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{
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"results": [
{
"id": "mp-1222037",
"created_at": "2022-09-04T14:46:25.211836Z",
"structure_string": "Mg1 In2\n1.0\n-1.678851 1.678851 6.631054\n1.678851 -1.678851 6.631054\n1.678851 1.678851 -6.631054\nMg In\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.339334 0.339334 0.000000 In\n0.660666 0.660666 0.000000 In\n",
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"formula_full": "Mg1 In2",
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{
"id": "mp-559106",
"created_at": "2022-09-04T14:46:25.239816Z",
"structure_string": "K2 Li6 Pb2 O8\n1.0\n-6.029632 0.000000 0.000000\n-0.192878 -6.026646 0.000000\n2.180264 2.023490 6.422195\nK Li Pb O\n2 6 2 8\ndirect\n0.512415 0.986594 0.249897 K\n0.487585 0.013406 0.750103 K\n0.049007 0.131204 0.909048 Li\n0.950993 0.868796 0.090952 Li\n0.684885 0.461571 0.157035 Li\n0.064935 0.164333 0.445712 Li\n0.935065 0.835667 0.554288 Li\n0.315115 0.538429 0.842965 Li\n0.754965 0.507682 0.702137 Pb\n0.245035 0.492318 0.297863 Pb\n0.363625 0.359112 0.563495 O\n0.882163 0.174423 0.635510 O\n0.117837 0.825577 0.364490 O\n0.654105 0.671749 0.968456 O\n0.345895 0.328251 0.031544 O\n0.058707 0.766831 0.830741 O\n0.941293 0.233169 0.169259 O\n0.636375 0.640888 0.436505 O\n",
"nsites": 18,
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"elements": [
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"Li",
"Pb",
"O"
],
"chemical_system": "K-Li-O-Pb",
"density": 4.712084679195278,
"density_atomic": 0.07712985727744279,
"volume": 233.3726605412018,
"volume_molar": 7.807794507304529,
"formula_full": "K2 Li6 Pb2 O8",
"formula_reduced": "KLi3PbO4",
"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:37:38.182000Z",
"spacegroup": 2
},
{
"id": "mp-1219185",
"created_at": "2022-09-04T14:46:25.242737Z",
"structure_string": "Sm2 Si3 Ge1\n1.0\n0.000000 -4.029056 0.000000\n-4.076718 0.000000 0.000000\n-2.038359 -2.014527 -7.617957\nSm Si Ge\n2 3 1\ndirect\n0.878448 0.628448 0.743105 Sm\n0.123091 0.373091 0.253818 Sm\n0.462815 0.212815 0.574370 Si\n0.541738 0.791738 0.416525 Si\n0.699691 0.949691 0.100619 Si\n0.294218 0.044218 0.911565 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Si",
"Ge"
],
"chemical_system": "Ge-Si-Sm",
"density": 6.072930081735313,
"density_atomic": 0.047951120368894325,
"volume": 125.12742046152843,
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"formula_full": "Sm2 Si3 Ge1",
"formula_reduced": "Sm2Si3Ge",
"formula_anonymous": "AB2C3",
"energy": -33.74584252,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:31.825000Z",
"spacegroup": 44
},
{
"id": "mp-1175219",
"created_at": "2022-09-04T14:46:25.244465Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.817191 0.000000 0.000000\n2.891236 5.168837 0.000000\n2.883675 0.406295 7.159149\nLi Mn Co O\n7 4 1 12\ndirect\n0.997680 0.505121 0.007512 Li\n0.996566 0.169790 0.337202 Li\n0.001555 0.827664 0.655731 Li\n0.500432 0.000466 0.999305 Li\n0.502445 0.665764 0.338560 Li\n0.502557 0.331867 0.661964 Li\n0.994436 0.668805 0.336725 Li\n0.001975 0.995678 0.001040 Mn\n0.501426 0.163094 0.336341 Mn\n0.998765 0.339741 0.661827 Mn\n0.491752 0.509147 0.003201 Mn\n0.504950 0.826861 0.663673 Co\n0.247977 0.139600 0.818928 O\n0.260249 0.811327 0.143893 O\n0.261028 0.462059 0.492057 O\n0.722861 0.675480 0.839634 O\n0.719500 0.347727 0.173596 O\n0.725993 0.002372 0.501170 O\n0.742320 0.871753 0.172441 O\n0.743657 0.518465 0.520892 O\n0.746994 0.196488 0.848601 O\n0.275685 0.331139 0.163268 O\n0.282235 0.986441 0.490857 O\n0.276962 0.653151 0.831578 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.005629095950216,
"density_atomic": 0.11149199330688774,
"volume": 215.2620945069903,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.1036002,
"energy_per_atom": -6.920983341666666,
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"updated_at": "2021-11-28T01:37:30.204000Z",
"spacegroup": 1
},
{
"id": "mp-863018",
"created_at": "2022-09-04T14:46:25.245004Z",
"structure_string": "Si2 H18 C6 Cl2\n1.0\n7.988406 0.000000 0.000000\n0.000000 6.608991 0.000000\n0.000000 0.126066 6.920110\nSi H C Cl\n2 18 6 2\ndirect\n0.750000 0.314919 0.314593 Si\n0.250000 0.685081 0.685407 Si\n0.947186 0.297333 0.036279 H\n0.552814 0.297333 0.036279 H\n0.953172 0.072102 0.181257 H\n0.546828 0.072102 0.181257 H\n0.443252 0.294274 0.260677 H\n0.056748 0.294274 0.260677 H\n0.361865 0.710137 0.351476 H\n0.138135 0.710137 0.351476 H\n0.250000 0.933345 0.412262 H\n0.750000 0.066655 0.587738 H\n0.861865 0.289863 0.648524 H\n0.638135 0.289863 0.648524 H\n0.943252 0.705726 0.739323 H\n0.556748 0.705726 0.739323 H\n0.453172 0.927898 0.818743 H\n0.046828 0.927898 0.818743 H\n0.447186 0.702667 0.963721 H\n0.052814 0.702667 0.963721 H\n0.945042 0.238290 0.185774 C\n0.554958 0.238290 0.185774 C\n0.250000 0.767084 0.425383 C\n0.750000 0.232916 0.574617 C\n0.445042 0.761710 0.814226 C\n0.054958 0.761710 0.814226 C\n0.750000 0.635510 0.315284 Cl\n0.250000 0.364490 0.684716 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Si",
"density": 0.9875720664367857,
"density_atomic": 0.0766389848967731,
"volume": 365.34930672312373,
"volume_molar": 7.857803398768091,
"formula_full": "Si2 H18 C6 Cl2",
"formula_reduced": "SiH9C3Cl",
"formula_anonymous": "ABC3D9",
"energy": -141.58097178,
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"updated_at": "2021-11-28T01:37:34.220000Z",
"spacegroup": 11
},
{
"id": "mp-1199328",
"created_at": "2022-09-04T14:46:25.181681Z",
"structure_string": "Ba6 U4 As8 O38\n1.0\n4.853014 9.816809 0.000000\n-4.853014 9.816809 0.000000\n0.000000 1.059526 9.782994\nBa U As O\n6 4 8 38\ndirect\n0.823077 0.912057 0.105453 Ba\n0.087943 0.176923 0.394547 Ba\n0.176923 0.087943 0.894547 Ba\n0.912057 0.823077 0.605453 Ba\n0.619265 0.380735 0.750000 Ba\n0.380735 0.619265 0.250000 Ba\n0.712696 0.649146 0.923228 U\n0.350854 0.287304 0.576772 U\n0.287304 0.350854 0.076772 U\n0.649146 0.712696 0.423228 U\n0.938255 0.441627 0.675100 As\n0.558373 0.061745 0.824900 As\n0.061745 0.558373 0.324900 As\n0.441627 0.938255 0.175100 As\n0.791743 0.291676 0.094397 As\n0.708324 0.208257 0.405603 As\n0.208257 0.708324 0.905603 As\n0.291676 0.791743 0.594397 As\n0.668778 0.479304 0.028189 O\n0.520696 0.331222 0.471811 O\n0.331222 0.520696 0.971811 O\n0.479304 0.668778 0.528189 O\n0.126756 0.300312 0.628075 O\n0.699688 0.873244 0.871925 O\n0.873244 0.699688 0.371925 O\n0.300312 0.126756 0.128075 O\n0.897820 0.604004 0.736433 O\n0.395996 0.102180 0.763567 O\n0.102180 0.395996 0.263567 O\n0.604004 0.897820 0.236433 O\n0.837032 0.481278 0.532514 O\n0.518722 0.162968 0.967486 O\n0.162968 0.518722 0.467486 O\n0.481278 0.837032 0.032514 O\n0.836944 0.621317 0.051628 O\n0.378683 0.163056 0.448372 O\n0.163056 0.378683 0.948372 O\n0.621317 0.836944 0.551628 O\n0.970256 0.222039 0.136170 O\n0.777961 0.029744 0.363830 O\n0.029744 0.777961 0.863830 O\n0.222039 0.970256 0.636170 O\n0.589220 0.676235 0.794154 O\n0.323765 0.410780 0.705846 O\n0.410780 0.323765 0.205846 O\n0.676235 0.589220 0.294154 O\n0.882725 0.369668 0.809560 O\n0.630332 0.117275 0.690440 O\n0.117275 0.630332 0.190440 O\n0.369668 0.882725 0.309560 O\n0.790027 0.175714 0.993062 O\n0.824286 0.209973 0.506938 O\n0.209973 0.824286 0.006938 O\n0.175714 0.790027 0.493062 O\n0.674791 0.325209 0.250000 O\n0.325209 0.674791 0.750000 O\n",
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],
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"formula_full": "Ba6 U4 As8 O38",
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"energy": -433.77785133,
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{
"id": "mp-973432",
"created_at": "2022-09-04T14:46:25.184338Z",
"structure_string": "Lu1 Sc1 Rh2\n1.0\n0.000000 3.298200 3.298200\n3.298200 0.000000 3.298200\n3.298200 3.298200 0.000000\nLu Sc Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"volume": 71.75645214033601,
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"formula_full": "Lu1 Sc1 Rh2",
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"spacegroup": 225
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{
"id": "mp-1206070",
"created_at": "2022-09-04T14:46:25.186325Z",
"structure_string": "Ba3 Ru1 F6\n1.0\n0.514177 1.038133 -6.423051\n-4.355223 -7.181574 0.066641\n-2.119629 6.197456 0.051604\nBa Ru F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ru\n0.749680 0.176190 0.422646 F\n0.250320 0.823809 0.577354 F\n0.748338 0.752545 0.576907 F\n0.251662 0.247455 0.423093 F\n0.154068 0.770899 0.000579 F\n0.845932 0.229101 0.999421 F\n",
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"formula_full": "Ba3 Ru1 F6",
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"energy": -56.48483721,
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},
{
"id": "mp-1093979",
"created_at": "2022-09-04T14:46:25.193373Z",
"structure_string": "Zr2 Cu1 Ru1\n1.0\n-4.996867 5.446885 7.675168\n4.996867 -5.446885 7.675168\n4.996867 5.446885 -7.675168\nZr Cu Ru\n2 1 1\ndirect\n0.000000 0.272977 0.272977 Zr\n0.000000 0.727023 0.727023 Zr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ru\n",
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"formula_full": "Zr2 Cu1 Ru1",
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"spacegroup": 71
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{
"id": "mp-1022578",
"created_at": "2022-09-04T14:46:25.197478Z",
"structure_string": "Mg12 Fe2 Ni2\n1.0\n4.614085 0.000000 0.000000\n0.000000 6.044421 0.000000\n0.000000 0.000000 10.089747\nMg Fe Ni\n12 2 2\ndirect\n0.000000 0.248873 0.584100 Mg\n0.000000 0.751127 0.584100 Mg\n0.500000 0.253130 0.408208 Mg\n0.500000 0.746870 0.408208 Mg\n0.500000 0.000000 0.675962 Mg\n0.500000 0.000000 0.175695 Mg\n0.000000 0.748873 0.084100 Mg\n0.000000 0.251127 0.084100 Mg\n0.500000 0.753130 0.908208 Mg\n0.500000 0.246870 0.908208 Mg\n0.500000 0.500000 0.175962 Mg\n0.500000 0.500000 0.675695 Mg\n0.000000 0.000000 0.831582 Fe\n0.000000 0.500000 0.331582 Fe\n0.000000 0.000000 0.332148 Ni\n0.000000 0.500000 0.832148 Ni\n",
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{
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"nsites": 92,
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"elements": [
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"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 1.8019808361847376,
"density_atomic": 0.10845752073941646,
"volume": 848.2583722436563,
"volume_molar": 5.55253404184758,
"formula_full": "Al4 H44 S4 O40",
"formula_reduced": "AlH11SO10",
"formula_anonymous": "ABC10D11",
"energy": -528.9508580099999,
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"total_magnetization": 0.0001912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.279000Z",
"spacegroup": 14
},
{
"id": "mp-23496",
"created_at": "2022-09-04T14:46:23.859692Z",
"structure_string": "Cs4 Ag8 I12\n1.0\n6.089290 0.000000 0.000000\n0.000000 11.672822 0.000000\n0.000000 0.000000 14.578492\nCs Ag I\n4 8 12\ndirect\n0.250000 0.994485 0.695571 Cs\n0.750000 0.005515 0.304429 Cs\n0.750000 0.494485 0.804429 Cs\n0.250000 0.505515 0.195571 Cs\n0.499276 0.330608 0.498628 Ag\n0.500724 0.830608 0.001372 Ag\n0.000724 0.169392 0.998628 Ag\n0.999276 0.669392 0.501372 Ag\n0.000724 0.330608 0.498628 Ag\n0.500724 0.669392 0.501372 Ag\n0.999276 0.830608 0.001372 Ag\n0.499276 0.169392 0.998628 Ag\n0.250000 0.797792 0.373797 I\n0.250000 0.702208 0.873797 I\n0.750000 0.202208 0.626203 I\n0.750000 0.297792 0.126203 I\n0.250000 0.214538 0.362633 I\n0.750000 0.785462 0.637367 I\n0.750000 0.714538 0.137367 I\n0.250000 0.285462 0.862633 I\n0.250000 0.497891 0.612666 I\n0.750000 0.502109 0.387334 I\n0.750000 0.997891 0.887334 I\n0.250000 0.002109 0.112666 I\n",
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"volume": 1036.2275234386195,
"volume_molar": 26.00128335638986,
"formula_full": "Cs4 Ag8 I12",
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}
]
}