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{
"id": "mp-1223814",
"created_at": "2022-09-04T14:46:00.592816Z",
"structure_string": "Ho1 Cu1 Si1\n1.0\n2.022307 -3.502739 0.000000\n2.022307 3.502739 0.000000\n0.000000 0.000000 3.992124\nHo Cu Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Ho\n0.666667 0.333333 0.500000 Cu\n0.000000 0.000000 0.500000 Si\n",
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{
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{
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"structure_string": "Ba1 Mg14 Ti1\n1.0\n6.588456 0.028995 0.000000\n-3.269117 5.662276 0.000000\n0.000000 0.000000 10.497408\nBa Mg Ti\n1 14 1\ndirect\n0.155342 0.827670 0.125000 Ba\n0.161474 0.330737 0.625000 Mg\n0.169052 0.834526 0.625000 Mg\n0.656365 0.332878 0.125000 Mg\n0.665705 0.326809 0.625000 Mg\n0.656365 0.823486 0.125000 Mg\n0.665705 0.838895 0.625000 Mg\n0.337591 0.181542 0.385362 Mg\n0.337591 0.181542 0.864638 Mg\n0.337591 0.656050 0.385362 Mg\n0.337591 0.656050 0.864638 Mg\n0.843658 0.171830 0.364616 Mg\n0.843658 0.171830 0.885384 Mg\n0.821127 0.660564 0.392661 Mg\n0.821127 0.660564 0.857339 Mg\n0.190058 0.345028 0.125000 Ti\n",
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"formula_full": "Ba1 Mg14 Ti1",
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{
"id": "mp-555983",
"created_at": "2022-09-04T14:45:57.918891Z",
"structure_string": "Er8 Si4 O20\n1.0\n3.367360 7.224406 0.000000\n-3.367360 7.224406 0.000000\n0.000000 5.536571 8.791783\nEr Si O\n8 4 20\ndirect\n0.481928 0.236241 0.335873 Er\n0.219811 0.707090 0.466262 Er\n0.518072 0.763759 0.664127 Er\n0.236241 0.481928 0.835873 Er\n0.763759 0.518072 0.164127 Er\n0.780189 0.292910 0.533738 Er\n0.707090 0.219811 0.966262 Er\n0.292910 0.780189 0.033738 Er\n0.727758 0.908654 0.807266 Si\n0.272242 0.091346 0.192734 Si\n0.091346 0.272242 0.692734 Si\n0.908654 0.727758 0.307266 Si\n0.444537 0.150804 0.175676 O\n0.830855 0.407490 0.678441 O\n0.914387 0.908665 0.139360 O\n0.271997 0.130821 0.561885 O\n0.555463 0.849196 0.824324 O\n0.386091 0.578232 0.897648 O\n0.150804 0.444537 0.675676 O\n0.407490 0.830855 0.178441 O\n0.728003 0.869179 0.438115 O\n0.578232 0.386091 0.397648 O\n0.421768 0.613909 0.602352 O\n0.091335 0.085613 0.360640 O\n0.169145 0.592510 0.321559 O\n0.869179 0.728003 0.938115 O\n0.908665 0.914387 0.639360 O\n0.849196 0.555463 0.324324 O\n0.085613 0.091335 0.860640 O\n0.613909 0.421768 0.102352 O\n0.592510 0.169145 0.821559 O\n0.130821 0.271997 0.061885 O\n",
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"density": 6.872620128575826,
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"formula_full": "Er8 Si4 O20",
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{
"id": "mp-757386",
"created_at": "2022-09-04T14:45:57.945006Z",
"structure_string": "Li8 Cr8 P8 O32\n1.0\n4.941108 0.000000 0.000000\n0.000000 7.548989 0.000000\n0.000000 0.946623 18.342219\nLi Cr P O\n8 8 8 32\ndirect\n0.758565 0.019441 0.594025 Li\n0.741435 0.019441 0.094025 Li\n0.338197 0.499428 0.827293 Li\n0.161803 0.499428 0.327293 Li\n0.838197 0.500572 0.672707 Li\n0.661803 0.500572 0.172707 Li\n0.258565 0.980559 0.905975 Li\n0.241435 0.980559 0.405975 Li\n0.779983 0.182171 0.774901 Cr\n0.720017 0.182171 0.274901 Cr\n0.237291 0.361636 0.510837 Cr\n0.262709 0.361636 0.010837 Cr\n0.737291 0.638364 0.989163 Cr\n0.762709 0.638364 0.489163 Cr\n0.279983 0.817829 0.725099 Cr\n0.220017 0.817829 0.225099 Cr\n0.345689 0.242287 0.678994 P\n0.154311 0.242287 0.178994 P\n0.704676 0.243330 0.935947 P\n0.795324 0.243330 0.435947 P\n0.204676 0.756670 0.564053 P\n0.295324 0.756670 0.064053 P\n0.845689 0.757713 0.821006 P\n0.654311 0.757713 0.321006 P\n0.459203 0.056388 0.704822 O\n0.040797 0.056388 0.204822 O\n0.619455 0.164757 0.010331 O\n0.579973 0.142533 0.872485 O\n0.437793 0.271497 0.599462 O\n0.036200 0.261114 0.688692 O\n0.880545 0.164757 0.510331 O\n0.920027 0.142533 0.372485 O\n0.062207 0.271497 0.099462 O\n0.463800 0.261114 0.188692 O\n0.016651 0.259237 0.927400 O\n0.483349 0.259237 0.427400 O\n0.499416 0.375879 0.728448 O\n0.000584 0.375879 0.228448 O\n0.559724 0.435344 0.929636 O\n0.940276 0.435344 0.429636 O\n0.059724 0.564656 0.570364 O\n0.440276 0.564656 0.070364 O\n0.999416 0.624121 0.771552 O\n0.500584 0.624121 0.271552 O\n0.516651 0.740763 0.572600 O\n0.983349 0.740763 0.072600 O\n0.536200 0.738886 0.811308 O\n0.937793 0.728503 0.900538 O\n0.079973 0.857467 0.627515 O\n0.119455 0.835243 0.489669 O\n0.963800 0.738886 0.311308 O\n0.562207 0.728503 0.400538 O\n0.420027 0.857467 0.127515 O\n0.380545 0.835243 0.989669 O\n0.959203 0.943612 0.795178 O\n0.540797 0.943612 0.295178 O\n",
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"formula_full": "Li8 Cr8 P8 O32",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
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{
"id": "mp-1186427",
"created_at": "2022-09-04T14:45:57.955805Z",
"structure_string": "Pd4\n1.0\n1.398849 -2.422877 0.000000\n1.398849 2.422877 0.000000\n0.000000 0.000000 9.148043\nPd\n4\ndirect\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.250000 Pd\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.750000 Pd\n",
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{
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"structure_string": "Nd1 Al3 Cu1\n1.0\n-2.115702 2.115702 5.327001\n2.115702 -2.115702 5.327001\n2.115702 2.115702 -5.327001\nNd Al Cu\n1 3 1\ndirect\n0.999965 0.999965 0.000000 Nd\n0.408497 0.408497 0.000000 Al\n0.250160 0.750160 0.500000 Al\n0.750160 0.250160 0.500000 Al\n0.632618 0.632618 0.000000 Cu\n",
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{
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"structure_string": "K2 Be4 B2 O6 F4\n1.0\n13.180523 -2.225039 0.000000\n13.180523 2.225039 0.000000\n12.804909 0.000000 3.835533\nK Be B O F\n2 4 2 6 4\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.598082 0.598082 0.598082 Be\n0.098082 0.098082 0.098082 Be\n0.401918 0.401918 0.401918 Be\n0.901918 0.901918 0.901918 Be\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n0.250000 0.559975 0.940025 O\n0.940025 0.250000 0.559975 O\n0.559975 0.940025 0.250000 O\n0.440025 0.059975 0.750000 O\n0.750000 0.440025 0.059975 O\n0.059975 0.750000 0.440025 O\n0.637439 0.637439 0.637439 F\n0.137439 0.137439 0.137439 F\n0.362561 0.362561 0.362561 F\n0.862561 0.862561 0.862561 F\n",
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{
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"structure_string": "Na3 Pt12 O16\n1.0\n0.000000 5.744958 5.744958\n5.744958 0.000000 5.744958\n5.744958 5.744958 0.000000\nNa Pt O\n3 12 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.875229 0.372223 0.124771 Pt\n0.627777 0.124771 0.372223 Pt\n0.875229 0.124771 0.627777 Pt\n0.875229 0.627777 0.372223 Pt\n0.372223 0.124771 0.875229 Pt\n0.627777 0.372223 0.875229 Pt\n0.372223 0.875229 0.627777 Pt\n0.124771 0.627777 0.875229 Pt\n0.372223 0.627777 0.124771 Pt\n0.627777 0.875229 0.124771 Pt\n0.124771 0.372223 0.627777 Pt\n0.124771 0.875229 0.372223 Pt\n0.624485 0.126545 0.624485 O\n0.873455 0.375515 0.375515 O\n0.870609 0.870609 0.388174 O\n0.375515 0.375515 0.873455 O\n0.870609 0.388174 0.870609 O\n0.611826 0.129391 0.129391 O\n0.129391 0.129391 0.129391 O\n0.624485 0.624485 0.624485 O\n0.129391 0.611826 0.129391 O\n0.870609 0.870609 0.870609 O\n0.388174 0.870609 0.870609 O\n0.624485 0.624485 0.126545 O\n0.375515 0.375515 0.375515 O\n0.129391 0.129391 0.611826 O\n0.375515 0.873455 0.375515 O\n0.126545 0.624485 0.624485 O\n",
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"formula_full": "Na3 Pt12 O16",
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{
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"structure_string": "Co1 Sb3 P6 O24\n1.0\n7.721032 -4.280337 0.000000\n7.721032 4.280337 0.000000\n5.348126 0.000000 7.023758\nCo Sb P O\n1 3 6 24\ndirect\n0.144083 0.144083 0.144083 Co\n0.856863 0.856863 0.856863 Sb\n0.643526 0.643526 0.643526 Sb\n0.356712 0.356712 0.356712 Sb\n0.529712 0.964883 0.247918 P\n0.247918 0.529712 0.964883 P\n0.964883 0.247918 0.529712 P\n0.040300 0.758306 0.454409 P\n0.758306 0.454409 0.040300 P\n0.454409 0.040300 0.758306 P\n0.485285 0.867929 0.724486 O\n0.867929 0.724486 0.485285 O\n0.719494 0.940322 0.076657 O\n0.724486 0.485285 0.867929 O\n0.559282 0.781392 0.423492 O\n0.361399 0.989946 0.223076 O\n0.076657 0.719494 0.940322 O\n0.423492 0.559282 0.781392 O\n0.781392 0.423492 0.559282 O\n0.014907 0.770809 0.636504 O\n0.060695 0.929913 0.278226 O\n0.770809 0.636504 0.014907 O\n0.223076 0.361399 0.989946 O\n0.940322 0.076657 0.719494 O\n0.989946 0.223076 0.361399 O\n0.217914 0.574247 0.443105 O\n0.574247 0.443105 0.217914 O\n0.929913 0.278226 0.060695 O\n0.636504 0.014907 0.770809 O\n0.443105 0.217914 0.574247 O\n0.274991 0.516441 0.132774 O\n0.278226 0.060695 0.929913 O\n0.132774 0.274991 0.516441 O\n0.516441 0.132774 0.274991 O\n",
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"formula_full": "Co1 Sb3 P6 O24",
"formula_reduced": "CoSb3(PO4)6",
"formula_anonymous": "AB3C6D24",
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"energy_per_atom": -7.297904459705883,
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"energy_uncorrected": -230.00275163,
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"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.359000Z",
"spacegroup": 146
},
{
"id": "mp-11668",
"created_at": "2022-09-04T14:45:57.961868Z",
"structure_string": "Sm2 Zn6 Ge3\n1.0\n3.824691 -6.624560 0.000000\n3.824691 6.624560 0.000000\n0.000000 0.000000 4.076009\nSm Zn Ge\n2 6 3\ndirect\n0.666667 0.333333 0.000000 Sm\n0.333333 0.666667 0.000000 Sm\n0.713869 0.000000 0.500000 Zn\n0.000000 0.713869 0.500000 Zn\n0.190494 0.000000 0.000000 Zn\n0.809506 0.809506 0.000000 Zn\n0.286131 0.286131 0.500000 Zn\n0.000000 0.190494 0.000000 Zn\n0.385761 0.000000 0.500000 Ge\n0.614239 0.614239 0.500000 Ge\n0.000000 0.385761 0.500000 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Zn",
"Ge"
],
"chemical_system": "Ge-Sm-Zn",
"density": 7.324766121447792,
"density_atomic": 0.053256689096788865,
"volume": 206.5468241934561,
"volume_molar": 11.307764080217874,
"formula_full": "Sm2 Zn6 Ge3",
"formula_reduced": "Sm2(Zn2Ge)3",
"formula_anonymous": "A2B3C6",
"energy": -35.36380012,
"energy_per_atom": -3.21489092,
"energy_above_hull": null,
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"energy_uncorrected": -35.36380012,
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"updated_at": "2021-11-28T01:37:13.010000Z",
"spacegroup": 189
},
{
"id": "mp-1097685",
"created_at": "2022-09-04T14:45:57.962550Z",
"structure_string": "Na1 Y1 In2\n1.0\n-6.202577 6.475940 8.950473\n6.202577 -6.475940 8.950473\n6.202577 6.475940 -8.950473\nNa Y In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Y\n0.000000 0.251564 0.251564 In\n0.000000 0.748436 0.748436 In\n",
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"elements": [
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],
"chemical_system": "In-Na-Y",
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"density_atomic": 0.0027814997962460025,
"volume": 1438.073087547417,
"volume_molar": 216.5069639094587,
"formula_full": "Na1 Y1 In2",
"formula_reduced": "NaYIn2",
"formula_anonymous": "ABC2",
"energy": -7.25419211,
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"updated_at": "2021-11-28T01:37:10.316000Z",
"spacegroup": 71
}
]
}