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{
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"results": [
{
"id": "mp-1114101",
"created_at": "2022-09-04T14:44:16.624203Z",
"structure_string": "Rb2 Tl2 Br6\n1.0\n0.000000 5.900346 5.900346\n5.900346 0.000000 5.900346\n5.900346 5.900346 0.000000\nRb Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762168 0.237832 0.237832 Br\n0.237832 0.237832 0.762168 Br\n0.237832 0.762168 0.762168 Br\n0.237832 0.762168 0.237832 Br\n0.762168 0.237832 0.762168 Br\n0.762168 0.762168 0.237832 Br\n",
"nsites": 10,
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"elements": [
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"volume": 410.83026979802924,
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"formula_full": "Rb2 Tl2 Br6",
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{
"id": "mp-12442",
"created_at": "2022-09-04T14:42:24.943396Z",
"structure_string": "K1 Au1 F6\n1.0\n3.368804 -3.921560 0.000000\n3.368804 3.921560 0.000000\n-1.196209 0.000000 5.029569\nK Au F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.071066 0.727926 0.727926 F\n0.727926 0.071066 0.727926 F\n0.272074 0.272074 0.928934 F\n0.272074 0.928934 0.272074 F\n0.928934 0.272074 0.272074 F\n0.727926 0.727926 0.071066 F\n",
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"density": 4.374116701796298,
"density_atomic": 0.06019973958613624,
"volume": 132.89094030968812,
"volume_molar": 10.003599353421247,
"formula_full": "K1 Au1 F6",
"formula_reduced": "KAuF6",
"formula_anonymous": "ABC6",
"energy": -30.44084879,
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"total_magnetization": 2.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.316000Z",
"spacegroup": 166
},
{
"id": "mp-29025",
"created_at": "2022-09-04T14:44:58.112560Z",
"structure_string": "Li5 Br2 N1\n1.0\n-1.958239 3.044730 5.921875\n1.958239 -3.044730 5.921875\n1.958239 3.044730 -5.921875\nLi Br N\n5 2 1\ndirect\n0.903113 0.120194 0.782919 Li\n0.096887 0.879806 0.217081 Li\n0.662725 0.879806 0.782919 Li\n0.000000 0.500000 0.500000 Li\n0.337275 0.120194 0.217081 Li\n0.326342 0.326342 0.000000 Br\n0.673658 0.673658 0.000000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.451672634665652,
"density_atomic": 0.05664430826823114,
"volume": 141.23219515925814,
"volume_molar": 10.63150198866054,
"formula_full": "Li5 Br2 N1",
"formula_reduced": "Li5Br2N",
"formula_anonymous": "AB2C5",
"energy": -30.44047784,
"energy_per_atom": -3.80505973,
"energy_above_hull": null,
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"energy_uncorrected": -29.01147784,
"band_gap": 2.0781,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.710000Z",
"spacegroup": 71
},
{
"id": "mp-631633",
"created_at": "2022-09-04T14:39:29.831850Z",
"structure_string": "La1 Co1 Tc2\n1.0\n0.000000 3.225431 3.225431\n3.225431 0.000000 3.225431\n3.225431 3.225431 0.000000\nLa Co Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n",
"nsites": 4,
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"elements": [
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"Tc"
],
"chemical_system": "Co-La-Tc",
"density": 9.744828164069682,
"density_atomic": 0.05960280909069219,
"volume": 67.11093086088547,
"volume_molar": 10.103786804472008,
"formula_full": "La1 Co1 Tc2",
"formula_reduced": "LaCoTc2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.463000Z",
"spacegroup": 225
},
{
"id": "mp-7907",
"created_at": "2022-09-04T14:48:29.865732Z",
"structure_string": "Al2 Zn1 Se4\n1.0\n-2.815973 2.815973 5.496584\n2.815973 -2.815973 5.496584\n2.815973 2.815973 -5.496584\nAl Zn Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Zn\n0.619322 0.130726 0.014147 Se\n0.394825 0.380678 0.511404 Se\n0.869274 0.883421 0.488596 Se\n0.116579 0.605175 0.985853 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Se"
],
"chemical_system": "Al-Se-Zn",
"density": 4.145149538549378,
"density_atomic": 0.040150245629980374,
"volume": 174.34513513344655,
"volume_molar": 14.999013494211948,
"formula_full": "Al2 Zn1 Se4",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -30.43995883,
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"energy_uncorrected": -28.55195883,
"band_gap": 2.1529,
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"updated_at": "2021-11-28T01:39:44.877000Z",
"spacegroup": 82
},
{
"id": "mp-1225679",
"created_at": "2022-09-04T14:41:11.215075Z",
"structure_string": "Er2 Ga2 Ni2\n1.0\n-4.178368 0.000000 0.000000\n-2.089183 -3.213234 3.605153\n2.089183 3.556226 3.923836\nEr Ga Ni\n2 2 2\ndirect\n0.744368 0.699128 0.187864 Er\n0.255632 0.300872 0.812136 Er\n0.573799 0.251795 0.399392 Ga\n0.426201 0.748205 0.600608 Ga\n0.046801 0.112264 0.205866 Ni\n0.953199 0.887736 0.794134 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Er-Ga-Ni",
"density": 9.241858328030993,
"density_atomic": 0.056469802785028125,
"volume": 106.25147785341272,
"volume_molar": 10.664355926521234,
"formula_full": "Er2 Ga2 Ni2",
"formula_reduced": "ErGaNi",
"formula_anonymous": "ABC",
"energy": -30.43977093,
"energy_per_atom": -5.073295155,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.149000Z",
"spacegroup": 12
},
{
"id": "mp-1028021",
"created_at": "2022-09-04T14:39:24.954158Z",
"structure_string": "Mg14 Zn1 Fe1\n1.0\n6.242076 -0.026094 0.000000\n-3.143636 5.444937 0.000000\n0.000000 0.000000 9.842172\nMg Zn Fe\n14 1 1\ndirect\n0.172330 0.336164 0.625000 Mg\n0.170662 0.835331 0.625000 Mg\n0.686539 0.343464 0.125000 Mg\n0.663454 0.333958 0.625000 Mg\n0.686539 0.843074 0.125000 Mg\n0.663454 0.829494 0.625000 Mg\n0.321145 0.153866 0.351202 Mg\n0.321145 0.153866 0.898798 Mg\n0.321145 0.667280 0.351202 Mg\n0.321145 0.667280 0.898798 Mg\n0.833224 0.166613 0.376004 Mg\n0.833224 0.166613 0.873996 Mg\n0.842454 0.671227 0.365576 Mg\n0.842454 0.671227 0.884424 Mg\n0.160549 0.330274 0.125000 Zn\n0.160537 0.830268 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"Fe"
],
"chemical_system": "Fe-Mg-Zn",
"density": 2.296571501830847,
"density_atomic": 0.047946462083737894,
"volume": 333.7055395673658,
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"formula_full": "Mg14 Zn1 Fe1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:41.303000Z",
"spacegroup": 38
},
{
"id": "mp-1226483",
"created_at": "2022-09-04T14:40:10.318039Z",
"structure_string": "Ce1 Th1 S2\n1.0\n4.036044 0.000000 0.000000\n0.000000 4.036044 0.000000\n0.000000 0.000000 5.691377\nCe Th S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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"Th",
"S"
],
"chemical_system": "Ce-S-Th",
"density": 7.8142860437183534,
"density_atomic": 0.04314503767150048,
"volume": 92.71054600659687,
"volume_molar": 13.957898949704557,
"formula_full": "Ce1 Th1 S2",
"formula_reduced": "CeThS2",
"formula_anonymous": "ABC2",
"energy": -30.43778394,
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"updated_at": "2021-11-28T01:34:56.848000Z",
"spacegroup": 123
},
{
"id": "mp-1224167",
"created_at": "2022-09-04T14:40:20.502220Z",
"structure_string": "In2 Ga1 S4\n1.0\n1.991914 -3.450097 0.000000\n1.991914 3.450097 0.000000\n0.000000 0.000000 12.779783\nIn Ga S\n2 1 4\ndirect\n0.666667 0.333333 0.007592 In\n0.000000 0.000000 0.696319 In\n0.333333 0.666667 0.304361 Ga\n0.000000 0.000000 0.891607 S\n0.333333 0.666667 0.121794 S\n0.000000 0.000000 0.364450 S\n0.333333 0.666667 0.613877 S\n",
"nsites": 7,
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"elements": [
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"density": 4.042506494175424,
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"volume": 175.65291636353066,
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"formula_full": "In2 Ga1 S4",
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"energy": -30.43753545,
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"spacegroup": 156
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{
"id": "mp-1207097",
"created_at": "2022-09-04T14:43:40.166635Z",
"structure_string": "Dy1 P2 Pd2\n1.0\n-2.046590 2.046590 4.962291\n2.046590 -2.046590 4.962291\n2.046590 2.046590 -4.962291\nDy P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.389289 0.389289 0.000000 P\n0.610711 0.610711 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"density": 8.733981523362003,
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"volume": 83.13883135617992,
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"formula_full": "Dy1 P2 Pd2",
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"formula_anonymous": "AB2C2",
"energy": -30.43592586,
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"updated_at": "2021-11-28T01:36:13.109000Z",
"spacegroup": 139
},
{
"id": "mp-3218",
"created_at": "2022-09-04T14:41:53.223823Z",
"structure_string": "Er1 Si2 Pd2\n1.0\n-2.066430 2.066430 4.988632\n2.066430 -2.066430 4.988632\n2.066430 2.066430 -4.988632\nEr Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.615549 0.615549 0.000000 Si\n0.384451 0.384451 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"density": 8.502009607054186,
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"volume": 85.20848741272951,
"volume_molar": 10.262750102922906,
"formula_full": "Er1 Si2 Pd2",
"formula_reduced": "Er(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -30.43465161,
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"updated_at": "2021-11-28T01:35:35.011000Z",
"spacegroup": 139
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{
"id": "mp-20344",
"created_at": "2022-09-04T14:41:05.796110Z",
"structure_string": "Fe3 Ge1\n1.0\n3.635007 0.000000 0.000000\n0.000000 3.635007 0.000000\n0.000000 0.000000 3.635007\nFe Ge\n3 1\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Fe-Ge",
"density": 8.303499087293062,
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"volume": 48.030350353259344,
"volume_molar": 7.231138264486088,
"formula_full": "Fe3 Ge1",
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"formula_anonymous": "AB3",
"energy": -30.43138699,
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"updated_at": "2021-11-28T01:35:00.697000Z",
"spacegroup": 221
}
]
}