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{
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{
"id": "mp-17956",
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"structure_string": "Ca8 U4 O20\n1.0\n5.505858 0.000000 0.000000\n0.000000 7.976613 0.000000\n0.000000 3.586770 10.916755\nCa U O\n8 4 20\ndirect\n0.944599 0.152225 0.681345 Ca\n0.444599 0.847775 0.818655 Ca\n0.055401 0.847775 0.318655 Ca\n0.555401 0.152225 0.181345 Ca\n0.493632 0.349719 0.861427 Ca\n0.993632 0.650281 0.638573 Ca\n0.506368 0.650281 0.138573 Ca\n0.006368 0.349719 0.361427 Ca\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.681630 0.250166 0.503248 O\n0.181630 0.749834 0.996752 O\n0.318370 0.749834 0.496752 O\n0.818370 0.250166 0.003248 O\n0.750705 0.016576 0.366302 O\n0.250705 0.983424 0.133698 O\n0.249295 0.983424 0.633698 O\n0.749295 0.016576 0.866302 O\n0.807809 0.615915 0.427946 O\n0.307809 0.384085 0.072054 O\n0.192191 0.384085 0.572054 O\n0.692191 0.615915 0.927946 O\n0.668259 0.449705 0.672221 O\n0.168259 0.550295 0.827779 O\n0.331741 0.550295 0.327779 O\n0.831741 0.449705 0.172221 O\n0.722128 0.878125 0.641734 O\n0.222128 0.121875 0.858266 O\n0.277872 0.121875 0.358266 O\n0.777872 0.878125 0.141734 O\n",
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"formula_full": "Ca8 U4 O20",
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{
"id": "mp-1008688",
"created_at": "2022-09-04T14:47:05.842636Z",
"structure_string": "Ti2 Sn1\n1.0\n0.000000 3.250500 3.250500\n3.250500 0.000000 3.250500\n3.250500 3.250500 0.000000\nTi Sn\n2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Sn\n",
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"formula_full": "Ti2 Sn1",
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"energy": -18.99584312,
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"updated_at": "2021-11-28T01:37:53.896000Z",
"spacegroup": 216
},
{
"id": "mp-1246383",
"created_at": "2022-09-04T14:47:05.842726Z",
"structure_string": "Zn8 Ru2 N8\n1.0\n5.645000 0.049797 -0.423431\n2.124400 5.310048 0.436594\n0.935974 3.201938 8.016537\nZn Ru N\n8 2 8\ndirect\n0.845910 0.636395 0.248054 Zn\n0.154090 0.363605 0.751946 Zn\n0.734593 0.261033 0.000038 Zn\n0.265407 0.738967 0.999962 Zn\n0.631075 0.572004 0.611593 Zn\n0.368925 0.427996 0.388407 Zn\n0.149239 0.969796 0.635288 Zn\n0.850761 0.030204 0.364712 Zn\n0.720598 0.906920 0.787703 Ru\n0.279402 0.093080 0.212297 Ru\n0.895659 0.756270 0.625364 N\n0.104341 0.243730 0.374636 N\n0.864075 0.853981 0.993559 N\n0.135925 0.146019 0.006441 N\n0.498040 0.694046 0.809343 N\n0.501960 0.305954 0.190657 N\n0.527303 0.723538 0.347332 N\n0.472697 0.276462 0.652668 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "N-Ru-Zn",
"density": 6.025255121122057,
"density_atomic": 0.07798873415257285,
"volume": 230.8025664935886,
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"formula_full": "Zn8 Ru2 N8",
"formula_reduced": "Zn4RuN4",
"formula_anonymous": "AB4C4",
"energy": -91.82401729,
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"spacegroup": 2
},
{
"id": "mp-1227726",
"created_at": "2022-09-04T14:47:05.849978Z",
"structure_string": "Ca8 Mn4 Al4 O22\n1.0\n14.809349 3.802543 0.000000\n-14.809349 3.802543 0.000000\n0.000000 3.736664 3.837021\nCa Mn Al O\n8 4 4 22\ndirect\n0.949375 0.563924 0.491858 Ca\n0.050625 0.436076 0.508142 Ca\n0.436076 0.050625 0.508142 Ca\n0.563924 0.949375 0.491858 Ca\n0.713389 0.855036 0.447171 Ca\n0.286611 0.144964 0.552829 Ca\n0.144964 0.286611 0.552829 Ca\n0.855036 0.713389 0.447171 Ca\n0.384918 0.135599 0.992472 Mn\n0.615082 0.864401 0.007528 Mn\n0.864401 0.615082 0.007528 Mn\n0.135599 0.384918 0.992472 Mn\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.320410 0.320410 0.013353 Al\n0.679590 0.679590 0.986647 Al\n0.144339 0.248700 0.040322 O\n0.855661 0.751300 0.959678 O\n0.751300 0.855661 0.959678 O\n0.248700 0.144339 0.040322 O\n0.506425 0.136367 0.932684 O\n0.493575 0.863633 0.067316 O\n0.863633 0.493575 0.067316 O\n0.136367 0.506425 0.932684 O\n0.757049 0.242951 0.000000 O\n0.243465 0.756535 0.500000 O\n0.756535 0.243465 0.500000 O\n0.242951 0.757049 0.000000 O\n0.609181 0.390819 0.000000 O\n0.387771 0.612229 0.500000 O\n0.612229 0.387771 0.500000 O\n0.390819 0.609181 0.000000 O\n0.130018 0.869982 0.000000 O\n0.871331 0.128669 0.500000 O\n0.128669 0.871331 0.500000 O\n0.869982 0.130018 0.000000 O\n0.652415 0.652415 0.670327 O\n0.347585 0.347585 0.329673 O\n",
"nsites": 38,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.84361938692653,
"density_atomic": 0.08793248023404197,
"volume": 432.1497573917944,
"volume_molar": 6.8485964958243075,
"formula_full": "Ca8 Mn4 Al4 O22",
"formula_reduced": "Ca4Mn2Al2O11",
"formula_anonymous": "A2B2C4D11",
"energy": -286.6777203,
"energy_per_atom": -7.544150534210526,
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"updated_at": "2021-11-28T01:37:50.491000Z",
"spacegroup": 12
},
{
"id": "mp-625281",
"created_at": "2022-09-04T14:47:05.850678Z",
"structure_string": "U1 H2 O4\n1.0\n0.000000 3.021407 5.370447\n2.862993 0.000000 5.370447\n2.862993 3.021407 0.000000\nU H O\n1 2 4\ndirect\n0.003128 0.996872 0.996872 U\n0.393762 0.086335 0.606238 H\n0.913665 0.606238 0.086335 H\n0.199549 0.192430 0.800451 O\n0.807570 0.800451 0.192430 O\n0.999187 0.000813 0.502656 O\n0.497344 0.502656 0.000813 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.433920588874349,
"density_atomic": 0.07534042958062674,
"volume": 92.91160189774124,
"volume_molar": 7.9932392123611535,
"formula_full": "U1 H2 O4",
"formula_reduced": "U(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -55.33425171,
"energy_per_atom": -7.904893101428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:51.925000Z",
"spacegroup": 42
},
{
"id": "mp-1233378",
"created_at": "2022-09-04T14:47:05.851143Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n-0.063661 -0.430804 6.092144\n-0.503713 6.011170 -0.430666\n-8.879033 3.515364 2.961345\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.067867 0.630022 0.795838 Sr\n0.932133 0.369978 0.204162 Sr\n0.757287 0.040917 0.647784 Sr\n0.242713 0.959083 0.352216 Sr\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.630469 0.622342 0.552233 Ga\n0.369531 0.377658 0.447767 Ga\n0.208698 0.157951 0.084520 O\n0.252118 0.757553 0.951054 O\n0.747882 0.242447 0.048946 O\n0.791302 0.842049 0.915480 O\n0.646232 0.524724 0.750053 O\n0.353768 0.475276 0.249947 O\n0.178380 0.052807 0.572905 O\n0.821620 0.947193 0.427095 O\n0.311793 0.585898 0.547734 O\n0.688207 0.414102 0.452266 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Mn",
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],
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"density": 4.272856022642628,
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"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
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{
"id": "mp-1191012",
"created_at": "2022-09-04T14:47:05.852466Z",
"structure_string": "Ca2 B4 H16\n1.0\n6.992627 0.000000 0.000000\n0.000000 6.992627 0.000000\n0.000000 0.000000 4.350497\nCa B H\n2 4 16\ndirect\n0.500000 0.000000 0.247109 Ca\n0.000000 0.500000 0.752891 Ca\n0.200064 0.314875 0.252813 B\n0.799936 0.685125 0.252813 B\n0.314875 0.799936 0.747187 B\n0.685125 0.200064 0.747187 B\n0.374459 0.302417 0.240033 H\n0.625541 0.697583 0.240033 H\n0.302417 0.625541 0.759967 H\n0.697583 0.374459 0.759967 H\n0.138009 0.238301 0.485101 H\n0.861991 0.761699 0.485101 H\n0.238301 0.861991 0.514899 H\n0.761699 0.138009 0.514899 H\n0.170825 0.488399 0.254563 H\n0.829175 0.511601 0.254563 H\n0.488399 0.829175 0.745437 H\n0.511601 0.170825 0.745437 H\n0.125061 0.237635 0.031061 H\n0.874939 0.762365 0.031061 H\n0.237635 0.874939 0.968939 H\n0.762365 0.125061 0.968939 H\n",
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{
"id": "mp-1219806",
"created_at": "2022-09-04T14:47:05.875984Z",
"structure_string": "Pu4 Mn4 Al4\n1.0\n-2.635719 -4.683938 0.000000\n-5.374397 0.059439 0.000000\n0.000000 0.000000 -8.571424\nPu Mn Al\n4 4 4\ndirect\n0.334103 0.334081 0.549539 Pu\n0.667531 0.667901 0.418564 Pu\n0.667531 0.667901 0.081436 Pu\n0.334103 0.334081 0.950461 Pu\n0.836579 0.837028 0.750000 Mn\n0.167002 0.661092 0.250000 Mn\n0.661688 0.166913 0.250000 Mn\n0.165484 0.164050 0.250000 Mn\n0.996233 0.996317 0.493680 Al\n0.996233 0.996317 0.006320 Al\n0.830490 0.343464 0.750000 Al\n0.343023 0.830856 0.750000 Al\n",
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"volume": 217.11422852305736,
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"formula_full": "Pu4 Mn4 Al4",
"formula_reduced": "PuMnAl",
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"spacegroup": 38
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{
"id": "mp-1208252",
"created_at": "2022-09-04T14:47:05.876233Z",
"structure_string": "Ti10 As6\n1.0\n0.000000 0.000000 -5.196585\n-3.780098 -6.547323 0.000000\n-3.780098 6.547323 0.000000\nTi As\n10 6\ndirect\n0.750000 0.744669 0.744669 Ti\n0.250000 0.255331 0.255331 Ti\n0.750000 0.000000 0.255331 Ti\n0.250000 0.000000 0.744669 Ti\n0.750000 0.255331 0.000000 Ti\n0.250000 0.744669 0.000000 Ti\n0.000000 0.666667 0.333333 Ti\n0.000000 0.333333 0.666667 Ti\n0.500000 0.333333 0.666667 Ti\n0.500000 0.666667 0.333333 Ti\n0.750000 0.385107 0.385107 As\n0.250000 0.614893 0.614893 As\n0.750000 0.000000 0.614893 As\n0.250000 0.000000 0.385107 As\n0.750000 0.614893 0.000000 As\n0.250000 0.385107 0.000000 As\n",
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"volume": 257.22599556839623,
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"formula_full": "Ti10 As6",
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{
"id": "mp-1214490",
"created_at": "2022-09-04T14:47:05.881017Z",
"structure_string": "Ba2 H2 Br4 O12\n1.0\n-4.820300 -4.240507 4.019153\n4.820300 -4.240507 -4.019153\n4.976657 4.240507 4.675553\nBa H Br O\n2 2 4 12\ndirect\n0.587921 0.337921 0.250000 Ba\n0.412079 0.662079 0.750000 Ba\n0.947912 0.697912 0.250000 H\n0.052088 0.302088 0.750000 H\n0.988063 0.174749 0.197784 Br\n0.011937 0.825251 0.802216 Br\n0.476965 0.790279 0.302216 Br\n0.523035 0.209721 0.697784 Br\n0.652644 0.048343 0.397382 O\n0.347356 0.951657 0.602618 O\n0.150961 0.255262 0.102618 O\n0.849039 0.744738 0.897382 O\n0.731081 0.097522 0.017697 O\n0.268919 0.902478 0.982303 O\n0.579824 0.713384 0.482303 O\n0.420176 0.286616 0.517697 O\n0.528887 0.679496 0.134151 O\n0.471113 0.320504 0.865849 O\n0.045345 0.394736 0.365849 O\n0.954655 0.605264 0.634151 O\n",
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"formula_full": "Ba2 H2 Br4 O12",
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{
"id": "mp-1026852",
"created_at": "2022-09-04T14:47:05.882085Z",
"structure_string": "K1 Sr1 Mg14\n1.0\n6.724913 0.040445 0.000000\n-3.327430 5.763278 0.000000\n0.000000 0.000000 10.809626\nK Sr Mg\n1 1 14\ndirect\n0.168989 0.334494 0.125000 K\n0.170097 0.835048 0.125000 Sr\n0.165540 0.332770 0.625000 Mg\n0.165944 0.832971 0.625000 Mg\n0.663722 0.334458 0.125000 Mg\n0.667084 0.332679 0.625000 Mg\n0.663722 0.829263 0.125000 Mg\n0.667084 0.834403 0.625000 Mg\n0.343865 0.170698 0.394934 Mg\n0.343865 0.170698 0.855066 Mg\n0.343865 0.673168 0.394934 Mg\n0.343865 0.673168 0.855066 Mg\n0.822122 0.161061 0.382599 Mg\n0.822122 0.161061 0.867401 Mg\n0.824057 0.662029 0.381599 Mg\n0.824057 0.662029 0.868401 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Sr",
"Mg"
],
"chemical_system": "K-Mg-Sr",
"density": 1.8445175863575738,
"density_atomic": 0.03805815106949595,
"volume": 420.40928290980975,
"volume_molar": 15.823524240584605,
"formula_full": "K1 Sr1 Mg14",
"formula_reduced": "KSrMg14",
"formula_anonymous": "ABC14",
"energy": -23.27056169,
"energy_per_atom": -1.454410105625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.27056169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.415000Z",
"spacegroup": 38
},
{
"id": "mp-1188192",
"created_at": "2022-09-04T14:47:05.884676Z",
"structure_string": "Sm2 Mn2 Fe15\n1.0\n4.787903 -4.233649 0.000000\n4.787903 4.233649 0.000000\n1.044346 0.000000 6.305326\nSm Mn Fe\n2 2 15\ndirect\n0.653471 0.653471 0.653471 Sm\n0.346529 0.346529 0.346529 Sm\n0.904407 0.904407 0.904407 Mn\n0.095593 0.095593 0.095593 Mn\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.711757 0.288243 0.000000 Fe\n0.000000 0.711757 0.288243 Fe\n0.288243 0.000000 0.711757 Fe\n0.000000 0.288243 0.711757 Fe\n0.711757 0.000000 0.288243 Fe\n0.288243 0.711757 0.000000 Fe\n0.339246 0.339246 0.847511 Fe\n0.847511 0.339246 0.339246 Fe\n0.339246 0.847511 0.339246 Fe\n0.660754 0.660754 0.152489 Fe\n0.152489 0.660754 0.660754 Fe\n0.660754 0.152489 0.660754 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Mn",
"Fe"
],
"chemical_system": "Fe-Mn-Sm",
"density": 8.10886884938525,
"density_atomic": 0.07432858538867568,
"volume": 255.6217086689604,
"volume_molar": 8.102052162716799,
"formula_full": "Sm2 Mn2 Fe15",
"formula_reduced": "Sm2Mn2Fe15",
"formula_anonymous": "A2B2C15",
"energy": -153.69062955999996,
"energy_per_atom": -8.088980503157893,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.69062955999996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.5934994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.932000Z",
"spacegroup": 166
}
]
}