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{
"id": "mp-756873",
"created_at": "2022-09-04T14:48:16.382493Z",
"structure_string": "Li4 Cr2 O8\n1.0\n5.193492 0.000000 0.000000\n-2.154606 -4.826986 0.000000\n-2.554377 0.071266 -7.340760\nLi Cr O\n4 2 8\ndirect\n0.768825 0.283683 0.178231 Li\n0.980421 0.741335 0.466448 Li\n0.059098 0.276697 0.564518 Li\n0.199443 0.237369 0.978725 Li\n0.405897 0.717644 0.248295 Cr\n0.596247 0.277251 0.747992 Cr\n0.258730 0.875022 0.072454 O\n0.502016 0.487389 0.184629 O\n0.715472 0.960805 0.377722 O\n0.147571 0.543816 0.355526 O\n0.824369 0.458039 0.627858 O\n0.321691 0.019486 0.617000 O\n0.425049 0.450598 0.796542 O\n0.793073 0.180067 0.944360 O\n",
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{
"id": "mp-753239",
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"structure_string": "Li2 Sn2 P2 H2 O10\n1.0\n5.925812 -0.108485 0.093093\n-2.437245 7.757407 0.206424\n-0.667920 -1.982073 4.731439\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.399116 0.824072 0.749908 Li\n0.600884 0.175928 0.250092 Li\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.354629 0.220263 0.649675 P\n0.645371 0.779737 0.350325 P\n0.047911 0.300209 0.372323 H\n0.952089 0.699791 0.627677 H\n0.065148 0.760681 0.819913 O\n0.216485 0.352911 0.677270 O\n0.376337 0.691396 0.356729 O\n0.240872 0.049644 0.362733 O\n0.336107 0.135947 0.889735 O\n0.663893 0.864053 0.110265 O\n0.759128 0.950356 0.637267 O\n0.623663 0.308604 0.643271 O\n0.783515 0.647089 0.322730 O\n0.934852 0.239319 0.180087 O\n",
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"formula_full": "Li2 Sn2 P2 H2 O10",
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"spacegroup": 2
},
{
"id": "mp-567332",
"created_at": "2022-09-04T14:48:16.425589Z",
"structure_string": "Ce2\n1.0\n1.662110 2.885654 0.000000\n-1.662110 2.885654 0.000000\n0.000000 1.927672 5.439661\nCe\n2\ndirect\n0.744639 0.744639 0.249505 Ce\n0.255361 0.255361 0.750495 Ce\n",
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"volume": 52.18021327092438,
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"formula_full": "Ce2",
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},
{
"id": "mp-569531",
"created_at": "2022-09-04T14:48:15.283504Z",
"structure_string": "Rb8 Cu4 Br12\n1.0\n4.461074 0.000000 0.000000\n0.000000 13.330823 0.000000\n0.000000 0.000000 13.822458\nRb Cu Br\n8 4 12\ndirect\n0.750000 0.987254 0.824294 Rb\n0.250000 0.012746 0.175706 Rb\n0.750000 0.826293 0.476186 Rb\n0.250000 0.173707 0.523814 Rb\n0.750000 0.487254 0.675706 Rb\n0.250000 0.673707 0.976186 Rb\n0.750000 0.326293 0.023814 Rb\n0.250000 0.512746 0.324294 Rb\n0.250000 0.755423 0.689477 Cu\n0.250000 0.255423 0.810523 Cu\n0.750000 0.244577 0.310523 Cu\n0.750000 0.744577 0.189477 Cu\n0.750000 0.226652 0.720336 Br\n0.250000 0.273348 0.220336 Br\n0.250000 0.433766 0.860502 Br\n0.750000 0.362350 0.447650 Br\n0.250000 0.773348 0.279664 Br\n0.750000 0.566234 0.139498 Br\n0.750000 0.066234 0.360502 Br\n0.250000 0.933766 0.639498 Br\n0.750000 0.726652 0.779664 Br\n0.250000 0.137650 0.947650 Br\n0.750000 0.862350 0.052350 Br\n0.250000 0.637650 0.552350 Br\n",
"nsites": 24,
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"volume": 822.0186452941442,
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"formula_full": "Rb8 Cu4 Br12",
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{
"id": "mp-972455",
"created_at": "2022-09-04T14:48:19.771129Z",
"structure_string": "Tm1 Lu1 In2\n1.0\n0.000000 3.715166 3.715166\n3.715166 0.000000 3.715166\n3.715166 3.715166 0.000000\nTm Lu In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"density_atomic": 0.039002758596968355,
"volume": 102.55684838433238,
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"formula_full": "Tm1 Lu1 In2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:51.758000Z",
"spacegroup": 225
},
{
"id": "mp-1228501",
"created_at": "2022-09-04T14:48:18.949007Z",
"structure_string": "Ba3 La3 Cu6 O14\n1.0\n5.660511 0.000000 0.000000\n0.000000 5.742774 0.000000\n0.000000 0.000000 11.062821\nBa La Cu O\n3 3 6 14\ndirect\n0.500000 0.000000 0.831143 Ba\n0.500000 0.000000 0.168857 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 0.837611 La\n0.000000 0.500000 0.162389 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.649228 Cu\n0.000000 0.000000 0.350772 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.658633 Cu\n0.500000 0.500000 0.341367 Cu\n0.500000 0.500000 0.833410 O\n0.500000 0.500000 0.166590 O\n0.246736 0.233347 0.654055 O\n0.753264 0.766653 0.654055 O\n0.753264 0.233347 0.654055 O\n0.246736 0.766653 0.654055 O\n0.753264 0.766653 0.345945 O\n0.246736 0.233347 0.345945 O\n0.246736 0.766653 0.345945 O\n0.753264 0.233347 0.345945 O\n0.215676 0.254654 0.000000 O\n0.784324 0.745346 0.000000 O\n0.784324 0.254654 0.000000 O\n0.215676 0.745346 0.000000 O\n",
"nsites": 26,
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"elements": [
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"density": 6.621317330070178,
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"formula_full": "Ba3 La3 Cu6 O14",
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"updated_at": "2021-11-28T01:39:06.604000Z",
"spacegroup": 47
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{
"id": "mp-1343204",
"created_at": "2022-09-04T14:48:15.350777Z",
"structure_string": "Ca3 Bi2 As2 O12\n1.0\n5.516604 0.000000 0.000000\n0.196167 7.200865 0.000000\n0.209354 1.748669 7.455945\nCa Bi As O\n3 2 2 12\ndirect\n0.763511 0.083612 0.697383 Ca\n0.765513 0.716105 0.089687 Ca\n0.260325 0.284241 0.927473 Ca\n0.244410 0.397149 0.415162 Bi\n0.730109 0.593640 0.571721 Bi\n0.798558 0.203016 0.193646 As\n0.319115 0.805282 0.809784 As\n0.496183 0.341221 0.640692 O\n0.923189 0.134472 0.403742 O\n0.443201 0.587835 0.914082 O\n0.516910 0.606420 0.335018 O\n0.006653 0.804718 0.801067 O\n0.002333 0.639232 0.356571 O\n0.484367 0.232329 0.208121 O\n0.008458 0.358631 0.662924 O\n0.427441 0.969399 0.918001 O\n0.469919 0.869311 0.602038 O\n0.875874 0.055376 0.052107 O\n0.949902 0.410448 0.095776 O\n",
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{
"id": "mp-1094639",
"created_at": "2022-09-04T14:48:15.352061Z",
"structure_string": "Mg1 Ga5\n1.0\n1.596159 -7.124899 0.000000\n1.596159 7.124899 0.000000\n0.000000 0.000000 5.005344\nMg Ga\n1 5\ndirect\n0.778672 0.221328 0.500000 Mg\n0.999535 0.000465 0.000000 Ga\n0.334514 0.665486 0.000000 Ga\n0.664770 0.335230 0.000000 Ga\n0.108312 0.891688 0.500000 Ga\n0.447530 0.552470 0.500000 Ga\n",
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{
"id": "mp-1072824",
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"structure_string": "Dy2 Cu2 Sn2\n1.0\n2.258902 -3.912532 0.000000\n2.258902 3.912532 0.000000\n0.000000 0.000000 7.380942\nDy Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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{
"id": "mp-1201162",
"created_at": "2022-09-04T14:48:15.419025Z",
"structure_string": "Te4 S28 Br8\n1.0\n9.294203 0.000000 0.000000\n0.000000 10.124794 0.000000\n0.000000 0.000000 13.922740\nTe S Br\n4 28 8\ndirect\n0.250000 0.298802 0.409215 Te\n0.250000 0.798802 0.090785 Te\n0.750000 0.701198 0.590785 Te\n0.750000 0.201198 0.909215 Te\n0.459957 0.175788 0.482491 S\n0.040043 0.675788 0.017509 S\n0.959957 0.824212 0.517509 S\n0.540043 0.324212 0.982491 S\n0.540043 0.824212 0.517509 S\n0.959957 0.324212 0.982491 S\n0.040043 0.175788 0.482491 S\n0.459957 0.675788 0.017509 S\n0.522170 0.260949 0.606332 S\n0.977830 0.760949 0.893668 S\n0.022170 0.739051 0.393668 S\n0.477830 0.239051 0.106332 S\n0.477830 0.739051 0.393668 S\n0.022170 0.239051 0.106332 S\n0.977830 0.260949 0.606332 S\n0.522170 0.760949 0.893668 S\n0.428674 0.156264 0.720058 S\n0.071326 0.656264 0.779942 S\n0.928674 0.843736 0.279942 S\n0.571326 0.343736 0.220058 S\n0.571326 0.843736 0.279942 S\n0.928674 0.343736 0.220058 S\n0.071326 0.156264 0.720058 S\n0.428674 0.656264 0.779942 S\n0.250000 0.255399 0.770020 S\n0.250000 0.755399 0.729980 S\n0.750000 0.744601 0.229980 S\n0.750000 0.244601 0.270020 S\n0.250000 0.487242 0.537182 Br\n0.250000 0.987242 0.962818 Br\n0.750000 0.512758 0.462818 Br\n0.750000 0.012758 0.037182 Br\n0.250000 0.079245 0.296869 Br\n0.250000 0.579245 0.203131 Br\n0.750000 0.920755 0.703131 Br\n0.750000 0.420755 0.796869 Br\n",
"nsites": 40,
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"volume": 1310.1561586877208,
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"formula_full": "Te4 S28 Br8",
"formula_reduced": "TeS7Br2",
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"spacegroup": 62
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{
"id": "mp-1235059",
"created_at": "2022-09-04T14:48:15.420940Z",
"structure_string": "Li1 O8\n1.0\n4.680267 0.030675 1.916040\n1.982558 4.453103 1.541215\n0.569716 -0.340467 5.069074\nLi O\n1 8\ndirect\n0.495530 0.803706 0.803706 Li\n0.842098 0.333358 0.820393 O\n0.150600 0.233297 0.699617 O\n0.150600 0.699617 0.233297 O\n0.842098 0.820393 0.333358 O\n0.838017 0.255822 0.255822 O\n0.153713 0.741225 0.741225 O\n0.142059 0.152549 0.152549 O\n0.843618 0.864795 0.864795 O\n",
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"volume": 101.66840431506266,
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"formula_full": "Li1 O8",
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{
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"created_at": "2022-09-04T14:48:15.473328Z",
"structure_string": "Ag3 Pt1\n1.0\n4.104004 0.000000 0.000000\n0.000000 4.104004 0.000000\n0.000000 0.000000 4.104004\nAg Pt\n3 1\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ag",
"Pt"
],
"chemical_system": "Ag-Pt",
"density": 12.460414061673449,
"density_atomic": 0.057867759139655264,
"volume": 69.12311897798898,
"volume_molar": 10.406728806391925,
"formula_full": "Ag3 Pt1",
"formula_reduced": "Ag3Pt",
"formula_anonymous": "AB3",
"energy": -14.51806915,
"energy_per_atom": -3.6295172875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.51806915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.441000Z",
"spacegroup": 221
}
]
}