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{
"id": "mp-1200853",
"created_at": "2022-09-04T14:44:45.792944Z",
"structure_string": "Er8 Hf4 S20\n1.0\n7.213734 0.000000 0.000000\n0.000000 7.679367 0.000000\n0.000000 0.000000 11.517384\nEr Hf S\n8 4 20\ndirect\n0.523792 0.002756 0.321508 Er\n0.976208 0.497244 0.821508 Er\n0.476208 0.502756 0.678492 Er\n0.023792 0.997244 0.178492 Er\n0.476208 0.997244 0.678492 Er\n0.023792 0.502756 0.178492 Er\n0.523792 0.497244 0.321508 Er\n0.976208 0.002756 0.821508 Er\n0.075440 0.750000 0.494167 Hf\n0.424560 0.750000 0.994167 Hf\n0.924560 0.250000 0.505833 Hf\n0.575440 0.250000 0.005833 Hf\n0.838543 0.536345 0.595364 S\n0.661457 0.963655 0.095364 S\n0.161457 0.036345 0.404636 S\n0.338543 0.463655 0.904636 S\n0.161457 0.463655 0.404636 S\n0.338543 0.036345 0.904636 S\n0.838543 0.963655 0.595364 S\n0.661457 0.536345 0.095364 S\n0.832134 0.750000 0.318908 S\n0.667866 0.750000 0.818908 S\n0.167866 0.250000 0.681092 S\n0.332134 0.250000 0.181092 S\n0.447613 0.750000 0.497215 S\n0.052387 0.750000 0.997215 S\n0.552387 0.250000 0.502785 S\n0.947613 0.250000 0.002785 S\n0.188839 0.750000 0.707466 S\n0.311161 0.750000 0.207466 S\n0.811161 0.250000 0.292534 S\n0.688839 0.250000 0.792534 S\n",
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"Hf",
"S"
],
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"volume": 638.0274944011527,
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"formula_full": "Er8 Hf4 S20",
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"updated_at": "2021-11-28T01:36:43.791000Z",
"spacegroup": 62
},
{
"id": "mp-850401",
"created_at": "2022-09-04T14:44:49.538801Z",
"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.964115 0.000167 0.000013\n0.000170 5.964249 -0.000004\n0.000018 -0.000005 8.586390\nLi Fe O F\n8 4 4 12\ndirect\n0.234609 0.253868 0.372806 Li\n0.253848 0.765378 0.122794 Li\n0.746154 0.234625 0.622795 Li\n0.765395 0.746132 0.872804 Li\n0.258700 0.498794 0.745019 Li\n0.501288 0.258718 0.995029 Li\n0.498710 0.741283 0.495030 Li\n0.741301 0.501201 0.245021 Li\n0.249923 0.982257 0.768528 Fe\n0.750078 0.017741 0.268518 Fe\n0.017935 0.249807 0.018554 Fe\n0.982065 0.750194 0.518559 Fe\n0.027514 0.760423 0.734734 O\n0.239681 0.027517 0.984695 O\n0.760314 0.972483 0.484698 O\n0.972483 0.239574 0.234737 O\n0.014437 0.249376 0.761367 F\n0.249337 0.985612 0.511365 F\n0.750661 0.014387 0.011360 F\n0.985566 0.750623 0.261368 F\n0.246814 0.491860 0.995213 F\n0.491869 0.753232 0.745196 F\n0.508135 0.246766 0.245197 F\n0.753185 0.508146 0.495212 F\n0.237726 0.526136 0.497356 F\n0.473922 0.237818 0.747344 F\n0.526078 0.762175 0.247344 F\n0.762272 0.473873 0.997356 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.10374789653383,
"density_atomic": 0.09167388696587363,
"volume": 305.43048764173415,
"volume_molar": 6.569090674907013,
"formula_full": "Li8 Fe4 O4 F12",
"formula_reduced": "Li2FeOF3",
"formula_anonymous": "ABC2D3",
"energy": -166.92131645,
"energy_per_atom": -5.9614755875,
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"energy_uncorrected": -149.60531645,
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"updated_at": "2021-11-28T01:36:43.922000Z",
"spacegroup": 76
},
{
"id": "mp-1221344",
"created_at": "2022-09-04T14:44:43.286061Z",
"structure_string": "Na8 Zr4 Si24 O60\n1.0\n7.147761 -7.360792 0.000000\n7.147761 7.360792 0.000000\n0.000000 0.000000 14.568128\nNa Zr Si O\n8 4 24 60\ndirect\n0.989092 0.510908 0.750000 Na\n0.510908 0.989092 0.250000 Na\n0.010908 0.489092 0.250000 Na\n0.489092 0.010908 0.750000 Na\n0.247572 0.752428 0.484760 Na\n0.752428 0.247572 0.515240 Na\n0.252428 0.747572 0.984760 Na\n0.747572 0.252428 0.015240 Na\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.992343 0.229861 0.661890 Si\n0.229861 0.992343 0.338110 Si\n0.729861 0.492343 0.161890 Si\n0.492343 0.729861 0.838110 Si\n0.007657 0.770139 0.338110 Si\n0.770139 0.007657 0.661890 Si\n0.270139 0.507657 0.838110 Si\n0.507657 0.270139 0.161890 Si\n0.708694 0.509724 0.376863 Si\n0.509724 0.708694 0.623137 Si\n0.009724 0.208694 0.876863 Si\n0.208694 0.009724 0.123137 Si\n0.291306 0.490276 0.623137 Si\n0.490276 0.291306 0.376863 Si\n0.990276 0.791306 0.123137 Si\n0.791306 0.990276 0.876863 Si\n0.813989 0.715914 0.641688 Si\n0.715914 0.813989 0.358312 Si\n0.215914 0.313989 0.141688 Si\n0.313989 0.215914 0.858312 Si\n0.186011 0.284086 0.358312 Si\n0.284086 0.186011 0.641688 Si\n0.784086 0.686011 0.858312 Si\n0.686011 0.784086 0.141688 Si\n0.664308 0.682394 0.608328 O\n0.682394 0.664308 0.391672 O\n0.182394 0.164308 0.108328 O\n0.164308 0.182394 0.891672 O\n0.335692 0.317606 0.391672 O\n0.317606 0.335692 0.608328 O\n0.817606 0.835692 0.891672 O\n0.835692 0.817606 0.108328 O\n0.991033 0.269350 0.771726 O\n0.269350 0.991033 0.228274 O\n0.769350 0.491033 0.271726 O\n0.491033 0.769350 0.728274 O\n0.008967 0.730650 0.228274 O\n0.730650 0.008967 0.771726 O\n0.230650 0.508967 0.728274 O\n0.508967 0.230650 0.271726 O\n0.829346 0.670654 0.750000 O\n0.670654 0.829346 0.250000 O\n0.170654 0.329346 0.250000 O\n0.329346 0.170654 0.750000 O\n0.921398 0.638602 0.586109 O\n0.638602 0.921398 0.413891 O\n0.138602 0.421398 0.086109 O\n0.421398 0.138602 0.913891 O\n0.078602 0.361398 0.413891 O\n0.361398 0.078602 0.586109 O\n0.861398 0.578602 0.913891 O\n0.578602 0.861398 0.086109 O\n0.566712 0.433288 0.382344 O\n0.433288 0.566712 0.617656 O\n0.933288 0.066712 0.882344 O\n0.066712 0.933288 0.117656 O\n0.030820 0.637132 0.393684 O\n0.637132 0.030820 0.606316 O\n0.137132 0.530820 0.893684 O\n0.530820 0.137132 0.106316 O\n0.969180 0.362868 0.606316 O\n0.362868 0.969180 0.393684 O\n0.862868 0.469180 0.106316 O\n0.469180 0.862868 0.893684 O\n0.874039 0.842897 0.364163 O\n0.842897 0.874039 0.635838 O\n0.342897 0.374039 0.864162 O\n0.374039 0.342897 0.135837 O\n0.125961 0.157103 0.635838 O\n0.157103 0.125961 0.364163 O\n0.657103 0.625961 0.135837 O\n0.625961 0.657103 0.864162 O\n0.130589 0.869411 0.362985 O\n0.869411 0.130589 0.637015 O\n0.369411 0.630589 0.862985 O\n0.630589 0.369411 0.137015 O\n0.810335 0.449350 0.448414 O\n0.449350 0.810335 0.551586 O\n0.949350 0.310335 0.948414 O\n0.310335 0.949350 0.051586 O\n0.189665 0.550650 0.551586 O\n0.550650 0.189665 0.448414 O\n0.050650 0.689665 0.051586 O\n0.689665 0.050650 0.948414 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Na",
"Zr",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Zr",
"density": 2.3645076831541725,
"density_atomic": 0.0626243051956423,
"volume": 1532.9511393394293,
"volume_molar": 9.616299520108766,
"formula_full": "Na8 Zr4 Si24 O60",
"formula_reduced": "Na2Zr(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -780.29768462,
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"updated_at": "2021-11-28T01:36:42.352000Z",
"spacegroup": 64
},
{
"id": "mp-40866",
"created_at": "2022-09-04T14:44:44.774577Z",
"structure_string": "Ca4 La4 Ti4 Mn4 O24\n1.0\n-5.564668 -5.673985 0.029521\n5.525402 0.000000 7.615779\n-5.564668 5.673985 0.029521\nCa La Ti Mn O\n4 4 4 4 24\ndirect\n0.106253 0.250932 0.654742 Ca\n0.606253 0.250932 0.154742 Ca\n0.904742 0.750932 0.856253 Ca\n0.404742 0.750932 0.356253 Ca\n0.600987 0.250028 0.640605 La\n0.100987 0.250028 0.140605 La\n0.390605 0.750028 0.850987 La\n0.890605 0.750028 0.350987 La\n0.249310 0.001188 0.750740 Ti\n0.749310 0.001188 0.250740 Ti\n0.000740 0.501188 0.999310 Ti\n0.500740 0.501188 0.499310 Ti\n0.499282 0.499297 0.999888 Mn\n0.249888 0.999297 0.249282 Mn\n0.999282 0.499297 0.499888 Mn\n0.749888 0.999297 0.749282 Mn\n0.572399 0.745367 0.095846 O\n0.072399 0.745367 0.595846 O\n0.845846 0.245367 0.822399 O\n0.345846 0.245367 0.322399 O\n0.026301 0.040478 0.809860 O\n0.526301 0.040478 0.309860 O\n0.059860 0.540478 0.776301 O\n0.559860 0.540478 0.276301 O\n0.219261 0.458091 0.016909 O\n0.719261 0.458091 0.516909 O\n0.266909 0.958091 0.969261 O\n0.766909 0.958091 0.469261 O\n0.229207 0.044042 0.532953 O\n0.729207 0.044042 0.032953 O\n0.282953 0.544042 0.479207 O\n0.782953 0.544042 0.979207 O\n0.436990 0.456389 0.720303 O\n0.936990 0.456389 0.220303 O\n0.470303 0.956389 0.686990 O\n0.970303 0.956389 0.186990 O\n0.659109 0.754187 0.679055 O\n0.159109 0.754187 0.179055 O\n0.929055 0.254187 0.409109 O\n0.429055 0.254187 0.909109 O\n",
"nsites": 40,
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"elements": [
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"Mn",
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],
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"density": 5.1977281967197735,
"density_atomic": 0.08285521629068901,
"volume": 482.7698458919486,
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"formula_full": "Ca4 La4 Ti4 Mn4 O24",
"formula_reduced": "CaLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -345.19600355,
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"updated_at": "2021-11-28T01:36:45.924000Z",
"spacegroup": 7
},
{
"id": "mp-1195449",
"created_at": "2022-09-04T14:44:48.008187Z",
"structure_string": "Rb14 Nd22 Te24 Br32 O72\n1.0\n-16.314767 0.000000 0.000000\n-0.000000 16.314767 0.000000\n8.157384 -8.157384 -13.453297\nRb Nd Te Br O\n14 22 24 32 72\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.382393 0.117607 -0.000000 Rb\n0.617607 0.882393 -0.000000 Rb\n0.117607 0.617607 1.000000 Rb\n0.882393 0.382393 0.000000 Rb\n0.377089 0.630666 0.000000 Rb\n0.622911 0.369334 1.000000 Rb\n0.122911 0.130666 0.000000 Rb\n0.877089 0.869334 1.000000 Rb\n0.369334 0.377089 1.000000 Rb\n0.630666 0.622911 0.000000 Rb\n0.869334 0.122911 1.000000 Rb\n0.130666 0.877089 0.000000 Rb\n0.750000 0.750000 0.500000 Nd\n0.250000 0.250000 0.500000 Nd\n0.516812 0.016812 0.278376 Nd\n0.761564 0.261564 0.278376 Nd\n0.261564 0.516812 0.278376 Nd\n0.016812 0.761564 0.278376 Nd\n0.483188 0.983188 0.721624 Nd\n0.238436 0.738436 0.721624 Nd\n0.738436 0.483188 0.721624 Nd\n0.983188 0.238436 0.721624 Nd\n0.750000 0.004493 0.500000 Nd\n0.750000 0.495507 0.500000 Nd\n0.250000 0.504493 0.500000 Nd\n0.250000 0.995507 0.500000 Nd\n0.495507 0.750000 0.500000 Nd\n0.004493 0.750000 0.500000 Nd\n0.995507 0.250000 0.500000 Nd\n0.504493 0.250000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 0.500000 Nd\n0.536478 0.801345 0.317317 Te\n0.780839 0.515972 0.317317 Te\n0.280839 0.301345 0.317317 Te\n0.036478 0.015972 0.317317 Te\n0.515972 0.536478 0.317317 Te\n0.801345 0.780839 0.317317 Te\n0.015972 0.280839 0.317317 Te\n0.301345 0.036478 0.317317 Te\n0.463522 0.198655 0.682683 Te\n0.219161 0.484028 0.682683 Te\n0.719161 0.698655 0.682683 Te\n0.963522 0.984028 0.682683 Te\n0.484028 0.463522 0.682683 Te\n0.198655 0.219161 0.682683 Te\n0.984028 0.719161 0.682683 Te\n0.698655 0.963522 0.682683 Te\n0.711192 0.211192 0.659050 Te\n0.947858 0.447858 0.659050 Te\n0.447858 0.711192 0.659050 Te\n0.211192 0.947858 0.659050 Te\n0.288808 0.788808 0.340950 Te\n0.052142 0.552142 0.340950 Te\n0.552142 0.288808 0.340950 Te\n0.788808 0.052142 0.340950 Te\n0.581754 0.081754 0.163508 Br\n0.081754 0.581754 0.163508 Br\n0.418246 0.918246 0.836492 Br\n0.918246 0.418246 0.836492 Br\n0.572493 0.835311 0.156630 Br\n0.584137 0.321319 0.156630 Br\n0.084137 0.335311 0.156630 Br\n0.072493 0.821319 0.156630 Br\n0.321319 0.572493 0.156630 Br\n0.835311 0.584137 0.156630 Br\n0.821319 0.084137 0.156630 Br\n0.335311 0.072493 0.156630 Br\n0.427507 0.164689 0.843370 Br\n0.415863 0.678681 0.843370 Br\n0.915863 0.664689 0.843370 Br\n0.927507 0.178681 0.843370 Br\n0.678681 0.427507 0.843370 Br\n0.164689 0.415863 0.843370 Br\n0.178681 0.915863 0.843370 Br\n0.664689 0.927507 0.843370 Br\n0.579023 0.579023 0.158046 Br\n0.079023 0.079023 0.158046 Br\n0.420977 0.420977 0.841954 Br\n0.920977 0.920977 0.841954 Br\n0.334582 0.834582 0.160904 Br\n0.826321 0.326321 0.160904 Br\n0.326321 0.334582 0.160904 Br\n0.834582 0.826321 0.160904 Br\n0.665418 0.165418 0.839096 Br\n0.173679 0.673679 0.839096 Br\n0.673679 0.665418 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],
"chemical_system": "Ba-Ca-Ce-O-Zr",
"density": 5.431601760121396,
"density_atomic": 0.0648052059193453,
"volume": 308.6171815408075,
"volume_molar": 9.292680540966083,
"formula_full": "Ba2 Ca2 Ce2 Zr2 O12",
"formula_reduced": "BaCaCeZrO6",
"formula_anonymous": "ABCDE6",
"energy": -167.81989643,
"energy_per_atom": -8.3909948215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.57589643,
"band_gap": 2.1986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.095000Z",
"spacegroup": 2
}
]
}