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{
"id": "mp-1218189",
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"structure_string": "Sr4 La4 Cr4 O16\n1.0\n-3.924123 -3.924069 0.000073\n0.000011 3.923825 12.470895\n-3.924113 3.924058 -0.000077\nSr La Cr O\n4 4 4 16\ndirect\n0.320883 0.642059 0.679123 Sr\n0.070827 0.142068 0.429174 Sr\n0.820888 0.642066 0.179115 Sr\n0.570830 0.142073 0.929169 Sr\n0.929651 0.859059 0.570350 La\n0.679637 0.359051 0.320362 La\n0.429657 0.859066 0.070344 La\n0.179632 0.359046 0.820365 La\n0.501190 0.002339 0.498821 Cr\n0.251175 0.502348 0.248813 Cr\n0.751165 0.502348 0.748826 Cr\n0.001197 0.002351 0.998816 Cr\n0.418159 0.836229 0.581837 O\n0.168193 0.336386 0.331812 O\n0.918162 0.836232 0.081836 O\n0.668196 0.336388 0.831807 O\n0.835299 0.670756 0.664701 O\n0.585750 0.171073 0.414252 O\n0.335299 0.670757 0.164702 O\n0.085747 0.171071 0.914254 O\n0.247259 0.994685 0.752750 O\n0.997368 0.494629 0.502623 O\n0.747249 0.994684 0.252757 O\n0.497362 0.494627 0.002631 O\n0.247244 0.994681 0.252758 O\n0.997381 0.494621 0.002632 O\n0.747234 0.994679 0.752749 O\n0.497368 0.494621 0.502623 O\n",
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{
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"created_at": "2022-09-04T14:40:59.913527Z",
"structure_string": "Ba2 Sb2 Cl2 O4\n1.0\n2.976272 -6.558369 0.000000\n2.976272 6.558369 0.000000\n0.000000 0.000000 5.599245\nBa Sb Cl O\n2 2 2 4\ndirect\n0.372184 0.627816 0.250000 Ba\n0.627816 0.372184 0.750000 Ba\n0.068539 0.931461 0.250000 Sb\n0.931461 0.068539 0.750000 Sb\n0.253023 0.746977 0.750000 Cl\n0.746977 0.253023 0.250000 Cl\n0.216949 0.216949 0.500000 O\n0.783051 0.783051 0.000000 O\n0.216949 0.216949 0.000000 O\n0.783051 0.783051 0.500000 O\n",
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"volume": 218.58881379819084,
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"updated_at": "2021-11-28T01:35:24.136000Z",
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},
{
"id": "mp-1206128",
"created_at": "2022-09-04T14:40:24.676654Z",
"structure_string": "Th2 N2 O1\n1.0\n1.977311 -3.424803 0.000000\n1.977311 3.424803 0.000000\n0.000000 0.000000 6.000536\nTh N O\n2 2 1\ndirect\n0.333333 0.666667 0.253547 Th\n0.666667 0.333333 0.746453 Th\n0.333333 0.666667 0.650851 N\n0.666667 0.333333 0.349149 N\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Th2 N2 O1",
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},
{
"id": "mp-772093",
"created_at": "2022-09-04T14:42:06.730248Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000023 5.700603 0.000003\n5.858864 0.000023 -0.000022\n0.000031 -0.000004 -8.067933\nLi Fe P O\n4 4 4 16\ndirect\n0.000008 0.999953 0.999989 Li\n0.500015 0.500005 0.499983 Li\n0.500004 0.999951 0.999990 Li\n0.999993 0.500002 0.499990 Li\n0.750016 0.750058 0.749866 Fe\n0.249858 0.750161 0.250108 Fe\n0.250053 0.250040 0.250150 Fe\n0.750001 0.250084 0.750028 Fe\n0.750005 0.499973 0.121036 P\n0.249999 0.999997 0.621039 P\n0.750000 0.000002 0.378964 P\n0.250003 0.499964 0.878967 P\n0.750003 0.779487 0.486758 O\n0.250008 0.279479 0.986788 O\n0.750006 0.279489 0.013220 O\n0.250003 0.779501 0.513230 O\n0.750003 0.220490 0.486801 O\n0.250006 0.720478 0.986761 O\n0.750007 0.720468 0.013221 O\n0.250004 0.220482 0.513196 O\n0.973004 0.499975 0.237259 O\n0.472998 0.000003 0.737258 O\n0.527000 0.499984 0.237261 O\n0.027003 0.000009 0.737258 O\n0.527019 0.000005 0.262721 O\n0.027021 0.499976 0.762719 O\n0.972975 0.000010 0.262722 O\n0.472987 0.499975 0.762719 O\n",
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{
"id": "mp-1651026",
"created_at": "2022-09-04T14:46:56.341829Z",
"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n0.001992 -0.002604 4.807162\n5.720991 -0.665926 -0.006334\n-0.962673 8.345631 0.004193\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.084281 0.120315 0.422868 Li\n0.584660 0.381829 0.577239 Li\n0.508388 0.505851 0.026526 Fe\n0.007615 0.993728 0.973400 Fe\n0.588251 0.063167 0.217691 P\n0.088751 0.436808 0.782595 P\n0.633015 0.092757 0.771223 H\n0.131578 0.406238 0.227415 H\n0.037225 0.658198 0.206288 H\n0.535753 0.842104 0.793932 H\n0.266654 0.065865 0.207010 O\n0.767108 0.433625 0.793172 O\n0.687444 0.134899 0.395782 O\n0.187816 0.366256 0.604482 O\n0.700059 0.931399 0.770594 O\n0.200401 0.567544 0.229332 O\n0.716730 0.234145 0.114710 O\n0.217103 0.265243 0.885030 O\n0.214390 0.687774 0.868196 O\n0.713975 0.812253 0.132513 O\n",
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{
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"created_at": "2022-09-04T14:46:42.566942Z",
"structure_string": "Ce1 Be1 O3\n1.0\n3.600447 0.000000 0.000000\n0.000000 3.600447 0.000000\n0.000000 0.000000 3.600447\nCe Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "La4 Fe2 Se4 O4\n1.0\n0.000145 -3.995932 0.000054\n4.955035 1.997828 -3.004812\n4.920030 -1.998313 11.437611\nLa Fe Se O\n4 2 4 4\ndirect\n0.820996 0.014113 0.372127 La\n0.320994 0.514119 0.872134 La\n0.679008 0.485881 0.127866 La\n0.179004 0.985886 0.627873 La\n0.499999 0.500000 0.500000 Fe\n0.999999 0.000001 0.000000 Fe\n0.100639 0.543173 0.341931 Se\n0.600640 0.043173 0.841934 Se\n0.399360 0.956826 0.158066 Se\n0.899361 0.456827 0.658069 Se\n0.344685 0.148809 0.459441 O\n0.844690 0.648825 0.959450 O\n0.155310 0.351176 0.040551 O\n0.655315 0.851191 0.540559 O\n",
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"elements": [
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"Fe",
"Se",
"O"
],
"chemical_system": "Fe-La-O-Se",
"density": 6.089611783404191,
"density_atomic": 0.04902977088287633,
"volume": 285.5407999650577,
"volume_molar": 12.282620643661291,
"formula_full": "La4 Fe2 Se4 O4",
"formula_reduced": "La2Fe(SeO)2",
"formula_anonymous": "AB2C2D2",
"energy": -106.87855976,
"energy_per_atom": -7.63418284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -97.73055976,
"band_gap": 1.1414,
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"is_magnetic": true,
"total_magnetization": 4.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.494000Z",
"spacegroup": 12
},
{
"id": "mp-1223339",
"created_at": "2022-09-04T14:40:39.411225Z",
"structure_string": "La2 Ga5 Cu3\n1.0\n4.325791 0.000000 0.000000\n0.000000 4.325791 0.000000\n0.000000 0.000000 10.227631\nLa Ga Cu\n2 5 3\ndirect\n0.500000 0.000000 0.746923 La\n0.000000 0.500000 0.253077 La\n0.000000 0.500000 0.868005 Ga\n0.500000 0.000000 0.380032 Ga\n0.500000 0.000000 0.131995 Ga\n0.000000 0.500000 0.619968 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ga",
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],
"chemical_system": "Cu-Ga-La",
"density": 7.089229321609953,
"density_atomic": 0.05225091303063503,
"volume": 191.38421550905605,
"volume_molar": 11.525426850377107,
"formula_full": "La2 Ga5 Cu3",
"formula_reduced": "La2Ga5Cu3",
"formula_anonymous": "A2B3C5",
"energy": -42.17235222,
"energy_per_atom": -4.217235222,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -42.17235222,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.651000Z",
"spacegroup": 115
},
{
"id": "mp-1217686",
"created_at": "2022-09-04T14:42:02.983857Z",
"structure_string": "Tb2 Al3 Co1\n1.0\n4.616329 -2.747286 0.000000\n4.616329 2.747286 0.000000\n2.981355 0.000000 4.468735\nTb Al Co\n2 3 1\ndirect\n0.626386 0.626386 0.626386 Tb\n0.373614 0.373614 0.373614 Tb\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Al",
"Co"
],
"chemical_system": "Al-Co-Tb",
"density": 6.70566477920279,
"density_atomic": 0.05293416020746877,
"volume": 113.34835532449662,
"volume_molar": 11.376662511310236,
"formula_full": "Tb2 Al3 Co1",
"formula_reduced": "Tb2Al3Co",
"formula_anonymous": "AB2C3",
"energy": -30.27192191,
"energy_per_atom": -5.045320318333333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -30.27192191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.847000Z",
"spacegroup": 166
}
]
}