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{
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{
"id": "mp-28003",
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{
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{
"id": "mp-1106145",
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"structure_string": "Ce10 Si6\n1.0\n0.000000 0.000000 -5.971544\n-4.437575 -7.686105 0.000000\n-4.398450 7.663516 0.000000\nCe Si\n10 6\ndirect\n0.500002 0.333065 0.666176 Ce\n0.500002 0.666889 0.333824 Ce\n0.000002 0.666935 0.333824 Ce\n0.000002 0.333111 0.666176 Ce\n0.749953 0.261102 0.000000 Ce\n0.750012 0.739171 0.738732 Ce\n0.750012 0.000440 0.261268 Ce\n0.249953 0.738898 0.000000 Ce\n0.250012 0.260829 0.261268 Ce\n0.250012 0.999560 0.738732 Ce\n0.749972 0.616388 0.000000 Si\n0.750023 0.383589 0.383661 Si\n0.750023 0.999929 0.616339 Si\n0.249972 0.383612 0.000000 Si\n0.250023 0.616411 0.616339 Si\n0.250023 0.000071 0.383661 Si\n",
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"formula_full": "Ce10 Si6",
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{
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{
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"structure_string": "Li24 Mn7 Cr5 O36\n1.0\n5.005865 0.000000 0.000000\n-2.479146 4.354056 0.000000\n-0.140270 -0.190583 28.827194\nLi Mn Cr O\n24 7 5 36\ndirect\n0.166107 0.666679 0.666723 Li\n0.166739 0.666572 0.916657 Li\n0.495231 0.669844 0.833274 Li\n0.833954 0.335544 0.333327 Li\n0.831311 0.335186 0.583348 Li\n0.832561 0.333053 0.833425 Li\n0.163810 0.339722 0.499845 Li\n0.498870 0.999483 0.999876 Li\n0.498816 0.997448 0.249995 Li\n0.499942 0.000947 0.500015 Li\n0.837965 0.661037 0.999721 Li\n0.826162 0.000620 0.166510 Li\n0.167170 0.668084 0.166649 Li\n0.826235 0.002641 0.666861 Li\n0.508177 0.329470 0.666594 Li\n0.496995 0.673046 0.333449 Li\n0.169572 0.992118 0.333224 Li\n0.171959 0.996536 0.833597 Li\n0.163664 0.339194 0.999998 Li\n0.500080 0.002812 0.750039 Li\n0.837189 0.658665 0.500159 Li\n0.164191 0.667411 0.416676 Li\n0.507086 0.331227 0.166822 Li\n0.831723 0.335567 0.083297 Li\n0.167688 0.333211 0.749998 Mn\n0.833638 0.999008 0.416693 Mn\n0.499443 0.333935 0.916676 Mn\n0.500911 0.665991 0.083283 Mn\n0.832432 0.666526 0.250011 Mn\n0.833630 0.999563 0.916677 Mn\n0.500658 0.665869 0.583309 Mn\n0.832358 0.671686 0.750018 Cr\n0.495629 0.335514 0.416678 Cr\n0.163789 0.004030 0.083331 Cr\n0.162928 0.003838 0.583307 Cr\n0.165391 0.327822 0.250012 Cr\n0.139445 0.639818 0.787874 O\n0.858591 0.355756 0.711823 O\n0.810129 0.307694 0.454739 O\n0.525208 0.667947 0.953819 O\n0.500796 0.638441 0.712807 O\n0.526363 0.026605 0.378729 O\n0.808267 0.665803 0.879402 O\n0.474934 0.974068 0.121289 O\n0.194061 0.332175 0.620428 O\n0.166455 0.306396 0.379375 O\n0.165157 0.308263 0.879512 O\n0.495673 0.353869 0.787673 O\n0.192483 0.691173 0.045355 O\n0.480259 0.338854 0.545514 O\n0.856867 0.998867 0.287322 O\n0.859934 0.000902 0.787229 O\n0.834479 0.972446 0.046156 O\n0.834204 0.972741 0.546195 O\n0.162753 0.020932 0.454306 O\n0.167730 0.025153 0.953953 O\n0.140145 0.997236 0.212588 O\n0.145230 0.003426 0.712420 O\n0.527803 0.665710 0.453792 O\n0.809230 0.309032 0.954592 O\n0.502899 0.644947 0.212484 O\n0.828748 0.686491 0.121019 O\n0.828047 0.686557 0.621143 O\n0.812984 0.671362 0.379027 O\n0.523841 0.024076 0.878754 O\n0.193515 0.332468 0.120592 O\n0.474900 0.973778 0.621283 O\n0.499555 0.361412 0.287277 O\n0.479680 0.338089 0.045693 O\n0.192490 0.691743 0.545366 O\n0.141936 0.645689 0.288256 O\n0.861210 0.360184 0.212140 O\n",
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{
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"structure_string": "Li14 Bi4 P14 O48\n1.0\n5.246861 0.000000 0.000000\n0.000000 12.182786 0.000000\n0.000000 1.543866 16.081359\nLi Bi P O\n14 4 14 48\ndirect\n0.232191 0.476714 0.032835 Li\n0.220330 0.115337 0.131874 Li\n0.767809 0.976714 0.032835 Li\n0.779670 0.615337 0.131874 Li\n0.833445 0.440972 0.423545 Li\n0.166555 0.940972 0.423545 Li\n0.288057 0.250000 0.500000 Li\n0.711943 0.750000 0.500000 Li\n0.833445 0.059028 0.576455 Li\n0.166555 0.559028 0.576455 Li\n0.220330 0.384663 0.868126 Li\n0.232191 0.023286 0.967165 Li\n0.779670 0.884663 0.868126 Li\n0.767809 0.523286 0.967165 Li\n0.331570 0.308464 0.276711 Bi\n0.668430 0.808464 0.276711 Bi\n0.331570 0.191536 0.723289 Bi\n0.668430 0.691536 0.723289 Bi\n0.534009 0.250000 0.000000 P\n0.465991 0.750000 0.000000 P\n0.864713 0.341763 0.129957 P\n0.135287 0.841763 0.129957 P\n0.608495 0.052248 0.277468 P\n0.391505 0.552248 0.277468 P\n0.819111 0.191386 0.398434 P\n0.180889 0.691386 0.398434 P\n0.819111 0.308614 0.601566 P\n0.180889 0.808614 0.601566 P\n0.608495 0.447752 0.722532 P\n0.391505 0.947752 0.722532 P\n0.864713 0.158237 0.870043 P\n0.135287 0.658237 0.870043 P\n0.393099 0.141879 0.017036 O\n0.606901 0.641879 0.017036 O\n0.720195 0.251030 0.077855 O\n0.886499 0.450065 0.073527 O\n0.279805 0.751030 0.077855 O\n0.113501 0.950065 0.073527 O\n0.120840 0.282931 0.148115 O\n0.755318 0.988867 0.214686 O\n0.709659 0.354429 0.207684 O\n0.879160 0.782931 0.148115 O\n0.244682 0.488867 0.214686 O\n0.403393 0.127743 0.234686 O\n0.290341 0.854429 0.207684 O\n0.596607 0.627743 0.234686 O\n0.825406 0.132527 0.311256 O\n0.174594 0.632527 0.311256 O\n0.985462 0.296272 0.379874 O\n0.495199 0.472762 0.349451 O\n0.537122 0.222165 0.410580 O\n0.014538 0.796272 0.379874 O\n0.504801 0.972762 0.349451 O\n0.462878 0.722165 0.410580 O\n0.936879 0.109958 0.464078 O\n0.063121 0.609958 0.464078 O\n0.936879 0.390042 0.535922 O\n0.063121 0.890042 0.535922 O\n0.537122 0.277835 0.589420 O\n0.495199 0.027238 0.650548 O\n0.985462 0.203728 0.620126 O\n0.462878 0.777835 0.589420 O\n0.504801 0.527238 0.650548 O\n0.014538 0.703728 0.620126 O\n0.825406 0.367473 0.688744 O\n0.174594 0.867473 0.688744 O\n0.403393 0.372257 0.765314 O\n0.709659 0.145571 0.792316 O\n0.596607 0.872257 0.765314 O\n0.755318 0.511133 0.785314 O\n0.120840 0.217069 0.851885 O\n0.290341 0.645571 0.792316 O\n0.244682 0.011133 0.785314 O\n0.879160 0.717069 0.851885 O\n0.886499 0.049935 0.926473 O\n0.720195 0.248970 0.922145 O\n0.113501 0.549935 0.926473 O\n0.279805 0.748970 0.922145 O\n0.393099 0.358121 0.982964 O\n0.606901 0.858121 0.982964 O\n",
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{
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{
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"structure_string": "Pr4 Ni4 Sn4\n1.0\n4.651226 0.000000 0.000000\n0.000000 7.497578 0.000000\n0.000000 0.000000 7.620143\nPr Ni Sn\n4 4 4\ndirect\n0.250000 0.807281 0.474069 Pr\n0.750000 0.192719 0.525931 Pr\n0.750000 0.307281 0.025931 Pr\n0.250000 0.692719 0.974069 Pr\n0.750000 0.578184 0.320390 Ni\n0.750000 0.921816 0.820390 Ni\n0.250000 0.078184 0.179610 Ni\n0.250000 0.421816 0.679610 Ni\n0.750000 0.596283 0.683196 Sn\n0.750000 0.903717 0.183196 Sn\n0.250000 0.096283 0.816804 Sn\n0.250000 0.403717 0.316804 Sn\n",
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"elements": [
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],
"chemical_system": "Ni-Pr-Sn",
"density": 7.956265148580196,
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"volume": 265.7367113763368,
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"formula_full": "Pr4 Ni4 Sn4",
"formula_reduced": "PrNiSn",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:15.708000Z",
"spacegroup": 62
},
{
"id": "mp-7232",
"created_at": "2022-09-04T14:41:16.511170Z",
"structure_string": "Cs2 Hg1 O2\n1.0\n-2.270294 2.270294 7.322926\n2.270294 -2.270294 7.322926\n2.270294 2.270294 -7.322926\nCs Hg O\n2 1 2\ndirect\n0.663912 0.663912 0.000000 Cs\n0.336088 0.336088 0.000000 Cs\n0.000000 0.000000 0.000000 Hg\n0.863169 0.863169 0.000000 O\n0.136831 0.136831 0.000000 O\n",
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"elements": [
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],
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"density": 5.481734956137484,
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"volume": 150.97632146828875,
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"formula_full": "Cs2 Hg1 O2",
"formula_reduced": "Cs2HgO2",
"formula_anonymous": "AB2C2",
"energy": -18.44663567,
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"updated_at": "2021-11-28T01:35:14.722000Z",
"spacegroup": 139
},
{
"id": "mp-1274264",
"created_at": "2022-09-04T14:41:16.513095Z",
"structure_string": "Li4 Ti2 Fe2 O8\n1.0\n-1.735013 4.241161 2.593879\n0.001149 -3.112573 5.104609\n5.211274 -1.624467 2.511642\nLi Ti Fe O\n4 2 2 8\ndirect\n0.000015 0.500006 0.999998 Li\n0.000016 0.000005 0.999997 Li\n0.498506 0.747386 0.999209 Li\n0.501545 0.252643 0.000787 Li\n0.524076 0.746019 0.507677 Ti\n0.475967 0.254005 0.492331 Ti\n0.000079 0.999970 0.499929 Fe\n0.999608 0.499857 0.500106 Fe\n0.255154 0.643032 0.714253 O\n0.280481 0.131439 0.737942 O\n0.744893 0.356978 0.285738 O\n0.719568 0.868611 0.262036 O\n0.723937 0.388487 0.733007 O\n0.723668 0.877695 0.732977 O\n0.276109 0.611534 0.267000 O\n0.276379 0.122334 0.267014 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9147118563830223,
"density_atomic": 0.10385919102921705,
"volume": 154.05473354302342,
"volume_molar": 5.798370563377379,
"formula_full": "Li4 Ti2 Fe2 O8",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -121.02575223,
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"energy_uncorrected": -111.01775223,
"band_gap": 1.3399,
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"is_magnetic": true,
"total_magnetization": 2.8e-06,
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"updated_at": "2021-11-28T01:35:14.580000Z",
"spacegroup": 12
},
{
"id": "mp-1175510",
"created_at": "2022-09-04T14:41:16.464119Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.210760 -0.019657 -2.787926\n-3.055879 9.632900 0.487028\n-0.241662 -0.302505 5.897455\nLi Mn Co O\n9 2 5 16\ndirect\n0.002280 0.004459 0.506409 Li\n0.000000 0.250000 0.250000 Li\n0.997720 0.495541 0.993591 Li\n0.499615 0.002129 0.002110 Li\n0.500000 0.250000 0.750000 Li\n0.500385 0.497871 0.497890 Li\n0.500000 0.750000 0.250000 Li\n0.000000 0.750000 0.750000 Li\n0.000000 0.250000 0.750000 Li\n0.997860 0.004525 0.002998 Mn\n0.002140 0.495475 0.497002 Mn\n0.000000 0.750000 0.250000 Co\n0.510387 0.009121 0.505515 Co\n0.500000 0.250000 0.250000 Co\n0.489613 0.490879 0.994485 Co\n0.500000 0.750000 0.750000 Co\n0.761113 0.877259 0.115187 O\n0.757983 0.114900 0.879081 O\n0.757056 0.378153 0.593229 O\n0.269413 0.870805 0.622336 O\n0.229344 0.114809 0.357116 O\n0.288292 0.375422 0.126827 O\n0.236247 0.614229 0.848684 O\n0.774941 0.623819 0.370303 O\n0.242944 0.121847 0.906771 O\n0.242017 0.385100 0.620919 O\n0.238887 0.622741 0.384813 O\n0.711708 0.124578 0.373173 O\n0.770656 0.385191 0.142884 O\n0.730587 0.629195 0.877664 O\n0.763753 0.885771 0.651316 O\n0.225059 0.876181 0.129697 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.177797097616579,
"density_atomic": 0.1113548269659941,
"volume": 287.3696710944759,
"volume_molar": 5.408064404643241,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.92550954,
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"updated_at": "2021-11-28T01:35:15.351000Z",
"spacegroup": 2
}
]
}