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{
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"results": [
{
"id": "mp-760206",
"created_at": "2022-09-04T14:42:47.123556Z",
"structure_string": "Li4 Mn3 Ni1 O8\n1.0\n2.988884 5.073598 0.000000\n-2.988884 5.073598 0.000000\n0.000000 3.513179 4.858445\nLi Mn Ni O\n4 3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.263942 0.263942 0.717167 O\n0.277387 0.744176 0.259056 O\n0.750378 0.750378 0.787333 O\n0.744176 0.277387 0.259056 O\n0.255824 0.722613 0.740944 O\n0.249622 0.249622 0.212667 O\n0.722613 0.255824 0.740944 O\n0.736058 0.736058 0.282833 O\n",
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{
"id": "mp-569338",
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"structure_string": "Yb4 Al4 Pd4\n1.0\n4.255944 0.000000 0.000000\n0.000000 7.177613 0.000000\n0.000000 0.000000 7.912388\nYb Al Pd\n4 4 4\ndirect\n0.250000 0.027082 0.322824 Yb\n0.250000 0.527082 0.177176 Yb\n0.750000 0.972918 0.677176 Yb\n0.750000 0.472918 0.822824 Yb\n0.250000 0.141457 0.936115 Al\n0.250000 0.641457 0.563885 Al\n0.750000 0.858543 0.063885 Al\n0.750000 0.358543 0.436115 Al\n0.250000 0.282875 0.618376 Pd\n0.250000 0.782875 0.881624 Pd\n0.750000 0.717125 0.381624 Pd\n0.750000 0.217125 0.118376 Pd\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-Pd-Yb",
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"spacegroup": 62
},
{
"id": "mp-1094527",
"created_at": "2022-09-04T14:42:47.137644Z",
"structure_string": "Mg2 Sb4\n1.0\n1.608763 6.284491 0.000000\n-1.608763 6.284491 0.000000\n0.000000 2.310151 8.006655\nMg Sb\n2 4\ndirect\n0.633750 0.633750 0.493756 Mg\n0.366250 0.366250 0.506244 Mg\n0.274568 0.274568 0.205029 Sb\n0.030565 0.030565 0.223520 Sb\n0.969435 0.969435 0.776480 Sb\n0.725432 0.725432 0.794971 Sb\n",
"nsites": 6,
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],
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"density": 5.493978019589776,
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"volume": 161.89867302940257,
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"formula_full": "Mg2 Sb4",
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"energy": -20.50001083,
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"spacegroup": 12
},
{
"id": "mp-864660",
"created_at": "2022-09-04T14:42:47.145708Z",
"structure_string": "Ho1 Sb1 Rh2\n1.0\n0.000000 3.328911 3.328911\n3.328911 0.000000 3.328911\n3.328911 3.328911 0.000000\nHo Sb Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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"density": 11.08459801320306,
"density_atomic": 0.05421549694656134,
"volume": 73.77964281951866,
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"formula_full": "Ho1 Sb1 Rh2",
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"formula_anonymous": "ABC2",
"energy": -26.37278726,
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"spacegroup": 225
},
{
"id": "mp-757423",
"created_at": "2022-09-04T14:42:47.149494Z",
"structure_string": "Li4 V1 Ni3 P4 O16\n1.0\n5.982063 0.000000 0.000000\n0.000000 4.742148 0.000000\n0.000000 0.025821 10.221881\nLi V Ni P O\n4 1 3 4 16\ndirect\n0.251376 0.999139 0.003003 Li\n0.748624 0.999139 0.003003 Li\n0.749436 0.500323 0.497831 Li\n0.250564 0.500323 0.497831 Li\n0.000000 0.019892 0.725131 V\n0.500000 0.981290 0.275960 Ni\n0.500000 0.519579 0.776502 Ni\n0.000000 0.480075 0.223971 Ni\n0.000000 0.914637 0.403326 P\n0.000000 0.584545 0.908158 P\n0.500000 0.416641 0.094398 P\n0.500000 0.086030 0.593228 P\n0.000000 0.793914 0.544300 O\n0.206470 0.774658 0.332696 O\n0.793530 0.774658 0.332696 O\n0.500000 0.760802 0.600489 O\n0.500000 0.740150 0.100182 O\n0.207925 0.721968 0.837276 O\n0.792075 0.721968 0.837276 O\n0.000000 0.702433 0.049636 O\n0.500000 0.299953 0.952031 O\n0.705710 0.275127 0.165461 O\n0.294290 0.275127 0.165461 O\n0.000000 0.261948 0.904624 O\n0.000000 0.238489 0.398407 O\n0.703268 0.228531 0.663508 O\n0.296732 0.228531 0.663508 O\n0.500000 0.200129 0.450112 O\n",
"nsites": 28,
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"elements": [
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"V",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-V",
"density": 3.6344688093057056,
"density_atomic": 0.09656085980150864,
"volume": 289.9725629779711,
"volume_molar": 6.236627109968954,
"formula_full": "Li4 V1 Ni3 P4 O16",
"formula_reduced": "Li4VNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -202.91539174,
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"energy_above_hull": null,
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"energy_uncorrected": -182.60039174,
"band_gap": 1.1989,
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"updated_at": "2021-11-28T01:35:48.634000Z",
"spacegroup": 6
},
{
"id": "mp-775186",
"created_at": "2022-09-04T14:42:47.152430Z",
"structure_string": "Li8 Sc5 Fe3 Si16 O48\n1.0\n8.950379 0.000000 0.000000\n0.000000 9.901408 0.000000\n0.000000 3.752737 10.112262\nLi Sc Fe Si O\n8 5 3 16 48\ndirect\n0.254818 0.999530 0.748773 Li\n0.746790 0.000000 0.500000 Li\n0.254818 0.000470 0.251227 Li\n0.744874 0.000000 0.000000 Li\n0.753654 0.500112 0.749960 Li\n0.247355 0.500000 0.500000 Li\n0.753654 0.499888 0.250040 Li\n0.247282 0.500000 0.000000 Li\n0.896050 0.000256 0.748039 Sc\n0.896050 0.999744 0.251961 Sc\n0.105123 0.000000 0.000000 Sc\n0.397572 0.500286 0.749737 Sc\n0.397572 0.499714 0.250263 Sc\n0.108353 0.000000 0.500000 Fe\n0.608047 0.500000 0.500000 Fe\n0.606942 0.500000 0.000000 Fe\n0.588128 0.796584 0.739473 Si\n0.087401 0.703180 0.759924 Si\n0.411308 0.797901 0.488362 Si\n0.911126 0.701571 0.512097 Si\n0.587588 0.796776 0.240119 Si\n0.086634 0.701732 0.261860 Si\n0.413589 0.796322 0.987770 Si\n0.910284 0.701110 0.011381 Si\n0.086634 0.298268 0.738140 Si\n0.587588 0.203224 0.759881 Si\n0.911126 0.298429 0.487903 Si\n0.411308 0.202099 0.511638 Si\n0.087401 0.296820 0.240076 Si\n0.588128 0.203416 0.260527 Si\n0.910284 0.298890 0.988619 Si\n0.413589 0.203678 0.012230 Si\n0.504643 0.855860 0.846545 O\n0.087082 0.881713 0.698024 O\n0.751438 0.868610 0.704364 O\n0.495702 0.852320 0.598366 O\n0.915378 0.879598 0.455876 O\n0.246899 0.871715 0.456690 O\n0.501462 0.856083 0.346357 O\n0.086224 0.879600 0.203868 O\n0.751197 0.868745 0.206076 O\n0.251400 0.630975 0.794078 O\n0.587431 0.618121 0.801451 O\n0.001562 0.643687 0.653852 O\n0.496321 0.851582 0.098302 O\n0.911941 0.878841 0.953545 O\n0.249326 0.868010 0.954999 O\n0.746106 0.628244 0.543912 O\n0.415691 0.619750 0.544788 O\n0.995002 0.645211 0.403139 O\n0.251099 0.630307 0.294510 O\n0.587281 0.618086 0.302086 O\n0.001511 0.645124 0.153135 O\n0.001511 0.354876 0.846865 O\n0.746081 0.626929 0.044414 O\n0.587281 0.381914 0.697914 O\n0.417918 0.618174 0.045002 O\n0.251099 0.369693 0.705490 O\n0.995773 0.647103 0.901584 O\n0.995002 0.354789 0.596861 O\n0.415691 0.380250 0.455212 O\n0.746106 0.371756 0.456088 O\n0.001562 0.356313 0.346148 O\n0.587431 0.381879 0.198549 O\n0.251400 0.369025 0.205922 O\n0.751197 0.131255 0.793924 O\n0.086224 0.120400 0.796132 O\n0.501462 0.143917 0.653643 O\n0.995773 0.352897 0.098416 O\n0.417918 0.381826 0.954998 O\n0.746081 0.373071 0.955586 O\n0.246899 0.128285 0.543310 O\n0.915378 0.120402 0.544124 O\n0.495702 0.147680 0.401634 O\n0.751438 0.131390 0.295636 O\n0.087082 0.118287 0.301976 O\n0.504643 0.144140 0.153455 O\n0.249326 0.131990 0.045001 O\n0.911941 0.121159 0.046455 O\n0.496321 0.148418 0.901698 O\n",
"nsites": 80,
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],
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"density": 3.085489316544077,
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"volume": 896.162352805296,
"volume_molar": 6.746019790507842,
"formula_full": "Li8 Sc5 Fe3 Si16 O48",
"formula_reduced": "Li8Sc5Fe3(SiO3)16",
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"energy": -646.3871491900001,
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{
"id": "mp-1071690",
"created_at": "2022-09-04T14:42:47.158410Z",
"structure_string": "Be5 Co1\n1.0\n0.000000 2.882891 2.882891\n2.882891 0.000000 2.882891\n2.882891 2.882891 0.000000\nBe Co\n5 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.625585 0.625585 0.123245 Be\n0.625585 0.123245 0.625585 Be\n0.123245 0.625585 0.625585 Be\n0.625585 0.625585 0.625585 Be\n0.000000 0.000000 0.000000 Co\n",
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{
"id": "mp-764769",
"created_at": "2022-09-04T14:42:47.162804Z",
"structure_string": "Li8 V2 F14\n1.0\n4.363758 6.335761 0.000000\n-4.363758 6.335761 0.000000\n0.000000 1.218088 5.407152\nLi V F\n8 2 14\ndirect\n0.943095 0.744925 0.334849 Li\n0.744925 0.943095 0.834849 Li\n0.694319 0.573572 0.764192 Li\n0.573572 0.694319 0.264192 Li\n0.426428 0.305681 0.735808 Li\n0.305681 0.426428 0.235808 Li\n0.255075 0.056905 0.165151 Li\n0.056905 0.255075 0.665151 Li\n0.771006 0.228994 0.250000 V\n0.228994 0.771006 0.750000 V\n0.995773 0.805014 0.644141 F\n0.805014 0.995773 0.144141 F\n0.850179 0.334385 0.906993 F\n0.779512 0.615784 0.433916 F\n0.615784 0.779512 0.933916 F\n0.665615 0.149821 0.593007 F\n0.552736 0.447264 0.250000 F\n0.447264 0.552736 0.750000 F\n0.334385 0.850179 0.406993 F\n0.384216 0.220488 0.066084 F\n0.220488 0.384216 0.566084 F\n0.149821 0.665615 0.093007 F\n0.194986 0.004227 0.855859 F\n0.004227 0.194986 0.355859 F\n",
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{
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"created_at": "2022-09-04T14:42:47.221188Z",
"structure_string": "Sm1 Br1\n1.0\n1.840522 -3.187878 0.000000\n1.840522 3.187878 0.000000\n0.000000 0.000000 4.581810\nSm Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.500000 Br\n",
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"spacegroup": 187
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{
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"structure_string": "Ti1 Cu2 Sn1\n1.0\n0.000000 3.139192 3.139192\n3.139192 0.000000 3.139192\n3.139192 3.139192 0.000000\nTi Cu Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "mp-7765",
"created_at": "2022-09-04T14:42:48.506291Z",
"structure_string": "Ba6 Si2 O10\n1.0\n-3.705459 3.705459 5.691319\n3.705459 -3.705459 5.691319\n3.705459 3.705459 -5.691319\nBa Si O\n6 2 10\ndirect\n0.816891 0.316891 0.133782 Ba\n0.316891 0.183109 0.500000 Ba\n0.683109 0.816891 0.500000 Ba\n0.183109 0.683109 0.866218 Ba\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.211029 0.711029 0.246948 O\n0.535919 0.035919 0.246948 O\n0.788971 0.288971 0.753052 O\n0.288971 0.535919 0.500000 O\n0.035919 0.788971 0.500000 O\n0.711029 0.464081 0.500000 O\n0.964081 0.211029 0.500000 O\n0.464081 0.964081 0.753052 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 5.5255882958154166,
"density_atomic": 0.057585820692353046,
"volume": 312.5769466091895,
"volume_molar": 10.457679837841912,
"formula_full": "Ba6 Si2 O10",
"formula_reduced": "Ba3SiO5",
"formula_anonymous": "AB3C5",
"energy": -130.13224643,
"energy_per_atom": -7.229569246111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.26224643,
"band_gap": 3.5341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.227000Z",
"spacegroup": 140
},
{
"id": "mp-1346425",
"created_at": "2022-09-04T14:42:48.512735Z",
"structure_string": "Mn4 Zn2 S10\n1.0\n3.653868 0.000000 0.000000\n0.000000 6.225162 0.000000\n0.000000 0.000000 14.017801\nMn Zn S\n4 2 10\ndirect\n0.500000 0.052717 0.647439 Mn\n0.000000 0.947283 0.852561 Mn\n0.000000 0.947283 0.147439 Mn\n0.500000 0.052717 0.352561 Mn\n0.000000 0.451964 0.500000 Zn\n0.500000 0.548036 0.000000 Zn\n0.000000 0.096237 0.000000 S\n0.500000 0.903763 0.500000 S\n0.000000 0.846220 0.689384 S\n0.500000 0.153780 0.810616 S\n0.000000 0.846220 0.310616 S\n0.500000 0.153780 0.189384 S\n0.500000 0.406622 0.389118 S\n0.000000 0.593378 0.110882 S\n0.000000 0.593378 0.889118 S\n0.500000 0.406622 0.610882 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"S"
],
"chemical_system": "Mn-S-Zn",
"density": 3.4956721970889575,
"density_atomic": 0.050180684445960695,
"volume": 318.847783298578,
"volume_molar": 12.000913950237587,
"formula_full": "Mn4 Zn2 S10",
"formula_reduced": "Mn2ZnS5",
"formula_anonymous": "AB2C5",
"energy": -90.80141541,
"energy_per_atom": -5.675088463125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.77141541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.641000Z",
"spacegroup": 59
}
]
}