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{
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{
"id": "mp-1365412",
"created_at": "2022-09-04T14:40:33.244133Z",
"structure_string": "Zn8 Cr16 O32\n1.0\n3.011752 5.198615 0.000000\n-3.011752 5.198615 0.000000\n0.000000 4.322131 19.769752\nZn Cr O\n8 16 32\ndirect\n0.654601 0.654601 0.030386 Zn\n0.122671 0.122671 0.124880 Zn\n0.902355 0.902355 0.281070 Zn\n0.372923 0.372923 0.374253 Zn\n0.625837 0.625837 0.624187 Zn\n0.500043 0.500043 0.498900 Zn\n0.877119 0.877119 0.874591 Zn\n0.749397 0.749397 0.750744 Zn\n0.627839 0.123865 0.125071 Cr\n0.250058 0.250058 0.250798 Cr\n0.123865 0.627839 0.125071 Cr\n0.154329 0.154329 0.531281 Cr\n0.875070 0.373237 0.373846 Cr\n0.596665 0.596665 0.219559 Cr\n0.408004 0.408004 0.780443 Cr\n0.373237 0.875070 0.373846 Cr\n0.124849 0.624875 0.624537 Cr\n0.844403 0.844403 0.466895 Cr\n0.624875 0.124849 0.624537 Cr\n0.876283 0.377990 0.876333 Cr\n0.377990 0.876283 0.876333 Cr\n0.094233 0.094233 0.718653 Cr\n0.000251 0.000251 0.002048 Cr\n0.347201 0.347201 0.971311 Cr\n0.282410 0.821942 0.062658 O\n0.931190 0.931190 0.179734 O\n0.821942 0.282410 0.062658 O\n0.824078 0.824078 0.067273 O\n0.427300 0.427300 0.181933 O\n0.527631 0.076194 0.312483 O\n0.431218 0.959799 0.188508 O\n0.170006 0.170006 0.432872 O\n0.076194 0.527631 0.312483 O\n0.319039 0.319039 0.069359 O\n0.074074 0.074074 0.315813 O\n0.959799 0.431218 0.188508 O\n0.794961 0.319904 0.563786 O\n0.685505 0.685505 0.427255 O\n0.678346 0.202652 0.434523 O\n0.424700 0.424700 0.681901 O\n0.319904 0.794961 0.563786 O\n0.573433 0.573433 0.317133 O\n0.314109 0.314109 0.570935 O\n0.202652 0.678346 0.434523 O\n0.936130 0.936130 0.678726 O\n0.051109 0.565360 0.814190 O\n0.929294 0.453894 0.686161 O\n0.687188 0.687188 0.928880 O\n0.565360 0.051109 0.814190 O\n0.825830 0.825830 0.566853 O\n0.564382 0.564382 0.822962 O\n0.453894 0.929294 0.686161 O\n0.177022 0.177022 0.934021 O\n0.183705 0.711446 0.940140 O\n0.071998 0.071998 0.819879 O\n0.711446 0.183705 0.940140 O\n",
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"elements": [
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],
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"volume": 619.067607100594,
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"formula_full": "Zn8 Cr16 O32",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -438.67881435,
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"updated_at": "2021-11-28T01:34:54.252000Z",
"spacegroup": 8
},
{
"id": "mp-1217869",
"created_at": "2022-09-04T14:39:58.462811Z",
"structure_string": "Ti24 Pb19\n1.0\n-0.001281 0.002831 -5.814157\n-4.728912 -8.187310 0.002938\n-14.166303 8.175533 -0.007083\nTi Pb\n24 19\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.499742 0.249415 0.249355 Ti\n0.500258 0.750585 0.750645 Ti\n0.499909 0.750442 0.249473 Ti\n0.500091 0.249558 0.750527 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.999726 0.249760 0.249761 Ti\n0.000274 0.750240 0.750239 Ti\n0.999751 0.750167 0.249756 Ti\n0.000249 0.249833 0.750244 Ti\n0.249326 0.500074 0.342539 Ti\n0.246977 0.999935 0.842381 Ti\n0.247910 0.764066 0.078817 Ti\n0.250456 0.262999 0.578898 Ti\n0.247844 0.236093 0.078885 Ti\n0.250462 0.737164 0.578829 Ti\n0.753023 0.000065 0.157619 Ti\n0.750674 0.499926 0.657461 Ti\n0.749544 0.737001 0.421102 Ti\n0.752090 0.235934 0.921183 Ti\n0.749538 0.262836 0.421171 Ti\n0.752156 0.763907 0.921115 Ti\n0.250914 0.499922 0.166449 Pb\n0.249897 0.000000 0.666907 Pb\n0.750103 0.000000 0.333093 Pb\n0.749086 0.500078 0.833551 Pb\n0.748967 0.701783 0.099460 Pb\n0.749980 0.196881 0.601006 Pb\n0.749367 0.298633 0.099625 Pb\n0.750249 0.802975 0.601025 Pb\n0.749775 0.499868 0.297865 Pb\n0.749110 0.999969 0.800825 Pb\n0.250020 0.803119 0.398994 Pb\n0.251033 0.298217 0.900540 Pb\n0.249751 0.197025 0.398975 Pb\n0.250633 0.701367 0.900375 Pb\n0.250890 0.000031 0.199175 Pb\n0.250225 0.500132 0.702135 Pb\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 43,
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"elements": [
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],
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"density": 9.392228497196491,
"density_atomic": 0.04782391504475212,
"volume": 899.1317410915009,
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"formula_full": "Ti24 Pb19",
"formula_reduced": "Ti24Pb19",
"formula_anonymous": "A19B24",
"energy": -261.66422547,
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"updated_at": "2021-11-28T01:34:54.252000Z",
"spacegroup": 10
},
{
"id": "mp-1233742",
"created_at": "2022-09-04T14:40:19.198701Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.321603 0.110437 -5.392030\n5.410327 -5.407280 0.044052\n-5.257792 -5.269968 0.049565\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.802289 0.398414 0.385932 Rb\n0.341939 0.789415 0.560706 Rb\n0.056095 0.253706 0.801705 Mg\n0.472637 0.485077 0.969634 Nb\n0.500298 0.002036 0.015251 Nb\n0.009569 0.005508 0.493046 Te\n0.922758 0.856601 0.070572 Te\n0.799430 0.834773 0.380268 O\n0.539960 0.272511 0.897422 O\n0.182505 0.826671 0.973262 O\n0.167386 0.261488 0.263062 O\n0.311415 0.460983 0.837230 O\n0.229400 0.931370 0.308432 O\n0.215544 0.144160 0.595593 O\n0.439209 0.725861 0.074786 O\n0.743456 0.146789 0.075011 O\n0.821280 0.729772 0.712306 O\n0.674413 0.569432 0.141748 O\n0.797201 0.091147 0.684776 O\n",
"nsites": 19,
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"elements": [
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"Nb",
"Te",
"O"
],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.477412409771483,
"density_atomic": 0.061854623974244766,
"volume": 307.17186168509056,
"volume_molar": 9.73595888725719,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -133.18047669,
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"total_magnetization": 5.6e-06,
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"updated_at": "2021-11-28T01:34:54.251000Z",
"spacegroup": 1
},
{
"id": "mp-1016875",
"created_at": "2022-09-04T14:40:14.621434Z",
"structure_string": "Cd1 Rh1 O3\n1.0\n3.951587 0.000000 0.000000\n0.000000 3.951587 0.000000\n0.000000 0.000000 3.951587\nCd Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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],
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"density": 7.086137227330518,
"density_atomic": 0.08103177650622548,
"volume": 61.70418835153962,
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"formula_full": "Cd1 Rh1 O3",
"formula_reduced": "CdRhO3",
"formula_anonymous": "ABC3",
"energy": -27.39684853,
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"updated_at": "2021-11-28T01:34:54.250000Z",
"spacegroup": 221
},
{
"id": "mp-1192803",
"created_at": "2022-09-04T14:40:18.842457Z",
"structure_string": "Lu8 Pb4 S16\n1.0\n3.922575 0.000000 0.000000\n0.000000 11.925691 0.000000\n0.000000 0.000000 14.181076\nLu Pb S\n8 4 16\ndirect\n0.250000 0.433774 0.389115 Lu\n0.250000 0.933774 0.110885 Lu\n0.750000 0.566226 0.610885 Lu\n0.750000 0.066226 0.889115 Lu\n0.250000 0.419214 0.899821 Lu\n0.250000 0.919214 0.600179 Lu\n0.750000 0.580786 0.100179 Lu\n0.750000 0.080786 0.399821 Lu\n0.250000 0.758485 0.337231 Pb\n0.250000 0.258485 0.162769 Pb\n0.750000 0.241515 0.662769 Pb\n0.750000 0.741515 0.837231 Pb\n0.250000 0.207276 0.829440 S\n0.250000 0.707276 0.670560 S\n0.750000 0.792724 0.170560 S\n0.750000 0.292724 0.329440 S\n0.250000 0.128102 0.525940 S\n0.250000 0.628102 0.974060 S\n0.750000 0.871898 0.474060 S\n0.750000 0.371898 0.025940 S\n0.250000 0.023588 0.284716 S\n0.250000 0.523588 0.215284 S\n0.750000 0.976412 0.715284 S\n0.750000 0.476412 0.784716 S\n0.250000 0.415404 0.576588 S\n0.250000 0.915404 0.923412 S\n0.750000 0.584596 0.423412 S\n0.750000 0.084596 0.076588 S\n",
"nsites": 28,
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"elements": [
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"S"
],
"chemical_system": "Lu-Pb-S",
"density": 6.8625479827964755,
"density_atomic": 0.04220792851594174,
"volume": 663.3824730210233,
"volume_molar": 14.267795108033944,
"formula_full": "Lu8 Pb4 S16",
"formula_reduced": "Lu2PbS4",
"formula_anonymous": "AB2C4",
"energy": -170.78047743,
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"updated_at": "2021-11-28T01:34:54.250000Z",
"spacegroup": 62
},
{
"id": "mp-1225905",
"created_at": "2022-09-04T14:40:10.818694Z",
"structure_string": "Cu8 Ni4 Te4 O24\n1.0\n-4.821850 4.827989 4.845948\n4.821850 -4.827989 4.845948\n4.821850 4.827989 -4.845948\nCu Ni Te O\n8 4 4 24\ndirect\n0.777056 0.527056 0.250000 Cu\n0.722944 0.972944 0.750000 Cu\n0.971627 0.750000 0.721627 Cu\n0.528373 0.250000 0.778373 Cu\n0.750000 0.779177 0.029177 Cu\n0.250000 0.720823 0.470823 Cu\n0.219717 0.469717 0.750000 Cu\n0.280283 0.030283 0.250000 Cu\n0.040423 0.250000 0.290423 Ni\n0.459577 0.750000 0.209577 Ni\n0.250000 0.211254 0.961254 Ni\n0.750000 0.288746 0.538746 Ni\n0.002517 0.503648 0.003628 Te\n0.499980 0.996352 0.998869 Te\n0.497483 0.501111 0.501131 Te\n0.000020 0.998889 0.496372 Te\n0.724580 0.515386 0.458169 O\n0.942783 0.984614 0.709194 O\n0.775420 0.233589 0.790806 O\n0.557217 0.266411 0.041831 O\n0.764008 0.040965 0.069098 O\n0.735992 0.805090 0.276957 O\n0.471867 0.694910 0.430902 O\n0.028133 0.459035 0.223043 O\n0.208098 0.443227 0.981645 O\n0.961582 0.226453 0.518355 O\n0.538418 0.056773 0.264871 O\n0.291902 0.273547 0.235129 O\n0.279569 0.477825 0.547444 O\n0.069619 0.022175 0.301745 O\n0.220431 0.767874 0.198255 O\n0.430381 0.732126 0.952556 O\n0.234828 0.954400 0.929221 O\n0.265172 0.194393 0.719572 O\n0.525178 0.305607 0.570779 O\n0.974822 0.545600 0.780428 O\n0.798924 0.565816 0.028441 O\n0.037375 0.770483 0.471559 O\n0.462625 0.934184 0.733108 O\n0.701076 0.729517 0.766892 O\n",
"nsites": 40,
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"elements": [
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"Ni",
"Te",
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],
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"density": 6.025858247571231,
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"volume": 451.25155231059364,
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"formula_full": "Cu8 Ni4 Te4 O24",
"formula_reduced": "Cu2NiTeO6",
"formula_anonymous": "ABC2D6",
"energy": -234.67859005000005,
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"spacegroup": 24
},
{
"id": "mp-27653",
"created_at": "2022-09-04T14:40:06.787283Z",
"structure_string": "Li4 Al4 H16\n1.0\n7.824700 0.000000 0.000000\n0.000000 4.861909 0.000000\n0.000000 2.923327 7.306969\nLi Al H\n4 4 16\ndirect\n0.964769 0.429311 0.324344 Li\n0.464769 0.570689 0.175656 Li\n0.035231 0.570689 0.675656 Li\n0.535231 0.429311 0.824344 Li\n0.702163 0.860251 0.432306 Al\n0.202163 0.139749 0.067694 Al\n0.297837 0.139749 0.567694 Al\n0.797837 0.860251 0.932306 Al\n0.599040 0.817573 0.264314 H\n0.099040 0.182427 0.235686 H\n0.400960 0.182427 0.735686 H\n0.900960 0.817573 0.764314 H\n0.872010 0.646198 0.477774 H\n0.372010 0.353802 0.022226 H\n0.127990 0.353802 0.522226 H\n0.627990 0.646198 0.977774 H\n0.582592 0.761803 0.614221 H\n0.082592 0.238197 0.885779 H\n0.417408 0.238197 0.385779 H\n0.917408 0.761803 0.114221 H\n0.764020 0.201883 0.372382 H\n0.264020 0.798117 0.127618 H\n0.235980 0.798117 0.627618 H\n0.735980 0.201883 0.872382 H\n",
"nsites": 24,
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"elements": [
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"Al",
"H"
],
"chemical_system": "Al-H-Li",
"density": 0.9068976413995683,
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"volume": 277.9788707948962,
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"formula_full": "Li4 Al4 H16",
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"updated_at": "2021-11-28T01:34:54.244000Z",
"spacegroup": 14
},
{
"id": "mp-1207964",
"created_at": "2022-09-04T14:40:32.458814Z",
"structure_string": "U4 Al18 Rh6\n1.0\n3.833787 -6.568588 0.000000\n3.833787 6.568588 0.000000\n0.000000 0.000000 9.406235\nU Al Rh\n4 18 6\ndirect\n0.995104 0.669167 0.250000 U\n0.004896 0.330833 0.750000 U\n0.669167 0.995104 0.250000 U\n0.330833 0.004896 0.750000 U\n0.127048 0.127048 0.250000 Al\n0.872952 0.872952 0.750000 Al\n0.002144 0.334695 0.074376 Al\n0.997856 0.665305 0.925624 Al\n0.997856 0.665305 0.574376 Al\n0.334695 0.002144 0.425624 Al\n0.002144 0.334695 0.425624 Al\n0.665305 0.997856 0.574376 Al\n0.665305 0.997856 0.925624 Al\n0.334695 0.002144 0.074376 Al\n0.334453 0.334453 0.555773 Al\n0.665547 0.665547 0.444227 Al\n0.665547 0.665547 0.055773 Al\n0.334453 0.334453 0.944227 Al\n0.339346 0.547231 0.250000 Al\n0.660654 0.452769 0.750000 Al\n0.547231 0.339346 0.250000 Al\n0.452769 0.660654 0.750000 Al\n0.672608 0.327392 0.000000 Rh\n0.327392 0.672608 0.000000 Rh\n0.327392 0.672608 0.500000 Rh\n0.672608 0.327392 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 28,
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"elements": [
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"Al",
"Rh"
],
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"volume": 473.7462915298288,
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"formula_full": "U4 Al18 Rh6",
"formula_reduced": "U2(Al3Rh)3",
"formula_anonymous": "A2B3C9",
"energy": -173.12099161,
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"spacegroup": 63
},
{
"id": "mp-571262",
"created_at": "2022-09-04T14:40:33.478481Z",
"structure_string": "Ca2 Rh4\n1.0\n0.000000 3.792416 3.792416\n3.792416 0.000000 3.792416\n3.792416 3.792416 0.000000\nCa Rh\n2 4\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.625000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n",
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