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{
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{
"id": "mp-30800",
"created_at": "2022-09-04T14:40:27.054035Z",
"structure_string": "Nd2 Zn4\n1.0\n-2.303974 3.729949 3.780886\n2.303974 -3.729949 3.780886\n2.303974 3.729949 -3.780886\nNd Zn\n2 4\ndirect\n0.211076 0.461076 0.750000 Nd\n0.788924 0.538924 0.250000 Nd\n0.220379 0.165388 0.054991 Zn\n0.779621 0.834612 0.945009 Zn\n0.610397 0.165388 0.445009 Zn\n0.389603 0.834612 0.554991 Zn\n",
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{
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"structure_string": "B3 N3 Cl6\n1.0\n4.571307 -4.552799 0.000000\n4.571307 4.552799 0.000000\n0.036940 0.000000 6.451625\nB N Cl\n3 3 6\ndirect\n0.934688 0.182660 0.877980 B\n0.182660 0.877980 0.934688 B\n0.877980 0.934688 0.182660 B\n0.060288 0.822707 0.114536 N\n0.822707 0.114536 0.060288 N\n0.114536 0.060288 0.822707 N\n0.856814 0.397380 0.731548 Cl\n0.397380 0.731548 0.856814 Cl\n0.731548 0.856814 0.397380 Cl\n0.134044 0.610066 0.256288 Cl\n0.610066 0.256288 0.134044 Cl\n0.256288 0.134044 0.610066 Cl\n",
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"formula_full": "B3 N3 Cl6",
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"updated_at": "2021-11-28T01:35:00.835000Z",
"spacegroup": 146
},
{
"id": "mp-1183107",
"created_at": "2022-09-04T14:40:27.045160Z",
"structure_string": "Ac6 I2\n1.0\n3.961811 -6.862057 0.000000\n3.961811 6.862057 0.000000\n0.000000 0.000000 6.043381\nAc I\n6 2\ndirect\n0.168776 0.337551 0.250000 Ac\n0.662449 0.831224 0.250000 Ac\n0.168776 0.831224 0.250000 Ac\n0.831224 0.662449 0.750000 Ac\n0.337551 0.168776 0.750000 Ac\n0.831224 0.168776 0.750000 Ac\n0.333333 0.666667 0.750000 I\n0.666667 0.333333 0.250000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"I"
],
"chemical_system": "Ac-I",
"density": 8.165467581750958,
"density_atomic": 0.024346242404384478,
"volume": 328.5928015963273,
"volume_molar": 24.73540129919795,
"formula_full": "Ac6 I2",
"formula_reduced": "Ac3I",
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"updated_at": "2021-11-28T01:34:48.214000Z",
"spacegroup": 194
},
{
"id": "mp-866034",
"created_at": "2022-09-04T14:40:27.040618Z",
"structure_string": "Gd1 Cd1 Pd2\n1.0\n0.000000 3.419386 3.419386\n3.419386 0.000000 3.419386\n3.419386 3.419386 0.000000\nGd Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Gd-Pd",
"density": 10.02012021354793,
"density_atomic": 0.0500248284492343,
"volume": 79.96029419789495,
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"formula_full": "Gd1 Cd1 Pd2",
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"energy": -28.01375176,
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"updated_at": "2021-11-28T01:34:55.636000Z",
"spacegroup": 225
},
{
"id": "mp-1212408",
"created_at": "2022-09-04T14:40:27.037619Z",
"structure_string": "Mn2 Al4 P4 H40 O32\n1.0\n-7.084220 -0.005690 -0.033410\n3.556871 -9.227217 -3.219317\n-0.020559 0.028008 10.665943\nMn Al P H O\n2 4 4 40 32\ndirect\n0.628114 0.778130 0.510697 Mn\n0.371886 0.221870 0.489303 Mn\n0.740127 0.750278 0.002050 Al\n0.259873 0.249722 0.997950 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.434184 0.590654 0.181060 P\n0.565816 0.409346 0.818940 P\n0.863304 0.954247 0.825744 P\n0.136696 0.045753 0.174256 P\n0.282186 0.815243 0.484570 H\n0.717814 0.184757 0.515430 H\n0.786883 0.046163 0.155369 H\n0.213117 0.953837 0.844631 H\n0.020650 0.323416 0.285113 H\n0.979350 0.676584 0.714887 H\n0.877945 0.614006 0.384183 H\n0.122055 0.385994 0.615817 H\n0.832457 0.375352 0.157734 H\n0.167543 0.624648 0.842266 H\n0.401368 0.549515 0.602762 H\n0.598632 0.450485 0.397238 H\n0.151195 0.891222 0.350383 H\n0.848805 0.108778 0.649617 H\n0.426692 0.784464 0.056276 H\n0.573308 0.215536 0.943724 H\n0.904403 0.970568 0.370990 H\n0.095597 0.029432 0.629010 H\n0.076866 0.760559 0.056615 H\n0.923134 0.239442 0.943385 H\n0.572946 0.665360 0.718759 H\n0.427054 0.334640 0.281241 H\n0.350219 0.875551 0.752283 H\n0.649781 0.124449 0.247717 H\n0.684926 0.451789 0.131318 H\n0.315074 0.548211 0.868682 H\n0.149681 0.615314 0.382203 H\n0.850319 0.384686 0.617797 H\n0.105533 0.360932 0.462219 H\n0.894467 0.639068 0.537781 H\n0.107554 0.811749 0.341617 H\n0.892446 0.188251 0.658383 H\n0.107098 0.642012 0.335076 H\n0.892902 0.357988 0.664924 H\n0.002607 0.390093 0.328840 H\n0.997393 0.609907 0.671160 H\n0.358368 0.969795 0.589309 H\n0.641632 0.030205 0.410691 H\n0.715746 0.833112 0.284882 H\n0.284254 0.166888 0.715118 H\n0.847470 0.920486 0.672637 O\n0.152530 0.079514 0.327363 O\n0.383615 0.875841 0.562013 O\n0.616385 0.124159 0.437987 O\n0.484818 0.653372 0.641054 O\n0.515182 0.346628 0.358946 O\n0.913897 0.941050 0.120133 O\n0.086103 0.058950 0.879867 O\n0.954471 0.675082 0.015644 O\n0.045529 0.324918 0.984356 O\n0.630711 0.700523 0.153626 O\n0.369289 0.299477 0.846374 O\n0.832711 0.466101 0.148336 O\n0.167289 0.533899 0.851664 O\n0.282780 0.969340 0.108699 O\n0.717220 0.030660 0.891301 O\n0.524838 0.826263 0.002490 O\n0.475162 0.173737 0.997510 O\n0.178478 0.190731 0.147589 O\n0.821522 0.809269 0.852411 O\n0.244541 0.604599 0.121170 O\n0.755459 0.395401 0.878830 O\n0.763347 0.911172 0.377199 O\n0.236653 0.088828 0.622801 O\n0.447766 0.627323 0.332528 O\n0.552234 0.372677 0.667472 O\n0.699701 0.107425 0.160371 O\n0.300299 0.892575 0.839629 O\n0.437698 0.434520 0.115726 O\n0.562302 0.565480 0.884274 O\n0.197920 0.377093 0.539016 O\n0.802080 0.622907 0.460984 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
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"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Mn-O-P",
"density": 2.130513815554324,
"density_atomic": 0.11768298712797999,
"volume": 696.7872077450344,
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"formula_full": "Mn2 Al4 P4 H40 O32",
"formula_reduced": "MnAl2P2(H5O4)4",
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"updated_at": "2021-11-28T01:35:01.068000Z",
"spacegroup": 2
},
{
"id": "mp-625857",
"created_at": "2022-09-04T14:40:27.034004Z",
"structure_string": "Zn4 H8 O8\n1.0\n8.805250 0.000000 0.000000\n0.000000 4.798998 0.000000\n0.000000 0.033201 5.055853\nZn H O\n4 8 8\ndirect\n0.633502 0.680119 0.860031 Zn\n0.381793 0.813812 0.355010 Zn\n0.881793 0.186188 0.644990 Zn\n0.133502 0.319881 0.139969 Zn\n0.597526 0.480685 0.327180 H\n0.413652 0.005378 0.821033 H\n0.913652 0.994622 0.178967 H\n0.097526 0.519315 0.672820 H\n0.909103 0.721963 0.872637 H\n0.104801 0.786257 0.361793 H\n0.604801 0.213743 0.638207 H\n0.409103 0.278037 0.127363 H\n0.527490 0.549500 0.183081 O\n0.485682 0.937822 0.680658 O\n0.985682 0.062178 0.319342 O\n0.027490 0.450500 0.816919 O\n0.832027 0.873944 0.900311 O\n0.180085 0.631440 0.392009 O\n0.680085 0.368560 0.607991 O\n0.332027 0.126056 0.099689 O\n",
"nsites": 20,
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"density": 3.0910940869079284,
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"formula_full": "Zn4 H8 O8",
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{
"id": "mp-1211691",
"created_at": "2022-09-04T14:40:27.033406Z",
"structure_string": "K8 Tb4 F20\n1.0\n6.696101 0.000000 0.000000\n0.000000 7.329765 0.000000\n0.000000 0.000000 11.024859\nK Tb F\n8 4 20\ndirect\n0.528228 0.497446 0.827742 K\n0.471772 0.502554 0.172258 K\n0.028228 0.502554 0.672258 K\n0.471772 0.997446 0.172258 K\n0.971772 0.497446 0.327742 K\n0.528228 0.002554 0.827742 K\n0.971772 0.002554 0.327742 K\n0.028228 0.997446 0.672258 K\n0.564864 0.750000 0.501510 Tb\n0.435136 0.250000 0.498490 Tb\n0.064864 0.250000 0.998490 Tb\n0.935136 0.750000 0.001510 Tb\n0.834660 0.750000 0.808405 F\n0.165340 0.250000 0.191595 F\n0.334660 0.250000 0.691595 F\n0.665340 0.750000 0.308404 F\n0.366696 0.750000 0.662366 F\n0.633304 0.250000 0.337634 F\n0.866696 0.250000 0.837634 F\n0.133304 0.750000 0.162366 F\n0.894716 0.750000 0.512687 F\n0.105284 0.250000 0.487313 F\n0.394716 0.250000 0.987313 F\n0.605284 0.750000 0.012687 F\n0.643943 0.033480 0.578974 F\n0.356057 0.966520 0.421026 F\n0.143943 0.966520 0.921026 F\n0.356057 0.533480 0.421026 F\n0.856057 0.033480 0.078974 F\n0.643943 0.466520 0.578974 F\n0.856057 0.466520 0.078974 F\n0.143943 0.533480 0.921026 F\n",
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{
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"structure_string": "Yb3 Ti1\n1.0\n-2.522160 2.522160 5.068901\n2.522160 -2.522160 5.068901\n2.522160 2.522160 -5.068901\nYb Ti\n3 1\ndirect\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Ti\n",
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{
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"created_at": "2022-09-04T14:40:27.025256Z",
"structure_string": "Mg1 Si1 P2\n1.0\n0.000000 3.180500 3.180500\n3.180500 0.000000 3.180500\n3.180500 3.180500 0.000000\nMg Si P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 P\n0.250000 0.250000 0.250000 P\n",
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"volume": 64.34520597024999,
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"formula_full": "Mg1 Si1 P2",
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{
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"created_at": "2022-09-04T14:40:27.023330Z",
"structure_string": "Dy4 Mn4 Si4\n1.0\n4.099819 0.000000 0.000000\n0.000000 6.987467 0.000000\n0.000000 0.000000 7.550179\nDy Mn Si\n4 4 4\ndirect\n0.250000 0.007583 0.814018 Dy\n0.750000 0.992417 0.185982 Dy\n0.250000 0.507583 0.685982 Dy\n0.750000 0.492417 0.314018 Dy\n0.750000 0.862189 0.558781 Mn\n0.250000 0.137811 0.441219 Mn\n0.750000 0.362189 0.941219 Mn\n0.250000 0.637811 0.058781 Mn\n0.250000 0.289050 0.110075 Si\n0.750000 0.710950 0.889925 Si\n0.250000 0.789050 0.389925 Si\n0.750000 0.210950 0.610075 Si\n",
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{
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"updated_at": "2021-11-28T01:34:57.277000Z",
"spacegroup": 137
},
{
"id": "mp-756855",
"created_at": "2022-09-04T14:40:27.009414Z",
"structure_string": "Li5 Cr2 Ni3 O10\n1.0\n5.062160 0.000000 0.000000\n0.850588 5.026343 0.000000\n2.415158 2.059364 6.976983\nLi Cr Ni O\n5 2 3 10\ndirect\n0.504914 0.788415 0.402187 Li\n0.503557 0.595176 0.797221 Li\n0.000000 0.500000 0.500000 Li\n0.496443 0.404824 0.202779 Li\n0.495086 0.211585 0.597813 Li\n0.006394 0.890241 0.695818 Cr\n0.993606 0.109759 0.304182 Cr\n0.500000 0.000000 0.000000 Ni\n0.998671 0.301364 0.899022 Ni\n0.001329 0.698636 0.100978 Ni\n0.233346 0.948191 0.845448 O\n0.764294 0.663281 0.941364 O\n0.773443 0.870428 0.549725 O\n0.231228 0.775498 0.245297 O\n0.229605 0.568956 0.659156 O\n0.770395 0.431044 0.340844 O\n0.768772 0.224502 0.754703 O\n0.226557 0.129572 0.450275 O\n0.235706 0.336719 0.058636 O\n0.766654 0.051809 0.154552 O\n",
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"elements": [
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"formula_full": "Li5 Cr2 Ni3 O10",
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}
]
}