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{
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"results": [
{
"id": "mp-24578",
"created_at": "2022-09-04T14:46:40.875989Z",
"structure_string": "Mg2 H20 Se4 O20\n1.0\n3.823678 7.401245 0.000000\n-3.823678 7.401245 0.000000\n0.000000 6.859610 8.851969\nMg H Se O\n2 20 4 20\ndirect\n0.964627 0.035373 0.250000 Mg\n0.035373 0.964627 0.750000 Mg\n0.397521 0.256137 0.056205 H\n0.743863 0.602479 0.443795 H\n0.602479 0.743863 0.943795 H\n0.256137 0.397521 0.556205 H\n0.286320 0.257849 0.975896 H\n0.742151 0.713680 0.524104 H\n0.320073 0.561494 0.833315 H\n0.438506 0.679927 0.666685 H\n0.679927 0.438506 0.166685 H\n0.561494 0.320073 0.333315 H\n0.626648 0.248779 0.830804 H\n0.751221 0.373352 0.669196 H\n0.373352 0.751221 0.169196 H\n0.248779 0.626648 0.330804 H\n0.947668 0.411908 0.278412 H\n0.588092 0.052332 0.221588 H\n0.052332 0.588092 0.721588 H\n0.411908 0.947668 0.778412 H\n0.713680 0.742151 0.024104 H\n0.257849 0.286320 0.475896 H\n0.009427 0.265212 0.885202 Se\n0.734788 0.990573 0.614798 Se\n0.265212 0.009427 0.385202 Se\n0.990573 0.734788 0.114798 Se\n0.698180 0.301820 0.250000 O\n0.301820 0.698180 0.750000 O\n0.310771 0.382088 0.457435 O\n0.617912 0.689229 0.042565 O\n0.689229 0.617912 0.542565 O\n0.382088 0.310771 0.957435 O\n0.855918 0.565296 0.269980 O\n0.434704 0.144082 0.230020 O\n0.144082 0.434704 0.730020 O\n0.565296 0.855918 0.769980 O\n0.891458 0.821019 0.982178 O\n0.178981 0.108542 0.517822 O\n0.108542 0.178981 0.017822 O\n0.821019 0.891458 0.482178 O\n0.932780 0.842608 0.687544 O\n0.157392 0.067220 0.812456 O\n0.067220 0.157392 0.312456 O\n0.842608 0.932780 0.187544 O\n0.766677 0.233323 0.750000 O\n0.233323 0.766677 0.250000 O\n",
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"volume_molar": 6.5591723657004914,
"formula_full": "Mg2 H20 Se4 O20",
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"energy": -250.54706854,
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"updated_at": "2021-11-28T01:37:49.190000Z",
"spacegroup": 15
},
{
"id": "mp-1188379",
"created_at": "2022-09-04T14:46:27.284605Z",
"structure_string": "Tb4 Mn4 O12\n1.0\n0.000000 0.000000 3.407102\n6.037715 0.000000 0.000000\n0.000000 13.165208 0.000000\nTb Mn O\n4 4 12\ndirect\n0.746395 0.744227 0.250000 Tb\n0.753605 0.244227 0.250000 Tb\n0.253605 0.255773 0.750000 Tb\n0.246395 0.755773 0.750000 Tb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.245187 0.992849 0.250000 O\n0.254813 0.492849 0.250000 O\n0.754813 0.007151 0.750000 O\n0.745187 0.507151 0.750000 O\n0.770934 0.740114 0.076780 O\n0.729066 0.240114 0.423220 O\n0.229066 0.259886 0.576780 O\n0.270934 0.759886 0.923220 O\n0.229066 0.259886 0.923220 O\n0.270934 0.759886 0.576780 O\n0.770934 0.740114 0.423220 O\n0.729066 0.240114 0.076780 O\n",
"nsites": 20,
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],
"chemical_system": "Mn-O-Tb",
"density": 6.422371567421256,
"density_atomic": 0.07384898424184419,
"volume": 270.82295315671564,
"volume_molar": 8.15466972474314,
"formula_full": "Tb4 Mn4 O12",
"formula_reduced": "TbMnO3",
"formula_anonymous": "ABC3",
"energy": -168.90265575999996,
"energy_per_atom": -8.445132787999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:34.646000Z",
"spacegroup": 62
},
{
"id": "mp-8742",
"created_at": "2022-09-04T14:46:31.117404Z",
"structure_string": "Dy2 Co2 Si4\n1.0\n2.013645 -8.103831 0.000000\n2.013645 8.103831 0.000000\n0.000000 0.000000 3.986242\nDy Co Si\n2 2 4\ndirect\n0.107262 0.892738 0.250000 Dy\n0.892738 0.107262 0.750000 Dy\n0.320593 0.679407 0.250000 Co\n0.679407 0.320593 0.750000 Co\n0.249867 0.750133 0.750000 Si\n0.750133 0.249867 0.250000 Si\n0.542495 0.457505 0.750000 Si\n0.457505 0.542495 0.250000 Si\n",
"nsites": 8,
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"elements": [
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],
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"density": 7.0866042094445305,
"density_atomic": 0.06149262704683779,
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"formula_full": "Dy2 Co2 Si4",
"formula_reduced": "DyCoSi2",
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"updated_at": "2021-11-28T01:37:32.009000Z",
"spacegroup": 63
},
{
"id": "mp-31475",
"created_at": "2022-09-04T14:46:36.415239Z",
"structure_string": "Er4 Al24 Pt9\n1.0\n7.521547 0.000000 0.000000\n-3.741172 -6.525753 0.000000\n-2.499619 0.005651 -12.904791\nEr Al Pt\n4 24 9\ndirect\n0.732740 0.999016 0.192292 Er\n0.267260 0.000984 0.807708 Er\n0.062356 0.668194 0.192223 Er\n0.937644 0.331806 0.807777 Er\n0.807568 0.869135 0.815460 Al\n0.192432 0.130865 0.184540 Al\n0.982193 0.665937 0.944005 Al\n0.017807 0.334063 0.055995 Al\n0.397866 0.663719 0.816841 Al\n0.602134 0.336281 0.183159 Al\n0.882728 0.665230 0.671143 Al\n0.117272 0.334770 0.328857 Al\n0.602897 0.457845 0.816274 Al\n0.397103 0.542155 0.183726 Al\n0.229935 0.339687 0.669704 Al\n0.770065 0.660313 0.330296 Al\n0.853082 0.333069 0.558843 Al\n0.185608 0.999090 0.558836 Al\n0.814392 0.000910 0.441164 Al\n0.352620 0.999094 0.056036 Al\n0.647380 0.000906 0.943964 Al\n0.556085 0.993712 0.671379 Al\n0.443915 0.006288 0.328621 Al\n0.520828 0.667188 0.561705 Al\n0.479172 0.332812 0.438295 Al\n0.683806 0.668359 0.047388 Al\n0.316194 0.331641 0.952612 Al\n0.146918 0.666931 0.441157 Al\n0.328420 0.671342 0.000076 Pt\n0.545692 0.324587 0.637381 Pt\n0.454308 0.675413 0.362619 Pt\n0.888049 0.008506 0.639016 Pt\n0.111951 0.991494 0.360984 Pt\n0.671580 0.328658 0.999924 Pt\n0.204088 0.666610 0.639016 Pt\n0.795912 0.333390 0.360984 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Er",
"Al",
"Pt"
],
"chemical_system": "Al-Er-Pt",
"density": 8.054356600864523,
"density_atomic": 0.05841346160000812,
"volume": 633.4156371926922,
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"formula_full": "Er4 Al24 Pt9",
"formula_reduced": "Er4(Al8Pt3)3",
"formula_anonymous": "A4B9C24",
"energy": -196.23846419,
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"updated_at": "2021-11-28T01:37:37.522000Z",
"spacegroup": 2
},
{
"id": "mp-554143",
"created_at": "2022-09-04T14:46:27.277228Z",
"structure_string": "Ba7 Ru4 Cl2 O15\n1.0\n17.495865 -2.943023 0.000000\n17.495865 2.943023 0.000000\n17.000811 0.000000 5.073370\nBa Ru Cl O\n7 4 2 15\ndirect\n0.713777 0.713777 0.713777 Ba\n0.083822 0.083822 0.083822 Ba\n0.205996 0.205996 0.205996 Ba\n0.916178 0.916178 0.916178 Ba\n0.286223 0.286223 0.286223 Ba\n0.000000 0.000000 0.000000 Ba\n0.794004 0.794004 0.794004 Ba\n0.406075 0.406075 0.406075 Ru\n0.645780 0.645780 0.645780 Ru\n0.593925 0.593925 0.593925 Ru\n0.354220 0.354220 0.354220 Ru\n0.855691 0.855691 0.855691 Cl\n0.144309 0.144309 0.144309 Cl\n0.316267 0.773565 0.773565 O\n0.585205 0.585205 0.104402 O\n0.895598 0.414795 0.414795 O\n0.585205 0.104402 0.585205 O\n0.414795 0.414795 0.895598 O\n0.683733 0.226435 0.226435 O\n0.104402 0.585205 0.585205 O\n0.500000 0.000000 0.500000 O\n0.226435 0.683733 0.226435 O\n0.773565 0.316267 0.773565 O\n0.226435 0.226435 0.683733 O\n0.414795 0.895598 0.414795 O\n0.773565 0.773565 0.316267 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ru",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Ru",
"density": 5.328294739163321,
"density_atomic": 0.05359230347354134,
"volume": 522.4630811740285,
"volume_molar": 11.23695077404752,
"formula_full": "Ba7 Ru4 Cl2 O15",
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"formula_anonymous": "A2B4C7D15",
"energy": -195.28717938,
"energy_per_atom": -6.974542120714285,
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"updated_at": "2021-11-28T01:37:38.683000Z",
"spacegroup": 166
},
{
"id": "mp-1197720",
"created_at": "2022-09-04T14:46:31.100229Z",
"structure_string": "Tm4 Ga6 Fe28\n1.0\n4.256892 -7.373154 0.000000\n4.256892 7.373154 0.000000\n0.000000 0.000000 8.252753\nTm Ga Fe\n4 6 28\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.333333 0.666667 0.388719 Fe\n0.666667 0.333333 0.611281 Fe\n0.666667 0.333333 0.888719 Fe\n0.333333 0.666667 0.111281 Fe\n0.321221 0.347571 0.250000 Fe\n0.652429 0.973650 0.250000 Fe\n0.026350 0.678779 0.250000 Fe\n0.652429 0.678779 0.250000 Fe\n0.026350 0.347571 0.250000 Fe\n0.321221 0.973650 0.250000 Fe\n0.678779 0.652429 0.750000 Fe\n0.347571 0.026350 0.750000 Fe\n0.973650 0.321221 0.750000 Fe\n0.347571 0.321221 0.750000 Fe\n0.973650 0.652429 0.750000 Fe\n0.678779 0.026350 0.750000 Fe\n0.164813 0.835187 0.513021 Fe\n0.164813 0.329626 0.513021 Fe\n0.670374 0.835187 0.513021 Fe\n0.835187 0.164813 0.486979 Fe\n0.835187 0.670374 0.486979 Fe\n0.329626 0.164813 0.486979 Fe\n0.835187 0.164813 0.013021 Fe\n0.835187 0.670374 0.013021 Fe\n0.329626 0.164813 0.013021 Fe\n0.164813 0.835187 0.986979 Fe\n0.164813 0.329626 0.986979 Fe\n0.670374 0.835187 0.986979 Fe\n",
"nsites": 38,
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],
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"formula_full": "Tm4 Ga6 Fe28",
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"updated_at": "2021-11-28T01:37:34.819000Z",
"spacegroup": 194
},
{
"id": "mp-2136",
"created_at": "2022-09-04T14:46:31.113622Z",
"structure_string": "Sb8 O12\n1.0\n5.192915 0.000000 0.000000\n0.000000 5.515491 0.000000\n0.000000 0.000000 12.622662\nSb O\n8 12\ndirect\n0.946754 0.176837 0.872937 Sb\n0.446754 0.323163 0.127063 Sb\n0.553246 0.176837 0.627063 Sb\n0.053246 0.323163 0.372937 Sb\n0.053246 0.823163 0.127063 Sb\n0.553246 0.676837 0.872937 Sb\n0.446754 0.823163 0.372937 Sb\n0.946754 0.676837 0.627063 Sb\n0.750000 0.015546 0.750000 O\n0.250000 0.484454 0.250000 O\n0.250000 0.984454 0.250000 O\n0.750000 0.515546 0.750000 O\n0.849997 0.853735 0.941990 O\n0.349997 0.646265 0.058010 O\n0.650003 0.853735 0.558010 O\n0.150003 0.646265 0.441990 O\n0.150003 0.146265 0.058010 O\n0.650003 0.353735 0.941990 O\n0.349997 0.146265 0.441990 O\n0.849997 0.353735 0.558010 O\n",
"nsites": 20,
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"density": 5.355850121311344,
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"volume": 361.53167005083327,
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"formula_full": "Sb8 O12",
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{
"id": "mp-13494",
"created_at": "2022-09-04T14:46:27.283999Z",
"structure_string": "Nd3 Fe29\n1.0\n6.455912 -0.006329 0.550835\n0.758290 6.411227 0.550835\n-0.050608 -0.044930 10.509744\nNd Fe\n3 29\ndirect\n0.813359 0.813359 0.599258 Nd\n0.186641 0.186641 0.400742 Nd\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.811095 0.316165 0.596249 Fe\n0.500000 0.500000 0.500000 Fe\n0.291842 0.291842 0.859961 Fe\n0.708158 0.708158 0.140039 Fe\n0.520976 0.520976 0.747184 Fe\n0.479024 0.479024 0.252816 Fe\n0.316265 0.865709 0.196093 Fe\n0.134291 0.683735 0.803907 Fe\n0.683735 0.134291 0.803907 Fe\n0.865709 0.316265 0.196093 Fe\n0.539745 0.830447 0.375092 Fe\n0.169553 0.460255 0.624908 Fe\n0.460255 0.169553 0.624908 Fe\n0.830447 0.539745 0.375092 Fe\n0.639926 0.360074 0.000000 Fe\n0.360074 0.639926 0.000000 Fe\n0.280213 0.280213 0.106261 Fe\n0.719787 0.719787 0.893739 Fe\n0.097118 0.591121 0.197647 Fe\n0.408879 0.902882 0.802353 Fe\n0.902882 0.408879 0.802353 Fe\n0.591121 0.097118 0.197647 Fe\n0.904470 0.904470 0.290960 Fe\n0.095530 0.095530 0.709040 Fe\n0.316165 0.811095 0.596249 Fe\n0.188905 0.683835 0.403751 Fe\n0.683835 0.188905 0.403751 Fe\n",
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"volume": 435.37198825356455,
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"formula_full": "Nd3 Fe29",
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},
{
"id": "mp-1068803",
"created_at": "2022-09-04T14:46:27.286436Z",
"structure_string": "Yb1 Ga4\n1.0\n3.053235 3.080948 0.000000\n-3.053235 3.080948 0.000000\n0.000000 2.953850 5.355930\nYb Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.405114 0.405114 0.230723 Ga\n0.594886 0.594886 0.769277 Ga\n0.767805 0.232195 0.500000 Ga\n0.232195 0.767805 0.500000 Ga\n",
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"volume": 100.76494879359,
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"formula_full": "Yb1 Ga4",
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