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{
"id": "mp-8250",
"created_at": "2022-09-04T14:44:15.324458Z",
"structure_string": "La1 Ni2 P2\n1.0\n-2.000638 2.000638 4.816103\n2.000638 -2.000638 4.816103\n2.000638 2.000638 -4.816103\nLa Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.630109 0.630109 0.000000 P\n0.369891 0.369891 0.000000 P\n",
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{
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"updated_at": "2021-11-28T01:38:15.390000Z",
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},
{
"id": "mp-865280",
"created_at": "2022-09-04T14:46:21.804013Z",
"structure_string": "Nb1 Al1 Fe2\n1.0\n0.000000 2.968930 2.968930\n2.968930 0.000000 2.968930\n2.968930 2.968930 0.000000\nNb Al Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n",
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"elements": [
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"Al",
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"chemical_system": "Al-Fe-Nb",
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"density_atomic": 0.07642406274024359,
"volume": 52.339536221667906,
"volume_molar": 7.879901361000068,
"formula_full": "Nb1 Al1 Fe2",
"formula_reduced": "NbAlFe2",
"formula_anonymous": "ABC2",
"energy": -32.28993971,
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"updated_at": "2021-11-28T01:37:24.881000Z",
"spacegroup": 225
},
{
"id": "mp-1222299",
"created_at": "2022-09-04T14:47:55.022056Z",
"structure_string": "Li1 Mg1 B1 N2\n1.0\n3.819312 0.000000 0.000000\n0.000000 3.819312 0.000000\n1.909656 1.909656 4.443522\nLi Mg B N\n1 1 1 2\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Mg\n0.500000 0.500000 0.000000 B\n0.348736 0.348736 0.302527 N\n0.651264 0.651264 0.697473 N\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.07713871408912733,
"volume": 64.81829596255544,
"volume_molar": 7.806898042196971,
"formula_full": "Li1 Mg1 B1 N2",
"formula_reduced": "LiMgBN2",
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"energy": -32.28988471,
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"total_magnetization": 1.01e-05,
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"updated_at": "2021-11-28T01:38:16.501000Z",
"spacegroup": 119
},
{
"id": "mp-864621",
"created_at": "2022-09-04T14:47:14.540208Z",
"structure_string": "Nd2 Ga6\n1.0\n3.230787 -5.595888 0.000000\n3.230787 5.595888 0.000000\n0.000000 0.000000 4.615685\nNd Ga\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.856680 0.143320 0.750000 Ga\n0.286641 0.143320 0.750000 Ga\n0.856680 0.713359 0.750000 Ga\n0.143320 0.856680 0.250000 Ga\n0.713359 0.856680 0.250000 Ga\n0.143320 0.286641 0.250000 Ga\n",
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"elements": [
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"density": 7.032595809322627,
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"volume": 166.89506633901019,
"volume_molar": 12.563319770538216,
"formula_full": "Nd2 Ga6",
"formula_reduced": "NdGa3",
"formula_anonymous": "AB3",
"energy": -32.28923285,
"energy_per_atom": -4.03615410625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:58.495000Z",
"spacegroup": 194
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{
"id": "mp-10092",
"created_at": "2022-09-04T14:47:08.058776Z",
"structure_string": "K1 Cu4 Se3\n1.0\n4.007831 0.000000 0.000000\n0.000000 4.007831 0.000000\n0.000000 0.000000 9.867752\nK Cu Se\n1 4 3\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.161994 Cu\n0.000000 0.500000 0.838006 Cu\n0.500000 0.000000 0.838006 Cu\n0.000000 0.500000 0.161994 Cu\n0.000000 0.000000 0.301916 Se\n0.000000 0.000000 0.698084 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cu-K-Se",
"density": 5.554192308938666,
"density_atomic": 0.05047228428592077,
"volume": 158.50283206285548,
"volume_molar": 11.93157956926446,
"formula_full": "K1 Cu4 Se3",
"formula_reduced": "KCu4Se3",
"formula_anonymous": "AB3C4",
"energy": -32.28902966,
"energy_per_atom": -4.0361287075,
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"updated_at": "2021-11-28T01:37:52.413000Z",
"spacegroup": 123
},
{
"id": "mp-1029347",
"created_at": "2022-09-04T14:42:15.502154Z",
"structure_string": "K2 Pt2 N2\n1.0\n3.730822 0.000000 0.000000\n0.000000 3.730822 0.000000\n0.000000 0.000000 9.280993\nK Pt N\n2 2 2\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
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"density": 6.380550041305062,
"density_atomic": 0.04644593896777247,
"volume": 129.1824459435136,
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"formula_full": "K2 Pt2 N2",
"formula_reduced": "KPtN",
"formula_anonymous": "ABC",
"energy": -32.2886742,
"energy_per_atom": -5.3814457,
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"updated_at": "2021-11-28T01:35:44.470000Z",
"spacegroup": 131
},
{
"id": "mp-1222174",
"created_at": "2022-09-04T14:45:11.678061Z",
"structure_string": "Mg4 Zn2 As4\n1.0\n-2.093306 -3.625938 -0.000147\n-2.093501 3.626050 0.000000\n-0.000506 -0.000292 -13.547443\nMg Zn As\n4 2 4\ndirect\n0.999979 0.999990 0.997653 Mg\n0.999979 0.999990 0.497653 Mg\n0.333346 0.666673 0.315695 Mg\n0.333346 0.666673 0.815695 Mg\n0.666661 0.333331 0.183902 Zn\n0.666661 0.333331 0.683902 Zn\n0.333374 0.666687 0.117548 As\n0.333374 0.666687 0.617548 As\n0.666640 0.333320 0.385202 As\n0.666640 0.333320 0.885202 As\n",
"nsites": 10,
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"elements": [
"Mg",
"Zn",
"As"
],
"chemical_system": "As-Mg-Zn",
"density": 4.260778112875701,
"density_atomic": 0.04862198062422703,
"volume": 205.66829799231311,
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"formula_full": "Mg4 Zn2 As4",
"formula_reduced": "Mg2ZnAs2",
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"energy": -32.28867128,
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"updated_at": "2021-11-28T01:36:54.961000Z",
"spacegroup": 156
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{
"id": "mp-1187050",
"created_at": "2022-09-04T14:45:03.232584Z",
"structure_string": "Sn6 As2\n1.0\n3.255596 -5.638858 0.000000\n3.255596 5.638858 0.000000\n0.000000 0.000000 5.620008\nSn As\n6 2\ndirect\n0.168364 0.336727 0.250000 Sn\n0.663273 0.831636 0.250000 Sn\n0.168364 0.831636 0.250000 Sn\n0.831636 0.663273 0.750000 Sn\n0.336727 0.168364 0.750000 Sn\n0.831636 0.168364 0.750000 Sn\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
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"density": 6.937767806978146,
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"volume": 206.3424552203931,
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"formula_full": "Sn6 As2",
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{
"id": "mp-865191",
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"structure_string": "Fe1 Ge1 Ru2\n1.0\n0.000000 3.006936 3.006936\n3.006936 0.000000 3.006936\n3.006936 3.006936 0.000000\nFe Ge Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ge\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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"density": 10.096764745396218,
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"formula_full": "Fe1 Ge1 Ru2",
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{
"id": "mp-974754",
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"structure_string": "Nd1 Pa3\n1.0\n4.746362 0.000000 0.000000\n0.000000 4.746362 0.000000\n0.000000 0.000000 4.746362\nNd Pa\n1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Pa\n0.000000 0.500000 0.000000 Pa\n0.000000 0.000000 0.500000 Pa\n",
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{
"id": "mp-1110912",
"created_at": "2022-09-04T14:40:20.986699Z",
"structure_string": "K2 Ag1 Sb1 Br6\n1.0\n0.000000 5.628720 5.628720\n5.628720 0.000000 5.628720\n5.628720 5.628720 0.000000\nK Ag Sb 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 Ag\n0.000000 0.000000 0.000000 Sb\n0.750442 0.249558 0.249558 Br\n0.249558 0.249558 0.750442 Br\n0.249558 0.750442 0.750442 Br\n0.249558 0.750442 0.249558 Br\n0.750442 0.249558 0.750442 Br\n0.750442 0.750442 0.249558 Br\n",
"nsites": 10,
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"elements": [
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"Sb",
"Br"
],
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"density_atomic": 0.028037615039557217,
"volume": 356.6637171489578,
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"formula_full": "K2 Ag1 Sb1 Br6",
"formula_reduced": "K2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.2856934,
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]
}