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{
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"results": [
{
"id": "mp-5077",
"created_at": "2022-09-04T14:39:08.455294Z",
"structure_string": "Na1 Li2 Sb1\n1.0\n0.000000 3.423871 3.423871\n3.423871 0.000000 3.423871\n3.423871 3.423871 0.000000\nNa Li Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sb\n",
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"density": 3.281384250173962,
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"volume": 80.27534418724441,
"volume_molar": 12.085735556325844,
"formula_full": "Na1 Li2 Sb1",
"formula_reduced": "NaLi2Sb",
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{
"id": "mp-657234",
"created_at": "2022-09-04T14:39:08.454201Z",
"structure_string": "K12 Ti4 Cl24\n1.0\n6.613512 0.000000 0.000000\n0.000000 14.475555 0.000000\n0.000000 5.568444 13.752189\nK Ti Cl\n12 4 24\ndirect\n0.013961 0.067073 0.742431 K\n0.516848 0.685053 0.375455 K\n0.956021 0.308896 0.854529 K\n0.016848 0.814947 0.624545 K\n0.513961 0.432927 0.257569 K\n0.456021 0.191104 0.145471 K\n0.543979 0.808896 0.854529 K\n0.986039 0.932927 0.257569 K\n0.043979 0.691104 0.145471 K\n0.483152 0.314947 0.624545 K\n0.486039 0.567073 0.742431 K\n0.983152 0.185053 0.375455 K\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.659485 0.110395 0.858655 Cl\n0.932552 0.148782 0.183161 Cl\n0.518914 0.832527 0.635367 Cl\n0.329437 0.918951 0.406317 Cl\n0.018914 0.667473 0.364633 Cl\n0.170563 0.418951 0.406317 Cl\n0.306710 0.536245 0.561570 Cl\n0.840515 0.610395 0.858655 Cl\n0.743393 0.386047 0.018136 Cl\n0.340515 0.889605 0.141345 Cl\n0.829437 0.581049 0.593683 Cl\n0.481086 0.167473 0.364633 Cl\n0.693290 0.463755 0.438430 Cl\n0.806710 0.963755 0.438430 Cl\n0.756607 0.886047 0.018136 Cl\n0.981086 0.332527 0.635367 Cl\n0.159485 0.389605 0.141345 Cl\n0.256607 0.613953 0.981864 Cl\n0.567448 0.648782 0.183161 Cl\n0.432552 0.351218 0.816839 Cl\n0.670563 0.081049 0.593683 Cl\n0.193290 0.036245 0.561570 Cl\n0.067448 0.851218 0.816839 Cl\n0.243393 0.113953 0.981864 Cl\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cl-K-Ti",
"density": 1.9064423569890914,
"density_atomic": 0.030382309904766088,
"volume": 1316.5555919013643,
"volume_molar": 19.821207731987833,
"formula_full": "K12 Ti4 Cl24",
"formula_reduced": "K3TiCl6",
"formula_anonymous": "AB3C6",
"energy": -171.32749902999996,
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"updated_at": "2021-11-28T01:34:41.041000Z",
"spacegroup": 14
},
{
"id": "mp-1094409",
"created_at": "2022-09-04T14:39:08.442800Z",
"structure_string": "Y2 Mg4\n1.0\n1.691643 -8.746817 0.000000\n1.691643 8.746817 0.000000\n0.000000 0.000000 5.450520\nY Mg\n2 4\ndirect\n0.782813 0.217187 0.500000 Y\n0.107457 0.892543 0.500000 Y\n0.997398 0.002602 0.000000 Mg\n0.333682 0.666318 0.000000 Mg\n0.668482 0.331518 0.000000 Mg\n0.443501 0.556499 0.500000 Mg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mg-Y",
"density": 2.831425644214231,
"density_atomic": 0.03719842575272085,
"volume": 161.29714843002824,
"volume_molar": 16.18923553387072,
"formula_full": "Y2 Mg4",
"formula_reduced": "YMg2",
"formula_anonymous": "AB2",
"energy": -19.22962692,
"energy_per_atom": -3.20493782,
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"updated_at": "2021-11-28T01:34:36.407000Z",
"spacegroup": 38
},
{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"In",
"Br"
],
"chemical_system": "Br-Cs-In",
"density": 3.6056020966752396,
"density_atomic": 0.021867425993838306,
"volume": 457.30119323681487,
"volume_molar": 27.539321553880594,
"formula_full": "Cs3 In1 Br6",
"formula_reduced": "Cs3InBr6",
"formula_anonymous": "AB3C6",
"energy": -32.55904734,
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"band_gap": 2.6733,
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"updated_at": "2021-11-28T01:34:38.472000Z",
"spacegroup": 225
},
{
"id": "mp-559653",
"created_at": "2022-09-04T14:39:08.441068Z",
"structure_string": "Sr2 Ca2 C4 O12\n1.0\n5.313348 0.000000 0.000000\n0.000000 6.472411 0.000000\n0.000000 0.000000 7.442431\nSr Ca C O\n2 2 4 12\ndirect\n0.000000 0.111800 0.253647 Sr\n0.000000 0.888200 0.753647 Sr\n0.500000 0.479107 0.550423 Ca\n0.500000 0.520893 0.050423 Ca\n0.500000 0.963980 0.076751 C\n0.500000 0.036020 0.576751 C\n0.000000 0.587700 0.338324 C\n0.000000 0.412300 0.838324 C\n0.789382 0.493369 0.296893 O\n0.289129 0.865343 0.050243 O\n0.789382 0.506631 0.796893 O\n0.210618 0.493369 0.296893 O\n0.000000 0.758684 0.422825 O\n0.710871 0.865343 0.050243 O\n0.710871 0.134657 0.550243 O\n0.500000 0.151065 0.137757 O\n0.210618 0.506631 0.796893 O\n0.000000 0.241316 0.922825 O\n0.500000 0.848935 0.637757 O\n0.289129 0.134657 0.550243 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O-Sr",
"density": 3.2142794797939023,
"density_atomic": 0.07814133565960577,
"volume": 255.94648250092254,
"volume_molar": 7.706728723237163,
"formula_full": "Sr2 Ca2 C4 O12",
"formula_reduced": "SrCa(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -157.37844471,
"energy_per_atom": -7.8689222354999995,
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"updated_at": "2021-11-28T01:34:28.549000Z",
"spacegroup": 26
},
{
"id": "mp-973019",
"created_at": "2022-09-04T14:39:08.439291Z",
"structure_string": "Li1 Sm1 Cu2 P2\n1.0\n2.006087 -3.474644 0.000000\n2.006087 3.474644 0.000000\n0.000000 0.000000 6.665713\nLi Sm Cu P\n1 1 2 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.659291 Cu\n0.666667 0.333333 0.340709 Cu\n0.333333 0.666667 0.267351 P\n0.666667 0.333333 0.732649 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
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"Sm",
"Cu",
"P"
],
"chemical_system": "Cu-Li-P-Sm",
"density": 6.188932161933015,
"density_atomic": 0.06456758836479382,
"volume": 92.9258804913266,
"volume_molar": 9.326878876095112,
"formula_full": "Li1 Sm1 Cu2 P2",
"formula_reduced": "LiSm(CuP)2",
"formula_anonymous": "ABC2D2",
"energy": -30.45395972,
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"updated_at": "2021-11-28T01:34:40.399000Z",
"spacegroup": 164
},
{
"id": "mp-555512",
"created_at": "2022-09-04T14:39:08.438572Z",
"structure_string": "Rb8 C8 O16\n1.0\n10.650062 0.000000 0.000000\n0.000000 6.478769 0.000000\n0.000000 1.112817 8.270880\nRb C O\n8 8 16\ndirect\n0.584134 0.769266 0.334065 Rb\n0.705396 0.283587 0.019957 Rb\n0.915866 0.769266 0.834065 Rb\n0.084134 0.230734 0.165935 Rb\n0.205396 0.716413 0.480043 Rb\n0.415866 0.230734 0.665935 Rb\n0.294604 0.716413 0.980043 Rb\n0.794604 0.283587 0.519957 Rb\n0.106570 0.166928 0.658478 C\n0.445392 0.312960 0.272906 C\n0.554608 0.687040 0.727094 C\n0.606570 0.833072 0.841522 C\n0.893430 0.833072 0.341522 C\n0.945392 0.687040 0.227094 C\n0.054608 0.312960 0.772906 C\n0.393430 0.166928 0.158478 C\n0.444303 0.724659 0.670295 O\n0.555697 0.275341 0.329705 O\n0.126213 0.459440 0.804775 O\n0.156478 0.998291 0.725960 O\n0.373787 0.459440 0.304775 O\n0.097671 0.225628 0.507588 O\n0.343522 0.998291 0.225960 O\n0.843522 0.001709 0.274040 O\n0.597671 0.774372 0.992412 O\n0.902329 0.774372 0.492412 O\n0.626213 0.540560 0.695225 O\n0.656478 0.001709 0.774040 O\n0.873787 0.540560 0.195225 O\n0.944303 0.275341 0.829705 O\n0.055697 0.724659 0.170295 O\n0.402329 0.225628 0.007588 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "C-O-Rb",
"density": 3.0139522503153158,
"density_atomic": 0.05607297866603643,
"volume": 570.6848603600668,
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"formula_full": "Rb8 C8 O16",
"formula_reduced": "RbCO2",
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"energy": -221.52034809,
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"spacegroup": 14
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{
"id": "mp-778358",
"created_at": "2022-09-04T14:39:08.438310Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n3.169800 14.407586 0.000000\n-3.169800 14.407586 0.000000\n0.000000 0.009069 8.245193\nLi Mn B O\n8 12 12 36\ndirect\n0.743634 0.743634 0.705950 Li\n0.243676 0.243676 0.710488 Li\n0.428954 0.428954 0.660405 Li\n0.073674 0.073674 0.628052 Li\n0.994042 0.994042 0.210937 Li\n0.493569 0.493569 0.210532 Li\n0.678935 0.678935 0.162853 Li\n0.823203 0.823203 0.126659 Li\n0.751475 0.252214 0.856163 Mn\n0.252214 0.751475 0.856163 Mn\n0.906112 0.400817 0.829121 Mn\n0.400817 0.906112 0.829121 Mn\n0.590794 0.091187 0.811629 Mn\n0.091187 0.590794 0.811629 Mn\n0.499058 0.004113 0.356449 Mn\n0.004113 0.499058 0.356449 Mn\n0.657790 0.150760 0.329089 Mn\n0.150760 0.657790 0.329089 Mn\n0.843490 0.337400 0.314909 Mn\n0.337400 0.843490 0.314909 Mn\n0.992365 0.503710 0.993228 B\n0.503710 0.992365 0.993228 B\n0.915612 0.915612 0.001365 B\n0.417356 0.417356 0.004297 B\n0.081052 0.081052 0.997223 B\n0.581443 0.581443 0.007726 B\n0.751232 0.245092 0.495228 B\n0.245092 0.751232 0.495228 B\n0.331198 0.331198 0.506878 B\n0.831235 0.831235 0.495055 B\n0.667520 0.667520 0.503830 B\n0.165093 0.165093 0.503370 B\n0.465091 0.465091 0.982074 O\n0.963152 0.963152 0.981790 O\n0.629887 0.629887 0.988154 O\n0.128563 0.128563 0.974991 O\n0.052163 0.052163 0.860911 O\n0.552851 0.552851 0.877177 O\n0.884822 0.884822 0.873620 O\n0.388865 0.388865 0.869135 O\n0.977134 0.474264 0.843103 O\n0.474264 0.977134 0.843103 O\n0.812680 0.812680 0.650283 O\n0.313214 0.313214 0.665133 O\n0.651026 0.651026 0.660958 O\n0.146058 0.146058 0.658701 O\n0.705366 0.239885 0.634472 O\n0.239885 0.705366 0.634472 O\n0.820496 0.270859 0.502084 O\n0.270859 0.820496 0.502084 O\n0.212565 0.212565 0.483307 O\n0.715073 0.715073 0.478019 O\n0.878896 0.878896 0.473270 O\n0.379573 0.379573 0.486726 O\n0.802553 0.802553 0.359064 O\n0.302234 0.302234 0.376978 O\n0.638308 0.638308 0.369991 O\n0.134420 0.134420 0.375218 O\n0.728186 0.224394 0.343892 O\n0.224394 0.728186 0.343892 O\n0.062294 0.062294 0.152039 O\n0.563313 0.563313 0.165988 O\n0.896474 0.896474 0.156709 O\n0.400585 0.400585 0.160874 O\n0.958212 0.486999 0.133946 O\n0.486999 0.958212 0.133946 O\n0.563465 0.029583 0.998465 O\n0.029583 0.563465 0.998465 O\n",
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"density": 3.132094704771693,
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"volume": 753.1021773332877,
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"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
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"energy": -548.28006264,
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"spacegroup": 8
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{
"id": "mp-46",
"created_at": "2022-09-04T14:39:08.433028Z",
"structure_string": "Ti2\n1.0\n1.466907 -2.540757 0.000000\n1.466907 2.540757 0.000000\n0.000000 0.000000 4.657009\nTi\n2\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n",
"nsites": 2,
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"spacegroup": 194
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{
"id": "mp-1226226",
"created_at": "2022-09-04T14:39:08.432487Z",
"structure_string": "Cr1 Re5 B2\n1.0\n1.454698 -4.666202 0.000000\n1.454698 4.666202 0.000000\n0.000000 0.000000 7.212172\nCr Re B\n1 5 2\ndirect\n0.574869 0.425131 0.000000 Cr\n0.868062 0.131938 0.182118 Re\n0.136915 0.863085 0.304293 Re\n0.868062 0.131938 0.817882 Re\n0.136915 0.863085 0.695707 Re\n0.427197 0.572803 0.500000 Re\n0.244777 0.755223 0.000000 B\n0.743204 0.256796 0.500000 B\n",
"nsites": 8,
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"elements": [
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"formula_full": "Cr1 Re5 B2",
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{
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"created_at": "2022-09-04T14:39:08.431814Z",
"structure_string": "Tm2 B4 C4\n1.0\n3.785515 0.000000 0.000000\n0.000000 3.785515 0.000000\n0.000000 0.000000 6.994807\nTm B C\n2 4 4\ndirect\n0.000000 0.000000 0.750000 Tm\n0.000000 0.000000 0.250000 Tm\n0.215161 0.500000 0.000000 B\n0.784839 0.500000 0.000000 B\n0.500000 0.215161 0.500000 B\n0.500000 0.784839 0.500000 B\n0.500000 0.188006 0.000000 C\n0.500000 0.811994 0.000000 C\n0.811994 0.500000 0.500000 C\n0.188006 0.500000 0.500000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-C-Tm",
"density": 7.1094796931575095,
"density_atomic": 0.09976410739534247,
"volume": 100.23645037360254,
"volume_molar": 6.036380134325891,
"formula_full": "Tm2 B4 C4",
"formula_reduced": "Tm(BC)2",
"formula_anonymous": "AB2C2",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -75.45569685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.656000Z",
"spacegroup": 131
},
{
"id": "mp-2139",
"created_at": "2022-09-04T14:39:08.430242Z",
"structure_string": "Ba8 Ge16\n1.0\n6.877045 0.000000 0.000000\n0.000000 9.269929 0.000000\n0.000000 0.000000 11.729169\nBa Ge\n8 16\ndirect\n0.250000 0.847479 0.906709 Ba\n0.750000 0.152521 0.093291 Ba\n0.250000 0.347479 0.593291 Ba\n0.750000 0.652521 0.406709 Ba\n0.250000 0.014300 0.309398 Ba\n0.750000 0.985700 0.690602 Ba\n0.250000 0.514300 0.190602 Ba\n0.750000 0.485700 0.809398 Ba\n0.562521 0.808024 0.149691 Ge\n0.062521 0.191976 0.850309 Ge\n0.937479 0.308024 0.350309 Ge\n0.437479 0.691976 0.649691 Ge\n0.437479 0.191976 0.850309 Ge\n0.937479 0.808024 0.149691 Ge\n0.062521 0.691976 0.649691 Ge\n0.562521 0.308024 0.350309 Ge\n0.750000 0.076889 0.407155 Ge\n0.250000 0.923111 0.592845 Ge\n0.750000 0.576889 0.092845 Ge\n0.250000 0.423111 0.907155 Ge\n0.750000 0.304893 0.540671 Ge\n0.250000 0.695107 0.459329 Ge\n0.750000 0.804893 0.959329 Ge\n0.250000 0.195107 0.040671 Ge\n",
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"elements": [
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],
"chemical_system": "Ba-Ge",
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"density_atomic": 0.03209709471964431,
"volume": 747.7312264437235,
"volume_molar": 18.76226123454807,
"formula_full": "Ba8 Ge16",
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"energy_uncorrected": -102.04640115,
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"updated_at": "2021-11-28T01:34:40.978000Z",
"spacegroup": 62
}
]
}