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{
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{
"id": "mp-11436",
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"structure_string": "Er1 V2 Ga4\n1.0\n-3.300840 3.300840 2.616507\n3.300840 -3.300840 2.616507\n3.300840 3.300840 -2.616507\nEr V Ga\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.302591 0.302591 0.605182 Ga\n0.697409 0.302591 0.000000 Ga\n0.302591 0.697409 0.000000 Ga\n0.697409 0.697409 0.394818 Ga\n",
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{
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"structure_string": "Hf16 Ni8 N2\n1.0\n-4.264490 4.279889 6.035027\n4.264490 -4.279889 6.035027\n4.264490 4.279889 -6.035027\nHf Ni N\n16 8 2\ndirect\n0.940606 0.190606 0.750000 Hf\n0.311887 0.561887 0.750000 Hf\n0.938517 0.561973 0.753832 Hf\n0.308141 0.184685 0.746168 Hf\n0.938517 0.184685 0.376544 Hf\n0.308141 0.561973 0.123456 Hf\n0.059394 0.809394 0.250000 Hf\n0.688113 0.438113 0.250000 Hf\n0.061483 0.438027 0.246168 Hf\n0.691859 0.815315 0.253832 Hf\n0.061483 0.815315 0.623456 Hf\n0.691859 0.438027 0.876544 Hf\n0.500000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.719436 0.775419 0.555983 Ni\n0.719436 0.163453 0.944017 Ni\n0.713957 0.779509 0.934448 Ni\n0.345062 0.779509 0.565552 Ni\n0.280564 0.224581 0.444017 Ni\n0.280564 0.836547 0.055983 Ni\n0.286043 0.220491 0.065552 Ni\n0.654938 0.220491 0.434448 Ni\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"energy": -238.36987854,
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"updated_at": "2021-11-28T01:37:31.827000Z",
"spacegroup": 74
},
{
"id": "mp-756870",
"created_at": "2022-09-04T14:46:22.782846Z",
"structure_string": "Li3 Mn1 Ni4 O8\n1.0\n-0.014659 3.063117 -5.016182\n1.670602 -2.567488 -5.016182\n-5.100576 1.540883 -2.517414\nLi Mn Ni O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.491289 0.265305 0.774016 O\n0.971621 0.263021 0.763020 O\n0.500001 0.734642 0.763020 O\n0.981201 0.750650 0.769449 O\n0.018799 0.249350 0.230551 O\n0.499999 0.265358 0.236980 O\n0.028379 0.736979 0.236980 O\n0.508711 0.734695 0.225984 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 5.063143341091687,
"density_atomic": 0.11124793350800691,
"volume": 143.8228962594476,
"volume_molar": 5.413260786157944,
"formula_full": "Li3 Mn1 Ni4 O8",
"formula_reduced": "Li3Mn(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -103.68011683,
"energy_per_atom": -6.480007301875,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:28.635000Z",
"spacegroup": 12
},
{
"id": "mp-776981",
"created_at": "2022-09-04T14:46:22.786340Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.817043 0.000000 0.000000\n0.374621 5.858947 0.000000\n0.022889 0.171427 15.713419\nMn O F\n12 7 17\ndirect\n0.961887 0.162404 0.589273 Mn\n0.000277 0.841395 0.755519 Mn\n0.033667 0.190260 0.926867 Mn\n0.967884 0.175247 0.250635 Mn\n0.991572 0.855866 0.412834 Mn\n0.980082 0.857689 0.079945 Mn\n0.525139 0.329124 0.420487 Mn\n0.519105 0.336225 0.080122 Mn\n0.504897 0.343306 0.749082 Mn\n0.482972 0.635815 0.911792 Mn\n0.506247 0.650035 0.580960 Mn\n0.499923 0.642419 0.245899 Mn\n0.766103 0.121655 0.695372 O\n0.780888 0.126411 0.358503 O\n0.799024 0.131527 0.028593 O\n0.714372 0.372496 0.527521 O\n0.706100 0.375737 0.188803 O\n0.311152 0.393431 0.974097 O\n0.288954 0.596805 0.806566 O\n0.750377 0.859196 0.865090 F\n0.762415 0.879581 0.524486 F\n0.763191 0.876467 0.189919 F\n0.753002 0.365688 0.851861 F\n0.741602 0.614605 0.692744 F\n0.733364 0.620893 0.358002 F\n0.729165 0.630498 0.017375 F\n0.265293 0.390955 0.644195 F\n0.269733 0.610623 0.466201 F\n0.255408 0.614911 0.132186 F\n0.277386 0.380344 0.315562 F\n0.238446 0.106547 0.813601 F\n0.213191 0.116759 0.484158 F\n0.220607 0.892799 0.636821 F\n0.240128 0.889154 0.977598 F\n0.218585 0.121299 0.147901 F\n0.227862 0.891831 0.299429 F\n",
"nsites": 36,
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"elements": [
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"O",
"F"
],
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"density": 4.0971798096741034,
"density_atomic": 0.08117676069211435,
"volume": 443.4766759977046,
"volume_molar": 7.418552685097474,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.32833392,
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"updated_at": "2021-11-28T01:37:30.885000Z",
"spacegroup": 1
},
{
"id": "mp-1179976",
"created_at": "2022-09-04T14:46:22.787397Z",
"structure_string": "Nd4 Al6 Ge8\n1.0\n2.961901 -7.605592 0.000000\n2.961901 7.605592 0.000000\n0.000000 0.000000 8.185939\nNd Al Ge\n4 6 8\ndirect\n0.614968 0.385032 0.920234 Nd\n0.385032 0.614968 0.079766 Nd\n0.885032 0.114968 0.420234 Nd\n0.114968 0.885032 0.579766 Nd\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.532019 0.967981 0.750000 Al\n0.967981 0.532019 0.250000 Al\n0.467981 0.032019 0.250000 Al\n0.032019 0.467981 0.750000 Al\n0.701266 0.798734 0.750000 Ge\n0.798734 0.701266 0.250000 Ge\n0.298734 0.201266 0.250000 Ge\n0.201266 0.298734 0.750000 Ge\n0.685074 0.314926 0.552212 Ge\n0.314926 0.685074 0.447788 Ge\n0.814926 0.185074 0.052212 Ge\n0.185074 0.814926 0.947788 Ge\n",
"nsites": 18,
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"elements": [
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"Al",
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],
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"density": 5.9431059874653815,
"density_atomic": 0.04880568841235352,
"volume": 368.80946843573065,
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"formula_full": "Nd4 Al6 Ge8",
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"spacegroup": 64
},
{
"id": "mp-1208223",
"created_at": "2022-09-04T14:46:22.795455Z",
"structure_string": "Ti5 S8\n1.0\n3.425611 5.830058 0.000000\n-3.425611 5.830058 0.000000\n0.000000 5.763333 5.927151\nTi S\n5 8\ndirect\n0.736377 0.263623 0.500000 Ti\n0.263623 0.736377 0.500000 Ti\n0.745402 0.745402 0.009901 Ti\n0.254598 0.254598 0.990099 Ti\n0.000000 0.000000 0.000000 Ti\n0.460094 0.460094 0.331559 S\n0.539906 0.539906 0.668441 S\n0.542156 0.041900 0.170024 S\n0.457844 0.958100 0.829976 S\n0.958100 0.457844 0.829976 S\n0.041900 0.542156 0.170024 S\n0.963480 0.963480 0.330629 S\n0.036520 0.036520 0.669371 S\n",
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"volume": 236.74832060246834,
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{
"id": "mp-1202624",
"created_at": "2022-09-04T14:46:22.797260Z",
"structure_string": "Ca20 P12 O52\n1.0\n6.927797 0.000000 0.000000\n0.000000 9.530495 0.000000\n0.000000 9.528447 16.514080\nCa P O\n20 12 52\ndirect\n0.503025 0.832712 0.912806 Ca\n0.003025 0.167288 0.587194 Ca\n0.496975 0.167288 0.087194 Ca\n0.996975 0.832712 0.412806 Ca\n0.999743 0.835195 0.920659 Ca\n0.499743 0.164805 0.579341 Ca\n0.000257 0.164805 0.079341 Ca\n0.500257 0.835195 0.420659 Ca\n0.744814 0.249657 0.251875 Ca\n0.244814 0.750343 0.248125 Ca\n0.255186 0.750343 0.748125 Ca\n0.755186 0.249657 0.751875 Ca\n0.259527 0.254327 0.874372 Ca\n0.759527 0.745673 0.625628 Ca\n0.740473 0.745673 0.125628 Ca\n0.240473 0.254327 0.374372 Ca\n0.242513 0.495381 0.126488 Ca\n0.742513 0.504619 0.373512 Ca\n0.757487 0.504619 0.873512 Ca\n0.257487 0.495381 0.626488 Ca\n0.745260 0.469300 0.065805 P\n0.245260 0.530700 0.434195 P\n0.254740 0.530700 0.934195 P\n0.754740 0.469300 0.565805 P\n0.744788 0.897110 0.235501 P\n0.244788 0.102890 0.264499 P\n0.255212 0.102890 0.764499 P\n0.755212 0.897110 0.735501 P\n0.247197 0.869618 0.050891 P\n0.747197 0.130382 0.449109 P\n0.752803 0.130382 0.949109 P\n0.252803 0.869618 0.550891 P\n0.739635 0.654860 0.007740 O\n0.239635 0.345140 0.492260 O\n0.260365 0.345140 0.992260 O\n0.760365 0.654860 0.507740 O\n0.241517 0.171701 0.171547 O\n0.741517 0.828299 0.328453 O\n0.758483 0.828299 0.828453 O\n0.258483 0.171701 0.671547 O\n0.753833 0.014664 0.913886 O\n0.253833 0.985336 0.586114 O\n0.246167 0.985336 0.086114 O\n0.746167 0.014664 0.413886 O\n0.761392 0.376768 0.017641 O\n0.261392 0.623232 0.482359 O\n0.238608 0.623232 0.982359 O\n0.738608 0.376768 0.517641 O\n0.754598 0.086029 0.188668 O\n0.254598 0.913971 0.311332 O\n0.245402 0.913971 0.811332 O\n0.745402 0.086029 0.688668 O\n0.272426 0.965007 0.956911 O\n0.772426 0.034993 0.543089 O\n0.727574 0.034993 0.043089 O\n0.227574 0.965007 0.456911 O\n0.559599 0.406752 0.118512 O\n0.059599 0.593248 0.381488 O\n0.440401 0.593248 0.881488 O\n0.940401 0.406752 0.618512 O\n0.561336 0.847303 0.206629 O\n0.061336 0.152697 0.293371 O\n0.438664 0.152697 0.793371 O\n0.938664 0.847303 0.706629 O\n0.054783 0.773855 0.068286 O\n0.554783 0.226145 0.431714 O\n0.945217 0.226145 0.931714 O\n0.445217 0.773855 0.568286 O\n0.919611 0.421044 0.124580 O\n0.419611 0.578956 0.375420 O\n0.080389 0.578956 0.875420 O\n0.580389 0.421044 0.624580 O\n0.921767 0.833293 0.209579 O\n0.421767 0.166707 0.290421 O\n0.078233 0.166707 0.790421 O\n0.578233 0.833293 0.709579 O\n0.413921 0.744750 0.088738 O\n0.913921 0.255250 0.411262 O\n0.586079 0.255250 0.911262 O\n0.086079 0.744750 0.588738 O\n0.712333 0.497963 0.251126 O\n0.212333 0.502037 0.248874 O\n0.287667 0.502037 0.748874 O\n0.787667 0.497963 0.751126 O\n",
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"formula_full": "Ca20 P12 O52",
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"energy": -634.80265821,
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"spacegroup": 14
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{
"id": "mp-1030830",
"created_at": "2022-09-04T14:46:22.798846Z",
"structure_string": "Ba1 Mg6 Si1 O8\n1.0\n9.006518 0.000000 0.000000\n-0.000000 4.676570 0.000000\n0.000000 0.000000 4.676570\nBa Mg Si O\n1 6 1 8\ndirect\n-0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.271578 -0.000000 0.500000 Mg\n0.728422 0.000000 0.500000 Mg\n0.271578 0.500000 -0.000000 Mg\n0.728422 0.500000 0.000000 Mg\n-0.000000 0.000000 -0.000000 Si\n0.266805 -0.000000 -0.000000 O\n0.733195 0.000000 0.000000 O\n0.283104 0.500000 0.500000 O\n0.716896 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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{
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