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{
"id": "mp-1391284",
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"structure_string": "Li1 Mn1 V1 P2 O8 F2\n1.0\n5.191618 0.000000 0.000000\n-0.641887 5.230456 0.000000\n-1.884251 -2.639386 6.630731\nLi Mn V P O F\n1 1 1 2 8 2\ndirect\n0.921345 0.389686 0.177115 Li\n0.506292 0.996346 0.504202 Mn\n0.999041 0.004332 0.993137 V\n0.440629 0.358328 0.759292 P\n0.555079 0.643782 0.241363 P\n0.274383 0.225128 0.911418 O\n0.360581 0.220404 0.603195 O\n0.365085 0.663543 0.664559 O\n0.241977 0.669175 0.131577 O\n0.747627 0.315063 0.891877 O\n0.643901 0.337038 0.335823 O\n0.646929 0.790727 0.391527 O\n0.719485 0.760969 0.086728 O\n0.117448 0.067960 0.245821 F\n0.879254 0.941414 0.750950 F\n",
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{
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"structure_string": "Ba4 Eu2 Cu6 O13\n1.0\n0.000000 3.955178 12.068780\n3.882623 0.000000 12.068780\n3.882623 3.955178 0.000000\nBa Eu Cu O\n4 2 6 13\ndirect\n0.838151 0.352203 0.161849 Ba\n0.352203 0.838151 0.647797 Ba\n0.161849 0.647797 0.838151 Ba\n0.647797 0.161849 0.352203 Ba\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.929459 0.427256 0.572744 Cu\n0.427256 0.929459 0.070541 Cu\n0.070541 0.572744 0.427256 Cu\n0.572744 0.070541 0.929459 Cu\n0.261237 0.738763 0.261237 Cu\n0.738763 0.261237 0.738763 Cu\n0.846196 0.303690 0.696310 O\n0.303690 0.846196 0.153804 O\n0.153804 0.696310 0.303690 O\n0.696310 0.153804 0.846196 O\n0.186666 0.186666 0.313334 O\n0.686666 0.686666 0.813334 O\n0.313334 0.313334 0.186666 O\n0.813334 0.813334 0.686666 O\n0.684844 0.684844 0.315156 O\n0.186773 0.186773 0.813227 O\n0.813227 0.813227 0.186773 O\n0.315156 0.315156 0.684844 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Ba4 Eu2 Cu6 O13",
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{
"id": "mp-1023001",
"created_at": "2022-09-04T14:39:59.197389Z",
"structure_string": "Y2 Mg12 Ti2\n1.0\n5.156442 0.000000 0.000000\n0.000000 6.510700 0.000000\n0.000000 0.000000 11.263013\nY Mg Ti\n2 12 2\ndirect\n0.500000 0.000000 0.834532 Y\n0.500000 0.500000 0.334532 Y\n0.500000 0.248102 0.582792 Mg\n0.500000 0.751898 0.582792 Mg\n0.000000 0.236400 0.412534 Mg\n0.000000 0.763600 0.412534 Mg\n0.000000 0.000000 0.662385 Mg\n0.000000 0.000000 0.173324 Mg\n0.500000 0.748102 0.082792 Mg\n0.500000 0.251898 0.082792 Mg\n0.000000 0.736400 0.912534 Mg\n0.000000 0.263600 0.912534 Mg\n0.000000 0.500000 0.162385 Mg\n0.000000 0.500000 0.673324 Mg\n0.500000 0.000000 0.339112 Ti\n0.500000 0.500000 0.839112 Ti\n",
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"density": 2.482122569376516,
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"formula_full": "Y2 Mg12 Ti2",
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"spacegroup": 38
},
{
"id": "mp-1235250",
"created_at": "2022-09-04T14:39:59.199957Z",
"structure_string": "Ba2 Li1 Ni2 O6\n1.0\n5.683648 0.000000 0.000000\n-2.841824 4.922183 0.000000\n0.000000 0.000000 5.206719\nBa Li Ni O\n2 1 2 6\ndirect\n0.666667 0.333334 0.766795 Ba\n0.333333 0.666666 0.260308 Ba\n0.666667 0.333333 0.265752 Li\n0.000000 0.000000 0.487765 Ni\n0.000000 0.000000 0.985169 Ni\n0.846895 0.153105 0.235438 O\n0.700391 0.850196 0.736892 O\n0.149805 0.299609 0.736892 O\n0.846894 0.693790 0.235438 O\n0.149805 0.850196 0.736892 O\n0.306208 0.153105 0.235438 O\n",
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"formula_full": "Ba2 Li1 Ni2 O6",
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{
"id": "mp-766568",
"created_at": "2022-09-04T14:39:59.206609Z",
"structure_string": "Li4 Co3 Ni3 P6 O24\n1.0\n8.298651 0.000000 0.000000\n3.764685 7.524985 0.000000\n3.762345 2.414582 7.131112\nLi Co Ni P O\n4 3 3 6 24\ndirect\n0.252282 0.642541 0.853420 Li\n0.739544 0.353023 0.147380 Li\n0.352749 0.144938 0.739411 Li\n0.144082 0.737844 0.353603 Li\n0.989261 0.004762 0.998342 Co\n0.143049 0.144029 0.145959 Co\n0.509248 0.498869 0.497209 Co\n0.642441 0.644185 0.643431 Ni\n0.858621 0.854962 0.854919 Ni\n0.354124 0.351515 0.353487 Ni\n0.947044 0.548553 0.252671 P\n0.551905 0.247616 0.952776 P\n0.249620 0.951757 0.549408 P\n0.753404 0.046263 0.454253 P\n0.446833 0.751757 0.044156 P\n0.054196 0.456123 0.753896 P\n0.527421 0.314670 0.106100 O\n0.318908 0.105009 0.524501 O\n0.102695 0.521259 0.322721 O\n0.945114 0.739416 0.089510 O\n0.985379 0.386376 0.185981 O\n0.750030 0.565766 0.402596 O\n0.749731 0.097297 0.927874 O\n0.546893 0.410801 0.762412 O\n0.822432 0.010845 0.608226 O\n0.396710 0.751020 0.569562 O\n0.909401 0.072283 0.250854 O\n0.611826 0.812958 0.995216 O\n0.388825 0.175883 0.994763 O\n0.101425 0.926761 0.750741 O\n0.599570 0.246893 0.429925 O\n0.181294 0.989509 0.388520 O\n0.432222 0.595051 0.244562 O\n0.245146 0.909629 0.075529 O\n0.253065 0.427622 0.596622 O\n0.041101 0.604528 0.818044 O\n0.072418 0.253069 0.910798 O\n0.890257 0.499458 0.693246 O\n0.685658 0.893296 0.483149 O\n0.454077 0.688865 0.897225 O\n",
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"formula_full": "Li4 Co3 Ni3 P6 O24",
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{
"id": "mp-510219",
"created_at": "2022-09-04T14:39:59.219092Z",
"structure_string": "Sn4 Ru2\n1.0\n-3.223370 3.223370 2.903340\n3.223370 -3.223370 2.903340\n3.223370 3.223370 -2.903340\nSn Ru\n4 2\ndirect\n0.663032 0.163032 0.826063 Sn\n0.163032 0.336968 0.500000 Sn\n0.836968 0.663032 0.500000 Sn\n0.336968 0.836968 0.173937 Sn\n0.750000 0.750000 0.000000 Ru\n0.250000 0.250000 0.000000 Ru\n",
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"formula_full": "Sn4 Ru2",
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{
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"structure_string": "Eu1 Al1 Si1\n1.0\n2.121845 -3.675143 0.000000\n2.121845 3.675143 0.000000\n0.000000 0.000000 4.478341\nEu Al Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Eu\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.500000 Si\n",
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{
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"structure_string": "V5 Sb4\n1.0\n-4.945645 4.945645 1.722169\n4.945645 -4.945645 1.722169\n4.945645 4.945645 -1.722169\nV Sb\n5 4\ndirect\n0.000000 0.000000 0.000000 V\n0.681921 0.385828 0.067749 V\n0.385828 0.318079 0.703907 V\n0.614172 0.681921 0.296093 V\n0.318079 0.614172 0.932251 V\n0.936978 0.290036 0.227014 Sb\n0.290036 0.063022 0.353058 Sb\n0.709964 0.936978 0.646942 Sb\n0.063022 0.709964 0.772986 Sb\n",
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{
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{
"id": "mp-776447",
"created_at": "2022-09-04T14:39:59.273740Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.861842 0.000000 0.000000\n-1.738566 8.102951 0.000000\n-1.924871 -3.985918 7.913437\nLi Mn B O\n4 6 6 18\ndirect\n0.043985 0.387192 0.224175 Li\n0.402340 0.719298 0.886366 Li\n0.919640 0.612902 0.771084 Li\n0.723084 0.059671 0.558919 Li\n0.237476 0.991203 0.789146 Mn\n0.121865 0.370188 0.887294 Mn\n0.439048 0.690659 0.542394 Mn\n0.537791 0.295839 0.440840 Mn\n0.882650 0.642439 0.132971 Mn\n0.769338 0.020668 0.196953 Mn\n0.103232 0.365707 0.543648 B\n0.217519 0.953976 0.106331 B\n0.443783 0.704916 0.225403 B\n0.566888 0.312687 0.788312 B\n0.785830 0.033767 0.881459 B\n0.892014 0.630263 0.460332 B\n0.155131 0.851729 0.936264 O\n0.130511 0.756059 0.557483 O\n0.053653 0.929201 0.194753 O\n0.172390 0.477605 0.714241 O\n0.241220 0.413590 0.447556 O\n0.221175 0.561777 0.145186 O\n0.568846 0.883123 0.801326 O\n0.422022 0.267343 0.878194 O\n0.540277 0.805274 0.397189 O\n0.504709 0.206717 0.618459 O\n0.571759 0.749675 0.122988 O\n0.455581 0.078814 0.202669 O\n0.784407 0.464705 0.876258 O\n0.732915 0.598605 0.552820 O\n0.821834 0.529160 0.292141 O\n0.914290 0.083479 0.784381 O\n0.889067 0.214333 0.456241 O\n0.870273 0.136951 0.054718 O\n",
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{
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"structure_string": "Cs1 K3\n1.0\n0.000000 5.510101 5.510101\n5.510101 0.000000 5.510101\n5.510101 5.510101 0.000000\nCs K\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n",
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"elements": [
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"K"
],
"chemical_system": "Cs-K",
"density": 1.241733332838156,
"density_atomic": 0.011955047804742125,
"volume": 334.58670055784705,
"volume_molar": 50.37320517958313,
"formula_full": "Cs1 K3",
"formula_reduced": "CsK3",
"formula_anonymous": "AB3",
"energy": -4.1184443,
"energy_per_atom": -1.029611075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.1184443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.255000Z",
"spacegroup": 225
},
{
"id": "mp-1227375",
"created_at": "2022-09-04T14:39:59.247239Z",
"structure_string": "Be8 Cr2 Mo2\n1.0\n2.171933 -3.761898 0.000000\n2.171933 3.761898 0.000000\n0.000000 0.000000 7.103053\nBe Cr Mo\n8 2 2\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.830008 0.169992 0.257997 Be\n0.830008 0.660015 0.257997 Be\n0.339985 0.169992 0.257997 Be\n0.169992 0.830008 0.742003 Be\n0.169992 0.339985 0.742003 Be\n0.660015 0.830008 0.742003 Be\n0.333333 0.666667 0.440158 Cr\n0.666667 0.333333 0.559842 Cr\n0.666667 0.333333 0.934206 Mo\n0.333333 0.666667 0.065794 Mo\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Be-Cr-Mo",
"density": 5.264202819955403,
"density_atomic": 0.10338386287563614,
"volume": 116.07227343047914,
"volume_molar": 5.825029741096279,
"formula_full": "Be8 Cr2 Mo2",
"formula_reduced": "Be4CrMo",
"formula_anonymous": "ABC4",
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"total_magnetization": 5.84e-05,
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"updated_at": "2021-11-28T01:34:40.508000Z",
"spacegroup": 164
}
]
}