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{
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{
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{
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"formula_full": "Sr6 Ti2 Si8 O30",
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{
"id": "mp-1516793",
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"structure_string": "Ba1 Ca1 Nd1 Mn1 O6\n1.0\n0.000000 -4.106420 -4.106420\n4.106420 -0.000000 -4.106420\n4.106420 -4.106420 -0.000000\nBa Ca Nd Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Mn\n0.731222 0.268778 0.268778 O\n0.268778 0.731222 0.731222 O\n0.731222 0.268778 0.731222 O\n0.268778 0.731222 0.268778 O\n0.731222 0.731222 0.268778 O\n0.268778 0.268778 0.731222 O\n",
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{
"id": "mp-1214047",
"created_at": "2022-09-04T14:44:07.807855Z",
"structure_string": "Ce16 Cd4 Ni4\n1.0\n0.000000 6.814117 6.814117\n6.814117 0.000000 6.814117\n6.814117 6.814117 0.000000\nCe Cd Ni\n16 4 4\ndirect\n0.599127 0.599127 0.599127 Ce\n0.599127 0.599127 0.202618 Ce\n0.599127 0.202618 0.599127 Ce\n0.202618 0.599127 0.599127 Ce\n0.057193 0.442807 0.442807 Ce\n0.442807 0.057193 0.057193 Ce\n0.442807 0.057193 0.442807 Ce\n0.057193 0.442807 0.057193 Ce\n0.442807 0.442807 0.057193 Ce\n0.057193 0.057193 0.442807 Ce\n0.186728 0.813272 0.813272 Ce\n0.813272 0.186728 0.186728 Ce\n0.813272 0.186728 0.813272 Ce\n0.186728 0.813272 0.186728 Ce\n0.813272 0.813272 0.186728 Ce\n0.186728 0.186728 0.813272 Ce\n0.829379 0.829379 0.829379 Cd\n0.829379 0.829379 0.511864 Cd\n0.829379 0.511864 0.829379 Cd\n0.511864 0.829379 0.829379 Cd\n0.390952 0.390952 0.390952 Ni\n0.390952 0.390952 0.827145 Ni\n0.390952 0.827145 0.390952 Ni\n0.827145 0.390952 0.390952 Ni\n",
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{
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"structure_string": "V4 O6 F2\n1.0\n-3.013615 3.205535 3.452554\n3.013615 -3.205535 3.452554\n3.013615 3.205535 -3.452554\nV O F\n4 6 2\ndirect\n0.454500 0.704500 0.750000 V\n0.545500 0.295500 0.250000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.194861 0.444861 0.750000 O\n0.692185 0.000000 0.192185 O\n0.692185 0.500000 0.692185 O\n0.307815 0.500000 0.307815 O\n0.307815 0.000000 0.807815 O\n0.805139 0.555139 0.250000 O\n0.201476 0.951476 0.250000 F\n0.798524 0.048524 0.750000 F\n",
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{
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"structure_string": "Fe8 O8 F8\n1.0\n3.377167 3.379957 0.000000\n-3.377167 3.379957 0.000000\n0.000000 0.001074 12.217371\nFe O F\n8 8 8\ndirect\n0.037229 0.035111 0.874964 Fe\n0.964889 0.962771 0.125036 Fe\n0.056964 0.018216 0.374840 Fe\n0.981784 0.943036 0.625160 Fe\n0.538439 0.461561 0.000000 Fe\n0.480506 0.519494 0.500000 Fe\n0.470750 0.528323 0.751015 Fe\n0.471677 0.529250 0.248985 Fe\n0.187083 0.816288 0.246869 O\n0.191518 0.808482 0.500000 O\n0.183712 0.812917 0.753131 O\n0.683806 0.675669 0.124640 O\n0.677686 0.680217 0.625710 O\n0.324331 0.316194 0.875360 O\n0.319783 0.322314 0.374290 O\n0.822912 0.177088 0.000000 O\n0.205202 0.794798 0.000000 F\n0.707045 0.699362 0.875302 F\n0.699567 0.712138 0.374595 F\n0.300638 0.292955 0.124698 F\n0.287862 0.300433 0.625405 F\n0.801290 0.198759 0.251700 F\n0.804083 0.195917 0.500000 F\n0.801241 0.198710 0.748300 F\n",
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{
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"created_at": "2022-09-04T14:43:55.758269Z",
"structure_string": "Co4 Mo4 O16\n1.0\n4.492915 4.880154 0.000000\n-4.492915 4.880154 0.000000\n0.000000 3.168131 7.145267\nCo Mo O\n4 4 16\ndirect\n0.309533 0.309533 0.841124 Co\n0.690467 0.690467 0.158876 Co\n0.688507 0.311493 0.500000 Co\n0.311493 0.688507 0.500000 Co\n0.715687 0.715687 0.641589 Mo\n0.284313 0.284313 0.358411 Mo\n0.284626 0.715374 0.000000 Mo\n0.715374 0.284626 0.000000 Mo\n0.683701 0.991619 0.581439 O\n0.647800 0.346561 0.237968 O\n0.991246 0.319582 0.923625 O\n0.651533 0.651533 0.914796 O\n0.346561 0.647800 0.237968 O\n0.350381 0.350381 0.559444 O\n0.991619 0.683701 0.581439 O\n0.352200 0.653439 0.762032 O\n0.319582 0.991246 0.923625 O\n0.649619 0.649619 0.440556 O\n0.653439 0.352200 0.762032 O\n0.348467 0.348467 0.085204 O\n0.316299 0.008381 0.418561 O\n0.680418 0.008754 0.076375 O\n0.008381 0.316299 0.418561 O\n0.008754 0.680418 0.076375 O\n",
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"formula_full": "Co4 Mo4 O16",
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},
{
"id": "mp-777571",
"created_at": "2022-09-04T14:44:02.361511Z",
"structure_string": "Mn6 O7 F5\n1.0\n3.255507 4.534209 0.000000\n-3.255507 4.534209 0.000000\n0.000000 2.705484 6.812432\nMn O F\n6 7 5\ndirect\n0.301641 0.301641 0.172906 Mn\n0.662334 0.662334 0.326839 Mn\n0.351826 0.351826 0.682624 Mn\n0.685492 0.685492 0.819497 Mn\n0.002497 0.002497 0.505320 Mn\n0.994557 0.994557 0.999404 Mn\n0.965205 0.352800 0.334527 O\n0.649783 0.044701 0.667190 O\n0.770757 0.770757 0.033126 O\n0.217030 0.217030 0.976624 O\n0.577660 0.577660 0.621137 O\n0.044701 0.649783 0.667190 O\n0.352800 0.965205 0.334527 O\n0.119282 0.119282 0.705264 F\n0.422207 0.422207 0.359972 F\n0.898744 0.898744 0.292244 F\n0.676722 0.306761 0.000805 F\n0.306761 0.676722 0.000805 F\n",
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{
"id": "mp-1175187",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n-5.012278 0.000000 0.000000\n2.389611 4.414104 0.000000\n-0.635786 -1.710524 -9.675989\nLi Mn Co O\n7 4 1 12\ndirect\n0.996479 0.247826 0.754247 Li\n0.340626 0.428572 0.247833 Li\n0.665054 0.589677 0.751586 Li\n0.339275 0.915807 0.751607 Li\n0.661102 0.074090 0.245653 Li\n0.000037 0.745954 0.248744 Li\n0.333234 0.666676 0.000080 Li\n0.001001 0.998947 0.999683 Mn\n0.665918 0.334200 0.999902 Mn\n0.335893 0.163068 0.499931 Mn\n0.997155 0.503295 0.500301 Mn\n0.666450 0.833255 0.499980 Co\n0.687935 0.984397 0.887680 O\n0.991629 0.122161 0.394216 O\n0.324579 0.266043 0.888819 O\n0.969868 0.620621 0.888925 O\n0.358843 0.813790 0.379405 O\n0.688051 0.487140 0.382322 O\n0.342382 0.546209 0.608699 O\n0.697456 0.711915 0.110235 O\n0.974371 0.850542 0.617792 O\n0.643152 0.179532 0.617247 O\n0.978233 0.347834 0.113569 O\n0.341278 0.068449 0.111542 O\n",
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{
"id": "mp-1239264",
"created_at": "2022-09-04T14:43:55.811295Z",
"structure_string": "Nb1 Cr3 Ag2 S8\n1.0\n6.191754 -3.683755 0.000000\n6.191754 3.683755 0.000000\n4.000122 0.000000 5.992236\nNb Cr Ag S\n1 3 2 8\ndirect\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.125603 0.125603 0.125603 Ag\n0.874397 0.874397 0.874397 Ag\n0.259010 0.711914 0.259010 S\n0.740990 0.740990 0.288086 S\n0.288086 0.740990 0.740990 S\n0.733206 0.733206 0.733206 S\n0.711914 0.259010 0.259010 S\n0.266794 0.266794 0.266794 S\n0.740990 0.288086 0.740990 S\n0.259010 0.259010 0.711914 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 4.380785802059438,
"density_atomic": 0.051215887034294874,
"volume": 273.35268040218466,
"volume_molar": 11.758345132180354,
"formula_full": "Nb1 Cr3 Ag2 S8",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -90.29432363,
"energy_per_atom": -6.449594544999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.27032363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9994214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.335000Z",
"spacegroup": 166
},
{
"id": "mp-1006367",
"created_at": "2022-09-04T14:44:04.689913Z",
"structure_string": "Ce8 Hf4 Se20\n1.0\n7.707539 0.000000 0.000000\n0.000000 8.449925 0.000000\n0.000000 0.000000 11.971076\nCe Hf Se\n8 4 20\ndirect\n0.551908 0.501467 0.673709 Ce\n0.051908 0.498533 0.826291 Ce\n0.948092 0.998533 0.173709 Ce\n0.448092 0.001467 0.326291 Ce\n0.448092 0.498533 0.326291 Ce\n0.948092 0.501467 0.173709 Ce\n0.051908 0.001467 0.826291 Ce\n0.551908 0.998533 0.673709 Ce\n0.075331 0.250000 0.509105 Hf\n0.575331 0.750000 0.990895 Hf\n0.424669 0.250000 0.009105 Hf\n0.924669 0.750000 0.490895 Hf\n0.334795 0.250000 0.791037 Se\n0.834795 0.750000 0.708963 Se\n0.165205 0.250000 0.291037 Se\n0.665205 0.750000 0.208963 Se\n0.054811 0.250000 0.005723 Se\n0.554811 0.750000 0.494277 Se\n0.445189 0.250000 0.505723 Se\n0.945189 0.750000 0.994277 Se\n0.853330 0.250000 0.689810 Se\n0.353330 0.750000 0.810190 Se\n0.646670 0.250000 0.189810 Se\n0.146670 0.750000 0.310190 Se\n0.676370 0.462300 0.922975 Se\n0.176370 0.537700 0.577025 Se\n0.823630 0.037700 0.422975 Se\n0.323630 0.962300 0.077025 Se\n0.323630 0.537700 0.077025 Se\n0.823630 0.462300 0.422975 Se\n0.176370 0.962300 0.577025 Se\n0.676370 0.037700 0.922975 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"Hf",
"Se"
],
"chemical_system": "Ce-Hf-Se",
"density": 7.27146696480004,
"density_atomic": 0.04104386071721514,
"volume": 779.6537518844602,
"volume_molar": 14.672451993469796,
"formula_full": "Ce8 Hf4 Se20",
"formula_reduced": "Ce2HfSe5",
"formula_anonymous": "AB2C5",
"energy": -219.33850823,
"energy_per_atom": -6.8543283821875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.89850823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.339000Z",
"spacegroup": 62
}
]
}