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{
"id": "mp-1105637",
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"structure_string": "Eu6 Ga4 As8\n1.0\n5.246721 6.692939 0.000000\n-5.246721 6.692939 0.000000\n0.000000 0.137517 6.773288\nEu Ga As\n6 4 8\ndirect\n0.996884 0.247742 0.031154 Eu\n0.752258 0.003116 0.468846 Eu\n0.003116 0.752258 0.968846 Eu\n0.247742 0.996884 0.531153 Eu\n0.600392 0.399608 0.750000 Eu\n0.399608 0.600392 0.250000 Eu\n0.174659 0.418135 0.584449 Ga\n0.581865 0.825341 0.915551 Ga\n0.825341 0.581865 0.415551 Ga\n0.418135 0.174659 0.084449 Ga\n0.939305 0.284958 0.524601 As\n0.715042 0.060695 0.975399 As\n0.060695 0.715042 0.475399 As\n0.284958 0.939305 0.024601 As\n0.257085 0.435033 0.933447 As\n0.564967 0.742915 0.566552 As\n0.742915 0.564967 0.066553 As\n0.435033 0.257085 0.433447 As\n",
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{
"id": "mp-1105634",
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"structure_string": "Ni5 As2 O12\n1.0\n4.429932 4.704168 0.000000\n-4.429932 4.704168 0.000000\n0.000000 0.605245 5.083348\nNi As O\n5 2 12\ndirect\n0.177067 0.822933 0.000000 Ni\n0.822933 0.177067 0.000000 Ni\n0.337687 0.662313 0.500000 Ni\n0.662313 0.337687 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.683884 0.683884 0.946672 As\n0.316116 0.316116 0.053328 As\n0.210721 0.528649 0.876476 O\n0.528649 0.210721 0.876476 O\n0.789279 0.471351 0.123524 O\n0.471351 0.789279 0.123524 O\n0.872242 0.872242 0.889969 O\n0.127758 0.127758 0.110031 O\n0.623345 0.623345 0.636855 O\n0.376655 0.376655 0.363145 O\n0.077161 0.742417 0.358790 O\n0.742417 0.077161 0.358790 O\n0.922839 0.257583 0.641210 O\n0.257583 0.922839 0.641210 O\n",
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"formula_full": "Ni5 As2 O12",
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"spacegroup": 12
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{
"id": "mp-1105633",
"created_at": "2022-09-04T14:42:06.697745Z",
"structure_string": "Y12 Ni4\n1.0\n6.366739 0.000000 0.000000\n0.000000 6.867157 0.000000\n0.000000 0.000000 9.703759\nY Ni\n12 4\ndirect\n0.321160 0.679612 0.067417 Y\n0.178840 0.179612 0.432583 Y\n0.678840 0.320388 0.567417 Y\n0.821160 0.820388 0.932583 Y\n0.678840 0.320388 0.932583 Y\n0.821160 0.820388 0.567417 Y\n0.321160 0.679612 0.432583 Y\n0.178840 0.179612 0.067417 Y\n0.853947 0.535566 0.250000 Y\n0.646053 0.035566 0.250000 Y\n0.146053 0.464434 0.750000 Y\n0.353947 0.964434 0.750000 Y\n0.057000 0.889600 0.250000 Ni\n0.443000 0.389600 0.250000 Ni\n0.943000 0.110400 0.750000 Ni\n0.557000 0.610400 0.750000 Ni\n",
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"density": 5.094566393129406,
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"volume": 424.261892751581,
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"formula_full": "Y12 Ni4",
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},
{
"id": "mp-1105632",
"created_at": "2022-09-04T14:39:17.083894Z",
"structure_string": "Ca2 Zn2 Si2 O10\n1.0\n8.093951 2.530645 0.000000\n-8.093951 2.530645 0.000000\n0.000000 1.275206 5.287358\nCa Zn Si O\n2 2 2 10\ndirect\n0.236998 0.092445 0.118192 Ca\n0.092445 0.236998 0.618192 Ca\n0.762949 0.259634 0.995243 Zn\n0.259634 0.762949 0.495243 Zn\n0.645448 0.369821 0.510889 Si\n0.369821 0.645448 0.010889 Si\n0.810274 0.866661 0.344953 O\n0.866661 0.810274 0.844953 O\n0.693785 0.982371 0.923077 O\n0.982371 0.693785 0.423077 O\n0.586111 0.172472 0.339527 O\n0.172472 0.586111 0.839527 O\n0.548638 0.227217 0.808808 O\n0.227217 0.548638 0.308808 O\n0.440781 0.346396 0.443312 O\n0.346396 0.440781 0.943312 O\n",
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"formula_full": "Ca2 Zn2 Si2 O10",
"formula_reduced": "CaZnSiO5",
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"spacegroup": 9
},
{
"id": "mp-1105631",
"created_at": "2022-09-04T14:45:25.116494Z",
"structure_string": "As8 O12\n1.0\n9.915065 0.000000 0.000000\n0.000000 6.515354 0.000000\n-0.645087 0.000000 8.434419\nAs O\n8 12\ndirect\n0.890829 0.727344 0.828280 As\n0.109171 0.227344 0.671720 As\n0.109171 0.272656 0.171720 As\n0.890829 0.772656 0.328280 As\n0.698194 0.735616 0.112498 As\n0.301806 0.235616 0.387502 As\n0.301806 0.264384 0.887502 As\n0.698194 0.764384 0.612498 As\n0.681256 0.984943 0.750028 O\n0.318744 0.484943 0.749972 O\n0.318744 0.015057 0.249972 O\n0.681256 0.515057 0.250028 O\n0.839684 0.615829 0.010601 O\n0.160316 0.115829 0.489399 O\n0.160316 0.384171 0.989399 O\n0.839684 0.884171 0.510601 O\n0.804473 0.515194 0.359629 O\n0.195527 0.015194 0.140371 O\n0.195527 0.484806 0.640371 O\n0.804473 0.984806 0.859629 O\n",
"nsites": 20,
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"volume": 544.8648034795293,
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"formula_full": "As8 O12",
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"spacegroup": 14
},
{
"id": "mp-1105630",
"created_at": "2022-09-04T14:42:06.674384Z",
"structure_string": "La3 Ga6 Co9\n1.0\n0.000000 0.000000 3.858782\n9.177961 0.000000 0.000000\n-4.588980 7.962113 0.000000\nLa Ga Co\n3 6 9\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.333037 0.666074 La\n0.500000 0.666963 0.333926 La\n0.500000 0.686668 0.000000 Ga\n0.500000 0.000528 0.685451 Ga\n0.500000 0.315077 0.314549 Ga\n0.500000 0.313332 0.000000 Ga\n0.500000 0.999472 0.314549 Ga\n0.500000 0.684923 0.685451 Ga\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.181389 0.362778 Co\n0.000000 0.636701 0.818583 Co\n0.000000 0.181881 0.818583 Co\n0.000000 0.818611 0.637222 Co\n0.000000 0.818119 0.181417 Co\n0.000000 0.363299 0.181417 Co\n",
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"Ga",
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],
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"density": 8.040834383895957,
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"volume": 281.98420908111245,
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"formula_full": "La3 Ga6 Co9",
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"spacegroup": 191
},
{
"id": "mp-1105628",
"created_at": "2022-09-04T14:47:11.365196Z",
"structure_string": "Na2 Mn2 Ge4 O12\n1.0\n0.011242 0.000000 5.688372\n-4.830143 4.433600 1.332555\n-4.830146 -4.433603 1.332555\nNa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.800702 0.199298 Na\n0.250000 0.199298 0.800702 Na\n0.750001 0.409519 0.590482 Mn\n0.250001 0.590484 0.409516 Mn\n0.740654 0.301263 0.117262 Ge\n0.759346 0.882738 0.698737 Ge\n0.259346 0.698736 0.882737 Ge\n0.240654 0.117262 0.301263 Ge\n0.651385 0.471191 0.311982 O\n0.848615 0.688019 0.528809 O\n0.348615 0.528809 0.688018 O\n0.151386 0.311982 0.471191 O\n0.517305 0.145922 0.125303 O\n0.982695 0.874697 0.854078 O\n0.482695 0.854078 0.874697 O\n0.017305 0.125303 0.145922 O\n0.689902 0.133342 0.588798 O\n0.810098 0.411203 0.866658 O\n0.310098 0.866658 0.411203 O\n0.189901 0.588797 0.133342 O\n",
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{
"id": "mp-1105626",
"created_at": "2022-09-04T14:41:22.602890Z",
"structure_string": "Nd8 Sb4 O8\n1.0\n4.071825 0.000000 0.000000\n0.000000 13.839466 0.000000\n0.000000 0.000000 7.868860\nNd Sb O\n8 4 8\ndirect\n0.000000 0.337812 0.876476 Nd\n0.000000 0.662188 0.876476 Nd\n0.500000 0.162188 0.123524 Nd\n0.500000 0.837812 0.123524 Nd\n0.000000 0.334217 0.373606 Nd\n0.000000 0.665783 0.373606 Nd\n0.500000 0.165783 0.626394 Nd\n0.500000 0.834217 0.626394 Nd\n0.000000 0.000000 0.843826 Sb\n0.500000 0.500000 0.156174 Sb\n0.000000 0.000000 0.406646 Sb\n0.500000 0.500000 0.593354 Sb\n0.000000 0.251446 0.627815 O\n0.000000 0.748554 0.627815 O\n0.500000 0.248554 0.372185 O\n0.500000 0.751446 0.372185 O\n0.000000 0.244756 0.122176 O\n0.000000 0.755244 0.122176 O\n0.500000 0.255244 0.877824 O\n0.500000 0.744756 0.877824 O\n",
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{
"id": "mp-1105625",
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"structure_string": "Ho4 Ge10 Ru6\n1.0\n-2.887258 4.938273 6.233015\n2.887258 -4.938273 6.233015\n2.887258 4.938273 -6.233015\nHo Ge Ru\n4 10 6\ndirect\n0.869328 0.137506 0.731822 Ho\n0.130672 0.862494 0.268178 Ho\n0.405684 0.637506 0.768178 Ho\n0.594316 0.362494 0.231822 Ho\n0.500000 0.250000 0.750000 Ge\n0.500000 0.750000 0.250000 Ge\n0.208410 0.458410 0.250000 Ge\n0.791590 0.041590 0.250000 Ge\n0.791590 0.541590 0.750000 Ge\n0.208410 0.958410 0.750000 Ge\n0.085223 0.410887 0.674336 Ge\n0.914777 0.589113 0.325664 Ge\n0.736552 0.910887 0.825664 Ge\n0.263448 0.089113 0.174336 Ge\n0.000000 0.250000 0.250000 Ru\n0.000000 0.750000 0.750000 Ru\n0.260159 0.353042 0.907117 Ru\n0.739841 0.646958 0.092883 Ru\n0.445926 0.853042 0.592883 Ru\n0.554074 0.146958 0.407117 Ru\n",
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{
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"structure_string": "Na6 La2 N12\n1.0\n0.000000 5.184658 11.025086\n3.682769 0.000000 11.025086\n3.682769 5.184658 0.000000\nNa La N\n6 2 12\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.414148 0.414148 0.085852 Na\n0.085852 0.085852 0.414148 Na\n0.835852 0.835852 0.164148 Na\n0.164148 0.164148 0.835852 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 La\n0.011290 0.488710 0.011290 N\n0.488710 0.011290 0.488710 N\n0.238710 0.761290 0.238710 N\n0.761290 0.238710 0.761290 N\n0.383119 0.966394 0.077418 N\n0.966394 0.383119 0.573068 N\n0.077418 0.573068 0.383119 N\n0.573068 0.077418 0.966394 N\n0.866881 0.283606 0.172582 N\n0.283606 0.866881 0.676932 N\n0.172582 0.676932 0.866881 N\n0.676932 0.172582 0.283606 N\n",
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{
"id": "mp-1105622",
"created_at": "2022-09-04T14:46:32.398801Z",
"structure_string": "Cs6 Co2 Cl10\n1.0\n-4.736100 4.736100 7.299548\n4.736100 -4.736100 7.299548\n4.736100 4.736100 -7.299548\nCs Co Cl\n6 2 10\ndirect\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.668657 0.168657 0.837314 Cs\n0.331343 0.831343 0.162686 Cs\n0.168657 0.331343 0.500000 Cs\n0.831343 0.668657 0.500000 Cs\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.978200 0.478200 0.769220 Cl\n0.708981 0.208981 0.230780 Cl\n0.478200 0.708981 0.500000 Cl\n0.208981 0.978200 0.500000 Cl\n0.021800 0.521800 0.230780 Cl\n0.291019 0.791019 0.769220 Cl\n0.521800 0.291019 0.500000 Cl\n0.791019 0.021800 0.500000 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Cs",
"density": 3.2195612069678927,
"density_atomic": 0.02748367584773136,
"volume": 654.9342271290764,
"volume_molar": 21.91170057951727,
"formula_full": "Cs6 Co2 Cl10",
"formula_reduced": "Cs3CoCl5",
"formula_anonymous": "AB3C5",
"energy": -72.32889413,
"energy_per_atom": -4.018271896111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.18889413,
"band_gap": 0.7602,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0028042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.202000Z",
"spacegroup": 140
},
{
"id": "mp-1105621",
"created_at": "2022-09-04T14:41:00.987342Z",
"structure_string": "Pr2 Co17\n1.0\n4.751002 -4.202297 0.000000\n4.751002 4.202297 0.000000\n1.034040 0.000000 6.257962\nPr Co\n2 17\ndirect\n0.657029 0.657029 0.657029 Pr\n0.342971 0.342971 0.342971 Pr\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.715232 0.284768 0.000000 Co\n0.000000 0.715232 0.284768 Co\n0.284768 0.000000 0.715232 Co\n0.000000 0.284768 0.715232 Co\n0.715232 0.000000 0.284768 Co\n0.284768 0.715232 0.000000 Co\n0.341586 0.341586 0.848601 Co\n0.848601 0.341586 0.341586 Co\n0.341586 0.848601 0.341586 Co\n0.658414 0.658414 0.151399 Co\n0.151399 0.658414 0.658414 Co\n0.658414 0.151399 0.658414 Co\n0.904706 0.904706 0.904706 Co\n0.095294 0.095294 0.095294 Co\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Pr",
"Co"
],
"chemical_system": "Co-Pr",
"density": 8.530428915116408,
"density_atomic": 0.07603590636339595,
"volume": 249.88194273892015,
"volume_molar": 7.920127539768616,
"formula_full": "Pr2 Co17",
"formula_reduced": "Pr2Co17",
"formula_anonymous": "A2B17",
"energy": -131.1262992,
"energy_per_atom": -6.901384168421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.1262992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.2578433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.569000Z",
"spacegroup": 166
}
]
}