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{
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"results": [
{
"id": "mp-12061",
"created_at": "2022-09-04T14:44:42.332484Z",
"structure_string": "Lu1 Fe2 B2\n1.0\n-1.735527 1.735527 4.611602\n1.735527 -1.735527 4.611602\n1.735527 1.735527 -4.611602\nLu Fe B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.611218 0.611218 0.000000 B\n0.388782 0.388782 0.000000 B\n",
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{
"id": "mp-1227706",
"created_at": "2022-09-04T14:40:43.697445Z",
"structure_string": "Ca8 Ti4 Mn4 O24\n1.0\n5.430625 -0.003074 -5.369882\n-5.430613 -0.003066 -5.369869\n0.000001 7.618160 -5.365536\nCa Ti Mn O\n8 4 4 24\ndirect\n0.390607 0.851614 0.250809 Ca\n0.890586 0.351627 0.250764 Ca\n0.898093 0.859284 0.249317 Ca\n0.398127 0.359261 0.249334 Ca\n0.109262 0.648107 0.749328 Ca\n0.609270 0.148068 0.749317 Ca\n0.601646 0.640623 0.750787 Ca\n0.101646 0.140581 0.750793 Ca\n0.500059 0.999906 0.499981 Ti\n0.000130 0.499941 0.499958 Ti\n0.249797 0.250087 0.999966 Ti\n0.749939 0.750043 0.999961 Ti\n0.749837 0.250302 0.999828 Mn\n0.000304 0.000009 0.499838 Mn\n0.249909 0.750301 0.999971 Mn\n0.500324 0.499916 0.499933 Mn\n0.271599 0.480631 0.461443 O\n0.771634 0.980653 0.461423 O\n0.269562 0.978770 0.038261 O\n0.769524 0.478746 0.038248 O\n0.228755 0.019552 0.538242 O\n0.728780 0.519534 0.538263 O\n0.230666 0.521593 0.961450 O\n0.730639 0.021626 0.961413 O\n0.021680 0.808079 0.962964 O\n0.521654 0.308086 0.962933 O\n0.441873 0.727977 0.537398 O\n0.941863 0.228022 0.537380 O\n0.477984 0.691856 0.037410 O\n0.978010 0.191870 0.037374 O\n0.058084 0.771660 0.462945 O\n0.558098 0.271674 0.462962 O\n0.651250 0.668071 0.252522 O\n0.151282 0.168108 0.252469 O\n0.581664 0.099014 0.247479 O\n0.081653 0.598990 0.247533 O\n0.849021 0.831677 0.747484 O\n0.349026 0.331654 0.747524 O\n0.918083 0.401251 0.752469 O\n0.418081 0.901235 0.752527 O\n",
"nsites": 40,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.1684881508083675,
"density_atomic": 0.08998943336764227,
"volume": 444.49663147210015,
"volume_molar": 6.692053205177084,
"formula_full": "Ca8 Ti4 Mn4 O24",
"formula_reduced": "Ca2TiMnO6",
"formula_anonymous": "ABC2D6",
"energy": -324.6461884,
"energy_per_atom": -8.11615471,
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"band_gap": 1.9470000000000005,
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"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.025000Z",
"spacegroup": 14
},
{
"id": "mp-654887",
"created_at": "2022-09-04T14:40:12.579664Z",
"structure_string": "Co2 H64 C16 S8 N4 O20\n1.0\n11.487105 0.000000 0.000000\n0.000000 10.530479 0.000000\n0.000000 6.881669 10.472611\nCo H C S N O\n2 64 16 8 4 20\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.996540 0.170422 0.474398 H\n0.419594 0.605317 0.366674 H\n0.827222 0.745146 0.419770 H\n0.886754 0.357147 0.484735 H\n0.386754 0.642853 0.015265 H\n0.021335 0.192791 0.323364 H\n0.084164 0.986537 0.822072 H\n0.496989 0.584658 0.726213 H\n0.879745 0.135038 0.398878 H\n0.003011 0.584658 0.226213 H\n0.824020 0.518151 0.342380 H\n0.324020 0.481849 0.157620 H\n0.912103 0.560758 0.772760 H\n0.610365 0.801824 0.363310 H\n0.569721 0.565498 0.128267 H\n0.736675 0.329514 0.914011 H\n0.672778 0.745146 0.919770 H\n0.791886 0.982998 0.837301 H\n0.120255 0.864962 0.601122 H\n0.379745 0.864962 0.101122 H\n0.664355 0.532098 0.641729 H\n0.919594 0.394683 0.133326 H\n0.478665 0.192791 0.823364 H\n0.503011 0.415342 0.273787 H\n0.496540 0.829578 0.025602 H\n0.763325 0.329514 0.414011 H\n0.503460 0.170422 0.974398 H\n0.584164 0.013463 0.677928 H\n0.113246 0.642853 0.515265 H\n0.080406 0.605317 0.866674 H\n0.003460 0.829578 0.525602 H\n0.978665 0.807209 0.676636 H\n0.087897 0.439242 0.227240 H\n0.283976 0.662088 0.282292 H\n0.930279 0.565498 0.628267 H\n0.783976 0.337912 0.217708 H\n0.675980 0.518151 0.842380 H\n0.335645 0.467902 0.358271 H\n0.164355 0.467902 0.858271 H\n0.889635 0.801824 0.863310 H\n0.835645 0.532098 0.141729 H\n0.915836 0.013463 0.177928 H\n0.580406 0.394683 0.633326 H\n0.263325 0.670486 0.085989 H\n0.327222 0.254854 0.080230 H\n0.708114 0.982998 0.337301 H\n0.110365 0.198176 0.136690 H\n0.430279 0.434502 0.871733 H\n0.521335 0.807209 0.176636 H\n0.716024 0.337912 0.717708 H\n0.587897 0.560758 0.272760 H\n0.620255 0.135038 0.898878 H\n0.208114 0.017002 0.162699 H\n0.613246 0.357147 0.984735 H\n0.415836 0.986537 0.322072 H\n0.216024 0.662088 0.782292 H\n0.172778 0.254854 0.580230 H\n0.069721 0.434502 0.371733 H\n0.236675 0.670486 0.585989 H\n0.175980 0.481849 0.657620 H\n0.389635 0.198176 0.636690 H\n0.291886 0.017002 0.662699 H\n0.412103 0.439242 0.727240 H\n0.996989 0.415342 0.773787 H\n0.842671 0.396084 0.394311 C\n0.042638 0.796479 0.617084 C\n0.360034 0.588147 0.307517 C\n0.957362 0.203521 0.382916 C\n0.657329 0.396084 0.894311 C\n0.639966 0.411853 0.692483 C\n0.542638 0.203521 0.882916 C\n0.139966 0.588147 0.807517 C\n0.457362 0.796479 0.117084 C\n0.157329 0.603916 0.605689 C\n0.342671 0.603916 0.105689 C\n0.028884 0.464521 0.281866 C\n0.860034 0.411853 0.192483 C\n0.971116 0.535479 0.718134 C\n0.528884 0.535479 0.218134 C\n0.471116 0.464521 0.781866 C\n0.181241 0.076789 0.765492 S\n0.868334 0.827879 0.067642 S\n0.368334 0.172121 0.432358 S\n0.631666 0.827879 0.567642 S\n0.681241 0.923211 0.734508 S\n0.818759 0.923211 0.234508 S\n0.131666 0.172121 0.932358 S\n0.318759 0.076789 0.265492 S\n0.422038 0.631790 0.186334 N\n0.077962 0.631790 0.686334 N\n0.922038 0.368210 0.313666 N\n0.577962 0.368210 0.813666 N\n0.819687 0.750069 0.862863 O\n0.279054 0.914367 0.486764 O\n0.319687 0.249931 0.637137 O\n0.737198 0.044276 0.765076 O\n0.605846 0.811155 0.866906 O\n0.180313 0.249931 0.137137 O\n0.885773 0.143240 0.960179 O\n0.614227 0.143240 0.460179 O\n0.262802 0.955724 0.234924 O\n0.394154 0.188845 0.133094 O\n0.762802 0.044276 0.265076 O\n0.237198 0.955724 0.734924 O\n0.105846 0.188845 0.633094 O\n0.779054 0.085633 0.013236 O\n0.114227 0.856760 0.039821 O\n0.220946 0.914367 0.986764 O\n0.720946 0.085633 0.513236 O\n0.385773 0.856760 0.539821 O\n0.894154 0.811155 0.366906 O\n0.680313 0.750069 0.362863 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-S",
"density": 1.3200780704191102,
"density_atomic": 0.08998935974863544,
"volume": 1266.816436059027,
"volume_molar": 6.692058679850001,
"formula_full": "Co2 H64 C16 S8 N4 O20",
"formula_reduced": "CoH32C8S4(NO5)2",
"formula_anonymous": "AB2C4D8E10F32",
"energy": -584.36254563,
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"updated_at": "2021-11-28T01:34:48.411000Z",
"spacegroup": 14
},
{
"id": "mp-753783",
"created_at": "2022-09-04T14:39:26.262739Z",
"structure_string": "Li10 In2 O8\n1.0\n4.815043 0.000000 0.000000\n0.000000 6.634320 0.000000\n0.000000 0.000000 6.957392\nLi In O\n10 2 8\ndirect\n0.249257 0.762041 0.806316 Li\n0.249257 0.237959 0.806316 Li\n0.765763 0.500000 0.000000 Li\n0.249257 0.762041 0.193684 Li\n0.249257 0.237959 0.193684 Li\n0.750743 0.737959 0.306316 Li\n0.750743 0.262041 0.306316 Li\n0.234237 0.000000 0.500000 Li\n0.750743 0.262041 0.693684 Li\n0.750743 0.737959 0.693684 Li\n0.771672 0.000000 0.000000 In\n0.228328 0.500000 0.500000 In\n0.008607 0.000000 0.747995 O\n0.535596 0.741741 0.000000 O\n0.535596 0.258259 0.000000 O\n0.008607 0.000000 0.252005 O\n0.991393 0.500000 0.247994 O\n0.464404 0.758259 0.500000 O\n0.464404 0.241741 0.500000 O\n0.991393 0.500000 0.752005 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "In-Li-O",
"density": 3.1906253798581634,
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"volume": 222.250659737204,
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"formula_full": "Li10 In2 O8",
"formula_reduced": "Li5InO4",
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"energy": -104.45529758,
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"updated_at": "2021-11-28T01:34:38.136000Z",
"spacegroup": 59
},
{
"id": "mp-757955",
"created_at": "2022-09-04T14:42:56.526421Z",
"structure_string": "Li9 Mn3 P6 O24\n1.0\n7.156163 -4.494760 0.000000\n7.156163 4.494760 0.000000\n4.333020 0.000000 7.255237\nLi Mn P O\n9 3 6 24\ndirect\n0.826815 0.298073 0.644958 Li\n0.746942 0.346443 0.149790 Li\n0.346443 0.149790 0.746942 Li\n0.997419 0.997419 0.997419 Li\n0.508770 0.508770 0.508770 Li\n0.650906 0.650906 0.650906 Li\n0.644958 0.826815 0.298073 Li\n0.298073 0.644958 0.826815 Li\n0.149790 0.746942 0.346443 Li\n0.144807 0.144807 0.144807 Mn\n0.355574 0.355574 0.355574 Mn\n0.853856 0.853856 0.853856 Mn\n0.747561 0.051505 0.446137 P\n0.949985 0.549160 0.248070 P\n0.549160 0.248070 0.949985 P\n0.446137 0.747561 0.051505 P\n0.051505 0.446137 0.747561 P\n0.248070 0.949985 0.549160 P\n0.904876 0.073516 0.252850 O\n0.741257 0.098498 0.928897 O\n0.895635 0.470709 0.687878 O\n0.023141 0.608064 0.805622 O\n0.599174 0.247149 0.424734 O\n0.390092 0.176422 0.990793 O\n0.306881 0.112632 0.521855 O\n0.765227 0.553868 0.403458 O\n0.928897 0.741257 0.098498 O\n0.176422 0.990793 0.390092 O\n0.521855 0.306881 0.112632 O\n0.553868 0.403458 0.765227 O\n0.424734 0.599174 0.247149 O\n0.470709 0.687878 0.895635 O\n0.805622 0.023141 0.608064 O\n0.247149 0.424734 0.599174 O\n0.073516 0.252850 0.904876 O\n0.608064 0.805622 0.023141 O\n0.687878 0.895635 0.470709 O\n0.403458 0.765227 0.553868 O\n0.990793 0.390092 0.176422 O\n0.112632 0.521855 0.306881 O\n0.252850 0.904876 0.073516 O\n0.098498 0.928897 0.741257 O\n",
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"elements": [
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"formula_full": "Li9 Mn3 P6 O24",
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"updated_at": "2021-11-28T01:36:00.856000Z",
"spacegroup": 146
},
{
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0270049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.219000Z",
"spacegroup": 2
},
{
"id": "mp-27404",
"created_at": "2022-09-04T14:47:21.289090Z",
"structure_string": "As3 H5 O10\n1.0\n4.794911 0.000000 0.000000\n-1.123352 5.726214 0.000000\n-0.637025 -1.529995 7.285582\nAs H O\n3 5 10\ndirect\n0.500000 0.500000 0.500000 As\n0.912323 0.251752 0.232893 As\n0.087677 0.748248 0.767107 As\n0.800347 0.851666 0.106575 H\n0.199653 0.148334 0.893425 H\n0.000000 0.500000 0.000000 H\n0.472129 0.803662 0.339250 H\n0.527871 0.196338 0.660750 H\n0.026565 0.307976 0.030979 O\n0.703417 0.961746 0.189672 O\n0.296583 0.038254 0.810328 O\n0.688056 0.445185 0.286999 O\n0.811301 0.757695 0.605703 O\n0.188699 0.242305 0.394297 O\n0.666456 0.295335 0.599799 O\n0.333544 0.704665 0.400201 O\n0.311944 0.554815 0.713001 O\n0.973435 0.692024 0.969021 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"As",
"H",
"O"
],
"chemical_system": "As-H-O",
"density": 3.2357643473492432,
"density_atomic": 0.08998292982345817,
"volume": 200.03794092185112,
"volume_molar": 6.692536875399731,
"formula_full": "As3 H5 O10",
"formula_reduced": "As3(HO2)5",
"formula_anonymous": "A3B5C10",
"energy": -106.67937986,
"energy_per_atom": -5.926632214444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.80937986,
"band_gap": 3.0666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.883000Z",
"spacegroup": 2
}
]
}