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{
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{
"id": "mp-755232",
"created_at": "2022-09-04T14:46:54.530832Z",
"structure_string": "Li16 Fe4 O16\n1.0\n5.270937 -0.069759 -0.141942\n-1.325141 4.364160 6.971854\n0.358240 -5.539890 6.947048\nLi Fe O\n16 4 16\ndirect\n0.667027 0.469464 0.220040 Li\n0.166975 0.969462 0.720065 Li\n0.332944 0.530535 0.779973 Li\n0.832978 0.030533 0.279974 Li\n0.851646 0.634908 0.878921 Li\n0.351615 0.134926 0.378934 Li\n0.148307 0.365077 0.121096 Li\n0.648355 0.865066 0.621108 Li\n0.881390 0.827305 0.104899 Li\n0.381334 0.327302 0.604894 Li\n0.118610 0.172699 0.895118 Li\n0.618624 0.672678 0.395126 Li\n0.879664 0.464464 0.675237 Li\n0.379633 0.964468 0.175231 Li\n0.120333 0.535525 0.324793 Li\n0.620312 0.035539 0.824776 Li\n0.178960 0.770982 0.483066 Fe\n0.321252 0.729091 0.016855 Fe\n0.678794 0.270898 0.983037 Fe\n0.821141 0.229059 0.516892 Fe\n0.513059 0.343951 0.807263 O\n0.013173 0.843958 0.307301 O\n0.486884 0.656044 0.192721 O\n0.986818 0.156048 0.692738 O\n0.464945 0.264180 0.149020 O\n0.964927 0.764183 0.649078 O\n0.535120 0.735816 0.850912 O\n0.035121 0.235819 0.350903 O\n0.760421 0.058574 0.052283 O\n0.260462 0.558579 0.552280 O\n0.239552 0.941420 0.947741 O\n0.739536 0.441393 0.447735 O\n0.998338 0.401420 0.902393 O\n0.498381 0.901409 0.402402 O\n0.001714 0.598612 0.097601 O\n0.501655 0.098613 0.597594 O\n",
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"elements": [
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"formula_full": "Li16 Fe4 O16",
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"updated_at": "2021-11-28T01:37:44.723000Z",
"spacegroup": 2
},
{
"id": "mp-998980",
"created_at": "2022-09-04T14:46:54.905254Z",
"structure_string": "Ti1 Al1 Fe1 Co1\n1.0\n0.000000 2.904850 2.904850\n2.904850 0.000000 2.904850\n2.904850 2.904850 0.000000\nTi Al Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Co\n",
"nsites": 4,
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"elements": [
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"Co"
],
"chemical_system": "Al-Co-Fe-Ti",
"density": 6.4231421299543,
"density_atomic": 0.08159411978910626,
"volume": 49.02314051966825,
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"formula_full": "Ti1 Al1 Fe1 Co1",
"formula_reduced": "TiAlFeCo",
"formula_anonymous": "ABCD",
"energy": -29.54408,
"energy_per_atom": -7.38602,
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"energy_uncorrected": -29.54408,
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"total_magnetization": 4.9e-06,
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"updated_at": "2021-11-28T01:37:47.460000Z",
"spacegroup": 216
},
{
"id": "mp-776015",
"created_at": "2022-09-04T14:43:17.511575Z",
"structure_string": "Li8 Ti12 Ni4 O32\n1.0\n5.990876 0.013090 0.009117\n0.022618 6.906822 4.883508\n-0.000062 -6.888001 9.740613\nLi Ti Ni O\n8 12 4 32\ndirect\n0.237416 0.118865 0.499916 Li\n0.737382 0.618789 0.750068 Li\n0.237367 0.118905 0.000027 Li\n0.737351 0.618829 0.249952 Li\n0.001735 0.500805 0.499906 Li\n0.501651 0.000957 0.750070 Li\n0.001641 0.500900 0.000020 Li\n0.501604 0.001045 0.249975 Li\n0.505801 0.498485 0.500016 Ti\n0.005433 0.998594 0.749957 Ti\n0.505440 0.498420 0.999880 Ti\n0.005114 0.998550 0.250071 Ti\n0.751495 0.252858 0.622734 Ti\n0.250849 0.752837 0.872897 Ti\n0.751518 0.252980 0.122702 Ti\n0.251059 0.752939 0.372973 Ti\n0.751226 0.252831 0.377181 Ti\n0.251199 0.752893 0.627161 Ti\n0.751345 0.252872 0.877084 Ti\n0.251116 0.753030 0.127174 Ti\n0.764445 0.882262 0.500126 Ni\n0.264608 0.381979 0.749812 Ni\n0.764368 0.882599 0.999910 Ni\n0.264709 0.382234 0.250032 Ni\n0.519704 0.259036 0.500128 O\n0.019223 0.760082 0.749863 O\n0.519674 0.259041 0.999968 O\n0.019278 0.760023 0.249982 O\n0.480417 0.741101 0.499853 O\n0.980887 0.239967 0.750131 O\n0.480188 0.741026 0.999853 O\n0.980852 0.239827 0.250153 O\n0.730901 0.479348 0.614403 O\n0.230121 0.979303 0.864501 O\n0.730804 0.479336 0.114303 O\n0.230093 0.979343 0.364528 O\n0.730854 0.479396 0.385702 O\n0.230158 0.979367 0.635449 O\n0.730783 0.479373 0.885694 O\n0.230121 0.979319 0.135491 O\n0.959982 0.251839 0.500089 O\n0.459001 0.751198 0.750019 O\n0.960054 0.251870 0.000054 O\n0.459001 0.751201 0.249952 O\n0.034064 0.747914 0.499954 O\n0.534651 0.248905 0.750233 O\n0.033311 0.748435 0.999915 O\n0.534603 0.248895 0.250208 O\n0.267964 0.517234 0.615966 O\n0.766172 0.017739 0.865764 O\n0.267930 0.517183 0.115968 O\n0.765838 0.017634 0.365806 O\n0.267766 0.517145 0.384036 O\n0.766250 0.017840 0.634151 O\n0.267287 0.516905 0.884032 O\n0.766177 0.017718 0.134203 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 3.781326863317997,
"density_atomic": 0.09262924568347747,
"volume": 604.5606826094329,
"volume_molar": 6.501338443992303,
"formula_full": "Li8 Ti12 Ni4 O32",
"formula_reduced": "Li2Ti3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -454.1921122,
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"updated_at": "2021-11-28T01:36:04.071000Z",
"spacegroup": 160
},
{
"id": "mp-756768",
"created_at": "2022-09-04T14:41:33.713768Z",
"structure_string": "Li6 Be2 P2 C2 O14\n1.0\n6.218033 0.000000 0.000000\n0.000000 4.782900 0.000000\n0.000000 0.400119 8.211432\nLi Be P C O\n6 2 2 2 14\ndirect\n0.750000 0.249684 0.879787 Li\n0.016969 0.774657 0.758218 Li\n0.483031 0.774657 0.758218 Li\n0.516969 0.225343 0.241782 Li\n0.983031 0.225343 0.241782 Li\n0.250000 0.750316 0.120213 Li\n0.250000 0.224701 0.636330 Be\n0.750000 0.775299 0.363670 Be\n0.750000 0.268384 0.573045 P\n0.250000 0.731616 0.426955 P\n0.250000 0.252938 0.947256 C\n0.750000 0.747062 0.052744 C\n0.250000 0.986790 0.928869 O\n0.750000 0.649354 0.907155 O\n0.250000 0.423546 0.818345 O\n0.945282 0.184939 0.681665 O\n0.554718 0.184939 0.681665 O\n0.750000 0.589913 0.534208 O\n0.250000 0.875255 0.592261 O\n0.750000 0.124745 0.407739 O\n0.250000 0.410087 0.465792 O\n0.445282 0.815061 0.318335 O\n0.054718 0.815061 0.318335 O\n0.750000 0.576454 0.181655 O\n0.250000 0.350646 0.092845 O\n0.750000 0.013210 0.071131 O\n",
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"elements": [
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"P",
"C",
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],
"chemical_system": "Be-C-Li-O-P",
"density": 2.513356700741011,
"density_atomic": 0.10646580048979466,
"volume": 244.2098766025081,
"volume_molar": 5.6564086610866715,
"formula_full": "Li6 Be2 P2 C2 O14",
"formula_reduced": "Li3BePCO7",
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"energy": -182.49813316,
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"updated_at": "2021-11-28T01:35:28.862000Z",
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},
{
"id": "mp-1225946",
"created_at": "2022-09-04T14:41:17.358596Z",
"structure_string": "Cu4 Ni2 Sn2 O8\n1.0\n0.639627 -4.823051 2.391925\n-4.647187 -1.022247 -4.967237\n6.191252 0.001015 -1.656048\nCu Ni Sn O\n4 2 2 8\ndirect\n0.000051 0.000015 0.499935 Cu\n0.999949 0.999984 0.000067 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.750000 Cu\n0.500000 0.500000 0.750000 Ni\n0.500000 0.500001 0.250000 Ni\n0.000001 0.500016 0.500010 Sn\n0.999999 0.499984 0.999990 Sn\n0.389338 0.678753 0.589413 O\n0.389325 0.678731 0.089393 O\n0.610675 0.321269 0.410607 O\n0.610661 0.321247 0.910586 O\n0.894553 0.682236 0.341168 O\n0.894524 0.682223 0.841181 O\n0.105476 0.317777 0.658819 O\n0.105447 0.317764 0.158832 O\n",
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],
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"density": 6.06870461842855,
"density_atomic": 0.07934282269821905,
"volume": 201.6565513538144,
"volume_molar": 7.590025858930242,
"formula_full": "Cu4 Ni2 Sn2 O8",
"formula_reduced": "Cu2NiSnO4",
"formula_anonymous": "ABC2D4",
"energy": -97.05358953,
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{
"id": "mp-1084838",
"created_at": "2022-09-04T14:42:07.067842Z",
"structure_string": "Y2 Ge4 Pt4\n1.0\n4.314993 0.000000 0.000000\n0.000000 4.331150 0.000000\n0.000000 0.000000 10.192926\nY Ge Pt\n2 4 4\ndirect\n0.256247 0.000000 0.750280 Y\n0.756247 0.500000 0.249720 Y\n0.232023 0.000000 0.134704 Ge\n0.732023 0.500000 0.865296 Ge\n0.276222 0.500000 0.499436 Ge\n0.776222 0.000000 0.500564 Ge\n0.276909 0.000000 0.372561 Pt\n0.776909 0.500000 0.627439 Pt\n0.230598 0.500000 0.999948 Pt\n0.730598 0.000000 0.000052 Pt\n",
"nsites": 10,
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"volume": 190.4943905551034,
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"spacegroup": 31
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{
"id": "mp-7426",
"created_at": "2022-09-04T14:44:21.378709Z",
"structure_string": "Ba1 Zn2 P2\n1.0\n-2.020537 2.020537 6.663603\n2.020537 -2.020537 6.663603\n2.020537 2.020537 -6.663603\nBa Zn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.640220 0.640220 0.000000 P\n0.359780 0.359780 0.000000 P\n",
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{
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"structure_string": "Gd4 Mn8 O20\n1.0\n5.803044 0.000000 0.000000\n0.000000 7.444792 0.000000\n0.000000 0.000000 8.631772\nGd Mn O\n4 8 20\ndirect\n0.000000 0.860237 0.828529 Gd\n0.000000 0.139763 0.171471 Gd\n0.000000 0.360237 0.671471 Gd\n0.000000 0.639763 0.328529 Gd\n0.745039 0.000000 0.500000 Mn\n0.500000 0.589498 0.650164 Mn\n0.500000 0.410502 0.349836 Mn\n0.500000 0.910502 0.150164 Mn\n0.500000 0.089498 0.849836 Mn\n0.254961 0.500000 0.000000 Mn\n0.745039 0.500000 0.000000 Mn\n0.254961 0.000000 0.500000 Mn\n0.000000 0.338419 0.945140 O\n0.727938 0.000000 0.000000 O\n0.272062 0.000000 0.000000 O\n0.500000 0.152006 0.434859 O\n0.000000 0.161581 0.445140 O\n0.727938 0.500000 0.500000 O\n0.000000 0.838419 0.554860 O\n0.757081 0.602825 0.793016 O\n0.242919 0.102825 0.706984 O\n0.500000 0.652006 0.065141 O\n0.500000 0.347994 0.934859 O\n0.000000 0.661581 0.054860 O\n0.757081 0.897175 0.293016 O\n0.757081 0.397175 0.206984 O\n0.757081 0.102825 0.706984 O\n0.242919 0.602825 0.793016 O\n0.272062 0.500000 0.500000 O\n0.242919 0.897175 0.293016 O\n0.242919 0.397175 0.206984 O\n0.500000 0.847994 0.565141 O\n",
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"elements": [
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],
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"density": 6.1827857820785095,
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"volume": 372.91374612052726,
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"formula_full": "Gd4 Mn8 O20",
"formula_reduced": "GdMn2O5",
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{
"id": "mp-14437",
"created_at": "2022-09-04T14:41:29.253563Z",
"structure_string": "Rb1 Y1 O2\n1.0\n6.645370 -1.759937 0.000000\n6.645370 1.759937 0.000000\n6.179274 0.000000 3.012456\nRb Y O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Y\n0.774720 0.774720 0.774720 O\n0.225280 0.225280 0.225280 O\n",
"nsites": 4,
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"elements": [
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"density": 4.863330914912301,
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"volume": 70.46395186561857,
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"formula_full": "Rb1 Y1 O2",
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},
{
"id": "mp-1239183",
"created_at": "2022-09-04T14:42:10.968973Z",
"structure_string": "Mo1 S3\n1.0\n3.664636 1.257132 0.069259\n0.982552 7.330794 0.757138\n0.116335 0.743626 10.909563\nMo S\n1 3\ndirect\n0.624870 0.960651 0.235971 Mo\n0.274531 0.792587 0.204987 S\n0.712016 0.743632 0.699938 S\n0.351583 0.254129 0.286104 S\n",
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{
"id": "mp-1233133",
"created_at": "2022-09-04T14:48:29.501679Z",
"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.807058 -0.084763 -0.034437\n2.979786 -5.061970 -0.032668\n2.963482 1.608224 -10.494486\nCa Hf N O\n1 8 8 4\ndirect\n0.567990 0.337188 0.333630 Ca\n0.899680 0.664880 0.311627 Hf\n0.264372 0.780665 0.726750 Hf\n0.425647 0.260751 0.024792 Hf\n0.603338 0.158987 0.741160 Hf\n0.150009 0.049325 0.448752 Hf\n0.074633 0.900983 0.009421 Hf\n0.747567 0.580094 0.016043 Hf\n0.928924 0.484428 0.740877 Hf\n0.183003 0.324152 0.349924 N\n0.705405 0.272844 0.101734 N\n0.323007 0.437655 0.651856 N\n0.525925 0.718134 0.402104 N\n0.493439 0.509703 0.877525 N\n0.013519 0.618775 0.110236 N\n0.993144 0.124573 0.650365 N\n0.853402 0.880203 0.876141 N\n0.367899 0.939857 0.073695 O\n0.913337 0.965632 0.382015 O\n0.155955 0.241934 0.883605 O\n0.628808 0.803906 0.681769 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Hf",
"N",
"O"
],
"chemical_system": "Ca-Hf-N-O",
"density": 8.937130833942808,
"density_atomic": 0.06874696071832401,
"volume": 305.4680495046612,
"volume_molar": 8.7598647228558,
"formula_full": "Ca1 Hf8 N8 O4",
"formula_reduced": "CaHf8(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -214.72391334,
"energy_per_atom": -10.224948254285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.08791334,
"band_gap": 0.0319000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.032000Z",
"spacegroup": 1
},
{
"id": "mp-1096976",
"created_at": "2022-09-04T14:43:07.101329Z",
"structure_string": "Ga1 Ag1 O2\n1.0\n6.251946 -1.504861 0.000000\n6.251946 1.504861 0.000000\n5.889722 0.000000 2.581203\nGa Ag O\n1 1 2\ndirect\n0.997960 0.997960 0.997960 Ga\n0.159892 0.159892 0.159892 Ag\n0.277970 0.277970 0.277970 O\n0.723177 0.723177 0.723177 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Ag",
"O"
],
"chemical_system": "Ag-Ga-O",
"density": 7.165654970880316,
"density_atomic": 0.08235618662559774,
"volume": 48.56951449421203,
"volume_molar": 7.312311323225127,
"formula_full": "Ga1 Ag1 O2",
"formula_reduced": "GaAgO2",
"formula_anonymous": "ABC2",
"energy": -21.75643509,
"energy_per_atom": -5.4391087725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.38243509,
"band_gap": 0.3037000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.193000Z",
"spacegroup": 160
}
]
}