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{
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"results": [
{
"id": "mp-1234267",
"created_at": "2022-09-04T14:42:19.835131Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.144701 1.027982 -0.730099\n1.080447 6.487531 -0.740746\n-1.087552 -1.038941 8.812912\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.893623 0.843055 0.366194 Ca\n0.476653 0.447835 0.725047 La\n0.080922 0.134622 0.186617 La\n0.939718 0.408119 0.595987 Co\n0.537002 0.037006 0.964801 Co\n0.974221 0.535668 0.997877 Sb\n0.435737 0.930946 0.519020 Sb\n0.529879 0.457901 0.256387 Pb\n0.960966 0.948893 0.751006 Pb\n0.724414 0.097324 0.181605 O\n0.107904 0.514778 0.809484 O\n0.501385 0.079110 0.742276 O\n0.875475 0.526979 0.201811 O\n0.254268 0.758075 0.558300 O\n0.664241 0.723840 0.909361 O\n0.759874 0.198294 0.567863 O\n0.277853 0.284129 0.059811 O\n0.173243 0.234800 0.470168 O\n0.822074 0.298202 0.916077 O\n0.779592 0.707848 0.552878 O\n0.135717 0.749243 0.134095 O\n",
"nsites": 21,
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"elements": [
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"O"
],
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"density": 6.4054122551112,
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"volume": 333.29660473360195,
"volume_molar": 9.55790032636111,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.98824906000002,
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"spacegroup": 1
},
{
"id": "mp-1211154",
"created_at": "2022-09-04T14:42:21.522773Z",
"structure_string": "Na6 Ca8 Ti2 Si8 O32 F4\n1.0\n5.689929 0.000000 0.000000\n0.000000 7.458434 0.000000\n0.000000 0.007251 18.819196\nNa Ca Ti Si O F\n6 8 2 8 32 4\ndirect\n0.348845 0.623102 0.249298 Na\n0.848845 0.376898 0.750702 Na\n0.847600 0.858760 0.245956 Na\n0.347600 0.141240 0.754044 Na\n0.340707 0.612300 0.752912 Na\n0.840707 0.387700 0.247088 Na\n0.182907 0.877026 0.552180 Ca\n0.682907 0.122974 0.447820 Ca\n0.000449 0.627914 0.061728 Ca\n0.500449 0.372086 0.938272 Ca\n0.199195 0.373913 0.565549 Ca\n0.699195 0.626087 0.434451 Ca\n0.500482 0.876077 0.939999 Ca\n0.000482 0.123923 0.060001 Ca\n0.310862 0.123103 0.236486 Ti\n0.810862 0.876897 0.763514 Ti\n0.495160 0.408707 0.108578 Si\n0.995160 0.591293 0.891422 Si\n0.199843 0.840463 0.387776 Si\n0.699843 0.159537 0.612224 Si\n0.202202 0.407702 0.391334 Si\n0.702202 0.592298 0.608666 Si\n0.495823 0.840766 0.110361 Si\n0.995823 0.159234 0.889639 Si\n0.488200 0.935784 0.188816 O\n0.988200 0.064216 0.811184 O\n0.739076 0.881806 0.067957 O\n0.239076 0.118194 0.932043 O\n0.737547 0.369106 0.065389 O\n0.237547 0.630894 0.934611 O\n0.485452 0.310182 0.186276 O\n0.985452 0.689818 0.813724 O\n0.077467 0.860526 0.679531 O\n0.577467 0.139474 0.320469 O\n0.222213 0.937039 0.309538 O\n0.722213 0.062961 0.690462 O\n0.492598 0.624164 0.130280 O\n0.992598 0.375836 0.869720 O\n0.242760 0.308772 0.313290 O\n0.742760 0.691228 0.686710 O\n0.446234 0.641058 0.575793 O\n0.946234 0.358942 0.424207 O\n0.045235 0.127934 0.190760 O\n0.545235 0.872066 0.809240 O\n0.269881 0.370164 0.057275 O\n0.769881 0.629836 0.942725 O\n0.953416 0.885948 0.427979 O\n0.453416 0.114052 0.572021 O\n0.413753 0.377536 0.448182 O\n0.913753 0.622464 0.551818 O\n0.419855 0.875248 0.441100 O\n0.919855 0.124752 0.558900 O\n0.197122 0.622742 0.367720 O\n0.697122 0.377258 0.632280 O\n0.270622 0.881732 0.059774 O\n0.770622 0.118268 0.940226 O\n0.689022 0.626069 0.313816 F\n0.189022 0.373931 0.686184 F\n0.006472 0.621484 0.183541 F\n0.506472 0.378516 0.816459 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.84215501184557,
"density_atomic": 0.07512693772239393,
"volume": 798.6482854087519,
"volume_molar": 8.015953987440264,
"formula_full": "Na6 Ca8 Ti2 Si8 O32 F4",
"formula_reduced": "Na3Ca4TiSi4(O8F)2",
"formula_anonymous": "AB2C3D4E4F16",
"energy": -433.7820096,
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"updated_at": "2021-11-28T01:35:44.843000Z",
"spacegroup": 4
},
{
"id": "mp-1235148",
"created_at": "2022-09-04T14:42:22.152417Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.362717 3.195444 -2.144940\n4.342200 -3.149626 -2.119623\n0.406456 0.033722 -8.230922\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.514515 0.487581 0.506343 K\n0.784008 0.248328 0.985238 Li\n0.013376 0.523873 0.994717 Ni\n0.479402 0.999952 0.984085 Ni\n0.711582 0.696745 0.790194 H\n0.285100 0.294022 0.235115 H\n0.431309 0.495019 0.042999 H\n0.925370 0.904245 0.285686 Se\n0.102620 0.092294 0.681076 Se\n0.791922 0.777873 0.507538 O\n0.140981 0.166512 0.451228 O\n0.254792 0.801511 0.230476 O\n0.807958 0.237914 0.226732 O\n0.762499 0.183076 0.780302 O\n0.198016 0.755169 0.759805 O\n0.669272 0.652830 0.925392 O\n0.341830 0.349979 0.094235 O\n0.823863 0.815241 0.155349 O\n0.166490 0.198934 0.894491 O\n",
"nsites": 19,
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"elements": [
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"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.626173209252408,
"density_atomic": 0.08566062979717884,
"volume": 221.80551374635994,
"volume_molar": 7.030231711182602,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.43553972,
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"spacegroup": 1
},
{
"id": "mp-1193859",
"created_at": "2022-09-04T14:42:23.933111Z",
"structure_string": "Na2 Fe2 H8 S2 O12 F2\n1.0\n-5.383463 -0.004822 2.276802\n-0.036256 -0.005736 -7.304304\n-0.009063 -7.476178 -0.005596\nNa Fe H S O F\n2 2 8 2 12 2\ndirect\n0.866075 0.294326 0.750249 Na\n0.133917 0.705604 0.249693 Na\n0.499848 0.500061 0.000345 Fe\n0.499842 0.500042 0.499830 Fe\n0.807058 0.877746 0.092325 H\n0.191678 0.122037 0.590906 H\n0.193016 0.122290 0.907673 H\n0.808260 0.877872 0.409076 H\n0.935018 0.807628 0.568969 H\n0.066375 0.191831 0.068207 H\n0.064995 0.192338 0.430988 H\n0.933809 0.808321 0.931786 H\n0.346664 0.809302 0.750969 S\n0.653286 0.190744 0.249032 S\n0.158285 0.907582 0.750349 O\n0.841721 0.092459 0.249584 O\n0.599252 0.960278 0.750442 O\n0.400707 0.039689 0.249452 O\n0.295509 0.679518 0.588808 O\n0.705127 0.319758 0.085731 O\n0.704404 0.320446 0.411251 O\n0.294890 0.680281 0.914214 O\n0.839077 0.763574 0.045008 O\n0.159488 0.236347 0.543966 O\n0.160936 0.236458 0.954922 O\n0.840418 0.763552 0.456045 O\n0.615987 0.469250 0.749917 F\n0.384357 0.530666 0.250262 F\n",
"nsites": 28,
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"elements": [
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"Fe",
"H",
"S",
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"F"
],
"chemical_system": "F-Fe-H-Na-O-S",
"density": 2.5920164900833997,
"density_atomic": 0.09504471797368251,
"volume": 294.5981701766224,
"volume_molar": 6.336113030150193,
"formula_full": "Na2 Fe2 H8 S2 O12 F2",
"formula_reduced": "NaFeH4SO6F",
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"energy": -168.01446049,
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"updated_at": "2021-11-28T01:35:47.538000Z",
"spacegroup": 11
},
{
"id": "mp-1249679",
"created_at": "2022-09-04T14:42:26.898830Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.324676 0.026236 0.019115\n-3.140259 5.369746 0.024639\n-0.044644 -0.136071 30.876813\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.344801 0.645730 0.039547 Ba\n0.318450 0.657901 0.713212 Ba\n0.329168 0.650310 0.393154 Ba\n0.663363 0.350394 0.547917 Ba\n0.673501 0.372922 0.878006 Ba\n0.693168 0.323783 0.217353 Ba\n0.386415 0.636235 0.272428 Yb\n0.392984 0.760226 0.924197 Yb\n0.339525 0.678062 0.601368 Yb\n0.686911 0.325422 0.105424 Yb\n0.662648 0.329751 0.439393 Yb\n0.663177 0.337940 0.767636 Yb\n0.138841 0.814188 0.809952 Al\n0.132119 0.799987 0.484792 Al\n0.004040 0.994246 0.067654 Al\n0.185399 0.325437 0.481647 Al\n0.322734 0.203507 0.644830 Al\n0.334328 0.168838 0.316542 Al\n0.339134 0.183931 0.975809 Al\n0.849386 0.667681 0.317326 Al\n0.856625 0.681423 0.645148 Al\n0.854549 0.685864 0.974995 Al\n0.824977 0.134014 0.314705 Al\n0.795701 0.135249 0.645044 Al\n0.829972 0.160422 0.978364 Al\n0.161689 0.797227 0.147071 Si\n0.036837 0.021404 0.231251 Si\n0.986858 0.983416 0.402859 Si\n0.978619 0.997445 0.564801 Si\n0.976860 0.997135 0.732453 Si\n0.990631 0.012862 0.892902 Si\n0.185755 0.348230 0.809042 Si\n0.219696 0.338541 0.147311 Si\n0.638391 0.873170 0.806711 Si\n0.657059 0.868347 0.477929 Si\n0.630879 0.835075 0.141282 Si\n0.048045 0.010253 0.173483 N\n0.252792 0.056650 0.919121 N\n0.285366 0.219131 0.259002 N\n0.236236 0.245273 0.586677 N\n0.530727 0.533827 0.654328 N\n0.519379 0.522941 0.971260 N\n0.529846 0.535540 0.157567 N\n0.499624 0.552952 0.816042 N\n0.516688 0.552670 0.481661 N\n0.746360 0.992290 0.423294 N\n0.728739 0.960618 0.092124 N\n0.728169 0.987051 0.754295 N\n0.464842 0.970405 0.158497 N\n0.464520 0.984886 0.489025 N\n0.465116 0.999174 0.821665 N\n0.023733 0.776239 0.919009 N\n0.821920 0.752941 0.259076 N\n0.009817 0.763138 0.588462 N\n0.046854 0.479423 0.157100 N\n0.008607 0.475241 0.815026 N\n0.997181 0.466716 0.486841 N\n0.807672 0.086751 0.919820 N\n0.771271 0.983680 0.257559 N\n0.745842 0.017220 0.588098 N\n0.992119 0.016189 0.834783 N\n0.016672 0.014297 0.006474 N\n0.006477 0.996839 0.343515 N\n0.972351 0.985317 0.505404 N\n0.002100 0.015746 0.675614 N\n0.055347 0.765398 0.095722 O\n0.989388 0.730898 0.417565 O\n0.007349 0.767869 0.753306 O\n0.982695 0.470757 0.312270 O\n0.962618 0.462279 0.655673 O\n0.953353 0.476673 0.994583 O\n0.249012 0.261455 0.095690 O\n0.241443 0.217314 0.422563 O\n0.220575 0.242771 0.757745 O\n0.502679 0.010092 0.324524 O\n0.472515 0.024738 0.655188 O\n0.506514 0.027985 0.990437 O\n0.532259 0.492056 0.331052 O\n",
"nsites": 78,
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"elements": [
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"Si",
"N",
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],
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"density": 4.953893808296679,
"density_atomic": 0.07419998519537067,
"volume": 1051.2131477469136,
"volume_molar": 8.116094287813578,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
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"energy": -573.0021335,
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"updated_at": "2021-11-28T01:35:51.452000Z",
"spacegroup": 1
},
{
"id": "mp-723065",
"created_at": "2022-09-04T14:42:37.806421Z",
"structure_string": "H4 C4 S6 N4 O12 F12\n1.0\n2.817751 4.599815 0.000000\n-2.817751 4.599815 0.000000\n0.000000 1.884697 21.183218\nH C S N O F\n4 4 6 4 12 12\ndirect\n0.932710 0.428820 0.798834 H\n0.571180 0.067290 0.701166 H\n0.067290 0.571180 0.201166 H\n0.428820 0.932710 0.298834 H\n0.678334 0.232753 0.928195 C\n0.767247 0.321666 0.571805 C\n0.321666 0.767247 0.071805 C\n0.232753 0.678334 0.428195 C\n0.887480 0.063435 0.854644 S\n0.936565 0.112520 0.645356 S\n0.112520 0.936565 0.145356 S\n0.063435 0.887480 0.354644 S\n0.557264 0.442736 0.750000 S\n0.442736 0.557264 0.250000 S\n0.804161 0.333412 0.802865 N\n0.666588 0.195839 0.697135 N\n0.195839 0.666588 0.197135 N\n0.333412 0.804161 0.302865 N\n0.172907 0.966847 0.868541 O\n0.033153 0.827093 0.631459 O\n0.827093 0.033153 0.131459 O\n0.966847 0.172907 0.368541 O\n0.775888 0.887133 0.834926 O\n0.112867 0.224112 0.665074 O\n0.224112 0.112867 0.165074 O\n0.887133 0.775888 0.334926 O\n0.311701 0.438808 0.779421 O\n0.561192 0.688299 0.720579 O\n0.688299 0.561192 0.220579 O\n0.438808 0.311701 0.279421 O\n0.750845 0.427118 0.944587 F\n0.572882 0.249155 0.555413 F\n0.249155 0.572882 0.055413 F\n0.427118 0.750845 0.444587 F\n0.740483 0.031969 0.974658 F\n0.968031 0.259517 0.525342 F\n0.259517 0.968031 0.025342 F\n0.031969 0.740483 0.474658 F\n0.404245 0.351775 0.918970 F\n0.648225 0.595755 0.581030 F\n0.595755 0.648225 0.081030 F\n0.351775 0.404245 0.418970 F\n",
"nsites": 42,
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"formula_full": "H4 C4 S6 N4 O12 F12",
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"energy": -248.38230172,
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"spacegroup": 15
},
{
"id": "mp-1236222",
"created_at": "2022-09-04T14:42:43.510791Z",
"structure_string": "Li1 Cu2 B2 H8 Cl2 O8\n1.0\n-0.000007 -0.000023 5.397956\n6.418644 0.000215 -0.000007\n0.000216 6.418310 -0.000019\nLi Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000100 0.000001 0.000006 Li\n0.635118 0.000002 0.500003 Cu\n0.365153 0.499999 0.999996 Cu\n0.500110 0.500001 0.499999 B\n0.499873 0.000000 0.000001 B\n0.759659 0.647552 0.323550 H\n0.759656 0.352451 0.676453 H\n0.316140 0.169564 0.777483 H\n0.316150 0.830429 0.222516 H\n0.240377 0.323536 0.352617 H\n0.240380 0.676464 0.647375 H\n0.683877 0.777709 0.830269 H\n0.683871 0.222293 0.169736 H\n0.149327 0.999999 0.499999 Cl\n0.850731 0.499997 0.999999 Cl\n0.664972 0.069379 0.172164 O\n0.664975 0.930623 0.827842 O\n0.343621 0.555161 0.681820 O\n0.343619 0.444839 0.318173 O\n0.334796 0.172245 0.930439 O\n0.334794 0.827754 0.069559 O\n0.656349 0.681765 0.444886 O\n0.656352 0.318238 0.555112 O\n",
"nsites": 23,
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"elements": [
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"B",
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"O"
],
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"density": 2.707741478200918,
"density_atomic": 0.10342714057806494,
"volume": 222.37876703784548,
"volume_molar": 5.822592335378929,
"formula_full": "Li1 Cu2 B2 H8 Cl2 O8",
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],
"chemical_system": "Cr-Fe-Li-O-P-Sn",
"density": 3.5227049678472295,
"density_atomic": 0.08046791722230429,
"volume": 497.0925230920816,
"volume_molar": 7.483902862010165,
"formula_full": "Li4 Cr1 Fe3 Sn2 P6 O24",
"formula_reduced": "Li4CrFe3Sn2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -300.0038444,
"energy_per_atom": -7.500096109999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.7488444,
"band_gap": 1.8994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.707000Z",
"spacegroup": 1
}
]
}