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{
"id": "mp-765515",
"created_at": "2022-09-04T14:44:27.747620Z",
"structure_string": "Li1 Co15 O16\n1.0\n6.044764 0.000000 0.000000\n-1.515552 -6.623965 0.000000\n-1.491639 0.331278 -7.805898\nLi Co O\n1 15 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.248191 0.246342 0.752447 Co\n0.500000 0.000000 0.000000 Co\n0.751613 0.247242 0.751456 Co\n0.123642 0.122070 0.366551 Co\n0.623612 0.124064 0.372866 Co\n0.627356 0.626769 0.877407 Co\n0.124883 0.627599 0.877320 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.372644 0.373231 0.122593 Co\n0.875117 0.372401 0.122680 Co\n0.376388 0.875936 0.627134 Co\n0.876358 0.877930 0.633449 Co\n0.248387 0.752758 0.248544 Co\n0.751809 0.753658 0.247553 Co\n0.436031 0.187545 0.560472 O\n0.560399 0.310411 0.934548 O\n0.065453 0.321849 0.934996 O\n0.809527 0.065633 0.189670 O\n0.937116 0.185270 0.563259 O\n0.320882 0.062487 0.185860 O\n0.686194 0.438218 0.311315 O\n0.313806 0.561782 0.688685 O\n0.811673 0.564265 0.685609 O\n0.188327 0.435735 0.314391 O\n0.190473 0.934367 0.810330 O\n0.679118 0.937513 0.814140 O\n0.563969 0.812455 0.439528 O\n0.062884 0.814730 0.436741 O\n0.934547 0.678151 0.065004 O\n0.439601 0.689589 0.065452 O\n",
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"formula_full": "Li1 Co15 O16",
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},
{
"id": "mp-1213790",
"created_at": "2022-09-04T14:43:59.128835Z",
"structure_string": "Co8 B4 O16\n1.0\n3.166271 0.000000 0.000000\n0.000000 9.221859 0.000000\n0.000000 0.000000 9.366151\nCo B O\n8 4 16\ndirect\n0.250000 0.618923 0.570574 Co\n0.750000 0.381077 0.429426 Co\n0.750000 0.881077 0.070574 Co\n0.250000 0.118923 0.929426 Co\n0.250000 0.603121 0.200261 Co\n0.750000 0.396879 0.799739 Co\n0.750000 0.896879 0.700261 Co\n0.250000 0.103121 0.299739 Co\n0.250000 0.663046 0.881661 B\n0.750000 0.336954 0.118339 B\n0.750000 0.836954 0.381661 B\n0.250000 0.163046 0.618339 B\n0.250000 0.016654 0.123664 O\n0.750000 0.983346 0.876336 O\n0.750000 0.483346 0.623664 O\n0.250000 0.516654 0.376336 O\n0.250000 0.746187 0.757378 O\n0.750000 0.253813 0.242622 O\n0.750000 0.753813 0.257378 O\n0.250000 0.246187 0.742622 O\n0.250000 0.513688 0.869801 O\n0.750000 0.486312 0.130199 O\n0.750000 0.986312 0.369801 O\n0.250000 0.013688 0.630199 O\n0.250000 0.727131 0.015688 O\n0.750000 0.272869 0.984312 O\n0.750000 0.772869 0.515688 O\n0.250000 0.227131 0.484312 O\n",
"nsites": 28,
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"elements": [
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"density": 4.6795782940922805,
"density_atomic": 0.1023835809512289,
"volume": 273.4813506214242,
"volume_molar": 5.881939959561178,
"formula_full": "Co8 B4 O16",
"formula_reduced": "Co2BO4",
"formula_anonymous": "AB2C4",
"energy": -213.10391699,
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"updated_at": "2021-11-28T01:36:10.667000Z",
"spacegroup": 62
},
{
"id": "mp-1222142",
"created_at": "2022-09-04T14:42:03.064394Z",
"structure_string": "Mg3 Zn1 O4\n1.0\n9.894778 -1.512797 0.000000\n9.894778 1.512797 0.000000\n9.663489 0.000000 2.610014\nMg Zn O\n3 1 4\ndirect\n0.249778 0.249778 0.249778 Mg\n0.500000 0.500000 0.500000 Mg\n0.750222 0.750222 0.750222 Mg\n0.000000 0.000000 0.000000 Zn\n0.125071 0.125071 0.125071 O\n0.376517 0.376517 0.376517 O\n0.623483 0.623483 0.623483 O\n0.874929 0.874929 0.874929 O\n",
"nsites": 8,
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"elements": [
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"Zn",
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],
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"density": 4.299637147281647,
"density_atomic": 0.10238361154440456,
"volume": 78.1375054007578,
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"formula_full": "Mg3 Zn1 O4",
"formula_reduced": "Mg3ZnO4",
"formula_anonymous": "AB3C4",
"energy": -47.46658765,
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"spacegroup": 166
},
{
"id": "mp-1038496",
"created_at": "2022-09-04T14:45:53.500248Z",
"structure_string": "Mg30 Cd1 C1 O32\n1.0\n8.553600 0.000000 0.000000\n0.000000 8.553600 0.000000\n0.000000 0.000000 8.543786\nMg Cd C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250772 0.000000 0.254133 Mg\n0.250772 0.000000 0.745867 Mg\n0.749228 0.000000 0.254133 Mg\n0.749228 0.000000 0.745867 Mg\n0.249750 0.500000 0.250454 Mg\n0.249750 0.500000 0.749546 Mg\n0.750250 0.500000 0.250454 Mg\n0.750250 0.500000 0.749546 Mg\n0.000000 0.250772 0.254133 Mg\n0.000000 0.250772 0.745867 Mg\n0.500000 0.249750 0.250454 Mg\n0.500000 0.249750 0.749546 Mg\n0.000000 0.749228 0.254133 Mg\n0.000000 0.749228 0.745867 Mg\n0.500000 0.750250 0.250454 Mg\n0.500000 0.750250 0.749546 Mg\n0.252156 0.252156 0.000000 Mg\n0.248117 0.248117 0.500000 Mg\n0.747844 0.252156 0.000000 Mg\n0.751883 0.248117 0.500000 Mg\n0.252156 0.747844 0.000000 Mg\n0.248117 0.751883 0.500000 Mg\n0.747844 0.747844 0.000000 Mg\n0.751883 0.751883 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 C\n0.000000 0.263086 0.000000 O\n0.000000 0.253590 0.500000 O\n0.500000 0.251831 0.000000 O\n0.500000 0.249829 0.500000 O\n0.000000 0.736914 0.000000 O\n0.000000 0.746410 0.500000 O\n0.500000 0.748169 0.000000 O\n0.500000 0.750171 0.500000 O\n0.249090 0.249090 0.249857 O\n0.249090 0.249090 0.750143 O\n0.750910 0.249090 0.249857 O\n0.750910 0.249090 0.750143 O\n0.249090 0.750910 0.249857 O\n0.249090 0.750910 0.750143 O\n0.750910 0.750910 0.249857 O\n0.750910 0.750910 0.750143 O\n0.000000 0.000000 0.264569 O\n0.000000 0.000000 0.735431 O\n0.500000 0.000000 0.252275 O\n0.500000 0.000000 0.747725 O\n0.000000 0.500000 0.252275 O\n0.000000 0.500000 0.747725 O\n0.500000 0.500000 0.250303 O\n0.500000 0.500000 0.749697 O\n0.263086 0.000000 0.000000 O\n0.253590 0.000000 0.500000 O\n0.736914 0.000000 0.000000 O\n0.746410 0.000000 0.500000 O\n0.251831 0.500000 0.000000 O\n0.249829 0.500000 0.500000 O\n0.748169 0.500000 0.000000 O\n0.750171 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 3.6275153857432345,
"density_atomic": 0.1023839163453539,
"volume": 625.0981822586265,
"volume_molar": 5.881920691221224,
"formula_full": "Mg30 Cd1 C1 O32",
"formula_reduced": "Mg30CdCO32",
"formula_anonymous": "ABC30D32",
"energy": -397.29011325,
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"updated_at": "2021-11-28T01:37:08.725000Z",
"spacegroup": 123
},
{
"id": "mp-753095",
"created_at": "2022-09-04T14:40:42.989540Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n-2.722897 2.888335 4.346661\n2.722897 -2.888335 4.346661\n2.722897 2.888335 -4.346661\nLi Mn Si O\n2 2 2 8\ndirect\n0.632123 0.882123 0.750000 Li\n0.367877 0.117877 0.250000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.205517 0.246969 0.958547 O\n0.787646 0.301321 0.013675 O\n0.212354 0.226028 0.513675 O\n0.787646 0.773972 0.486325 O\n0.794483 0.753031 0.041453 O\n0.211578 0.753031 0.458547 O\n0.788422 0.246969 0.541453 O\n0.212354 0.698679 0.986325 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
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"density_atomic": 0.10238433114618274,
"volume": 136.73967337844908,
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"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -108.51826197,
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"spacegroup": 74
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{
"id": "mp-1196332",
"created_at": "2022-09-04T14:42:04.360893Z",
"structure_string": "Fe8 H40 S8 O44\n1.0\n9.629132 0.000000 0.000000\n0.000000 9.629132 0.000000\n0.000000 0.000000 10.533815\nFe H S O\n8 40 8 44\ndirect\n0.633768 0.333230 0.476239 Fe\n0.366232 0.666770 0.976239 Fe\n0.833230 0.866232 0.226239 Fe\n0.166770 0.133768 0.726239 Fe\n0.666770 0.366232 0.023761 Fe\n0.333230 0.633768 0.523761 Fe\n0.866232 0.833230 0.773761 Fe\n0.133768 0.166770 0.273761 Fe\n0.480912 0.135523 0.604849 H\n0.519088 0.864477 0.104849 H\n0.635523 0.019088 0.354849 H\n0.364477 0.980912 0.854849 H\n0.864477 0.519088 0.895151 H\n0.135523 0.480912 0.395151 H\n0.019088 0.635523 0.645151 H\n0.980912 0.364477 0.145151 H\n0.642167 0.102618 0.629414 H\n0.357833 0.897382 0.129414 H\n0.602618 0.857833 0.379414 H\n0.397382 0.142167 0.879414 H\n0.897382 0.357833 0.870586 H\n0.102618 0.642167 0.370586 H\n0.857833 0.602618 0.620586 H\n0.142167 0.397382 0.120586 H\n0.729024 0.444850 0.714547 H\n0.270976 0.555150 0.214547 H\n0.944850 0.770976 0.464547 H\n0.055150 0.229024 0.964547 H\n0.555150 0.270976 0.785453 H\n0.444850 0.729024 0.285453 H\n0.770976 0.944850 0.535453 H\n0.229024 0.055150 0.035453 H\n0.878128 0.045831 0.606605 H\n0.121872 0.954169 0.106605 H\n0.545831 0.621872 0.356605 H\n0.454169 0.378128 0.856605 H\n0.954169 0.121872 0.893395 H\n0.045831 0.878128 0.393395 H\n0.621872 0.545831 0.643395 H\n0.378128 0.454169 0.143395 H\n0.868679 0.143094 0.325845 H\n0.131321 0.856906 0.825845 H\n0.643094 0.631321 0.075845 H\n0.356906 0.368679 0.575845 H\n0.856906 0.131321 0.174155 H\n0.143094 0.868679 0.674155 H\n0.631321 0.643094 0.924155 H\n0.368679 0.356906 0.424155 H\n0.962189 0.295509 0.524454 S\n0.037811 0.704491 0.024454 S\n0.795509 0.537811 0.274454 S\n0.204491 0.462189 0.774454 S\n0.704491 0.037811 0.975546 S\n0.295509 0.962189 0.475546 S\n0.537811 0.795509 0.725546 S\n0.462189 0.204491 0.225546 S\n0.572602 0.187376 0.330280 O\n0.427398 0.812624 0.830280 O\n0.687376 0.927398 0.080280 O\n0.312624 0.072602 0.580280 O\n0.812624 0.427398 0.169720 O\n0.187376 0.572602 0.669720 O\n0.927398 0.687376 0.919720 O\n0.072602 0.312624 0.419720 O\n0.831026 0.241283 0.453815 O\n0.168974 0.758717 0.953815 O\n0.741283 0.668974 0.203815 O\n0.258717 0.331026 0.703815 O\n0.758717 0.168974 0.046185 O\n0.241283 0.831026 0.546185 O\n0.668974 0.741283 0.796185 O\n0.331026 0.258717 0.296185 O\n0.663868 0.497053 0.351965 O\n0.336132 0.502947 0.851965 O\n0.997053 0.836132 0.101965 O\n0.002947 0.163868 0.601965 O\n0.502947 0.336132 0.148035 O\n0.497053 0.663868 0.648035 O\n0.836132 0.997053 0.898035 O\n0.163868 0.002947 0.398035 O\n0.573892 0.179108 0.623742 O\n0.426108 0.820892 0.123742 O\n0.679108 0.926108 0.373742 O\n0.320892 0.073892 0.873742 O\n0.820892 0.426108 0.876258 O\n0.179108 0.573892 0.376258 O\n0.926108 0.679108 0.626258 O\n0.073892 0.320892 0.126258 O\n0.698261 0.475586 0.629686 O\n0.301739 0.524414 0.129686 O\n0.975586 0.801739 0.379686 O\n0.024414 0.198261 0.879686 O\n0.524414 0.301739 0.870314 O\n0.475586 0.698261 0.370314 O\n0.801739 0.975586 0.620314 O\n0.198261 0.024414 0.120314 O\n0.907884 0.092116 0.250000 O\n0.092116 0.907884 0.750000 O\n0.592116 0.592116 0.000000 O\n0.407884 0.407884 0.500000 O\n",
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"density_atomic": 0.10238587183622001,
"volume": 976.69725526158,
"volume_molar": 5.881808351090886,
"formula_full": "Fe8 H40 S8 O44",
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"formula_anonymous": "A2B2C10D11",
"energy": -597.0060902099999,
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"updated_at": "2021-11-28T01:35:41.625000Z",
"spacegroup": 92
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{
"id": "mp-1189286",
"created_at": "2022-09-04T14:45:24.204524Z",
"structure_string": "Cr12 C4\n1.0\n4.525270 0.000000 0.000000\n0.000000 5.186038 0.000000\n0.000000 0.000000 6.658821\nCr C\n12 4\ndirect\n0.342321 0.678002 0.059638 Cr\n0.157679 0.178002 0.440362 Cr\n0.657679 0.321998 0.559638 Cr\n0.842321 0.821998 0.940362 Cr\n0.657679 0.321998 0.940362 Cr\n0.842321 0.821998 0.559638 Cr\n0.342321 0.678002 0.440362 Cr\n0.157679 0.178002 0.059638 Cr\n0.841525 0.530907 0.250000 Cr\n0.658475 0.030907 0.250000 Cr\n0.158475 0.469093 0.750000 Cr\n0.341525 0.969093 0.750000 Cr\n0.067853 0.873883 0.250000 C\n0.432147 0.373883 0.250000 C\n0.932147 0.126117 0.750000 C\n0.567853 0.626117 0.750000 C\n",
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"formula_full": "Cr12 C4",
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{
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"created_at": "2022-09-04T14:47:10.533996Z",
"structure_string": "Al4 Zn2 O8\n1.0\n0.000000 4.088968 4.088968\n4.088968 0.000000 4.088968\n4.088968 4.088968 0.000000\nAl Zn O\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.360532 0.360532 0.360532 O\n0.331595 0.889468 0.889468 O\n0.889468 0.889468 0.331595 O\n0.889468 0.331595 0.889468 O\n0.360532 0.360532 0.918405 O\n0.360532 0.918405 0.360532 O\n0.889468 0.889468 0.889468 O\n0.918405 0.360532 0.360532 O\n",
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