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{
"id": "mp-1104311",
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"structure_string": "Sm6 Pd8\n1.0\n4.374637 -6.792997 0.000000\n4.374637 6.792997 0.000000\n-6.173623 0.000000 5.212356\nSm Pd\n6 8\ndirect\n0.973234 0.595705 0.721663 Sm\n0.721663 0.973234 0.595705 Sm\n0.595705 0.721663 0.973234 Sm\n0.026766 0.404295 0.278337 Sm\n0.278337 0.026766 0.404295 Sm\n0.404295 0.278337 0.026766 Sm\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.940172 0.776202 0.447376 Pd\n0.447376 0.940172 0.776202 Pd\n0.776202 0.447376 0.940172 Pd\n0.059828 0.223798 0.552624 Pd\n0.552624 0.059828 0.223798 Pd\n0.223798 0.552624 0.059828 Pd\n",
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"spacegroup": 148
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{
"id": "mp-1104316",
"created_at": "2022-09-04T14:45:36.516797Z",
"structure_string": "Ce2 Sb2 Pt10\n1.0\n10.594608 -2.699553 0.000000\n10.594608 2.699553 0.000000\n9.906750 0.000000 4.624890\nCe Sb Pt\n2 2 10\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.894529 0.894529 0.894529 Sb\n0.105471 0.105471 0.105471 Sb\n0.075574 0.621174 0.523286 Pt\n0.523286 0.075574 0.621174 Pt\n0.621174 0.523286 0.075574 Pt\n0.924426 0.378826 0.476714 Pt\n0.476714 0.924426 0.378826 Pt\n0.378826 0.476714 0.924426 Pt\n0.813633 0.813633 0.813633 Pt\n0.186367 0.186367 0.186367 Pt\n0.666025 0.666025 0.666025 Pt\n0.333975 0.333975 0.333975 Pt\n",
"nsites": 14,
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"elements": [
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"formula_full": "Ce2 Sb2 Pt10",
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"spacegroup": 148
},
{
"id": "mp-1104317",
"created_at": "2022-09-04T14:44:31.436802Z",
"structure_string": "Lu1 Ga6 Fe6\n1.0\n-5.035074 0.000000 0.000000\n-2.517537 -4.248296 4.327386\n-2.517537 4.248296 4.327386\nLu Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.667396 0.332604 Ga\n0.000000 0.332604 0.667396 Ga\n0.342567 0.657433 0.657433 Ga\n0.657433 0.342567 0.342567 Ga\n0.322111 0.177889 0.177889 Ga\n0.677889 0.822111 0.822111 Ga\n0.500000 0.243213 0.756787 Fe\n0.500000 0.756787 0.243213 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Fe-Ga-Lu",
"density": 8.327147869119145,
"density_atomic": 0.07022101370550606,
"volume": 185.12976834141978,
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"formula_full": "Lu1 Ga6 Fe6",
"formula_reduced": "Lu(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -77.69294736,
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"updated_at": "2021-11-28T01:36:46.757000Z",
"spacegroup": 71
},
{
"id": "mp-1104318",
"created_at": "2022-09-04T14:45:19.739024Z",
"structure_string": "Ni1 Sn1 Cl6 O6\n1.0\n4.249511 -5.263516 0.000000\n4.249511 5.263516 0.000000\n-2.269968 0.000000 6.372612\nNi Sn Cl O\n1 1 6 6\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n0.196994 0.331444 0.953092 Cl\n0.953092 0.196994 0.331444 Cl\n0.331444 0.953092 0.196994 Cl\n0.803006 0.668556 0.046908 Cl\n0.046908 0.803006 0.668556 Cl\n0.668556 0.046908 0.803006 Cl\n0.642719 0.770989 0.472111 O\n0.472111 0.642719 0.770989 O\n0.770989 0.472111 0.642719 O\n0.357281 0.229011 0.527889 O\n0.527889 0.357281 0.229011 O\n0.229011 0.527889 0.357281 O\n",
"nsites": 14,
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"elements": [
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"density": 2.8315761348583677,
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"formula_full": "Ni1 Sn1 Cl6 O6",
"formula_reduced": "NiSn(ClO)6",
"formula_anonymous": "ABC6D6",
"energy": -48.38102565,
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"spacegroup": 148
},
{
"id": "mp-1104319",
"created_at": "2022-09-04T14:46:21.590007Z",
"structure_string": "Lu1 Al8 Cr4\n1.0\n0.000000 0.000000 -5.064972\n-4.430858 -4.430858 -2.532486\n-4.430858 4.430858 -2.532486\nLu Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.665487 0.334513 Al\n0.000000 0.334513 0.665487 Al\n0.665487 0.334513 0.334513 Al\n0.334513 0.665487 0.665487 Al\n0.500000 0.221386 0.778614 Al\n0.500000 0.778614 0.221386 Al\n0.721386 0.778614 0.778614 Al\n0.278614 0.221386 0.221386 Al\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Cr-Lu",
"density": 4.999779718582921,
"density_atomic": 0.06536731460223731,
"volume": 198.8761520815948,
"volume_molar": 9.212770628019468,
"formula_full": "Lu1 Al8 Cr4",
"formula_reduced": "Lu(Al2Cr)4",
"formula_anonymous": "AB4C8",
"energy": -75.80939192,
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"updated_at": "2021-11-28T01:37:34.594000Z",
"spacegroup": 139
},
{
"id": "mp-1104320",
"created_at": "2022-09-04T14:48:09.991138Z",
"structure_string": "Ti4 Ga1 S8\n1.0\n0.000000 4.986121 4.986121\n4.986121 0.000000 4.986121\n4.986121 4.986121 0.000000\nTi Ga S\n4 1 8\ndirect\n0.611739 0.611739 0.164784 Ti\n0.611739 0.164784 0.611739 Ti\n0.164784 0.611739 0.611739 Ti\n0.611739 0.611739 0.611739 Ti\n0.000000 0.000000 0.000000 Ga\n0.373658 0.373658 0.879025 S\n0.373658 0.879025 0.373658 S\n0.879025 0.373658 0.373658 S\n0.373658 0.373658 0.373658 S\n0.866677 0.866677 0.399968 S\n0.866677 0.399968 0.866677 S\n0.399968 0.866677 0.866677 S\n0.866677 0.866677 0.866677 S\n",
"nsites": 13,
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"elements": [
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"Ga",
"S"
],
"chemical_system": "Ga-S-Ti",
"density": 3.4675126495969395,
"density_atomic": 0.0524354399485824,
"volume": 247.92392345229968,
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"formula_full": "Ti4 Ga1 S8",
"formula_reduced": "Ti4GaS8",
"formula_anonymous": "AB4C8",
"energy": -87.81187768,
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"spacegroup": 216
},
{
"id": "mp-1104325",
"created_at": "2022-09-04T14:43:41.821730Z",
"structure_string": "Tb3 Zn11\n1.0\n-2.218438 4.397968 6.500627\n2.218438 -4.397968 6.500627\n2.218438 4.397968 -6.500627\nTb Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Tb\n0.294261 0.294261 0.000000 Tb\n0.705739 0.705739 0.000000 Tb\n0.500000 0.000000 0.500000 Zn\n0.681922 0.500000 0.181922 Zn\n0.318078 0.500000 0.818078 Zn\n0.699373 0.340361 0.359012 Zn\n0.300627 0.659639 0.640988 Zn\n0.981349 0.340361 0.640988 Zn\n0.018651 0.659639 0.359012 Zn\n0.417957 0.137447 0.280510 Zn\n0.582043 0.862553 0.719490 Zn\n0.856937 0.137447 0.719490 Zn\n0.143063 0.862553 0.280510 Zn\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Tb-Zn",
"density": 7.83006816778466,
"density_atomic": 0.055184032933166816,
"volume": 253.69657228487358,
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"formula_full": "Tb3 Zn11",
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"formula_anonymous": "A3B11",
"energy": -32.55428919,
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"updated_at": "2021-11-28T01:36:13.190000Z",
"spacegroup": 71
},
{
"id": "mp-1104326",
"created_at": "2022-09-04T14:46:00.299179Z",
"structure_string": "Ho2 V2 O8\n1.0\n-9.995653 9.995653 10.950731\n9.995653 -9.995653 10.950731\n9.995653 9.995653 -10.950731\nHo V O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 V\n0.250000 0.750000 0.500000 V\n0.547076 0.476862 0.929786 O\n0.226862 0.797076 0.429786 O\n0.367290 0.797076 0.570214 O\n0.547076 0.617290 0.070214 O\n0.202924 0.773138 0.570214 O\n0.523138 0.452924 0.070214 O\n0.382710 0.452924 0.929786 O\n0.202924 0.632710 0.429786 O\n",
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"volume": 4376.485001505408,
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"formula_full": "Ho2 V2 O8",
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"spacegroup": 141
},
{
"id": "mp-1104327",
"created_at": "2022-09-04T14:44:58.601112Z",
"structure_string": "Cr5 Se8\n1.0\n3.624584 5.808177 0.000000\n-3.624584 5.808177 0.000000\n0.000000 5.673743 6.313821\nCr Se\n5 8\ndirect\n0.000000 0.000000 0.000000 Cr\n0.270795 0.270795 0.985797 Cr\n0.729205 0.729205 0.014203 Cr\n0.271671 0.728329 0.500000 Cr\n0.728329 0.271671 0.500000 Cr\n0.979334 0.979334 0.322354 Se\n0.020666 0.020666 0.677646 Se\n0.453310 0.453310 0.333033 Se\n0.546690 0.546690 0.666967 Se\n0.030797 0.543362 0.171343 Se\n0.543362 0.030797 0.171343 Se\n0.969203 0.456638 0.828657 Se\n0.456638 0.969203 0.828657 Se\n",
"nsites": 13,
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"elements": [
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"volume": 265.83996594958955,
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"formula_full": "Cr5 Se8",
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"formula_anonymous": "A5B8",
"energy": -86.79234149,
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{
"id": "mp-1104330",
"created_at": "2022-09-04T14:39:16.162795Z",
"structure_string": "Er1 Mo6 S8\n1.0\n4.612289 -4.573693 0.000000\n4.612289 4.573693 0.000000\n0.076869 0.000000 6.495072\nEr Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Er\n0.776918 0.580279 0.439909 Mo\n0.439909 0.776918 0.580279 Mo\n0.580279 0.439909 0.776918 Mo\n0.223082 0.419721 0.560091 Mo\n0.560091 0.223082 0.419721 Mo\n0.419721 0.560091 0.223082 Mo\n0.762956 0.762956 0.762956 S\n0.237044 0.237044 0.237044 S\n0.248164 0.632338 0.872009 S\n0.872009 0.248164 0.632338 S\n0.632338 0.872009 0.248164 S\n0.751836 0.367662 0.127991 S\n0.127991 0.751836 0.367662 S\n0.367662 0.127991 0.751836 S\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.056186095154688,
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"volume": 274.0296066413917,
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"formula_full": "Er1 Mo6 S8",
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"formula_anonymous": "AB6C8",
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"spacegroup": 148
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{
"id": "mp-1104331",
"created_at": "2022-09-04T14:41:30.709620Z",
"structure_string": "Li4 Nd4 Ge6\n1.0\n2.218242 -9.368952 0.000000\n2.218242 9.368952 0.000000\n0.000000 0.000000 6.947507\nLi Nd Ge\n4 4 6\ndirect\n0.809355 0.190645 0.438879 Li\n0.190645 0.809355 0.561121 Li\n0.809355 0.190645 0.061121 Li\n0.190645 0.809355 0.938879 Li\n0.552170 0.447830 0.750000 Nd\n0.447830 0.552170 0.250000 Nd\n0.342333 0.657667 0.750000 Nd\n0.657667 0.342333 0.250000 Nd\n0.937921 0.062079 0.932508 Ge\n0.062079 0.937921 0.067492 Ge\n0.937921 0.062079 0.567492 Ge\n0.062079 0.937921 0.432508 Ge\n0.719887 0.280113 0.750000 Ge\n0.280113 0.719887 0.250000 Ge\n",
"nsites": 14,
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"elements": [
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"density": 5.983596597023433,
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"formula_full": "Li4 Nd4 Ge6",
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{
"id": "mp-1104332",
"created_at": "2022-09-04T14:40:15.184977Z",
"structure_string": "Er3 Ga8 Au3\n1.0\n-2.171675 4.810426 6.360351\n2.171675 -4.810426 6.360351\n2.171675 4.810426 -6.360351\nEr Ga Au\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Er\n0.197267 0.197267 0.000000 Er\n0.802733 0.802733 0.000000 Er\n0.075324 0.357156 0.718168 Ga\n0.924676 0.642844 0.281832 Ga\n0.638987 0.357156 0.281832 Ga\n0.361013 0.642844 0.718168 Ga\n0.787635 0.158938 0.628697 Ga\n0.212365 0.841062 0.371303 Ga\n0.530241 0.158938 0.371303 Ga\n0.469759 0.841062 0.628697 Ga\n0.000000 0.500000 0.500000 Au\n0.800694 0.000000 0.800694 Au\n0.199306 0.000000 0.199306 Au\n",
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"volume": 265.7782542588765,
"volume_molar": 11.432528986385881,
"formula_full": "Er3 Ga8 Au3",
"formula_reduced": "Er3Ga8Au3",
"formula_anonymous": "A3B3C8",
"energy": -55.08691543,
"energy_per_atom": -3.934779673571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.08691543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.330000Z",
"spacegroup": 71
}
]
}