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"results": [
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.387677692162994,
"density_atomic": 0.06311550783258221,
"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
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"energy_above_hull": null,
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"energy_uncorrected": -547.23643444,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 1
},
{
"id": "mp-1268195",
"created_at": "2022-09-04T14:40:16.947212Z",
"structure_string": "In4 Ag4 Se8\n1.0\n7.487630 0.000000 0.000000\n0.000000 8.755458 0.000000\n0.000000 0.000000 7.141655\nIn Ag Se\n4 4 8\ndirect\n0.072944 0.628569 0.613079 In\n0.927056 0.371431 0.113079 In\n0.427056 0.128569 0.113079 In\n0.572944 0.871431 0.613079 In\n0.088272 0.130182 0.621156 Ag\n0.911728 0.869818 0.121156 Ag\n0.411728 0.630182 0.121156 Ag\n0.588272 0.369818 0.621156 Ag\n0.077796 0.622020 0.984575 Se\n0.922204 0.377980 0.484575 Se\n0.422204 0.122020 0.484575 Se\n0.577796 0.877980 0.984575 Se\n0.091220 0.121958 0.996190 Se\n0.908780 0.878042 0.496190 Se\n0.408780 0.621958 0.496190 Se\n0.591220 0.378042 0.996190 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Ag",
"Se"
],
"chemical_system": "Ag-In-Se",
"density": 5.3996155110710475,
"density_atomic": 0.034174161817423325,
"volume": 468.1899759672401,
"volume_molar": 17.621912110598355,
"formula_full": "In4 Ag4 Se8",
"formula_reduced": "InAgSe2",
"formula_anonymous": "ABC2",
"energy": -60.614171240000005,
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"band_gap": 0.0899,
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"updated_at": "2021-11-28T01:34:55.085000Z",
"spacegroup": 33
},
{
"id": "mp-32686",
"created_at": "2022-09-04T14:40:21.563487Z",
"structure_string": "Co2 O4\n1.0\n2.817453 0.000038 0.000006\n0.000066 4.941063 -0.005266\n0.000010 -0.005306 4.830897\nCo O\n2 4\ndirect\n0.500000 0.500002 0.999996 Co\n0.000000 0.000000 0.999997 Co\n0.499994 0.167410 0.805655 O\n0.000001 0.667397 0.805638 O\n0.000000 0.332603 0.194364 O\n0.500006 0.832589 0.194352 O\n",
"nsites": 6,
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"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.490466612939771,
"density_atomic": 0.08921685496028856,
"volume": 67.25186628323391,
"volume_molar": 6.750003418838877,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -40.44326533,
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"updated_at": "2021-11-28T01:34:52.186000Z",
"spacegroup": 164
},
{
"id": "mp-584129",
"created_at": "2022-09-04T14:40:21.783982Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n0.006789 -6.314644 5.569924\n4.982197 6.327510 2.789379\n-5.079984 6.341606 2.566152\nLi Ni P O\n8 4 8 28\ndirect\n0.002508 0.436494 0.725926 Li\n0.002508 0.936494 0.225926 Li\n0.997492 0.063506 0.774074 Li\n0.997492 0.563506 0.274074 Li\n0.566291 0.808689 0.571269 Li\n0.566291 0.308689 0.071269 Li\n0.433709 0.691311 0.928731 Li\n0.433709 0.191311 0.428731 Li\n0.720733 0.089586 0.862283 Ni\n0.279267 0.410414 0.637717 Ni\n0.720733 0.589586 0.362283 Ni\n0.279267 0.910414 0.137717 Ni\n0.823510 0.237081 0.464918 P\n0.823510 0.737081 0.964918 P\n0.176490 0.262919 0.035082 P\n0.176490 0.762919 0.535082 P\n0.307591 0.523057 0.240688 P\n0.307591 0.023057 0.740688 P\n0.692409 0.976943 0.259312 P\n0.692409 0.476943 0.759312 P\n0.846390 0.102992 0.380571 O\n0.846390 0.602992 0.880571 O\n0.153610 0.397008 0.119429 O\n0.153610 0.897008 0.619429 O\n0.335685 0.698199 0.119688 O\n0.335685 0.198199 0.619688 O\n0.664315 0.801801 0.380312 O\n0.664315 0.301801 0.880312 O\n0.223461 0.512408 0.376555 O\n0.223461 0.012408 0.876555 O\n0.776539 0.987592 0.123445 O\n0.776539 0.487592 0.623445 O\n0.532959 0.052417 0.189407 O\n0.532959 0.552417 0.689407 O\n0.467041 0.447583 0.310593 O\n0.467041 0.947583 0.810593 O\n0.781885 0.888123 0.816122 O\n0.781885 0.388123 0.316122 O\n0.218115 0.611877 0.683878 O\n0.218115 0.111877 0.183878 O\n0.007183 0.784119 0.091980 O\n0.007183 0.284119 0.591980 O\n0.992817 0.715881 0.408020 O\n0.992817 0.215881 0.908020 O\n0.679231 0.648380 0.055767 O\n0.679231 0.148380 0.555767 O\n0.320769 0.851620 0.444233 O\n0.320769 0.351620 0.944233 O\n",
"nsites": 48,
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"elements": [
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"Ni",
"P",
"O"
],
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"density": 3.1175690609402733,
"density_atomic": 0.09138992486667936,
"volume": 525.2220096473756,
"volume_molar": 6.589501817388695,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.58208492999995,
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"updated_at": "2021-11-28T01:35:04.784000Z",
"spacegroup": 2
},
{
"id": "mp-1516788",
"created_at": "2022-09-04T14:40:24.649447Z",
"structure_string": "Ba2 Ca2 Sm2 Bi2 O12\n1.0\n6.039212 -0.007833 0.017043\n-0.003731 6.135581 -0.008887\n0.029777 -0.007426 8.639594\nBa Ca Sm Bi O\n2 2 2 2 12\ndirect\n0.993767 0.037131 0.250484 Ba\n0.006233 0.962869 0.749516 Ba\n0.510367 0.540630 0.252737 Ca\n0.489633 0.459370 0.747263 Ca\n0.500000 -0.000000 -0.000000 Sm\n-0.000000 0.500000 0.500000 Sm\n-0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.198014 0.218610 0.958469 O\n0.315032 0.707408 0.561175 O\n0.801986 0.781390 0.041531 O\n0.684968 0.292592 0.438825 O\n0.287472 0.691150 0.934171 O\n0.215644 0.199763 0.533423 O\n0.712528 0.308850 0.065829 O\n0.784356 0.800237 0.466577 O\n0.428980 0.932222 0.260549 O\n0.117101 0.492089 0.238504 O\n0.571020 0.067778 0.739451 O\n0.882899 0.507911 0.761496 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.5641941734367135,
"density_atomic": 0.062474932590305614,
"volume": 320.128396634772,
"volume_molar": 9.639291329038537,
"formula_full": "Ba2 Ca2 Sm2 Bi2 O12",
"formula_reduced": "BaCaSmBiO6",
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"energy": -139.78183809,
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"updated_at": "2021-11-28T01:34:47.746000Z",
"spacegroup": 2
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{
"id": "mp-1198448",
"created_at": "2022-09-04T14:40:22.105805Z",
"structure_string": "Na4 Al12 Si12 H8 O48\n1.0\n8.964810 0.000000 0.000000\n0.000000 5.168549 0.000000\n0.000000 1.429811 19.316857\nNa Al Si H O\n4 12 12 8 48\ndirect\n0.583526 0.500000 0.750000 Na\n0.416474 0.500000 0.250000 Na\n0.110486 0.000000 0.750000 Na\n0.889514 0.000000 0.250000 Na\n0.085785 0.751142 0.501309 Al\n0.259570 0.547372 0.642599 Al\n0.085785 0.248858 0.998691 Al\n0.259570 0.452628 0.857401 Al\n0.914215 0.248858 0.498691 Al\n0.740430 0.452628 0.357401 Al\n0.914215 0.751142 0.001309 Al\n0.740430 0.547372 0.142599 Al\n0.584418 0.253030 0.499170 Al\n0.584418 0.746970 0.000830 Al\n0.415582 0.746970 0.500830 Al\n0.415582 0.253030 0.999170 Al\n0.928563 0.553586 0.642061 Si\n0.928563 0.446414 0.857939 Si\n0.071437 0.446414 0.357939 Si\n0.071437 0.553586 0.142061 Si\n0.429494 0.030393 0.642610 Si\n0.755839 0.062949 0.641091 Si\n0.429494 0.969607 0.857390 Si\n0.755839 0.937051 0.858909 Si\n0.570506 0.969607 0.357390 Si\n0.244161 0.937051 0.358909 Si\n0.570506 0.030393 0.142610 Si\n0.244161 0.062949 0.141091 Si\n0.660000 0.646069 0.555859 H\n0.660000 0.353931 0.944141 H\n0.340000 0.353931 0.444141 H\n0.340000 0.646069 0.055859 H\n0.147594 0.132717 0.570210 H\n0.147594 0.867283 0.929790 H\n0.852406 0.867283 0.429790 H\n0.852406 0.132717 0.070210 H\n0.941904 0.543886 0.557458 O\n0.250522 0.623359 0.552733 O\n0.567473 0.552218 0.550770 O\n0.084366 0.628459 0.677328 O\n0.797850 0.758879 0.665056 O\n0.874593 0.261381 0.674810 O\n0.941904 0.456114 0.942542 O\n0.250522 0.376641 0.947267 O\n0.567473 0.447782 0.949230 O\n0.084366 0.371541 0.822672 O\n0.797850 0.241121 0.834944 O\n0.874593 0.738619 0.825190 O\n0.058096 0.456114 0.442542 O\n0.749478 0.376641 0.447267 O\n0.432527 0.447782 0.449230 O\n0.915634 0.371541 0.322672 O\n0.202150 0.241121 0.334944 O\n0.125407 0.738619 0.325190 O\n0.058096 0.543886 0.057458 O\n0.749478 0.623359 0.052733 O\n0.432527 0.552218 0.050770 O\n0.915634 0.628459 0.177328 O\n0.202150 0.758879 0.165056 O\n0.125407 0.261381 0.174810 O\n0.447640 0.040234 0.557397 O\n0.751431 0.110582 0.557093 O\n0.060167 0.051919 0.551392 O\n0.591947 0.126527 0.674216 O\n0.294351 0.217480 0.665001 O\n0.398949 0.738310 0.677327 O\n0.447640 0.959766 0.942603 O\n0.751431 0.889418 0.942907 O\n0.060167 0.948081 0.948608 O\n0.591947 0.873473 0.825784 O\n0.294351 0.782520 0.834999 O\n0.398949 0.261690 0.822673 O\n0.552360 0.959766 0.442603 O\n0.248569 0.889418 0.442907 O\n0.939833 0.948081 0.448608 O\n0.408053 0.873473 0.325784 O\n0.705649 0.782520 0.334999 O\n0.601051 0.261690 0.322673 O\n0.552360 0.040234 0.057397 O\n0.248569 0.110582 0.057093 O\n0.939833 0.051919 0.051392 O\n0.408053 0.126527 0.174216 O\n0.705649 0.217480 0.165001 O\n0.601051 0.738310 0.177327 O\n",
"nsites": 84,
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"elements": [
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"H",
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],
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"volume": 895.0477234837027,
"volume_molar": 6.416789735400495,
"formula_full": "Na4 Al12 Si12 H8 O48",
"formula_reduced": "NaAl3Si3(HO6)2",
"formula_anonymous": "AB2C3D3E12",
"energy": -630.72751284,
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},
{
"id": "mp-14292",
"created_at": "2022-09-04T14:40:16.873003Z",
"structure_string": "Ba2 Nd1 Sb1 O6\n1.0\n0.000000 4.339711 4.339711\n4.339711 0.000000 4.339711\n4.339711 4.339711 0.000000\nBa Nd Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sb\n0.767627 0.767627 0.232373 O\n0.767627 0.232373 0.767627 O\n0.232373 0.767627 0.232373 O\n0.767627 0.232373 0.232373 O\n0.232373 0.232373 0.767627 O\n0.232373 0.767627 0.767627 O\n",
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],
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"volume": 163.4603492444386,
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"formula_full": "Ba2 Nd1 Sb1 O6",
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