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{
"id": "mp-1175107",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.905356 0.000000 0.000000\n0.000000 5.149102 0.000000\n0.000000 0.013285 14.559856\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.826949 0.175438 Li\n0.500000 0.508518 0.494707 Li\n0.500000 0.166220 0.828502 Li\n0.000000 0.305302 0.186514 Li\n0.000000 0.023911 0.489520 Li\n0.000000 0.665684 0.827264 Li\n0.500000 0.165118 0.334504 Li\n0.000000 0.997405 0.999958 Mn\n0.000000 0.667265 0.333955 Mn\n0.000000 0.335719 0.665405 Co\n0.500000 0.496876 0.000368 Co\n0.500000 0.836516 0.665236 Co\n0.500000 0.136457 0.075026 O\n0.500000 0.817875 0.406222 O\n0.500000 0.495186 0.744799 O\n0.000000 0.675995 0.069569 O\n0.000000 0.365045 0.411341 O\n0.000000 0.995632 0.743691 O\n0.500000 0.512946 0.258926 O\n0.500000 0.178531 0.590378 O\n0.500000 0.858904 0.923940 O\n0.000000 0.969410 0.255240 O\n0.000000 0.679248 0.591933 O\n0.000000 0.319291 0.927565 O\n",
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{
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"structure_string": "Li40 Fe8 S32\n1.0\n11.149858 0.000000 0.000000\n0.000000 11.426164 0.000000\n0.000000 0.000000 11.457110\nLi Fe S\n40 8 32\ndirect\n0.857170 0.383161 0.113805 Li\n0.357170 0.116839 0.113805 Li\n0.151113 0.884673 0.115981 Li\n0.651113 0.615327 0.115981 Li\n0.627773 0.146145 0.118395 Li\n0.127773 0.353855 0.118395 Li\n0.895799 0.121307 0.141498 Li\n0.395799 0.378693 0.141498 Li\n0.610812 0.876462 0.150035 Li\n0.110812 0.623538 0.150035 Li\n0.110812 0.123538 0.349965 Li\n0.610812 0.376462 0.349965 Li\n0.395799 0.878693 0.358502 Li\n0.895799 0.621307 0.358502 Li\n0.627773 0.646145 0.381605 Li\n0.127773 0.853855 0.381605 Li\n0.151113 0.384673 0.384019 Li\n0.651113 0.115327 0.384019 Li\n0.357170 0.616839 0.386195 Li\n0.857170 0.883161 0.386195 Li\n0.642830 0.383161 0.613805 Li\n0.142830 0.116839 0.613805 Li\n0.348887 0.884673 0.615981 Li\n0.848887 0.615327 0.615981 Li\n0.372227 0.353855 0.618395 Li\n0.872227 0.146145 0.618395 Li\n0.104201 0.378693 0.641498 Li\n0.604201 0.121307 0.641498 Li\n0.889188 0.876462 0.650035 Li\n0.389188 0.623538 0.650035 Li\n0.889188 0.376462 0.849965 Li\n0.389188 0.123538 0.849965 Li\n0.604201 0.621307 0.858502 Li\n0.104201 0.878693 0.858502 Li\n0.372227 0.853855 0.881605 Li\n0.872227 0.646145 0.881605 Li\n0.348887 0.384673 0.884019 Li\n0.848887 0.115327 0.884019 Li\n0.642830 0.883161 0.886195 Li\n0.142830 0.616839 0.886195 Li\n0.882023 0.860641 0.125211 Fe\n0.382023 0.639359 0.125211 Fe\n0.882023 0.360641 0.374789 Fe\n0.382023 0.139359 0.374789 Fe\n0.617977 0.860641 0.625211 Fe\n0.117977 0.639359 0.625211 Fe\n0.617977 0.360641 0.874789 Fe\n0.117977 0.139359 0.874789 Fe\n0.507754 0.745770 0.008579 S\n0.007754 0.754230 0.008579 S\n0.757134 0.990135 0.030926 S\n0.257134 0.509865 0.030926 S\n0.000361 0.969908 0.247490 S\n0.500361 0.530092 0.247490 S\n0.762562 0.750436 0.244357 S\n0.262562 0.749564 0.244357 S\n0.762562 0.250436 0.255643 S\n0.262562 0.249564 0.255643 S\n0.000361 0.469908 0.252510 S\n0.500361 0.030092 0.252510 S\n0.757134 0.490135 0.469074 S\n0.257134 0.009865 0.469074 S\n0.507754 0.245770 0.491421 S\n0.007754 0.254230 0.491421 S\n0.992246 0.745770 0.508579 S\n0.492246 0.754230 0.508579 S\n0.742866 0.990135 0.530926 S\n0.242866 0.509865 0.530926 S\n0.999639 0.530092 0.747490 S\n0.499639 0.969908 0.747490 S\n0.737438 0.750436 0.744357 S\n0.237438 0.749564 0.744357 S\n0.737438 0.250436 0.755643 S\n0.237438 0.249564 0.755643 S\n0.999639 0.030092 0.752510 S\n0.499639 0.469908 0.752510 S\n0.242866 0.009865 0.969074 S\n0.742866 0.490135 0.969074 S\n0.992246 0.245770 0.991421 S\n0.492246 0.254230 0.991421 S\n",
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{
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"structure_string": "Hf12 Re12 Si24\n1.0\n8.092097 0.000000 0.000000\n0.000000 9.186418 0.000000\n0.000000 0.000000 10.083027\nHf Re Si\n12 12 24\ndirect\n0.000000 0.169824 0.821209 Hf\n0.247809 0.674920 0.950881 Hf\n0.752191 0.825080 0.450881 Hf\n0.752191 0.174920 0.549119 Hf\n0.752191 0.674920 0.950881 Hf\n0.752191 0.325080 0.049119 Hf\n0.247809 0.174920 0.549119 Hf\n0.247809 0.825080 0.450881 Hf\n0.000000 0.330176 0.321209 Hf\n0.000000 0.669824 0.678791 Hf\n0.000000 0.830176 0.178791 Hf\n0.247809 0.325080 0.049119 Hf\n0.249214 0.085174 0.262127 Re\n0.249214 0.914826 0.737873 Re\n0.750786 0.585174 0.237873 Re\n0.750786 0.414826 0.762127 Re\n0.750786 0.914826 0.737873 Re\n0.750786 0.085174 0.262127 Re\n0.249214 0.414826 0.762127 Re\n0.249214 0.585174 0.237873 Re\n0.244414 0.000000 0.000000 Re\n0.755586 0.500000 0.500000 Re\n0.755586 0.000000 0.000000 Re\n0.244414 0.500000 0.500000 Re\n0.000000 0.368179 0.601628 Si\n0.000000 0.631821 0.398372 Si\n0.000000 0.868179 0.898372 Si\n0.000000 0.131821 0.101628 Si\n0.000000 0.465572 0.886366 Si\n0.000000 0.534428 0.113634 Si\n0.000000 0.965572 0.613634 Si\n0.000000 0.034428 0.386366 Si\n0.500000 0.375477 0.596092 Si\n0.500000 0.624523 0.403908 Si\n0.500000 0.875477 0.903908 Si\n0.500000 0.124523 0.096092 Si\n0.500000 0.461998 0.886308 Si\n0.500000 0.538002 0.113692 Si\n0.500000 0.961998 0.613692 Si\n0.500000 0.038002 0.386308 Si\n0.353983 0.833868 0.180825 Si\n0.353983 0.333868 0.319175 Si\n0.646017 0.333868 0.319175 Si\n0.646017 0.666132 0.680825 Si\n0.646017 0.166132 0.819175 Si\n0.646017 0.833868 0.180825 Si\n0.353983 0.666132 0.680825 Si\n0.353983 0.166132 0.819175 Si\n",
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{
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{
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"structure_string": "Sr2 Mn3 As2 O2\n1.0\n4.148840 0.000000 -0.892710\n-0.192085 4.144391 -0.892710\n0.008685 0.009097 10.127515\nSr Mn As O\n2 3 2 2\ndirect\n0.584582 0.584582 0.169163 Sr\n0.415418 0.415419 0.830837 Sr\n0.000000 0.000000 0.000000 Mn\n0.750000 0.249999 0.500000 Mn\n0.249999 0.749999 0.500000 Mn\n0.165040 0.165041 0.330081 As\n0.834960 0.834960 0.669919 As\n0.000001 0.500000 0.000000 O\n0.499999 0.000000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Sr",
"density": 4.974791117402809,
"density_atomic": 0.0516635424668464,
"volume": 174.20408222636866,
"volume_molar": 11.65646115704229,
"formula_full": "Sr2 Mn3 As2 O2",
"formula_reduced": "Sr2Mn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
"energy": -62.86472358,
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"energy_above_hull": null,
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"energy_uncorrected": -56.48672358,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.392000Z",
"spacegroup": 139
},
{
"id": "mp-706325",
"created_at": "2022-09-04T14:41:56.709702Z",
"structure_string": "Ca2 Dy2 Mn2 Sn2 O12\n1.0\n5.828487 0.000000 0.000000\n0.000000 5.461142 0.000000\n0.000000 5.409392 7.712215\nCa Dy Mn Sn O\n2 2 2 2 12\ndirect\n0.808587 0.235889 0.251444 Ca\n0.191413 0.235889 0.751444 Ca\n0.327005 0.773483 0.247474 Dy\n0.672995 0.773483 0.747474 Dy\n0.753873 0.503295 0.500184 Mn\n0.246127 0.503295 0.000184 Mn\n0.239433 0.001296 0.500446 Sn\n0.760567 0.001296 0.000446 Sn\n0.792205 0.382480 0.741827 O\n0.070370 0.136988 0.054880 O\n0.072250 0.752669 0.436818 O\n0.552162 0.843788 0.449105 O\n0.557282 0.233179 0.058576 O\n0.293155 0.636932 0.759245 O\n0.207795 0.382480 0.241827 O\n0.927750 0.752669 0.936818 O\n0.929630 0.136988 0.554880 O\n0.442718 0.233179 0.558576 O\n0.447838 0.843788 0.949105 O\n0.706845 0.636932 0.259245 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Dy",
"Mn",
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"O"
],
"chemical_system": "Ca-Dy-Mn-O-Sn",
"density": 6.388623417580638,
"density_atomic": 0.08147259814513555,
"volume": 245.48130850536933,
"volume_molar": 7.391614968841596,
"formula_full": "Ca2 Dy2 Mn2 Sn2 O12",
"formula_reduced": "CaDyMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -155.29438469000002,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -143.71438469,
"band_gap": 0.6250999999999998,
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"updated_at": "2021-11-28T01:35:33.659000Z",
"spacegroup": 7
},
{
"id": "mp-40373",
"created_at": "2022-09-04T14:41:55.635984Z",
"structure_string": "In14 Ga3 Pt2 O8 F15\n1.0\n15.644651 -3.614470 0.000000\n15.644651 3.614470 0.000000\n14.809580 0.000000 6.204501\nIn Ga Pt O F\n14 3 2 8 15\ndirect\n0.149601 0.149601 0.149601 In\n0.702012 0.193344 0.193887 In\n0.193887 0.702012 0.193344 In\n0.193344 0.193887 0.702012 In\n0.609076 0.586859 0.091340 In\n0.091340 0.609076 0.586859 In\n0.586859 0.091340 0.609076 In\n0.908660 0.390924 0.413141 In\n0.413141 0.908660 0.390924 In\n0.390924 0.413141 0.908660 In\n0.806656 0.806113 0.297988 In\n0.806113 0.297988 0.806656 In\n0.297988 0.806656 0.806113 In\n0.850399 0.850399 0.850399 In\n0.300176 0.300176 0.300176 Ga\n0.500000 0.500000 0.500000 Ga\n0.699824 0.699824 0.699824 Ga\n0.396409 0.396409 0.396409 Pt\n0.603591 0.603591 0.603591 Pt\n0.259416 0.259416 0.259416 O\n0.596858 0.172617 0.172680 O\n0.172680 0.596858 0.172617 O\n0.172617 0.172680 0.596858 O\n0.827383 0.827320 0.403142 O\n0.403142 0.827383 0.827320 O\n0.827320 0.403142 0.827383 O\n0.740584 0.740584 0.740584 O\n0.000000 0.000000 0.000000 F\n0.054124 0.054124 0.054124 F\n0.543792 0.069740 0.045971 F\n0.045971 0.543792 0.069740 F\n0.069740 0.045971 0.543792 F\n0.632464 0.571406 0.225612 F\n0.225612 0.632464 0.571406 F\n0.571406 0.225612 0.632464 F\n0.428594 0.774388 0.367536 F\n0.774388 0.367536 0.428594 F\n0.367536 0.428594 0.774388 F\n0.930260 0.954029 0.456208 F\n0.456208 0.930260 0.954029 F\n0.954029 0.456208 0.930260 F\n0.945876 0.945876 0.945876 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"Ga",
"Pt",
"O",
"F"
],
"chemical_system": "F-Ga-In-O-Pt",
"density": 6.199594538068987,
"density_atomic": 0.059855206299602996,
"volume": 701.6933462691711,
"volume_molar": 10.061181194258022,
"formula_full": "In14 Ga3 Pt2 O8 F15",
"formula_reduced": "In14Ga3Pt2O8F15",
"formula_anonymous": "A2B3C8D14E15",
"energy": -218.58766582,
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"formation_energy": null,
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"energy_uncorrected": -206.16166582,
"band_gap": 1.9925,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.327000Z",
"spacegroup": 148
}
]
}