962117239127291,
"formula_full": "Ba4 Ca4 La4 Bi4 O24",
"formula_reduced": "BaCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -280.07446666,
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"band_gap": 1.8574,
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"updated_at": "2021-11-28T01:34:59.162000Z",
"spacegroup": 16
},
{
"id": "mp-1519208",
"created_at": "2022-09-04T14:40:43.900668Z",
"structure_string": "K1 Sr1 Nd1 W1 O6\n1.0\n0.000000 -4.280374 -4.280374\n4.280374 0.000000 -4.280374\n4.280374 -4.280374 -0.000000\nK Sr Nd W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 W\n0.728253 0.271747 0.271747 O\n0.271747 0.728253 0.728253 O\n0.728253 0.271747 0.728253 O\n0.271747 0.728253 0.271747 O\n0.728253 0.728253 0.271747 O\n0.271747 0.271747 0.728253 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Nd",
"W",
"O"
],
"chemical_system": "K-Nd-O-Sr-W",
"density": 5.831298580840416,
"density_atomic": 0.06375655642008181,
"volume": 156.84661408172033,
"volume_molar": 9.44552387729518,
"formula_full": "K1 Sr1 Nd1 W1 O6",
"formula_reduced": "KSrNdWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.78537755,
"energy_per_atom": -7.878537755000001,
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"updated_at": "2021-11-28T01:35:08.450000Z",
"spacegroup": 216
},
{
"id": "mp-19225",
"created_at": "2022-09-04T14:40:56.116571Z",
"structure_string": "Fe4 Ag4 O8\n1.0\n0.176426 -5.275508 0.726569\n5.990369 -0.000031 -1.454554\n-1.588214 2.637190 6.522511\nFe Ag O\n4 4 8\ndirect\n0.500002 0.250210 0.500000 Fe\n0.999999 0.499791 0.500001 Fe\n0.500001 0.750226 0.499999 Fe\n0.999999 0.999774 0.500001 Fe\n0.000000 0.000045 0.000000 Ag\n0.500000 0.249955 0.000000 Ag\n0.000000 0.500045 0.000000 Ag\n0.500000 0.749955 0.000000 Ag\n0.887713 0.331219 0.662943 O\n0.387713 0.581712 0.662943 O\n0.887710 0.831221 0.662942 O\n0.387711 0.081710 0.662942 O\n0.112287 0.168288 0.337057 O\n0.612287 0.418781 0.337057 O\n0.112289 0.668290 0.337058 O\n0.612290 0.918779 0.337058 O\n",
"nsites": 16,
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"elements": [
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Fe-O",
"density": 6.307568995128479,
"density_atomic": 0.07763462302812761,
"volume": 206.09361359561285,
"volume_molar": 7.7570296925614395,
"formula_full": "Fe4 Ag4 O8",
"formula_reduced": "FeAgO2",
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"energy": -104.34126881,
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"updated_at": "2021-11-28T01:34:57.933000Z",
"spacegroup": 166
},
{
"id": "mp-1233313",
"created_at": "2022-09-04T14:40:54.288386Z",
"structure_string": "K2 Nd2 Mg1 S4 O16\n1.0\n5.500458 0.178789 -0.397388\n0.127452 7.083707 -1.126750\n-0.355148 -0.300336 9.792952\nK Nd Mg S O\n2 2 1 4 16\ndirect\n0.776000 0.156605 0.116086 K\n0.264994 0.819470 0.838478 K\n0.258704 0.680086 0.285086 Nd\n0.764044 0.308986 0.732217 Nd\n0.715426 0.429997 0.400889 Mg\n0.260954 0.319024 0.920932 S\n0.770343 0.789112 0.570851 S\n0.771667 0.680376 0.064387 S\n0.195095 0.224128 0.448086 S\n0.698175 0.577141 0.919542 O\n0.111859 0.388976 0.376251 O\n0.763426 0.598190 0.618288 O\n0.973570 0.773422 0.482186 O\n0.217326 0.051356 0.342220 O\n0.476940 0.195155 0.872557 O\n0.974091 0.808186 0.061911 O\n0.183339 0.445650 0.817393 O\n0.990986 0.209438 0.535595 O\n0.554005 0.793045 0.118732 O\n0.865760 0.545071 0.157773 O\n0.321760 0.419233 0.063398 O\n0.050244 0.191623 0.912361 O\n0.808795 0.940265 0.696508 O\n0.425455 0.265718 0.540963 O\n0.532042 0.824934 0.493024 O\n",
"nsites": 25,
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"elements": [
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"Mg",
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"O"
],
"chemical_system": "K-Mg-Nd-O-S",
"density": 3.4004401522211456,
"density_atomic": 0.06603772673646574,
"volume": 378.5714808107577,
"volume_molar": 9.119242980656088,
"formula_full": "K2 Nd2 Mg1 S4 O16",
"formula_reduced": "K2Nd2Mg(SO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -167.32035177,
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"spacegroup": 1
},
{
"id": "mp-1245217",
"created_at": "2022-09-04T14:40:54.288646Z",
"structure_string": "Ga50 Sb50\n1.0\n13.509532 0.389921 0.301630\n0.420613 15.049947 -0.186555\n0.305454 -0.152022 13.462306\nGa Sb\n50 50\ndirect\n0.767602 0.061214 0.470531 Ga\n0.622737 0.327541 0.098552 Ga\n0.248300 0.021820 0.874657 Ga\n0.421286 0.785117 0.026590 Ga\n0.573981 0.832161 0.404117 Ga\n0.189064 0.849672 0.660456 Ga\n0.785661 0.624608 0.390436 Ga\n0.049189 0.834752 0.810184 Ga\n0.718904 0.488951 0.002832 Ga\n0.147969 0.168391 0.931987 Ga\n0.411431 0.373755 0.887886 Ga\n0.964063 0.118234 0.956906 Ga\n0.677204 0.584566 0.754684 Ga\n0.954093 0.708645 0.706943 Ga\n0.637971 0.680637 0.543182 Ga\n0.287302 0.536860 0.515724 Ga\n0.744463 0.360521 0.665673 Ga\n0.396475 0.083500 0.658586 Ga\n0.418893 0.836209 0.232084 Ga\n0.048159 0.348984 0.780581 Ga\n0.321934 0.672536 0.629739 Ga\n0.747905 0.826089 0.499225 Ga\n0.173392 0.229924 0.672705 Ga\n0.342340 0.007289 0.062090 Ga\n0.562852 0.457737 0.818560 Ga\n0.893198 0.270259 0.858573 Ga\n0.527380 0.926056 0.073583 Ga\n0.393566 0.489012 0.184872 Ga\n0.756810 0.203063 0.999369 Ga\n0.868339 0.671023 0.889920 Ga\n0.970983 0.456315 0.070193 Ga\n0.298289 0.427772 0.037308 Ga\n0.200079 0.405456 0.415779 Ga\n0.544352 0.224657 0.893819 Ga\n0.824902 0.471072 0.815292 Ga\n0.879172 0.098412 0.785813 Ga\n0.067413 0.701226 0.199256 Ga\n0.683300 0.040392 0.099108 Ga\n0.130648 0.506495 0.633523 Ga\n0.626677 0.445561 0.349337 Ga\n0.694052 0.832823 0.056971 Ga\n0.516861 0.237802 0.502276 Ga\n0.131913 0.251461 0.340136 Ga\n0.470413 0.558762 0.401478 Ga\n0.171098 0.341274 0.931538 Ga\n0.409763 0.727334 0.394687 Ga\n0.701676 0.338276 0.878420 Ga\n0.929424 0.325451 0.635353 Ga\n0.857139 0.104621 0.125372 Ga\n0.735560 0.083132 0.665134 Ga\n0.113217 0.125480 0.140605 Sb\n0.659736 0.062581 0.900720 Sb\n0.547089 0.041968 0.516324 Sb\n0.644426 0.734196 0.220959 Sb\n0.605768 0.261531 0.315414 Sb\n0.980436 0.283201 0.193885 Sb\n0.297076 0.583930 0.922367 Sb\n0.454162 0.957863 0.845428 Sb\n0.017466 0.194800 0.515563 Sb\n0.953634 0.050209 0.285369 Sb\n0.853591 0.210539 0.381606 Sb\n0.846568 0.921641 0.842676 Sb\n0.948393 0.869699 0.461162 Sb\n0.281116 0.389815 0.726150 Sb\n0.212095 0.776651 0.467661 Sb\n0.995773 0.451454 0.503960 Sb\n0.975483 0.559615 0.278215 Sb\n0.261687 0.682599 0.112668 Sb\n0.515991 0.628559 0.937262 Sb\n0.780302 0.435231 0.202009 Sb\n0.840989 0.584403 0.606706 Sb\n0.639736 0.485736 0.553950 Sb\n0.014055 0.516305 0.876770 Sb\n0.501503 0.698735 0.708302 Sb\n0.384049 0.941139 0.426096 Sb\n0.009432 0.757639 0.008482 Sb\n0.107835 0.858682 0.296470 Sb\n0.311002 0.238221 0.158107 Sb\n0.157704 0.650750 0.766047 Sb\n0.312606 0.217782 0.491045 Sb\n0.985185 0.026303 0.610509 Sb\n0.195949 0.034382 0.673632 Sb\n0.437506 0.415002 0.561362 Sb\n0.644130 0.921455 0.657203 Sb\n0.406473 0.345277 0.311299 Sb\n0.566269 0.569661 0.138984 Sb\n0.343393 0.205151 0.812596 Sb\n0.551012 0.022483 0.259954 Sb\n0.287840 0.829681 0.870131 Sb\n0.406673 0.865899 0.643136 Sb\n0.145911 0.414934 0.186997 Sb\n0.608735 0.232422 0.683214 Sb\n0.276927 0.103303 0.310869 Sb\n0.745363 0.935993 0.317667 Sb\n0.019893 0.687607 0.505159 Sb\n0.193236 0.871758 0.073779 Sb\n0.873493 0.914236 0.055068 Sb\n0.830611 0.612264 0.120709 Sb\n0.264667 0.584026 0.317248 Sb\n0.685356 0.762162 0.869292 Sb\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "Ga-Sb",
"density": 5.8169157272404375,
"density_atomic": 0.03658840242800186,
"volume": 2733.106486318406,
"volume_molar": 16.459151972678452,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
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"updated_at": "2021-11-28T01:35:24.863000Z",
"spacegroup": 1
},
{
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{
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