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{
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"results": [
{
"id": "mp-1198220",
"created_at": "2022-09-04T14:41:28.980336Z",
"structure_string": "Ba4 As8 O20\n1.0\n0.068038 -0.061880 -8.342748\n8.683842 -0.147693 -2.038975\n-0.502302 -8.652649 -0.052316\nBa As O\n4 8 20\ndirect\n0.260981 0.960340 0.859700 Ba\n0.739019 0.039660 0.140300 Ba\n0.235656 0.107816 0.416008 Ba\n0.764344 0.892184 0.583992 Ba\n0.497237 0.260798 0.757544 As\n0.502763 0.739202 0.242455 As\n0.367608 0.359346 0.118655 As\n0.632392 0.640654 0.881345 As\n0.956208 0.354477 0.129868 As\n0.043792 0.645523 0.870132 As\n0.881658 0.264525 0.760542 As\n0.118342 0.735475 0.239458 As\n0.445594 0.211800 0.958285 O\n0.554406 0.788200 0.041715 O\n0.180812 0.285341 0.149721 O\n0.819188 0.714659 0.850279 O\n0.949172 0.217032 0.963324 O\n0.050828 0.782968 0.036676 O\n0.718325 0.154047 0.779129 O\n0.281675 0.845953 0.220871 O\n0.434691 0.110375 0.663106 O\n0.565309 0.889625 0.336894 O\n0.470999 0.251801 0.264481 O\n0.529001 0.748199 0.735519 O\n0.915782 0.233504 0.270020 O\n0.084219 0.766496 0.729980 O\n0.030803 0.122455 0.666433 O\n0.969197 0.877545 0.333567 O\n0.300777 0.783924 0.552755 O\n0.699223 0.216076 0.447245 O\n0.075917 0.477947 0.502811 O\n0.924083 0.522053 0.497189 O\n",
"nsites": 32,
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"elements": [
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"density": 3.894654539492855,
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"volume": 626.1869682064561,
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"formula_full": "Ba4 As8 O20",
"formula_reduced": "BaAs2O5",
"formula_anonymous": "AB2C5",
"energy": -192.99871713,
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"updated_at": "2021-11-28T01:35:19.567000Z",
"spacegroup": 2
},
{
"id": "mp-755027",
"created_at": "2022-09-04T14:41:28.981818Z",
"structure_string": "In4 Sn4 O14\n1.0\n0.000000 5.192877 5.192877\n5.192877 0.000000 5.192877\n5.192877 5.192877 0.000000\nIn Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.283166 0.716834 0.716834 O\n0.533166 0.966834 0.966834 O\n0.283166 0.283166 0.716834 O\n0.716834 0.283166 0.716834 O\n0.283166 0.716834 0.283166 O\n0.000000 0.000000 0.000000 O\n0.716834 0.716834 0.283166 O\n0.966834 0.533166 0.966834 O\n0.966834 0.966834 0.533166 O\n0.250000 0.250000 0.250000 O\n0.533166 0.533166 0.966834 O\n0.533166 0.966834 0.533166 O\n0.716834 0.283166 0.283166 O\n0.966834 0.533166 0.533166 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"Sn",
"O"
],
"chemical_system": "In-O-Sn",
"density": 6.866610381195901,
"density_atomic": 0.07855404939820956,
"volume": 280.0619467556237,
"volume_molar": 7.666238476736324,
"formula_full": "In4 Sn4 O14",
"formula_reduced": "In2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -139.54172469,
"energy_per_atom": -6.342805667727273,
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"total_magnetization": 2.34e-05,
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"updated_at": "2021-11-28T01:35:20.036000Z",
"spacegroup": 227
},
{
"id": "mp-662588",
"created_at": "2022-09-04T14:41:28.989578Z",
"structure_string": "Sb4 Ru8 C24 Cl28 O24\n1.0\n12.111081 0.000000 0.000000\n0.000000 9.395273 0.000000\n0.000000 3.032973 16.821832\nSb Ru C Cl O\n4 8 24 28 24\ndirect\n0.859785 0.636336 0.377014 Sb\n0.359785 0.363664 0.122986 Sb\n0.140215 0.363664 0.622986 Sb\n0.640215 0.636336 0.877014 Sb\n0.537479 0.867500 0.089417 Ru\n0.962521 0.867500 0.589417 Ru\n0.462521 0.132500 0.910583 Ru\n0.537290 0.193923 0.473358 Ru\n0.037479 0.132500 0.410583 Ru\n0.462710 0.806077 0.526642 Ru\n0.962710 0.193923 0.973358 Ru\n0.037290 0.806077 0.026642 Ru\n0.365195 0.853071 0.606966 C\n0.969529 0.199628 0.309649 C\n0.359405 0.688741 0.484379 C\n0.343536 0.265358 0.890288 C\n0.843536 0.734642 0.609712 C\n0.156464 0.265358 0.390288 C\n0.482948 0.358347 0.402958 C\n0.640595 0.311259 0.515621 C\n0.634805 0.146929 0.393034 C\n0.383936 0.985402 0.869134 C\n0.517052 0.641653 0.597042 C\n0.469529 0.800372 0.190351 C\n0.883936 0.014598 0.630866 C\n0.982948 0.641653 0.097042 C\n0.865195 0.146929 0.893034 C\n0.859405 0.311259 0.015621 C\n0.030471 0.800372 0.690351 C\n0.140595 0.688741 0.984379 C\n0.530471 0.199628 0.809649 C\n0.656464 0.734642 0.109712 C\n0.116064 0.985402 0.369134 C\n0.134805 0.853071 0.106966 C\n0.017052 0.358347 0.902958 C\n0.616064 0.014598 0.130866 C\n0.059913 0.692319 0.526057 Cl\n0.402002 0.022921 0.430926 Cl\n0.252160 0.517262 0.688504 Cl\n0.903400 0.752440 0.930475 Cl\n0.596600 0.752440 0.430475 Cl\n0.173830 0.155396 0.725200 Cl\n0.247840 0.517262 0.188504 Cl\n0.969652 0.407412 0.685065 Cl\n0.469652 0.592588 0.814935 Cl\n0.096600 0.247560 0.069525 Cl\n0.826170 0.844604 0.274800 Cl\n0.559913 0.307681 0.973943 Cl\n0.673830 0.844604 0.774800 Cl\n0.030348 0.592588 0.314935 Cl\n0.940087 0.307681 0.473943 Cl\n0.752160 0.482738 0.811496 Cl\n0.615266 0.961194 0.956468 Cl\n0.440087 0.692319 0.026057 Cl\n0.747840 0.482738 0.311496 Cl\n0.115266 0.038806 0.543532 Cl\n0.403400 0.247560 0.569525 Cl\n0.384734 0.038806 0.043532 Cl\n0.884734 0.961194 0.456468 Cl\n0.097998 0.022921 0.930926 Cl\n0.597998 0.977079 0.569074 Cl\n0.902002 0.977079 0.069074 Cl\n0.530348 0.407412 0.185065 Cl\n0.326170 0.155396 0.225200 Cl\n0.271299 0.346088 0.882164 O\n0.228701 0.346088 0.382164 O\n0.298905 0.615687 0.457648 O\n0.071504 0.763803 0.751226 O\n0.334427 0.899712 0.843549 O\n0.952046 0.540404 0.139255 O\n0.701095 0.384313 0.542352 O\n0.689126 0.122175 0.341821 O\n0.571504 0.236197 0.748774 O\n0.452046 0.459596 0.360745 O\n0.798905 0.384313 0.042352 O\n0.547954 0.540404 0.639255 O\n0.201095 0.615687 0.957648 O\n0.047954 0.459596 0.860745 O\n0.928496 0.236197 0.248774 O\n0.189126 0.877825 0.158179 O\n0.310874 0.877825 0.658179 O\n0.771299 0.653912 0.617836 O\n0.428496 0.763803 0.251226 O\n0.665573 0.100288 0.156451 O\n0.810874 0.122175 0.841821 O\n0.165573 0.899712 0.343549 O\n0.728701 0.653912 0.117836 O\n0.834427 0.100288 0.656451 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
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"Ru",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Ru-Sb",
"density": 2.568339502826508,
"density_atomic": 0.04597450564715288,
"volume": 1914.1043228476713,
"volume_molar": 13.09887006990132,
"formula_full": "Sb4 Ru8 C24 Cl28 O24",
"formula_reduced": "SbRu2C6Cl7O6",
"formula_anonymous": "AB2C6D6E7",
"energy": -584.8734855399999,
"energy_per_atom": -6.6462896084090906,
"energy_above_hull": null,
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"energy_uncorrected": -551.19348554,
"band_gap": 2.4703,
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"updated_at": "2021-11-28T01:35:21.746000Z",
"spacegroup": 14
},
{
"id": "mp-1201085",
"created_at": "2022-09-04T14:43:52.466203Z",
"structure_string": "Al4 P6 O26\n1.0\n10.619563 0.000000 0.000000\n0.000000 7.488397 0.000000\n0.000000 2.472888 7.424228\nAl P O\n4 6 26\ndirect\n0.395636 0.038873 0.589228 Al\n0.895636 0.961127 0.410772 Al\n0.629773 0.405653 0.014489 Al\n0.129773 0.594347 0.985511 Al\n0.604296 0.091897 0.413076 P\n0.104296 0.908103 0.586924 P\n0.419408 0.335530 0.770480 P\n0.919408 0.664470 0.229520 P\n0.396071 0.650205 0.915683 P\n0.896071 0.349795 0.084317 P\n0.350393 0.163430 0.765239 O\n0.850393 0.836570 0.234761 O\n0.784983 0.310223 0.978621 O\n0.284983 0.689777 0.021379 O\n0.545455 0.309723 0.862630 O\n0.045455 0.690277 0.137370 O\n0.838212 0.524135 0.158510 O\n0.338212 0.475865 0.841490 O\n0.479444 0.989921 0.392838 O\n0.979444 0.010079 0.607162 O\n0.428717 0.808886 0.748681 O\n0.928717 0.191114 0.251319 O\n0.227018 0.024408 0.545102 O\n0.727018 0.975592 0.454898 O\n0.506992 0.568105 0.035743 O\n0.006992 0.431895 0.964257 O\n0.625664 0.264476 0.245057 O\n0.125664 0.735524 0.754943 O\n0.564622 0.148832 0.581667 O\n0.064622 0.851168 0.418333 O\n0.396699 0.383848 0.435256 O\n0.896699 0.616152 0.564744 O\n0.709211 0.617731 0.850931 O\n0.209211 0.382269 0.149069 O\n0.431505 0.476778 0.548334 O\n0.931505 0.523222 0.451666 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9962255260306057,
"density_atomic": 0.060975545423418764,
"volume": 590.4006229056796,
"volume_molar": 9.87632126647134,
"formula_full": "Al4 P6 O26",
"formula_reduced": "Al2P3O13",
"formula_anonymous": "A2B3C13",
"energy": -246.68964552,
"energy_per_atom": -6.852490153333333,
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"updated_at": "2021-11-28T01:36:24.307000Z",
"spacegroup": 4
},
{
"id": "mp-1520622",
"created_at": "2022-09-04T14:43:52.610562Z",
"structure_string": "K1 Ga1 Se4 O12\n1.0\n0.000000 -3.809158 -3.676741\n0.000000 -3.809158 3.676741\n-7.628555 0.000000 0.000000\nK Ga Se O\n1 1 4 12\ndirect\n0.016839 0.983161 0.500000 K\n0.480734 0.519266 -0.000000 Ga\n0.498052 0.991844 0.252238 Se\n0.498052 0.991844 0.747762 Se\n0.008156 0.501948 0.747762 Se\n0.008156 0.501948 0.252238 Se\n0.191266 0.196990 0.229475 O\n0.803010 0.808734 0.229475 O\n0.803010 0.808734 0.770525 O\n0.191266 0.196990 0.770525 O\n0.318173 0.681827 0.291804 O\n0.674689 0.325311 0.177805 O\n0.674689 0.325311 0.822195 O\n0.318173 0.681827 0.708196 O\n0.460995 0.891285 -0.000000 O\n0.525685 0.064859 0.500000 O\n0.108715 0.539005 0.000000 O\n0.935141 0.474315 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.792106025809106,
"density_atomic": 0.08423803013980005,
"volume": 213.6802103530614,
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"formula_full": "K1 Ga1 Se4 O12",
"formula_reduced": "KGa(SeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -93.97855177,
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"updated_at": "2021-11-28T01:36:23.160000Z",
"spacegroup": 38
},
{
"id": "mp-1180683",
"created_at": "2022-09-04T14:43:52.622327Z",
"structure_string": "Li6 B2 H12\n1.0\n5.591544 -0.479078 0.097028\n-0.529416 6.337181 0.152447\n0.269673 0.212996 5.057170\nLi B H\n6 2 12\ndirect\n0.005293 0.272417 0.623965 Li\n0.411323 0.662907 0.587173 Li\n0.284864 0.446012 0.084648 Li\n0.785135 0.500550 0.953675 Li\n0.513576 0.101738 0.294400 Li\n0.966972 0.750222 0.512642 Li\n0.669512 0.451589 0.434887 B\n0.883727 0.027874 0.043523 B\n0.286489 0.894549 0.478826 H\n0.686690 0.268300 0.525657 H\n0.042066 0.124183 0.170453 H\n0.877925 0.511003 0.308004 H\n0.767849 0.153551 0.938775 H\n0.425405 0.247658 0.816574 H\n0.307656 0.797217 0.959781 H\n0.328516 0.155926 0.883821 H\n0.976008 0.931308 0.870912 H\n0.743944 0.897088 0.194114 H\n0.424301 0.788875 0.024977 H\n0.112746 0.517031 0.793191 H\n",
"nsites": 20,
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"elements": [
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],
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"density": 0.7048828400134112,
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"volume": 177.53825674736734,
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"formula_full": "Li6 B2 H12",
"formula_reduced": "Li3BH6",
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"energy": -69.60434114,
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"spacegroup": 1
},
{
"id": "mp-1306369",
"created_at": "2022-09-04T14:43:52.671039Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n5.126552 -0.000880 -2.692432\n-1.414136 4.927667 -2.692635\n0.083763 0.110902 6.385610\nCa Ni O\n2 4 8\ndirect\n0.375011 0.625003 0.749997 Ca\n0.624997 0.374994 0.250011 Ca\n0.000029 0.000002 0.500074 Ni\n0.999988 0.499952 0.999999 Ni\n0.500039 0.000010 0.500047 Ni\n0.999909 0.000044 0.999839 Ni\n0.772061 0.806577 0.544274 O\n0.762410 0.227941 0.955859 O\n0.193431 0.227932 0.955723 O\n0.227947 0.193417 0.455735 O\n0.227958 0.762411 0.455864 O\n0.237590 0.772061 0.044148 O\n0.772052 0.237586 0.544146 O\n0.806581 0.772070 0.044284 O\n",
"nsites": 14,
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],
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"density": 4.474634456880734,
"density_atomic": 0.08517389403680235,
"volume": 164.36961299375147,
"volume_molar": 7.0704067579649745,
"formula_full": "Ca2 Ni4 O8",
"formula_reduced": "Ca(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -89.10851508,
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{
"id": "mp-1075666",
"created_at": "2022-09-04T14:43:55.192847Z",
"structure_string": "Mg10 Si18\n1.0\n-7.587033 0.000000 0.000000\n3.743365 6.659976 0.000000\n-0.197723 -2.116517 -9.781474\nMg Si\n10 18\ndirect\n0.993754 0.306531 0.297313 Mg\n0.136827 0.489002 0.610824 Mg\n0.313862 0.789953 0.385866 Mg\n0.495803 0.353943 0.667547 Mg\n0.447058 0.460555 0.394052 Mg\n0.910819 0.709859 0.550880 Mg\n0.709094 0.236653 0.893334 Mg\n0.096525 0.640746 0.057178 Mg\n0.232833 0.024921 0.931677 Mg\n0.577220 0.948648 0.131314 Mg\n0.616448 0.579009 0.969053 Si\n0.007142 0.206790 0.021008 Si\n0.331485 0.922860 0.674112 Si\n0.759147 0.864501 0.351623 Si\n0.706632 0.135613 0.609720 Si\n0.289876 0.052983 0.249138 Si\n0.260727 0.419649 0.866748 Si\n0.839305 0.587945 0.264857 Si\n0.026933 0.134399 0.691889 Si\n0.110427 0.098475 0.455193 Si\n0.911481 0.878201 0.129971 Si\n0.806988 0.886503 0.825172 Si\n0.899580 0.621421 0.812957 Si\n0.342146 0.520286 0.153298 Si\n0.436843 0.783314 0.852386 Si\n0.525670 0.332013 0.130949 Si\n0.645964 0.241141 0.409221 Si\n0.569491 0.774225 0.612892 Si\n",
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],
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"volume": 494.25257664065106,
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"formula_full": "Mg10 Si18",
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"energy": -107.85285963,
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