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{
"id": "mp-1023255",
"created_at": "2022-09-04T14:42:27.990225Z",
"structure_string": "Ca2 Mg12 Sn2\n1.0\n5.168897 0.000000 0.000000\n0.000000 6.717298 0.000000\n0.000000 0.000000 11.445284\nCa Mg Sn\n2 12 2\ndirect\n0.000000 0.000000 0.829958 Ca\n0.000000 0.500000 0.329958 Ca\n0.000000 0.749719 0.580601 Mg\n0.000000 0.250281 0.580601 Mg\n0.000000 0.000000 0.336403 Mg\n0.500000 0.760631 0.420252 Mg\n0.500000 0.239369 0.420252 Mg\n0.500000 0.000000 0.167054 Mg\n0.000000 0.249719 0.080601 Mg\n0.000000 0.750281 0.080601 Mg\n0.000000 0.500000 0.836403 Mg\n0.500000 0.260631 0.920252 Mg\n0.500000 0.739369 0.920252 Mg\n0.500000 0.500000 0.667054 Mg\n0.500000 0.000000 0.664878 Sn\n0.500000 0.500000 0.164878 Sn\n",
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{
"id": "mp-7109",
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"formula_full": "Lu1 Si2 Pt2",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:18.759000Z",
"spacegroup": 139
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{
"id": "mp-1210538",
"created_at": "2022-09-04T14:41:48.519457Z",
"structure_string": "N2 Cl2 O4\n1.0\n6.271663 0.000000 0.000000\n0.000000 6.271663 0.000000\n0.000000 0.000000 3.872107\nN Cl O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.410561 Cl\n0.500000 0.000000 0.589439 Cl\n0.642165 0.857835 0.383281 O\n0.357835 0.142165 0.383281 O\n0.142165 0.642165 0.616719 O\n0.857835 0.357835 0.616719 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.7762444083727513,
"density_atomic": 0.052526348288172334,
"volume": 152.30451498569923,
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"formula_full": "N2 Cl2 O4",
"formula_reduced": "NClO2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -4.0495968425,
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"updated_at": "2021-11-28T01:35:26.962000Z",
"spacegroup": 113
},
{
"id": "mp-1222713",
"created_at": "2022-09-04T14:48:08.336356Z",
"structure_string": "La1 U1 S2\n1.0\n6.850040 -1.983506 0.000000\n6.850040 1.983506 0.000000\n6.275693 0.000000 3.387184\nLa U S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 U\n0.243955 0.243955 0.243955 S\n0.756045 0.756045 0.756045 S\n",
"nsites": 4,
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"elements": [
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"U",
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],
"chemical_system": "La-S-U",
"density": 7.957115691487263,
"density_atomic": 0.043457484147144926,
"volume": 92.04398456330777,
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"formula_full": "La1 U1 S2",
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"formula_anonymous": "ABC2",
"energy": -32.395815129999995,
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"updated_at": "2021-11-28T01:38:27.906000Z",
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},
{
"id": "mp-1183793",
"created_at": "2022-09-04T14:44:03.735925Z",
"structure_string": "Dy1 Pa3\n1.0\n4.702978 0.000000 0.000000\n0.000000 4.702978 0.000000\n0.000000 0.000000 4.702978\nDy Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
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"elements": [
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"Pa"
],
"chemical_system": "Dy-Pa",
"density": 13.658559843924039,
"density_atomic": 0.038453967048456626,
"volume": 104.02047713203474,
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"formula_full": "Dy1 Pa3",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:22.952000Z",
"spacegroup": 221
},
{
"id": "mp-1070321",
"created_at": "2022-09-04T14:47:11.000303Z",
"structure_string": "Nd1 Si3 Rh1\n1.0\n-2.121077 2.121077 4.949477\n2.121077 -2.121077 4.949477\n2.121077 2.121077 -4.949477\nNd Si Rh\n1 3 1\ndirect\n0.999471 0.999471 0.000000 Nd\n0.414170 0.414170 0.000000 Si\n0.262572 0.762572 0.500000 Si\n0.762572 0.262572 0.500000 Si\n0.655216 0.655216 0.000000 Rh\n",
"nsites": 5,
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"elements": [
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"density": 6.178380801021937,
"density_atomic": 0.056135530750222734,
"volume": 89.07014743029148,
"volume_molar": 10.727859306783353,
"formula_full": "Nd1 Si3 Rh1",
"formula_reduced": "NdSi3Rh",
"formula_anonymous": "ABC3",
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"band_gap": 0.0,
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"total_magnetization": 2.41e-05,
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"updated_at": "2021-11-28T01:37:58.887000Z",
"spacegroup": 107
},
{
"id": "mp-1185113",
"created_at": "2022-09-04T14:40:24.736610Z",
"structure_string": "La6 Cd2\n1.0\n3.647621 -6.317865 0.000000\n3.647621 6.317865 0.000000\n0.000000 0.000000 5.675006\nLa Cd\n6 2\ndirect\n0.176011 0.352022 0.250000 La\n0.647978 0.823989 0.250000 La\n0.176011 0.823989 0.250000 La\n0.823989 0.647978 0.750000 La\n0.352022 0.176011 0.750000 La\n0.823989 0.176011 0.750000 La\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
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"elements": [
"La",
"Cd"
],
"chemical_system": "Cd-La",
"density": 6.718355535110256,
"density_atomic": 0.030585361451708436,
"volume": 261.56303605014733,
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"formula_full": "La6 Cd2",
"formula_reduced": "La3Cd",
"formula_anonymous": "AB3",
"energy": -32.39360827,
"energy_per_atom": -4.04920103375,
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"updated_at": "2021-11-28T01:34:56.537000Z",
"spacegroup": 194
},
{
"id": "mp-1184941",
"created_at": "2022-09-04T14:43:14.495224Z",
"structure_string": "K1 Lu1 O3\n1.0\n4.375635 0.000000 0.000000\n0.000000 4.375635 0.000000\n0.000000 0.000000 4.375635\nK Lu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Lu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Lu",
"O"
],
"chemical_system": "K-Lu-O",
"density": 5.194363902990446,
"density_atomic": 0.05968246358856072,
"volume": 83.77670255820917,
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"formula_full": "K1 Lu1 O3",
"formula_reduced": "KLuO3",
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"energy": -32.39242283,
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"updated_at": "2021-11-28T01:36:08.779000Z",
"spacegroup": 221
},
{
"id": "mp-1206504",
"created_at": "2022-09-04T14:42:07.031097Z",
"structure_string": "Ce2 Ga2 Si2\n1.0\n4.209974 0.000000 0.000000\n0.000000 4.209974 0.000000\n-2.104987 -2.104987 7.173026\nCe Ga Si\n2 2 2\ndirect\n0.582333 0.582333 0.164667 Ce\n0.832333 0.332333 0.664667 Ce\n0.166021 0.166021 0.332041 Ga\n0.416021 0.916021 0.832041 Ga\n0.998646 0.998646 0.997292 Si\n0.248646 0.748646 0.497292 Si\n",
"nsites": 6,
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],
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"density": 6.215227441904897,
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"volume": 127.13385981259704,
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"formula_full": "Ce2 Ga2 Si2",
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"formula_anonymous": "ABC",
"energy": -32.392206089999995,
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{
"id": "mp-1218925",
"created_at": "2022-09-04T14:40:13.276744Z",
"structure_string": "Sn1 Te4 Pb3\n1.0\n4.624875 0.000000 0.000000\n0.000000 4.624875 0.000000\n0.000000 0.000000 13.097551\nSn Te Pb\n1 4 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.248080 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.751920 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.750210 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.249790 Pb\n",
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{
"id": "mp-1112930",
"created_at": "2022-09-04T14:40:59.364838Z",
"structure_string": "Cs2 Bi1 Au1 Br6\n1.0\n0.000000 5.727356 5.727356\n5.727356 0.000000 5.727356\n5.727356 5.727356 0.000000\nCs Bi Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n0.747510 0.252490 0.252490 Br\n0.252490 0.252490 0.747510 Br\n0.252490 0.747510 0.747510 Br\n0.252490 0.747510 0.252490 Br\n0.747510 0.252490 0.747510 Br\n0.747510 0.747510 0.252490 Br\n",
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"density_atomic": 0.02661383549364394,
"volume": 375.7444131789367,
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"formula_full": "Cs2 Bi1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "mp-1187683",
"created_at": "2022-09-04T14:47:24.649220Z",
"structure_string": "U3 Hg1\n1.0\n-2.248317 2.248317 4.335240\n2.248317 -2.248317 4.335240\n2.248317 2.248317 -4.335240\nU Hg\n3 1\ndirect\n0.750000 0.250000 0.500000 U\n0.250000 0.750000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-U",
"density": 17.32720457332842,
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"volume": 87.65732735751845,
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"formula_full": "U3 Hg1",
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"updated_at": "2021-11-28T01:38:07.353000Z",
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]
}