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{
"id": "mp-754032",
"created_at": "2022-09-04T14:44:51.658481Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n-0.000024 4.998339 -0.000225\n-8.808635 -0.001308 0.338983\n-1.363765 2.501089 12.850973\nLi Ni P O\n8 4 8 28\ndirect\n0.238243 0.436485 0.408723 Li\n0.738274 0.936576 0.408611 Li\n0.900946 0.311792 0.091703 Li\n0.401090 0.811827 0.091565 Li\n0.602546 0.184788 0.908385 Li\n0.102741 0.684873 0.908458 Li\n0.261288 0.064478 0.591641 Li\n0.761311 0.564234 0.591486 Li\n0.250086 0.750697 0.499790 Ni\n0.001926 0.998311 0.000086 Ni\n0.750302 0.250428 0.500356 Ni\n0.501553 0.498398 0.000202 Ni\n0.224000 0.390304 0.630369 P\n0.723801 0.890307 0.630039 P\n0.102840 0.358664 0.870415 P\n0.603426 0.858638 0.870160 P\n0.400218 0.137743 0.130233 P\n0.900275 0.637754 0.130196 P\n0.276735 0.110169 0.370195 P\n0.776719 0.610125 0.370137 P\n0.067829 0.374566 0.750350 O\n0.568291 0.874177 0.750128 O\n0.434068 0.122506 0.250511 O\n0.934090 0.622516 0.250453 O\n0.284760 0.492893 0.881934 O\n0.785178 0.992841 0.881706 O\n0.417305 0.256108 0.619267 O\n0.916751 0.756075 0.618323 O\n0.084345 0.244898 0.380695 O\n0.584443 0.744892 0.380589 O\n0.219834 0.003080 0.118529 O\n0.719732 0.503060 0.118527 O\n0.807538 0.368493 0.928072 O\n0.308205 0.868426 0.927820 O\n0.987929 0.380142 0.572108 O\n0.487376 0.880461 0.571920 O\n0.512729 0.120402 0.428539 O\n0.012697 0.620282 0.428423 O\n0.695375 0.128316 0.072507 O\n0.195372 0.628345 0.072491 O\n0.628597 0.453101 0.401465 O\n0.128743 0.953187 0.401401 O\n0.284216 0.294952 0.099283 O\n0.784281 0.794881 0.099212 O\n0.218817 0.201235 0.901065 O\n0.719526 0.701084 0.900819 O\n0.870022 0.047924 0.599744 O\n0.370025 0.547987 0.599761 O\n",
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"formula_full": "Li8 Ni4 P8 O28",
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"spacegroup": 15
},
{
"id": "mp-754033",
"created_at": "2022-09-04T14:43:24.162071Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n-0.186285 -0.003346 5.083377\n9.706734 -0.005595 -0.369605\n-0.005532 7.227837 -0.004926\nLi Mn P O\n2 4 4 16\ndirect\n0.737550 0.348437 0.518068 Li\n0.738300 0.848695 0.981899 Li\n0.749225 0.319437 0.022170 Mn\n0.751039 0.818611 0.478369 Mn\n0.194958 0.128441 0.459544 Mn\n0.195160 0.628166 0.040193 Mn\n0.736201 0.084595 0.725341 P\n0.735652 0.584500 0.774675 P\n0.272812 0.421196 0.265768 P\n0.274432 0.921182 0.234346 P\n0.262740 0.079136 0.199124 O\n0.260521 0.579143 0.301481 O\n0.033967 0.137542 0.692451 O\n0.033847 0.637317 0.807125 O\n0.581008 0.148200 0.563546 O\n0.582109 0.648596 0.937005 O\n0.666553 0.129704 0.920402 O\n0.665062 0.629259 0.579663 O\n0.102679 0.325695 0.398813 O\n0.105552 0.825976 0.099607 O\n0.145947 0.415580 0.063484 O\n0.145976 0.915596 0.435792 O\n0.555305 0.375160 0.264305 O\n0.556840 0.875196 0.236944 O\n0.701647 0.425135 0.778632 O\n0.702419 0.925270 0.721252 O\n",
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"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"updated_at": "2021-11-28T01:36:17.223000Z",
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{
"id": "mp-754034",
"created_at": "2022-09-04T14:39:14.600122Z",
"structure_string": "Li4 Tl2 P2 C2 O14\n1.0\n6.711805 0.000000 0.000000\n0.000000 5.080108 0.000000\n0.000000 0.436130 8.991557\nLi Tl P C O\n4 2 2 2 14\ndirect\n0.995714 0.793795 0.797102 Li\n0.504286 0.793795 0.797102 Li\n0.495714 0.206205 0.202898 Li\n0.004286 0.206205 0.202898 Li\n0.250000 0.246858 0.634215 Tl\n0.750000 0.753142 0.365785 Tl\n0.750000 0.263921 0.590133 P\n0.250000 0.736079 0.409867 P\n0.250000 0.259876 0.940123 C\n0.750000 0.740124 0.059877 C\n0.750000 0.709113 0.920142 O\n0.250000 0.028954 0.882126 O\n0.250000 0.470234 0.845297 O\n0.932153 0.144074 0.673727 O\n0.567847 0.144074 0.673727 O\n0.250000 0.798377 0.577728 O\n0.750000 0.573391 0.594907 O\n0.250000 0.426609 0.405093 O\n0.750000 0.201623 0.422272 O\n0.432153 0.855926 0.326273 O\n0.067847 0.855926 0.326273 O\n0.750000 0.529766 0.154703 O\n0.750000 0.971046 0.117874 O\n0.250000 0.290887 0.079858 O\n",
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"formula_full": "Li4 Tl2 P2 C2 O14",
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"updated_at": "2021-11-28T01:34:41.543000Z",
"spacegroup": 11
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{
"id": "mp-754035",
"created_at": "2022-09-04T14:39:09.984365Z",
"structure_string": "Li4 Fe2 Ni3 O10\n1.0\n5.042113 0.000000 0.000000\n-0.822561 5.014876 0.000000\n-2.443855 -2.149529 7.051849\nLi Fe Ni O\n4 2 3 10\ndirect\n0.075666 0.770294 0.586970 Li\n0.699064 0.600266 0.217401 Li\n0.300936 0.399734 0.782599 Li\n0.924334 0.229706 0.413030 Li\n0.302623 0.897051 0.312972 Fe\n0.697377 0.102949 0.687028 Fe\n0.500000 0.000000 0.000000 Ni\n0.099199 0.299913 0.097790 Ni\n0.900801 0.700087 0.902210 Ni\n0.898468 0.941372 0.136929 O\n0.697338 0.888512 0.446942 O\n0.281721 0.670069 0.046161 O\n0.090780 0.542066 0.319925 O\n0.539027 0.776691 0.781321 O\n0.460973 0.223309 0.218679 O\n0.909220 0.457934 0.680075 O\n0.718279 0.329931 0.953839 O\n0.302662 0.111488 0.553058 O\n0.101532 0.058628 0.863071 O\n",
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"formula_full": "Li4 Fe2 Ni3 O10",
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{
"id": "mp-754036",
"created_at": "2022-09-04T14:41:26.378222Z",
"structure_string": "V4 Cr4 O12\n1.0\n5.109280 -0.006242 0.003792\n-2.552933 1.478799 4.653212\n2.567174 -7.387230 4.658891\nV Cr O\n4 4 12\ndirect\n0.151008 0.876229 0.571962 V\n0.148176 0.370173 0.076645 V\n0.349241 0.376952 0.676249 V\n0.851881 0.129364 0.424869 V\n0.349204 0.871368 0.172920 Cr\n0.650639 0.628637 0.324842 Cr\n0.650825 0.126208 0.826392 Cr\n0.849239 0.623634 0.925553 Cr\n0.052392 0.526501 0.724981 O\n0.053040 0.023274 0.223236 O\n0.446262 0.874228 0.372851 O\n0.553572 0.625074 0.125588 O\n0.251160 0.775734 0.973242 O\n0.250657 0.280442 0.472060 O\n0.748968 0.722080 0.526169 O\n0.748405 0.221666 0.026135 O\n0.449432 0.374692 0.876899 O\n0.552928 0.126440 0.626197 O\n0.947274 0.972156 0.776050 O\n0.945695 0.475149 0.277161 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Gd4 Hf2 O10\n1.0\n2.073934 -5.710892 0.000000\n2.073934 5.710892 0.000000\n0.000000 0.000000 10.972599\nGd Hf O\n4 2 10\ndirect\n0.861283 0.138717 0.567387 Gd\n0.861283 0.138717 0.932613 Gd\n0.138717 0.861283 0.067387 Gd\n0.138717 0.861283 0.432613 Gd\n0.823342 0.176658 0.250000 Hf\n0.176658 0.823342 0.750000 Hf\n0.949898 0.050102 0.119899 O\n0.949898 0.050102 0.380101 O\n0.710203 0.289797 0.409261 O\n0.710203 0.289797 0.090739 O\n0.730319 0.269681 0.750000 O\n0.269681 0.730319 0.250000 O\n0.050102 0.949898 0.619899 O\n0.050102 0.949898 0.880101 O\n0.289797 0.710203 0.590739 O\n0.289797 0.710203 0.909261 O\n",
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{
"id": "mp-754042",
"created_at": "2022-09-04T14:47:03.316711Z",
"structure_string": "Cd4 Co8 O16\n1.0\n4.950013 -0.000086 -0.000237\n-0.000100 5.715437 0.000015\n-0.000530 0.000030 11.009158\nCd Co O\n4 8 16\ndirect\n0.039174 0.750001 0.249968 Cd\n0.367597 0.750002 0.750018 Cd\n0.632419 0.249998 0.249982 Cd\n0.960839 0.249999 0.750031 Cd\n0.003686 0.249999 0.006029 Co\n0.996312 0.750000 0.993968 Co\n0.003677 0.250001 0.494001 Co\n0.996318 0.749999 0.505999 Co\n0.499999 0.000000 0.000001 Co\n0.500000 0.999996 0.499999 Co\n0.500000 0.500000 0.000002 Co\n0.500000 0.500004 0.499999 Co\n0.167293 0.998516 0.905012 O\n0.167282 0.998525 0.594956 O\n0.167284 0.501479 0.594952 O\n0.167287 0.501490 0.905012 O\n0.342025 0.249994 0.090998 O\n0.342002 0.250001 0.409003 O\n0.325239 0.750001 0.086792 O\n0.325171 0.749998 0.413218 O\n0.674815 0.250003 0.586793 O\n0.674757 0.249999 0.913200 O\n0.658007 0.749998 0.590988 O\n0.657973 0.750006 0.909012 O\n0.832706 0.001477 0.094986 O\n0.832715 0.001450 0.405046 O\n0.832710 0.498517 0.094985 O\n0.832713 0.498545 0.405052 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cd",
"Co",
"O"
],
"chemical_system": "Cd-Co-O",
"density": 6.275561029646981,
"density_atomic": 0.08989761011323255,
"volume": 311.4654545847434,
"volume_molar": 6.698888604952544,
"formula_full": "Cd4 Co8 O16",
"formula_reduced": "Cd(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -176.63939172,
"energy_per_atom": -6.308549704285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.54339172,
"band_gap": 1.6511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.348000Z",
"spacegroup": 59
},
{
"id": "mp-754043",
"created_at": "2022-09-04T14:45:06.589530Z",
"structure_string": "Na2 Lu2 O4\n1.0\n-2.266853 2.266853 5.060426\n2.266853 -2.266853 5.060426\n2.266853 2.266853 -5.060426\nNa Lu O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.970171 0.470171 0.500000 O\n0.779829 0.779829 0.000000 O\n0.220171 0.220171 0.000000 O\n0.529829 0.029829 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Lu",
"O"
],
"chemical_system": "Lu-Na-O",
"density": 7.342251208168026,
"density_atomic": 0.07691237124561116,
"volume": 104.01447609062636,
"volume_molar": 7.8298727011925795,
"formula_full": "Na2 Lu2 O4",
"formula_reduced": "NaLuO2",
"formula_anonymous": "ABC2",
"energy": -57.23530982,
"energy_per_atom": -7.1544137275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.48730982,
"band_gap": 4.1867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.270000Z",
"spacegroup": 141
}
]
}