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{
"id": "mp-1224735",
"created_at": "2022-09-04T14:47:36.349149Z",
"structure_string": "K12 Ag4 As8 C1 Se20 O1\n1.0\n9.401804 0.000000 0.000000\n-0.040331 11.871659 0.000000\n-3.804980 -0.057056 12.648263\nK Ag As C Se O\n12 4 8 1 20 1\ndirect\n0.538204 0.285484 0.573471 K\n0.445606 0.797793 0.917248 K\n0.462861 0.703914 0.416811 K\n0.527866 0.199824 0.080373 K\n0.859675 0.850618 0.763674 K\n0.139024 0.364046 0.708027 K\n0.133531 0.124468 0.194436 K\n0.861660 0.626329 0.301344 K\n0.849972 0.251697 0.396336 K\n0.145008 0.748877 0.105361 K\n0.154908 0.743473 0.603452 K\n0.837518 0.257536 0.878797 K\n0.665311 0.992569 0.533707 Ag\n0.327197 0.492491 0.966040 Ag\n0.331130 0.007407 0.460762 Ag\n0.665226 0.508739 0.039262 Ag\n0.501571 0.079172 0.751331 As\n0.494745 0.568552 0.749229 As\n0.505773 0.925100 0.254507 As\n0.487866 0.427813 0.246825 As\n0.090813 0.054843 0.615228 As\n0.895559 0.553379 0.879658 As\n0.916515 0.942817 0.392854 As\n0.079871 0.444173 0.109460 As\n0.909756 0.040920 0.976327 C\n0.809058 0.809013 0.485621 Se\n0.183535 0.311899 0.013854 Se\n0.190380 0.185578 0.517027 Se\n0.796259 0.688009 0.975048 Se\n0.876168 0.142481 0.650073 Se\n0.111857 0.639155 0.846943 Se\n0.127275 0.852480 0.353464 Se\n0.866601 0.354343 0.146755 Se\n0.497394 0.903401 0.655400 Se\n0.500931 0.397191 0.849999 Se\n0.511862 0.101869 0.350390 Se\n0.485950 0.602788 0.149475 Se\n0.731215 0.991261 0.951820 Se\n0.341204 0.519406 0.567243 Se\n0.346041 0.966596 0.083420 Se\n0.650066 0.469591 0.417395 Se\n0.276763 0.066062 0.799859 Se\n0.721015 0.565732 0.693878 Se\n0.741546 0.929619 0.209780 Se\n0.250287 0.434100 0.292124 Se\n0.157428 0.525388 0.575912 O\n",
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],
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"formula_full": "K12 Ag4 As8 C1 Se20 O1",
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"updated_at": "2021-11-28T01:38:20.039000Z",
"spacegroup": 1
},
{
"id": "mp-864635",
"created_at": "2022-09-04T14:47:36.356501Z",
"structure_string": "Ag4 Cl6\n1.0\n6.405538 -3.351452 0.000000\n6.405538 3.351452 0.000000\n4.652018 0.000000 5.533703\nAg Cl\n4 6\ndirect\n0.843000 0.843000 0.843000 Ag\n0.657000 0.657000 0.657000 Ag\n0.343000 0.343000 0.343000 Ag\n0.157000 0.157000 0.157000 Ag\n0.250000 0.567635 0.932365 Cl\n0.567635 0.932365 0.250000 Cl\n0.932365 0.250000 0.567635 Cl\n0.067635 0.750000 0.432365 Cl\n0.432365 0.067635 0.750000 Cl\n0.750000 0.432365 0.067635 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 237.59344666177012,
"volume_molar": 14.308211794507317,
"formula_full": "Ag4 Cl6",
"formula_reduced": "Ag2Cl3",
"formula_anonymous": "A2B3",
"energy": -29.895405080000003,
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"updated_at": "2021-11-28T01:38:16.495000Z",
"spacegroup": 167
},
{
"id": "mp-1175410",
"created_at": "2022-09-04T14:47:36.435525Z",
"structure_string": "Li9 Co7 O16\n1.0\n5.070270 0.000000 0.000000\n-1.651366 5.598003 0.000000\n-1.725527 -0.551697 9.774994\nLi Co O\n9 7 16\ndirect\n0.498389 0.874464 0.625034 Li\n0.503493 0.375852 0.626434 Li\n0.501611 0.125536 0.374966 Li\n0.496507 0.624148 0.373566 Li\n0.492711 0.373221 0.120387 Li\n0.503186 0.876727 0.120681 Li\n0.507289 0.626779 0.879613 Li\n0.496814 0.123273 0.879319 Li\n0.000000 0.000000 0.000000 Li\n0.998158 0.752807 0.754130 Co\n0.000000 0.500000 0.000000 Co\n0.004220 0.248737 0.758970 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.001842 0.247193 0.245870 Co\n0.995780 0.751263 0.241030 Co\n0.212903 0.565530 0.681535 O\n0.229678 0.045400 0.691254 O\n0.227573 0.807149 0.435511 O\n0.226143 0.307120 0.427592 O\n0.227214 0.072522 0.196388 O\n0.224531 0.541567 0.182920 O\n0.228038 0.320206 0.932493 O\n0.219374 0.788110 0.926596 O\n0.772427 0.192851 0.564489 O\n0.773857 0.692880 0.572408 O\n0.787097 0.434470 0.318465 O\n0.770322 0.954600 0.308746 O\n0.771962 0.679794 0.067507 O\n0.780626 0.211890 0.073404 O\n0.772786 0.927478 0.803612 O\n0.775469 0.458433 0.817080 O\n",
"nsites": 32,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-O",
"density": 4.375028321096011,
"density_atomic": 0.1153371631221334,
"volume": 277.4474344068477,
"volume_molar": 5.221335948434075,
"formula_full": "Li9 Co7 O16",
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"formula_anonymous": "A7B9C16",
"energy": -200.80918863,
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"spacegroup": 2
},
{
"id": "mp-1218673",
"created_at": "2022-09-04T14:47:36.357992Z",
"structure_string": "Sr4 Zn51\n1.0\n14.310878 -4.362261 0.000000\n14.310878 4.362261 0.000000\n12.981168 0.000000 7.437730\nSr Zn\n4 51\ndirect\n0.875002 0.875002 0.875002 Sr\n0.375596 0.375596 0.375596 Sr\n0.124998 0.124998 0.124998 Sr\n0.624404 0.624404 0.624404 Sr\n0.718139 0.479766 0.081934 Zn\n0.219018 0.979041 0.580717 Zn\n0.400891 0.158826 0.039198 Zn\n0.900599 0.659750 0.539758 Zn\n0.281861 0.520234 0.918066 Zn\n0.780982 0.020959 0.419283 Zn\n0.599109 0.841174 0.960802 Zn\n0.099401 0.340250 0.460242 Zn\n0.822189 0.237427 0.469022 Zn\n0.331869 0.729775 0.967623 Zn\n0.295195 0.413797 0.645032 Zn\n0.789628 0.907608 0.151347 Zn\n0.704805 0.586203 0.354968 Zn\n0.210372 0.092392 0.848653 Zn\n0.177811 0.762573 0.530978 Zn\n0.668131 0.270225 0.032377 Zn\n0.158826 0.039198 0.400891 Zn\n0.659750 0.539758 0.900599 Zn\n0.479766 0.081934 0.718139 Zn\n0.979041 0.580717 0.219018 Zn\n0.841174 0.960802 0.599109 Zn\n0.340250 0.460242 0.099401 Zn\n0.520234 0.918066 0.281861 Zn\n0.020959 0.419283 0.780982 Zn\n0.413797 0.645032 0.295195 Zn\n0.907608 0.151347 0.789628 Zn\n0.237427 0.469022 0.822189 Zn\n0.729775 0.967623 0.331869 Zn\n0.762573 0.530978 0.177811 Zn\n0.270225 0.032377 0.668131 Zn\n0.586203 0.354968 0.704805 Zn\n0.092392 0.848653 0.210372 Zn\n0.918066 0.281861 0.520234 Zn\n0.419283 0.780982 0.020959 Zn\n0.960802 0.599109 0.841174 Zn\n0.460242 0.099401 0.340250 Zn\n0.081934 0.718139 0.479766 Zn\n0.580717 0.219018 0.979041 Zn\n0.039198 0.400891 0.158826 Zn\n0.539758 0.900599 0.659750 Zn\n0.354968 0.704805 0.586203 Zn\n0.848653 0.210372 0.092392 Zn\n0.530978 0.177811 0.762573 Zn\n0.032377 0.668131 0.270225 Zn\n0.469022 0.822189 0.237427 Zn\n0.967623 0.331869 0.729775 Zn\n0.645032 0.295195 0.413797 Zn\n0.151347 0.789628 0.907608 Zn\n0.000000 0.000000 0.000000 Zn\n0.750071 0.750071 0.750071 Zn\n0.249929 0.249929 0.249929 Zn\n",
"nsites": 55,
"nelements": 2,
"elements": [
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],
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"density": 6.5916788188473285,
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"volume": 928.6420182865639,
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"formula_full": "Sr4 Zn51",
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"energy": -79.99826991,
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"updated_at": "2021-11-28T01:38:19.720000Z",
"spacegroup": 148
},
{
"id": "mp-1184586",
"created_at": "2022-09-04T14:47:36.467244Z",
"structure_string": "Hf2 Co1 Os1\n1.0\n0.000000 3.226623 3.226623\n3.226623 0.000000 3.226623\n3.226623 3.226623 0.000000\nHf Co Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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],
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"density": 14.981305489603814,
"density_atomic": 0.05953677692158721,
"volume": 67.18536351519653,
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"formula_full": "Hf2 Co1 Os1",
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"spacegroup": 225
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{
"id": "mp-1174864",
"created_at": "2022-09-04T14:47:36.667513Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-2.933504 0.000000 0.000000\n1.444328 7.563701 0.000000\n-0.074329 -3.133285 -9.672241\nLi Mn Co O\n7 2 3 12\ndirect\n0.993563 0.492193 0.757239 Li\n0.332905 0.169966 0.254720 Li\n0.667095 0.830034 0.745280 Li\n0.341204 0.176721 0.754765 Li\n0.658796 0.823279 0.245235 Li\n0.006437 0.507807 0.242761 Li\n0.500000 0.500000 0.000000 Li\n0.166835 0.825229 0.004007 Mn\n0.833165 0.174771 0.995993 Mn\n0.500000 0.500000 0.500000 Co\n0.165894 0.832686 0.500558 Co\n0.834106 0.167314 0.499442 Co\n0.602625 0.691835 0.890377 O\n0.916534 0.334010 0.382803 O\n0.255740 0.011059 0.893010 O\n0.906493 0.317790 0.881327 O\n0.245025 0.003733 0.385941 O\n0.574768 0.664567 0.383989 O\n0.425232 0.335433 0.616011 O\n0.744260 0.988941 0.106990 O\n0.083466 0.665990 0.617197 O\n0.754975 0.996267 0.614059 O\n0.093507 0.682210 0.118673 O\n0.397375 0.308165 0.109623 O\n",
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{
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"structure_string": "Y4 B16 Ru16\n1.0\n-3.748828 3.748828 7.530727\n3.748828 -3.748828 7.530727\n3.748828 3.748828 -7.530727\nY B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.250000 0.250000 0.000000 Y\n0.027941 0.500336 0.191316 B\n0.663375 0.190980 0.191316 B\n0.999664 0.472059 0.808684 B\n0.222059 0.913375 0.972395 B\n0.940980 0.249664 0.027605 B\n0.250336 0.559020 0.972395 B\n0.586625 0.277941 0.027605 B\n0.309020 0.836625 0.808684 B\n0.722059 0.749664 0.308684 B\n0.086625 0.059020 0.308684 B\n0.750336 0.777941 0.691316 B\n0.527941 0.336625 0.527605 B\n0.809020 0.000336 0.472395 B\n0.499664 0.690980 0.527605 B\n0.163375 0.972059 0.472395 B\n0.440980 0.413375 0.691316 B\n0.836212 0.303705 0.763512 Ru\n0.427300 0.959807 0.763512 Ru\n0.196295 0.663788 0.236488 Ru\n0.413788 0.677300 0.967493 Ru\n0.709807 0.446295 0.032507 Ru\n0.053705 0.790193 0.967493 Ru\n0.822700 0.086212 0.032507 Ru\n0.540193 0.072700 0.236488 Ru\n0.913788 0.946295 0.736488 Ru\n0.322700 0.290193 0.736488 Ru\n0.553705 0.586212 0.263512 Ru\n0.336212 0.572700 0.532507 Ru\n0.040193 0.803705 0.467493 Ru\n0.696295 0.459807 0.532507 Ru\n0.927300 0.163788 0.467493 Ru\n0.209807 0.177300 0.263512 Ru\n",
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"spacegroup": 142
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{
"id": "mp-9159",
"created_at": "2022-09-04T14:47:36.872804Z",
"structure_string": "Li4 Np1 O5\n1.0\n-3.376838 3.376838 2.220940\n3.376838 -3.376838 2.220940\n3.376838 3.376838 -2.220940\nLi Np O\n4 1 5\ndirect\n0.189649 0.586865 0.776514 Li\n0.586865 0.810351 0.397215 Li\n0.413135 0.189649 0.602785 Li\n0.810351 0.413135 0.223486 Li\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.000000 O\n0.913231 0.715113 0.628344 O\n0.284887 0.913231 0.198118 O\n0.086769 0.284887 0.371656 O\n0.715113 0.086769 0.801882 O\n",
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"formula_full": "Li4 Np1 O5",
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{
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{
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{
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}