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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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{
"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",
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],
"chemical_system": "K-Li-O-Pb",
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"density_atomic": 0.07712985727744279,
"volume": 233.3726605412018,
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"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,
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"elements": [
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],
"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,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"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,
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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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"formula_full": "Ba6 U4 As8 O38",
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"energy": -433.77785133,
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{
"id": "mp-973432",
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"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",
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"formula_full": "Lu1 Sc1 Rh2",
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{
"id": "mp-1206070",
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"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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{
"id": "mp-1093979",
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"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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{
"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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}
]
}