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{
"id": "mp-1184771",
"created_at": "2022-09-04T14:41:32.158073Z",
"structure_string": "Ir3 Rh1\n1.0\n3.869173 0.000000 0.000000\n0.000000 3.869173 0.000000\n0.000000 0.000000 3.869173\nIr Rh\n3 1\ndirect\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "mp-1232397",
"created_at": "2022-09-04T14:47:24.000723Z",
"structure_string": "Zn1 Cu2 Si1 Se4\n1.0\n-2.795659 2.795659 5.595276\n2.795659 -2.795659 5.595276\n2.795659 2.795659 -5.595276\nZn Cu Si Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.861814 0.861814 0.472572 Se\n0.389242 0.389242 0.527428 Se\n0.610758 0.138186 0.000000 Se\n0.138186 0.610758 0.000000 Se\n",
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"formula_full": "Zn1 Cu2 Si1 Se4",
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"updated_at": "2021-11-28T01:38:05.670000Z",
"spacegroup": 121
},
{
"id": "mp-1215566",
"created_at": "2022-09-04T14:48:27.706765Z",
"structure_string": "Zn5 Se4 S1\n1.0\n16.486613 -2.017154 0.000000\n16.486613 2.017154 0.000000\n16.239812 0.000000 3.485085\nZn Se S\n5 4 1\ndirect\n0.997959 0.997959 0.997959 Zn\n0.602010 0.602010 0.602010 Zn\n0.200554 0.200554 0.200554 Zn\n0.799981 0.799981 0.799981 Zn\n0.399385 0.399385 0.399385 Zn\n0.551304 0.551304 0.551304 Se\n0.150265 0.150265 0.150265 Se\n0.749790 0.749790 0.749790 Se\n0.348930 0.348930 0.348930 Se\n0.949822 0.949822 0.949822 S\n",
"nsites": 10,
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"elements": [
"Zn",
"Se",
"S"
],
"chemical_system": "S-Se-Zn",
"density": 4.83511523712177,
"density_atomic": 0.04314059494604126,
"volume": 231.80023392138307,
"volume_molar": 13.959336368754956,
"formula_full": "Zn5 Se4 S1",
"formula_reduced": "Zn5Se4S",
"formula_anonymous": "AB4C5",
"energy": -33.92399421,
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"updated_at": "2021-11-28T01:39:41.136000Z",
"spacegroup": 160
},
{
"id": "mp-20422",
"created_at": "2022-09-04T14:41:59.304389Z",
"structure_string": "K2 Mn2 P2\n1.0\n3.793005 0.000000 0.000000\n0.000000 3.793005 0.000000\n0.000000 0.000000 10.478349\nK Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.302788 K\n0.500000 0.000000 0.697212 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.877677 P\n0.500000 0.000000 0.122323 P\n",
"nsites": 6,
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"elements": [
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"chemical_system": "K-Mn-P",
"density": 2.7540037693834223,
"density_atomic": 0.039800777928769314,
"volume": 150.75082227634053,
"volume_molar": 15.130711190564437,
"formula_full": "K2 Mn2 P2",
"formula_reduced": "KMnP",
"formula_anonymous": "ABC",
"energy": -33.92268526,
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"updated_at": "2021-11-28T01:35:40.341000Z",
"spacegroup": 129
},
{
"id": "mp-11596",
"created_at": "2022-09-04T14:44:30.753231Z",
"structure_string": "Pr1 B1 Pt3\n1.0\n4.064211 0.000000 0.000000\n0.000000 4.064211 0.000000\n0.000000 0.000000 5.110632\nPr B Pt\n1 1 3\ndirect\n0.000000 0.000000 0.985452 Pr\n0.500000 0.500000 0.685640 B\n0.000000 0.500000 0.501434 Pt\n0.500000 0.500000 0.098639 Pt\n0.500000 0.000000 0.501434 Pt\n",
"nsites": 5,
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"elements": [
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"chemical_system": "B-Pr-Pt",
"density": 14.496801288345026,
"density_atomic": 0.059230159273189996,
"volume": 84.4164537349675,
"volume_molar": 10.167355337040043,
"formula_full": "Pr1 B1 Pt3",
"formula_reduced": "PrBPt3",
"formula_anonymous": "ABC3",
"energy": -33.92138598,
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"energy_uncorrected": -33.92138598,
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"updated_at": "2021-11-28T01:36:43.110000Z",
"spacegroup": 99
},
{
"id": "mp-977056",
"created_at": "2022-09-04T14:47:28.038014Z",
"structure_string": "Mg1 Pt5\n1.0\n1.396704 5.229376 0.000000\n-1.396704 5.229376 0.000000\n0.000000 1.894813 6.455047\nMg Pt\n1 5\ndirect\n0.611170 0.611170 0.278318 Mg\n0.001204 0.001204 0.999976 Pt\n0.273264 0.273264 0.955579 Pt\n0.666033 0.666033 0.667732 Pt\n0.947468 0.947468 0.602406 Pt\n0.334194 0.334194 0.329322 Pt\n",
"nsites": 6,
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"elements": [
"Mg",
"Pt"
],
"chemical_system": "Mg-Pt",
"density": 17.605404155582132,
"density_atomic": 0.06363083167765748,
"volume": 94.29391132894406,
"volume_molar": 9.464186780564331,
"formula_full": "Mg1 Pt5",
"formula_reduced": "MgPt5",
"formula_anonymous": "AB5",
"energy": -33.92078382,
"energy_per_atom": -5.65346397,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.850000Z",
"spacegroup": 8
},
{
"id": "mp-1221141",
"created_at": "2022-09-04T14:43:10.234888Z",
"structure_string": "Na5 Br4 Cl1\n1.0\n-2.110877 2.110877 14.920559\n2.110877 -2.110877 14.920559\n2.110877 2.110877 -14.920559\nNa Br Cl\n5 4 1\ndirect\n0.800006 0.800006 0.000000 Na\n0.199994 0.199994 0.000000 Na\n0.599059 0.599059 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.400941 0.400941 0.000000 Na\n0.900253 0.900253 0.000000 Br\n0.300037 0.300037 0.000000 Br\n0.699963 0.699963 0.000000 Br\n0.099747 0.099747 0.000000 Br\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Br-Cl-Na",
"density": 2.93489456719915,
"density_atomic": 0.03760356833450748,
"volume": 265.9322091734403,
"volume_molar": 16.014811962602206,
"formula_full": "Na5 Br4 Cl1",
"formula_reduced": "Na5Br4Cl",
"formula_anonymous": "AB4C5",
"energy": -33.91901046,
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"updated_at": "2021-11-28T01:36:05.852000Z",
"spacegroup": 139
},
{
"id": "mp-1110825",
"created_at": "2022-09-04T14:43:00.111302Z",
"structure_string": "Rb2 Ce1 Ag1 I6\n1.0\n0.000000 6.160639 6.160639\n6.160639 0.000000 6.160639\n6.160639 6.160639 0.000000\nRb Ce Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.753421 0.246579 0.246579 I\n0.246579 0.246579 0.753421 I\n0.246579 0.753421 0.753421 I\n0.246579 0.753421 0.246579 I\n0.753421 0.246579 0.753421 I\n0.753421 0.753421 0.246579 I\n",
"nsites": 10,
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"elements": [
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"Ce",
"Ag",
"I"
],
"chemical_system": "Ag-Ce-I-Rb",
"density": 4.191325407561607,
"density_atomic": 0.021384185930081307,
"volume": 467.63529052246594,
"volume_molar": 28.16165543869784,
"formula_full": "Rb2 Ce1 Ag1 I6",
"formula_reduced": "Rb2CeAgI6",
"formula_anonymous": "ABC2D6",
"energy": -33.91830286,
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"updated_at": "2021-11-28T01:36:05.414000Z",
"spacegroup": 225
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{
"id": "mp-1111296",
"created_at": "2022-09-04T14:39:10.893314Z",
"structure_string": "K2 Tl2 Cl6\n1.0\n0.000000 5.608821 5.608821\n5.608821 0.000000 5.608821\n5.608821 5.608821 0.000000\nK Tl Cl\n2 2 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.765387 0.234613 0.234613 Cl\n0.234613 0.234613 0.765387 Cl\n0.234613 0.765387 0.765387 Cl\n0.234613 0.765387 0.234613 Cl\n0.765387 0.234613 0.765387 Cl\n0.765387 0.765387 0.234613 Cl\n",
"nsites": 10,
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"chemical_system": "Cl-K-Tl",
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"density_atomic": 0.02833709093761139,
"volume": 352.89437515010235,
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"formula_full": "K2 Tl2 Cl6",
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{
"id": "mp-1215578",
"created_at": "2022-09-04T14:47:26.533430Z",
"structure_string": "Zn4 Cd1 S5\n1.0\n15.065896 -1.831109 0.000000\n15.065896 1.831109 0.000000\n14.843343 0.000000 3.163756\nZn Cd S\n4 1 5\ndirect\n0.597234 0.597234 0.597234 Zn\n0.199219 0.199219 0.199219 Zn\n0.800781 0.800781 0.800781 Zn\n0.402766 0.402766 0.402766 Zn\n0.000000 0.000000 0.000000 Cd\n0.704392 0.704392 0.704392 S\n0.101807 0.101807 0.101807 S\n0.500000 0.500000 0.500000 S\n0.295608 0.295608 0.295608 S\n0.898193 0.898193 0.898193 S\n",
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"formula_full": "Zn4 Cd1 S5",
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"energy": -33.91671908,
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"updated_at": "2021-11-28T01:38:11.434000Z",
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{
"id": "mp-1110902",
"created_at": "2022-09-04T14:39:46.153999Z",
"structure_string": "K2 Li1 Bi1 Br6\n1.0\n0.000000 5.586792 5.586792\n5.586792 0.000000 5.586792\n5.586792 5.586792 0.000000\nK Li Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.744242 0.255758 0.255758 Br\n0.255758 0.255758 0.744242 Br\n0.255758 0.744242 0.744242 Br\n0.255758 0.744242 0.255758 Br\n0.744242 0.255758 0.744242 Br\n0.744242 0.744242 0.255758 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Br-K-Li",
"density": 3.6831168126956175,
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"volume": 348.75263967416583,
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"formula_full": "K2 Li1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-23406",
"created_at": "2022-09-04T14:46:53.048249Z",
"structure_string": "Cs2 Pt1 Cl6\n1.0\n0.000000 5.310709 5.310709\n5.310709 0.000000 5.310709\n5.310709 5.310709 0.000000\nCs Pt Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pt\n0.778285 0.221715 0.778285 Cl\n0.221715 0.221715 0.778285 Cl\n0.778285 0.778285 0.221715 Cl\n0.221715 0.778285 0.221715 Cl\n0.221715 0.778285 0.778285 Cl\n0.778285 0.221715 0.221715 Cl\n",
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"volume": 299.5625442255295,
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"formula_full": "Cs2 Pt1 Cl6",
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"updated_at": "2021-11-28T01:37:43.627000Z",
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}
]
}