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{
"id": "mp-1186102",
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{
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"structure_string": "Zn2 Ni4 O10\n1.0\n3.831437 0.000000 0.000000\n0.000000 5.568473 0.000000\n0.000000 0.000000 10.756471\nZn Ni O\n2 4 10\ndirect\n0.000000 0.729444 0.500000 Zn\n0.500000 0.270556 0.000000 Zn\n0.500000 0.993214 0.652783 Ni\n0.000000 0.006786 0.847217 Ni\n0.000000 0.006786 0.152783 Ni\n0.500000 0.993214 0.347217 Ni\n0.000000 0.200363 0.000000 O\n0.500000 0.799637 0.500000 O\n0.000000 0.915068 0.670966 O\n0.500000 0.084932 0.829034 O\n0.000000 0.915068 0.329034 O\n0.500000 0.084932 0.170966 O\n0.500000 0.313743 0.438712 O\n0.000000 0.686257 0.061288 O\n0.000000 0.686257 0.938712 O\n0.500000 0.313743 0.561288 O\n",
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"volume": 229.49203539659175,
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"formula_full": "Zn2 Ni4 O10",
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{
"id": "mp-1183742",
"created_at": "2022-09-04T14:42:04.410247Z",
"structure_string": "Ce6 Ga2\n1.0\n6.742062 0.000000 0.000000\n-3.371030 5.838796 0.000000\n0.000000 0.000000 5.081812\nCe Ga\n6 2\ndirect\n0.179817 0.359635 0.250000 Ce\n0.640366 0.820184 0.250000 Ce\n0.179818 0.820184 0.250000 Ce\n0.820183 0.640366 0.750001 Ce\n0.359635 0.179817 0.750001 Ce\n0.820183 0.179817 0.750001 Ce\n0.333333 0.666666 0.750001 Ga\n0.666666 0.333334 0.250000 Ga\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ce-Ga",
"density": 8.135859850382435,
"density_atomic": 0.03999036322456728,
"volume": 200.04819548839106,
"volume_molar": 15.0589799001886,
"formula_full": "Ce6 Ga2",
"formula_reduced": "Ce3Ga",
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"energy": -43.65470743,
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"updated_at": "2021-11-28T01:35:35.332000Z",
"spacegroup": 194
},
{
"id": "mp-1232996",
"created_at": "2022-09-04T14:42:00.967301Z",
"structure_string": "Li1 Co2 O4\n1.0\n1.455061 -2.488766 -0.002109\n2.844518 0.114670 4.761584\n-4.022885 -2.565370 1.691269\nLi Co O\n1 2 4\ndirect\n0.282511 0.444871 0.589092 Li\n0.999657 0.010659 0.003813 Co\n0.504160 0.982832 0.497980 Co\n0.911602 0.188827 0.392762 O\n0.397641 0.187846 0.834863 O\n0.091315 0.801174 0.618571 O\n0.604783 0.821292 0.150418 O\n",
"nsites": 7,
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"elements": [
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"density": 4.0341173148491425,
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"volume": 77.71664465730751,
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"formula_full": "Li1 Co2 O4",
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},
{
"id": "mp-1315810",
"created_at": "2022-09-04T14:42:00.446372Z",
"structure_string": "Li6 Ti6 V2 O16\n1.0\n-1.674479 5.673090 -0.000217\n3.583460 1.058082 7.569739\n5.257995 1.553006 -2.514337\nLi Ti V O\n6 6 2 16\ndirect\n0.249567 0.752957 0.748203 Li\n0.750642 0.247227 0.252378 Li\n0.249337 0.247421 0.252354 Li\n0.750379 0.752664 0.748085 Li\n0.499979 0.500361 0.999571 Li\n0.999914 0.999799 0.498245 Li\n0.751477 0.753173 0.246729 Ti\n0.248354 0.245362 0.753371 Ti\n0.247541 0.752222 0.247112 Ti\n0.752548 0.246152 0.753122 Ti\n0.500195 0.995549 0.008956 Ti\n0.000194 0.504823 0.493474 Ti\n0.999991 0.000781 0.000661 V\n0.500002 0.498951 0.499036 V\n0.499707 0.754828 0.006285 O\n0.000178 0.255615 0.515085 O\n0.500148 0.243886 0.987878 O\n0.999658 0.746319 0.491152 O\n0.249447 0.508452 0.269992 O\n0.743140 0.013511 0.766369 O\n0.751299 0.508575 0.270712 O\n0.256283 0.013233 0.765673 O\n0.500206 0.259805 0.524197 O\n0.999738 0.754560 0.020026 O\n0.751557 0.487309 0.726500 O\n0.256299 0.991800 0.236098 O\n0.247873 0.487279 0.725836 O\n0.744339 0.992065 0.236864 O\n0.499763 0.738633 0.475934 O\n0.000244 0.246689 0.980105 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ti-V",
"density": 3.7878010365185273,
"density_atomic": 0.09965032844762672,
"volume": 301.052695634286,
"volume_molar": 6.04327236429036,
"formula_full": "Li6 Ti6 V2 O16",
"formula_reduced": "Li3Ti3VO8",
"formula_anonymous": "AB3C3D8",
"energy": -243.81351008,
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"updated_at": "2021-11-28T01:35:35.307000Z",
"spacegroup": 11
},
{
"id": "mp-1047971",
"created_at": "2022-09-04T14:42:04.411600Z",
"structure_string": "Ba4 Ca4 Ni4 F28\n1.0\n10.594768 0.000000 0.000000\n0.000000 5.699647 0.000000\n0.000000 0.306738 9.919482\nBa Ca Ni F\n4 4 4 28\ndirect\n0.333325 0.737874 0.507231 Ba\n0.833325 0.262126 0.992769 Ba\n0.666675 0.262126 0.492769 Ba\n0.166675 0.737874 0.007231 Ba\n0.407999 0.291606 0.822075 Ca\n0.907999 0.708394 0.677925 Ca\n0.092001 0.291606 0.322075 Ca\n0.592001 0.708394 0.177925 Ca\n0.622285 0.808740 0.807625 Ni\n0.377715 0.191260 0.192375 Ni\n0.877715 0.808740 0.307625 Ni\n0.122285 0.191260 0.692375 Ni\n0.421123 0.906615 0.108216 F\n0.032420 0.656953 0.367651 F\n0.702352 0.537498 0.737345 F\n0.297648 0.462502 0.262655 F\n0.456378 0.092927 0.353555 F\n0.798938 0.720456 0.476606 F\n0.773284 0.991485 0.747647 F\n0.956378 0.907073 0.146445 F\n0.467580 0.656953 0.867651 F\n0.202352 0.462502 0.762655 F\n0.078877 0.906615 0.608216 F\n0.578877 0.093385 0.891784 F\n0.273284 0.008515 0.752353 F\n0.957134 0.613806 0.885170 F\n0.543622 0.907073 0.646445 F\n0.043622 0.092927 0.853555 F\n0.226716 0.008515 0.252353 F\n0.921123 0.093385 0.391784 F\n0.457134 0.386194 0.614830 F\n0.967580 0.343047 0.632349 F\n0.042866 0.386194 0.114830 F\n0.726716 0.991485 0.247647 F\n0.542866 0.613806 0.385170 F\n0.298938 0.279544 0.023394 F\n0.201062 0.279544 0.523394 F\n0.701062 0.720456 0.976606 F\n0.532420 0.343047 0.132349 F\n0.797648 0.537498 0.237345 F\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.09269796290794,
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"volume": 599.0021812825072,
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"formula_full": "Ba4 Ca4 Ni4 F28",
"formula_reduced": "BaCaNiF7",
"formula_anonymous": "ABCD7",
"energy": -223.01926918,
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{
"id": "mp-756192",
"created_at": "2022-09-04T14:42:00.482788Z",
"structure_string": "Li8 Zn4 Fe4 P8 O32\n1.0\n-0.012411 6.053451 4.760445\n-0.011846 -6.053981 4.761078\n10.357097 -0.000479 -0.029312\nLi Zn Fe P O\n8 4 4 8 32\ndirect\n0.000004 0.000013 0.999990 Li\n0.499983 0.500004 0.999998 Li\n0.249990 0.750000 0.999933 Li\n0.750019 0.249961 0.000040 Li\n0.249985 0.249977 0.499985 Li\n0.749970 0.750005 0.500033 Li\n0.499992 0.999979 0.500000 Li\n0.999998 0.499978 0.499991 Li\n0.613413 0.363426 0.282646 Zn\n0.113376 0.863400 0.282671 Zn\n0.386551 0.636577 0.717380 Zn\n0.886637 0.136626 0.717352 Zn\n0.112465 0.362403 0.219957 Fe\n0.887407 0.637487 0.780115 Fe\n0.612323 0.862359 0.220072 Fe\n0.387613 0.137597 0.779924 Fe\n0.333624 0.083559 0.095581 P\n0.833610 0.583607 0.095618 P\n0.666400 0.916439 0.904430 P\n0.166445 0.416403 0.904399 P\n0.834131 0.084200 0.406900 P\n0.334132 0.584126 0.406968 P\n0.165855 0.915798 0.593098 P\n0.665855 0.415909 0.592999 P\n0.727711 0.977795 0.043711 O\n0.227767 0.477651 0.043710 O\n0.272309 0.022235 0.956312 O\n0.772264 0.522384 0.956319 O\n0.495351 0.245327 0.099816 O\n0.995359 0.745325 0.099859 O\n0.504682 0.754682 0.900194 O\n0.004662 0.254704 0.900155 O\n0.495245 0.745276 0.405195 O\n0.995396 0.245302 0.405151 O\n0.504782 0.254720 0.594815 O\n0.004585 0.754672 0.594900 O\n0.227571 0.977621 0.453841 O\n0.727697 0.477703 0.453744 O\n0.772400 0.022346 0.546151 O\n0.272287 0.522261 0.546208 O\n0.164538 0.118126 0.166331 O\n0.664541 0.618099 0.166377 O\n0.368201 0.914554 0.166385 O\n0.868182 0.414489 0.166272 O\n0.631849 0.085437 0.833610 O\n0.131892 0.585511 0.833719 O\n0.835514 0.881831 0.833743 O\n0.335487 0.381850 0.833667 O\n0.868422 0.914367 0.335942 O\n0.368549 0.414270 0.336110 O\n0.664289 0.118753 0.336090 O\n0.164218 0.618527 0.336092 O\n0.131540 0.085656 0.663992 O\n0.631386 0.585794 0.663769 O\n0.335733 0.881303 0.663879 O\n0.835814 0.381595 0.663863 O\n",
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"formula_full": "Li8 Zn4 Fe4 P8 O32",
"formula_reduced": "Li2ZnFe(PO4)2",
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"updated_at": "2021-11-28T01:35:33.715000Z",
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{
"id": "mp-1213055",
"created_at": "2022-09-04T14:42:04.423427Z",
"structure_string": "Cu1 Pb1 F6\n1.0\n5.338265 -0.013948 0.018590\n2.482407 4.127163 2.436694\n0.001692 0.083163 5.647632\nCu Pb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Pb\n0.126198 0.108158 0.238595 F\n0.873802 0.891842 0.761405 F\n0.234366 0.120453 0.763063 F\n0.765634 0.879547 0.236937 F\n0.378525 0.485054 0.258005 F\n0.621475 0.514946 0.741995 F\n",
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"density": 5.171132512688882,
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"volume": 123.54544248435731,
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"formula_full": "Cu1 Pb1 F6",
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"spacegroup": 2
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{
"id": "mp-1302604",
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"structure_string": "Na1 Mn3 V4 O12\n1.0\n-3.749138 3.757450 -3.749464\n3.757443 -3.748830 -3.748862\n-3.741626 -3.741505 -3.740544\nNa Mn V O\n1 3 4 12\ndirect\n0.000070 0.000001 0.000054 Na\n0.500017 0.000970 0.498887 Mn\n0.500412 0.500328 0.000055 Mn\n0.998556 0.498579 0.500184 Mn\n0.000240 0.500117 0.999817 V\n0.499785 0.500026 0.500209 V\n0.499868 0.999847 0.000119 V\n0.999930 0.999814 0.500074 V\n0.106412 0.811513 0.694484 O\n0.497907 0.189774 0.710412 O\n0.502446 0.810253 0.289377 O\n0.893657 0.188598 0.305646 O\n0.705160 0.893527 0.800774 O\n0.692024 0.502049 0.208335 O\n0.308225 0.497826 0.791992 O\n0.295265 0.106855 0.199203 O\n0.188219 0.294858 0.506288 O\n0.810457 0.307692 0.900296 O\n0.189512 0.692182 0.099990 O\n0.811838 0.705194 0.493802 O\n",
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"formula_full": "Na1 Mn3 V4 O12",
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{
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"structure_string": "Nd2 Ir1 Pd1\n1.0\n0.000000 3.580547 3.580547\n3.580547 0.000000 3.580547\n3.580547 3.580547 0.000000\nNd Ir Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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"density": 10.61936576649694,
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"formula_full": "Nd2 Ir1 Pd1",
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{
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"created_at": "2022-09-04T14:42:07.407413Z",
"structure_string": "Fe1 Ni1 As4\n1.0\n3.109013 0.000000 0.000000\n0.000000 5.165475 0.000000\n0.000000 0.013999 5.933153\nFe Ni As\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n0.500000 0.317080 0.860926 As\n0.500000 0.682920 0.139074 As\n0.000000 0.811555 0.632151 As\n0.000000 0.188445 0.367849 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Ni",
"As"
],
"chemical_system": "As-Fe-Ni",
"density": 7.218830501005201,
"density_atomic": 0.06296988506915752,
"volume": 95.28364222692197,
"volume_molar": 9.563525093600065,
"formula_full": "Fe1 Ni1 As4",
"formula_reduced": "FeNiAs4",
"formula_anonymous": "ABC4",
"energy": -34.43802323,
"energy_per_atom": -5.739670538333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.43802323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6090241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.577000Z",
"spacegroup": 10
},
{
"id": "mp-1222427",
"created_at": "2022-09-04T14:42:04.356897Z",
"structure_string": "Lu2 Fe4 Si9\n1.0\n1.964176 -3.402052 0.000000\n1.964176 3.402052 0.000000\n0.000000 0.000000 15.856992\nLu Fe Si\n2 4 9\ndirect\n0.333333 0.666667 0.240751 Lu\n0.666667 0.333333 0.759249 Lu\n0.333333 0.666667 0.590808 Fe\n0.666667 0.333333 0.409192 Fe\n0.666667 0.333333 0.103426 Fe\n0.333333 0.666667 0.896574 Fe\n0.333333 0.666667 0.434228 Si\n0.666667 0.333333 0.565772 Si\n0.666667 0.333333 0.956672 Si\n0.333333 0.666667 0.043328 Si\n0.000000 0.000000 0.652643 Si\n0.000000 0.000000 0.347357 Si\n0.000000 0.000000 0.129507 Si\n0.000000 0.000000 0.870493 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 15,
"nelements": 3,
"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Lu-Si",
"density": 6.472929767109449,
"density_atomic": 0.07078139352849575,
"volume": 211.92010007490427,
"volume_molar": 8.508084483495734,
"formula_full": "Lu2 Fe4 Si9",
"formula_reduced": "Lu2Fe4Si9",
"formula_anonymous": "A2B4C9",
"energy": -95.92313045,
"energy_per_atom": -6.394875363333333,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0084037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.137000Z",
"spacegroup": 164
}
]
}