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{
"id": "mp-1102591",
"created_at": "2022-09-04T14:45:15.495490Z",
"structure_string": "Ti4 O8\n1.0\n4.901934 0.000000 0.000000\n0.000000 4.901934 0.000000\n0.000000 0.000000 4.901934\nTi O\n4 8\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.159131 0.840869 0.340869 O\n0.840869 0.340869 0.159131 O\n0.340869 0.159131 0.840869 O\n0.659131 0.659131 0.659131 O\n0.840869 0.159131 0.659131 O\n0.159131 0.659131 0.840869 O\n0.659131 0.840869 0.159131 O\n0.340869 0.340869 0.340869 O\n",
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{
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"formula_full": "Nd2 Fe2 Si2 C1",
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{
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"structure_string": "Hf1 Ti1 F6\n1.0\n0.000000 3.890761 3.890761\n3.890761 0.000000 3.890761\n3.890761 3.890761 0.000000\nHf Ti F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ti\n0.751792 0.248208 0.248208 F\n0.751792 0.248208 0.751792 F\n0.751792 0.751792 0.248208 F\n0.248208 0.751792 0.751792 F\n0.248208 0.248208 0.751792 F\n0.248208 0.751792 0.248208 F\n",
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"elements": [
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"density": 4.797753176698298,
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"volume": 117.79684468616556,
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"formula_full": "Hf1 Ti1 F6",
"formula_reduced": "HfTiF6",
"formula_anonymous": "ABC6",
"energy": -58.30915203,
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{
"id": "mp-15638",
"created_at": "2022-09-04T14:43:21.718700Z",
"structure_string": "Cd1 Rh1 F6\n1.0\n5.109899 -2.640524 0.000000\n5.109899 2.640524 0.000000\n3.745417 0.000000 4.365236\nCd Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Rh\n0.221837 0.621327 0.923644 F\n0.621327 0.923644 0.221837 F\n0.076356 0.778163 0.378673 F\n0.378673 0.076356 0.778163 F\n0.778163 0.378673 0.076356 F\n0.923644 0.221837 0.621327 F\n",
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"volume": 117.79860817474052,
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"formula_full": "Cd1 Rh1 F6",
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{
"id": "mp-1220272",
"created_at": "2022-09-04T14:41:27.183782Z",
"structure_string": "Nd2 Si3\n1.0\n2.029997 -3.516057 0.000000\n2.029997 3.516057 0.000000\n0.000000 0.000000 8.252593\nNd Si\n2 3\ndirect\n0.000000 0.000000 0.246472 Nd\n0.000000 0.000000 0.753528 Nd\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.666667 0.333333 0.500000 Si\n",
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"density": 5.253926041559908,
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"volume": 117.80717068682773,
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"formula_full": "Nd2 Si3",
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"spacegroup": 187
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{
"id": "mp-1187325",
"created_at": "2022-09-04T14:42:11.270395Z",
"structure_string": "Tb3 Pb1\n1.0\n-2.369319 2.369319 5.246651\n2.369319 -2.369319 5.246651\n2.369319 2.369319 -5.246651\nTb Pb\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Pb\n",
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"density": 9.64052644274972,
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"volume": 117.81192224185268,
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"formula_full": "Tb3 Pb1",
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{
"id": "mp-1187408",
"created_at": "2022-09-04T14:46:35.668733Z",
"structure_string": "Th3 Cl1\n1.0\n-2.396930 2.396930 5.126806\n2.396930 -2.396930 5.126806\n2.396930 2.396930 -5.126806\nTh Cl\n3 1\ndirect\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Cl\n",
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"elements": [
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"density": 10.310642615995095,
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"volume": 117.81960906567146,
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"formula_full": "Th3 Cl1",
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{
"id": "mp-1185109",
"created_at": "2022-09-04T14:47:11.322653Z",
"structure_string": "La3 Ta1\n1.0\n-2.451758 2.451758 4.900312\n2.451758 -2.451758 4.900312\n2.451758 2.451758 -4.900312\nLa Ta\n3 1\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Ta\n",
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"volume": 117.82540076943299,
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{
"id": "mp-5811",
"created_at": "2022-09-04T14:47:14.339314Z",
"structure_string": "Cs1 Pb1 F3\n1.0\n4.902485 0.000000 0.000000\n0.000000 4.902485 0.000000\n0.000000 0.000000 4.902485\nCs Pb F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
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"updated_at": "2021-11-28T01:38:01.086000Z",
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{
"id": "mp-1040853",
"created_at": "2022-09-04T14:47:34.465872Z",
"structure_string": "La1 Ta1 Cr1 O6\n1.0\n5.495417 0.000000 0.000000\n-2.728505 4.770796 0.000000\n-2.737165 -1.595692 4.494386\nLa Ta Cr O\n1 1 1 6\ndirect\n0.495838 0.738131 0.756412 La\n0.000079 0.989467 0.505961 Ta\n0.994468 0.486798 0.002992 Cr\n0.499561 0.743930 0.312828 O\n0.943429 0.709632 0.213365 O\n0.064809 0.289513 0.773312 O\n0.949393 0.207166 0.208571 O\n0.050192 0.759766 0.776632 O\n0.502645 0.234185 0.710165 O\n",
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{
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"structure_string": "Ba2 U1 Co1\n1.0\n0.000000 3.891146 3.891146\n3.891146 0.000000 3.891146\n3.891146 3.891146 0.000000\nBa U Co\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Co\n",
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{
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"formula_full": "Zr4 Cu2",
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]
}