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{
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{
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{
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{
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"structure_string": "K8 Be4 F16\n1.0\n5.781450 0.000000 0.000000\n0.000000 7.403878 0.000000\n0.000000 0.000000 10.066512\nK Be F\n8 4 16\ndirect\n0.250000 0.990893 0.306609 K\n0.750000 0.009107 0.693391 K\n0.750000 0.509107 0.806609 K\n0.250000 0.490893 0.193391 K\n0.250000 0.160176 0.912144 K\n0.750000 0.839824 0.087856 K\n0.750000 0.339824 0.412144 K\n0.250000 0.660176 0.587856 K\n0.250000 0.231458 0.580812 Be\n0.750000 0.768542 0.419188 Be\n0.750000 0.268542 0.080812 Be\n0.250000 0.731458 0.919188 Be\n0.029373 0.303446 0.654435 F\n0.529373 0.696554 0.345565 F\n0.529373 0.196554 0.154435 F\n0.029373 0.803446 0.845565 F\n0.470627 0.803446 0.845565 F\n0.970627 0.196554 0.154435 F\n0.970627 0.696554 0.345565 F\n0.470627 0.303446 0.654435 F\n0.250000 0.521460 0.919554 F\n0.750000 0.478540 0.080446 F\n0.750000 0.978540 0.419554 F\n0.250000 0.021460 0.580446 F\n0.250000 0.810901 0.064904 F\n0.750000 0.189099 0.935096 F\n0.750000 0.689099 0.564904 F\n0.250000 0.310901 0.435096 F\n",
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{
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"structure_string": "K4 Li4 Ni4 O8\n1.0\n5.811931 -0.042706 0.118319\n0.899212 -2.008986 7.248126\n-1.939023 -6.341585 0.000544\nK Li Ni O\n4 4 4 8\ndirect\n0.696107 0.626097 0.767541 K\n0.696061 0.626113 0.267582 K\n0.303893 0.373903 0.232459 K\n0.303939 0.373887 0.732418 K\n0.368267 0.948544 0.854858 Li\n0.368369 0.948556 0.355045 Li\n0.631733 0.051456 0.145141 Li\n0.631631 0.051443 0.644956 Li\n0.922059 0.183971 0.934540 Ni\n0.077942 0.816030 0.065459 Ni\n0.922095 0.184287 0.434480 Ni\n0.077904 0.815712 0.565520 Ni\n0.268586 0.082098 0.046573 O\n0.268369 0.081958 0.546548 O\n0.731414 0.917901 0.953427 O\n0.731631 0.918043 0.453451 O\n0.223833 0.700769 0.880831 O\n0.223594 0.700629 0.380685 O\n0.776167 0.299231 0.119169 O\n0.776406 0.299372 0.619315 O\n",
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{
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"structure_string": "K1 Mg14 Sn1\n1.0\n6.515191 -0.039403 0.000000\n-3.291719 5.701424 0.000000\n0.000000 0.000000 10.637868\nK Mg Sn\n1 14 1\ndirect\n0.169000 0.834499 0.125000 K\n0.164262 0.332131 0.625000 Mg\n0.168397 0.834198 0.625000 Mg\n0.667364 0.340423 0.125000 Mg\n0.668667 0.330772 0.625000 Mg\n0.667364 0.826939 0.125000 Mg\n0.668667 0.837894 0.625000 Mg\n0.334094 0.173605 0.387106 Mg\n0.334094 0.173605 0.862894 Mg\n0.334094 0.660490 0.387106 Mg\n0.334094 0.660490 0.862894 Mg\n0.831754 0.165878 0.371188 Mg\n0.831754 0.165878 0.878812 Mg\n0.823498 0.661750 0.389576 Mg\n0.823498 0.661750 0.860424 Mg\n0.179398 0.339699 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Sn"
],
"chemical_system": "K-Mg-Sn",
"density": 2.100393790633483,
"density_atomic": 0.0406325417124046,
"volume": 393.7730529693987,
"volume_molar": 14.820979702979093,
"formula_full": "K1 Mg14 Sn1",
"formula_reduced": "KMg14Sn",
"formula_anonymous": "ABC14",
"energy": -26.73917694,
"energy_per_atom": -1.67119855875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.73917694,
"band_gap": 0.0,
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"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.206000Z",
"spacegroup": 38
},
{
"id": "mp-1077744",
"created_at": "2022-09-04T14:40:25.498316Z",
"structure_string": "Sm2 Cu2 Pb2\n1.0\n2.309405 -4.000006 0.000000\n2.309405 4.000006 0.000000\n0.000000 0.000000 7.713185\nSm Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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"elements": [
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],
"chemical_system": "Cu-Pb-Sm",
"density": 9.813999563313596,
"density_atomic": 0.042104330127766265,
"volume": 142.50315779381606,
"volume_molar": 14.302901249647523,
"formula_full": "Sm2 Cu2 Pb2",
"formula_reduced": "SmCuPb",
"formula_anonymous": "ABC",
"energy": -27.24857214,
"energy_per_atom": -4.54142869,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -27.24857214,
"band_gap": 0.0,
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"total_magnetization": 6.55e-05,
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"updated_at": "2021-11-28T01:34:54.618000Z",
"spacegroup": 194
},
{
"id": "mp-757300",
"created_at": "2022-09-04T14:40:25.496222Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.287751 0.000000 0.000687\n0.000000 14.291663 0.000014\n0.000760 0.000004 4.765610\nLi Ni P O\n4 4 4 16\ndirect\n0.999999 0.248233 0.750003 Li\n0.999998 0.751768 0.249998 Li\n0.499999 0.251753 0.249997 Li\n0.499998 0.748247 0.750005 Li\n0.500001 0.436919 0.749999 Ni\n0.500000 0.563078 0.250010 Ni\n0.000022 0.063297 0.249996 Ni\n0.000021 0.936701 0.749970 Ni\n0.999996 0.389863 0.249998 P\n0.999995 0.610137 0.750002 P\n0.499998 0.889900 0.249991 P\n0.500001 0.110102 0.750013 P\n0.185554 0.329767 0.466697 O\n0.185548 0.670229 0.966697 O\n0.314374 0.170193 0.966779 O\n0.314375 0.829805 0.466775 O\n0.685618 0.170201 0.533232 O\n0.685625 0.829805 0.033230 O\n0.814440 0.329771 0.033304 O\n0.814439 0.670231 0.533301 O\n0.259196 0.049272 0.588959 O\n0.259194 0.950728 0.088953 O\n0.240727 0.450690 0.088968 O\n0.240723 0.549310 0.588968 O\n0.759267 0.549309 0.911039 O\n0.759270 0.450689 0.411037 O\n0.740813 0.049272 0.911039 O\n0.740807 0.950731 0.411038 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.652913597494682,
"density_atomic": 0.09587982225122897,
"volume": 292.03224768849736,
"volume_molar": 6.2809260787118415,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.92545612,
"energy_per_atom": -6.997337718571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -174.76945612,
"band_gap": 3.0633,
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"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.082000Z",
"spacegroup": 60
}
]
}