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{
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"results": [
{
"id": "mp-766084",
"created_at": "2022-09-04T14:41:10.809518Z",
"structure_string": "Li7 Nb12 O24\n1.0\n5.146907 0.000000 0.000000\n0.000461 8.925515 0.000000\n-2.552982 -1.487618 10.617029\nLi Nb O\n7 12 24\ndirect\n0.746758 0.583310 0.999841 Li\n0.253242 0.416690 0.000159 Li\n0.000270 0.333598 0.500529 Li\n0.000000 0.000000 0.500000 Li\n0.253219 0.083362 0.000132 Li\n0.746781 0.916638 0.999868 Li\n0.999730 0.666402 0.499471 Li\n0.039798 0.454245 0.247445 Nb\n0.960202 0.545755 0.752555 Nb\n0.547963 0.292153 0.252977 Nb\n0.462051 0.371915 0.746535 Nb\n0.039851 0.128247 0.247440 Nb\n0.951393 0.208606 0.752395 Nb\n0.538081 0.956413 0.253482 Nb\n0.461919 0.043587 0.746518 Nb\n0.048607 0.791394 0.247605 Nb\n0.960149 0.871753 0.752560 Nb\n0.537949 0.628085 0.253465 Nb\n0.452037 0.707847 0.747023 Nb\n0.358000 0.555369 0.868190 O\n0.777475 0.480038 0.370606 O\n0.222525 0.519962 0.629394 O\n0.642000 0.444631 0.131810 O\n0.855738 0.400237 0.871234 O\n0.747486 0.357052 0.635244 O\n0.161275 0.271460 0.128614 O\n0.258027 0.310865 0.365216 O\n0.343166 0.228097 0.868014 O\n0.219556 0.188408 0.629777 O\n0.777479 0.143567 0.370596 O\n0.641958 0.099305 0.131779 O\n0.855621 0.056882 0.871280 O\n0.252533 0.978723 0.364767 O\n0.144379 0.943118 0.128720 O\n0.747467 0.021277 0.635233 O\n0.358042 0.900695 0.868221 O\n0.656834 0.771903 0.131986 O\n0.780444 0.811592 0.370223 O\n0.222521 0.856433 0.629404 O\n0.838725 0.728540 0.871386 O\n0.741973 0.689135 0.634784 O\n0.252514 0.642948 0.364756 O\n0.144262 0.599763 0.128766 O\n",
"nsites": 43,
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"elements": [
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"Nb",
"O"
],
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"density": 5.268450187795859,
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"volume": 487.7335254511321,
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"formula_full": "Li7 Nb12 O24",
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"formula_anonymous": "A7B12C24",
"energy": -370.27161626,
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"updated_at": "2021-11-28T01:35:08.469000Z",
"spacegroup": 2
},
{
"id": "mp-28743",
"created_at": "2022-09-04T14:41:10.974656Z",
"structure_string": "K8 Cu16 Te22\n1.0\n3.422344 12.186971 0.000000\n-3.422344 12.186971 0.000000\n0.000000 10.513561 15.354185\nK Cu Te\n8 16 22\ndirect\n0.249956 0.249956 0.087993 K\n0.750044 0.750044 0.912007 K\n0.145876 0.145876 0.472814 K\n0.854124 0.854124 0.527186 K\n0.625559 0.625559 0.332016 K\n0.374441 0.374441 0.667984 K\n0.436245 0.436245 0.222502 K\n0.563755 0.563755 0.777498 K\n0.935887 0.320228 0.882180 Cu\n0.679772 0.064113 0.117820 Cu\n0.064113 0.679772 0.117820 Cu\n0.320228 0.935887 0.882180 Cu\n0.728649 0.113887 0.942424 Cu\n0.886113 0.271351 0.057576 Cu\n0.271351 0.886113 0.057576 Cu\n0.113887 0.728649 0.942424 Cu\n0.393902 0.014244 0.612289 Cu\n0.985756 0.606098 0.387711 Cu\n0.606098 0.985756 0.387711 Cu\n0.014244 0.393902 0.612289 Cu\n0.803733 0.210635 0.663538 Cu\n0.789365 0.196267 0.336462 Cu\n0.210635 0.803733 0.663538 Cu\n0.196267 0.789365 0.336462 Cu\n0.187494 0.187494 0.943235 Te\n0.812506 0.812506 0.056765 Te\n0.042580 0.042580 0.405397 Te\n0.957420 0.957420 0.594603 Te\n0.516861 0.937239 0.726349 Te\n0.062761 0.483139 0.273651 Te\n0.483139 0.062761 0.273651 Te\n0.937239 0.516861 0.726349 Te\n0.301227 0.301227 0.468154 Te\n0.698773 0.698773 0.531846 Te\n0.432086 0.432086 0.438076 Te\n0.567914 0.567914 0.561924 Te\n0.615371 0.197445 0.819145 Te\n0.802555 0.384629 0.180855 Te\n0.384629 0.802555 0.180855 Te\n0.197445 0.615371 0.819145 Te\n0.567111 0.567111 0.980963 Te\n0.432889 0.432889 0.019037 Te\n0.909706 0.909706 0.311389 Te\n0.090294 0.090294 0.688611 Te\n0.963907 0.963907 0.124912 Te\n0.036093 0.036093 0.875088 Te\n",
"nsites": 46,
"nelements": 3,
"elements": [
"K",
"Cu",
"Te"
],
"chemical_system": "Cu-K-Te",
"density": 5.363265198660833,
"density_atomic": 0.03591547614247694,
"volume": 1280.7849133759964,
"volume_molar": 16.767537025292732,
"formula_full": "K8 Cu16 Te22",
"formula_reduced": "K4Cu8Te11",
"formula_anonymous": "A4B8C11",
"energy": -169.24718729,
"energy_per_atom": -3.679286680217391,
"energy_above_hull": null,
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"total_magnetization": 4.2e-05,
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"updated_at": "2021-11-28T01:35:15.446000Z",
"spacegroup": 12
},
{
"id": "mp-13861",
"created_at": "2022-09-04T14:41:11.014852Z",
"structure_string": "Hf2 B8 Ir6\n1.0\n3.810615 -6.600178 0.000000\n3.810615 6.600178 0.000000\n0.000000 0.000000 3.525772\nHf B Ir\n2 8 6\ndirect\n0.333333 0.666667 0.250000 Hf\n0.666667 0.333333 0.750000 Hf\n0.050735 0.602080 0.750000 B\n0.551344 0.949265 0.750000 B\n0.397920 0.448656 0.750000 B\n0.949265 0.397920 0.250000 B\n0.448656 0.050735 0.250000 B\n0.602080 0.551344 0.250000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.256524 0.924567 0.750000 Ir\n0.668044 0.743476 0.750000 Ir\n0.075433 0.331956 0.750000 Ir\n0.743476 0.075433 0.250000 Ir\n0.331956 0.256524 0.250000 Ir\n0.924567 0.668044 0.250000 Ir\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"B",
"Ir"
],
"chemical_system": "B-Hf-Ir",
"density": 14.95052766654413,
"density_atomic": 0.09021630624354612,
"volume": 177.3515306291384,
"volume_molar": 6.675224259063268,
"formula_full": "Hf2 B8 Ir6",
"formula_reduced": "HfB4Ir3",
"formula_anonymous": "AB3C4",
"energy": -134.89992034,
"energy_per_atom": -8.43124502125,
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"decomposes_to": null,
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"energy_uncorrected": -134.89992034,
"band_gap": 0.0,
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"total_magnetization": 0.0001979,
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"updated_at": "2021-11-28T01:35:15.341000Z",
"spacegroup": 176
},
{
"id": "mp-1246127",
"created_at": "2022-09-04T14:41:11.410014Z",
"structure_string": "Ca6 Ir4 N8\n1.0\n7.068688 -0.241270 -0.012318\n-5.603547 7.160658 0.000000\n-0.097207 -0.076069 5.339749\nCa Ir N\n6 4 8\ndirect\n0.238717 0.960025 0.053285 Ca\n0.761283 0.721308 0.446715 Ca\n0.761283 0.039975 0.946715 Ca\n0.238717 0.278692 0.553285 Ca\n0.000000 0.591268 0.750000 Ca\n0.000000 0.408732 0.250000 Ca\n0.527438 0.150304 0.584633 Ir\n0.472562 0.622867 0.915367 Ir\n0.472562 0.849696 0.415367 Ir\n0.527438 0.377133 0.084633 Ir\n0.200935 0.916342 0.529414 N\n0.799065 0.715406 0.970586 N\n0.799065 0.083658 0.470586 N\n0.200935 0.284594 0.029414 N\n0.680649 0.268290 0.933940 N\n0.319351 0.587641 0.566060 N\n0.319351 0.731710 0.066060 N\n0.680649 0.412359 0.433940 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Ir",
"N"
],
"chemical_system": "Ca-Ir-N",
"density": 7.079027770876308,
"density_atomic": 0.06842904825478786,
"volume": 263.04618373441383,
"volume_molar": 8.800561915719237,
"formula_full": "Ca6 Ir4 N8",
"formula_reduced": "Ca3(IrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -122.21449274,
"energy_per_atom": -6.789694041111111,
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"updated_at": "2021-11-28T01:35:13.598000Z",
"spacegroup": 15
},
{
"id": "mp-1032501",
"created_at": "2022-09-04T14:41:10.714893Z",
"structure_string": "Rb1 Mg6 Mn1 O8\n1.0\n9.072352 0.000000 0.000000\n0.000000 4.461559 0.000000\n0.000000 0.000000 4.461559\nRb Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269063 -0.000000 0.500000 Mg\n0.730937 0.000000 0.500000 Mg\n0.269063 0.500000 0.000000 Mg\n0.730937 0.500000 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Mn\n0.257520 -0.000000 -0.000000 O\n0.742480 0.000000 0.000000 O\n0.281395 0.500000 0.500000 O\n0.718605 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Rb",
"density": 3.8088912125331786,
"density_atomic": 0.08859858982062979,
"volume": 180.58978176054976,
"volume_molar": 6.797106784873196,
"formula_full": "Rb1 Mg6 Mn1 O8",
"formula_reduced": "RbMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -97.51708373,
"energy_per_atom": -6.094817733125,
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"updated_at": "2021-11-28T01:35:17.701000Z",
"spacegroup": 123
},
{
"id": "mp-1120748",
"created_at": "2022-09-04T14:41:11.411424Z",
"structure_string": "Te2 Mo2\n1.0\n4.384506 0.000000 0.000000\n-2.192253 3.797094 0.000000\n0.000000 0.000000 5.209264\nTe Mo\n2 2\ndirect\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n0.000000 0.000000 0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mo-Te",
"density": 8.560240273299856,
"density_atomic": 0.04612236904629822,
"volume": 86.72581401845923,
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"formula_full": "Te2 Mo2",
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"energy": -27.872654800000003,
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"spacegroup": 194
},
{
"id": "mp-1182697",
"created_at": "2022-09-04T14:41:11.272891Z",
"structure_string": "Ba12 Zn12 O60\n1.0\n7.922173 0.000000 0.000000\n0.000000 11.482620 0.000000\n0.000000 0.000000 18.555641\nBa Zn O\n12 12 60\ndirect\n0.650136 0.011138 0.453805 Ba\n0.150136 0.988862 0.546195 Ba\n0.150136 0.488862 0.953805 Ba\n0.650136 0.511138 0.046195 Ba\n0.557061 0.992450 0.218765 Ba\n0.057061 0.007550 0.781235 Ba\n0.057061 0.507550 0.718765 Ba\n0.557061 0.492450 0.281235 Ba\n0.562542 0.991119 0.871043 Ba\n0.062542 0.008881 0.128957 Ba\n0.062542 0.508881 0.371043 Ba\n0.562542 0.491119 0.628957 Ba\n0.811014 0.728328 0.224820 Zn\n0.311014 0.271672 0.775180 Zn\n0.311014 0.771672 0.724820 Zn\n0.811014 0.228328 0.275180 Zn\n0.904654 0.737279 0.896877 Zn\n0.404654 0.262721 0.103123 Zn\n0.404654 0.762721 0.396877 Zn\n0.904654 0.237279 0.603123 Zn\n0.854165 0.729942 0.568090 Zn\n0.354165 0.270058 0.431910 Zn\n0.354165 0.770058 0.068090 Zn\n0.854165 0.229942 0.931910 Zn\n0.197275 0.546733 0.207105 O\n0.697275 0.453267 0.792895 O\n0.697275 0.953267 0.707105 O\n0.197275 0.046733 0.292895 O\n0.514570 0.560609 0.878057 O\n0.014570 0.439391 0.121943 O\n0.014570 0.939391 0.378057 O\n0.514570 0.060609 0.621943 O\n0.188863 0.506286 0.543124 O\n0.688863 0.493714 0.456876 O\n0.688863 0.993714 0.043124 O\n0.188863 0.006286 0.956876 O\n0.109069 0.601432 0.163160 O\n0.609069 0.398568 0.836840 O\n0.609069 0.898568 0.663160 O\n0.109069 0.101432 0.336840 O\n0.024892 0.622472 0.843895 O\n0.524892 0.377528 0.156105 O\n0.524892 0.877528 0.343895 O\n0.024892 0.122472 0.656105 O\n0.106058 0.597590 0.514183 O\n0.606058 0.402410 0.485817 O\n0.606058 0.902410 0.014183 O\n0.106058 0.097590 0.985817 O\n0.673858 0.627487 0.171185 O\n0.173858 0.372513 0.828815 O\n0.173858 0.872513 0.671185 O\n0.673858 0.127487 0.328815 O\n0.601977 0.614702 0.834262 O\n0.101977 0.385298 0.165738 O\n0.101977 0.885298 0.334262 O\n0.601977 0.114702 0.665738 O\n0.657085 0.597446 0.488516 O\n0.157085 0.402554 0.511484 O\n0.157085 0.902554 0.988516 O\n0.657085 0.097446 0.011484 O\n0.836622 0.632747 0.303312 O\n0.336622 0.367253 0.696688 O\n0.336622 0.867253 0.803312 O\n0.836622 0.132747 0.196688 O\n0.885698 0.636119 0.973641 O\n0.385698 0.363881 0.026359 O\n0.385698 0.863881 0.473641 O\n0.885698 0.136119 0.526359 O\n0.828935 0.627648 0.639528 O\n0.328935 0.372352 0.360472 O\n0.328935 0.872352 0.139528 O\n0.828935 0.127648 0.860472 O\n0.845451 0.875829 0.194921 O\n0.345451 0.124171 0.805079 O\n0.345451 0.624171 0.694921 O\n0.845451 0.375829 0.305079 O\n0.844698 0.873440 0.855482 O\n0.344698 0.126560 0.144518 O\n0.344698 0.626560 0.355482 O\n0.844698 0.373440 0.644518 O\n0.870225 0.859047 0.515677 O\n0.370225 0.140953 0.484323 O\n0.370225 0.640953 0.015677 O\n0.870225 0.359047 0.984323 O\n",
"nsites": 84,
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"elements": [
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"density": 3.3376867031148594,
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"volume": 1687.9566011233069,
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"formula_full": "Ba12 Zn12 O60",
"formula_reduced": "BaZnO5",
"formula_anonymous": "ABC5",
"energy": -401.93448218,
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"spacegroup": 33
},
{
"id": "mp-864608",
"created_at": "2022-09-04T14:41:11.275045Z",
"structure_string": "Np1 Ga1 Rh2\n1.0\n0.000000 3.237051 3.237051\n3.237051 0.000000 3.237051\n3.237051 3.237051 0.000000\nNp Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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],
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"density": 12.545649697508798,
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"volume": 67.8388724762309,
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"formula_full": "Np1 Ga1 Rh2",
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"spacegroup": 225
},
{
"id": "mp-972042",
"created_at": "2022-09-04T14:41:11.286713Z",
"structure_string": "Zn6 Cu2\n1.0\n2.711234 -4.695995 0.000000\n2.711234 4.695995 0.000000\n0.000000 0.000000 4.318859\nZn Cu\n6 2\ndirect\n0.169189 0.338378 0.250000 Zn\n0.661622 0.830811 0.250000 Zn\n0.169189 0.830811 0.250000 Zn\n0.830811 0.661622 0.750000 Zn\n0.338378 0.169189 0.750000 Zn\n0.830811 0.169189 0.750000 Zn\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n",
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"formula_full": "Zn6 Cu2",
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}