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{
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{
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{
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"structure_string": "Fe6 O10 F2\n1.0\n3.206740 4.496818 0.000000\n-3.206740 4.496818 0.000000\n0.000000 2.972573 6.739314\nFe O F\n6 10 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.167755 0.167755 0.843957 Fe\n0.500000 0.500000 0.500000 Fe\n0.157566 0.157566 0.319184 Fe\n0.842434 0.842434 0.680816 Fe\n0.832245 0.832245 0.156043 Fe\n0.476104 0.861957 0.833086 O\n0.804643 0.195357 0.500000 O\n0.055634 0.055634 0.133216 O\n0.396911 0.396911 0.788446 O\n0.603089 0.603089 0.211554 O\n0.944366 0.944366 0.866784 O\n0.195357 0.804643 0.500000 O\n0.861957 0.476104 0.833086 O\n0.523896 0.138043 0.166914 O\n0.138043 0.523896 0.166914 O\n0.737112 0.737112 0.466747 F\n0.262888 0.262888 0.533253 F\n",
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{
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"created_at": "2022-09-04T14:46:27.873051Z",
"structure_string": "Li3 V4 Ni1 O12\n1.0\n5.389656 -0.004175 0.013020\n6.063319 8.880203 0.015714\n6.075507 6.038642 4.148897\nLi V Ni O\n3 4 1 12\ndirect\n0.287084 0.499087 0.287236 Li\n0.791198 0.001909 0.779936 Li\n0.781369 0.496371 0.791757 Li\n0.017661 0.001071 0.999940 V\n0.990088 0.491496 0.017127 V\n0.490865 0.993596 0.519112 V\n0.512783 0.502479 0.498476 V\n0.291711 0.002467 0.294150 Ni\n0.360491 0.304633 0.108511 O\n0.225854 0.117375 0.618222 O\n0.109523 0.309075 0.730970 O\n0.854643 0.181451 0.234276 O\n0.350673 0.810397 0.110471 O\n0.714679 0.385673 0.353865 O\n0.231726 0.631399 0.594015 O\n0.597791 0.189319 0.855528 O\n0.129387 0.824838 0.708529 O\n0.851762 0.689821 0.229278 O\n0.729730 0.876978 0.347799 O\n0.610582 0.690567 0.850399 O\n",
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{
"id": "mp-756455",
"created_at": "2022-09-04T14:40:43.580421Z",
"structure_string": "Ti6 V2 O16\n1.0\n2.975254 -5.153292 0.000000\n2.975254 5.153292 0.000000\n0.000000 0.000000 9.009152\nTi V O\n6 2 16\ndirect\n0.166806 0.833194 0.209305 Ti\n0.166806 0.333611 0.209305 Ti\n0.666389 0.833194 0.209305 Ti\n0.333611 0.166806 0.709305 Ti\n0.833194 0.666389 0.709305 Ti\n0.833194 0.166806 0.709305 Ti\n0.333333 0.666667 0.485407 V\n0.666667 0.333333 0.985407 V\n0.169731 0.830269 0.604525 O\n0.049564 0.524782 0.339414 O\n0.333333 0.666667 0.098054 O\n0.000000 0.000000 0.312368 O\n0.000000 0.000000 0.812368 O\n0.169731 0.339463 0.604525 O\n0.475218 0.950436 0.339414 O\n0.475218 0.524782 0.339414 O\n0.339463 0.169731 0.104525 O\n0.660537 0.830269 0.604525 O\n0.524782 0.475218 0.839414 O\n0.524782 0.049564 0.839414 O\n0.666667 0.333333 0.598054 O\n0.830269 0.660537 0.104525 O\n0.950436 0.475218 0.839414 O\n0.830269 0.169731 0.104525 O\n",
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{
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"created_at": "2022-09-04T14:43:34.280054Z",
"structure_string": "Li4 Cr6 Fe2 O16\n1.0\n5.171775 -0.055659 -0.012683\n0.771438 7.635579 0.022139\n2.555263 0.825664 7.115278\nLi Cr Fe O\n4 6 2 16\ndirect\n0.001474 0.001724 0.994809 Li\n0.996182 0.505470 0.500146 Li\n0.003982 0.243749 0.250123 Li\n0.997547 0.748063 0.756140 Li\n0.484686 0.814628 0.076791 Cr\n0.515139 0.435585 0.186799 Cr\n0.484704 0.314399 0.563023 Cr\n0.516599 0.186108 0.935103 Cr\n0.483852 0.563960 0.814491 Cr\n0.515267 0.935737 0.672510 Cr\n0.488067 0.060535 0.313996 Fe\n0.511590 0.689336 0.436810 Fe\n0.279288 0.035090 0.151843 O\n0.306435 0.395401 0.028203 O\n0.302350 0.642798 0.287323 O\n0.282633 0.276765 0.395788 O\n0.295127 0.895582 0.518929 O\n0.278199 0.536803 0.643845 O\n0.312331 0.144781 0.773033 O\n0.721107 0.213093 0.106293 O\n0.287784 0.785831 0.894150 O\n0.717134 0.473690 0.354179 O\n0.699001 0.107465 0.462429 O\n0.704391 0.854303 0.231339 O\n0.693447 0.354405 0.721736 O\n0.721459 0.715227 0.598145 O\n0.712402 0.964418 0.855315 O\n0.687824 0.605059 0.976708 O\n",
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{
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{
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"structure_string": "Er4 Al4 O12\n1.0\n5.176378 0.000000 0.000000\n0.000000 5.379656 0.000000\n0.000000 0.000000 7.409774\nEr Al O\n4 4 12\ndirect\n0.015467 0.940716 0.750000 Er\n0.484533 0.440716 0.750000 Er\n0.515467 0.559284 0.250000 Er\n0.984533 0.059284 0.250000 Er\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.093972 0.472679 0.250000 O\n0.203003 0.203916 0.549190 O\n0.203003 0.203916 0.950810 O\n0.296997 0.703916 0.950810 O\n0.296997 0.703916 0.549190 O\n0.406028 0.972679 0.250000 O\n0.593972 0.027321 0.750000 O\n0.703003 0.296084 0.049190 O\n0.703003 0.296084 0.450810 O\n0.796997 0.796084 0.049190 O\n0.796997 0.796084 0.450810 O\n0.906028 0.527321 0.750000 O\n",
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{
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{
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"structure_string": "Ga8 Hg4 O16\n1.0\n2.955476 0.000000 0.000000\n0.000000 9.804087 0.000000\n0.000000 0.000000 12.615969\nGa Hg O\n8 4 16\ndirect\n0.750000 0.122171 0.286262 Ga\n0.750000 0.108596 0.870900 Ga\n0.250000 0.391404 0.370900 Ga\n0.250000 0.377829 0.786262 Ga\n0.750000 0.622171 0.213738 Ga\n0.750000 0.608596 0.629100 Ga\n0.250000 0.891404 0.129100 Ga\n0.250000 0.877829 0.713738 Ga\n0.750000 0.154375 0.561568 Hg\n0.250000 0.345625 0.061568 Hg\n0.750000 0.654375 0.938432 Hg\n0.250000 0.845625 0.438432 Hg\n0.750000 0.009691 0.165917 O\n0.750000 0.961475 0.629622 O\n0.250000 0.251443 0.260364 O\n0.750000 0.314581 0.455982 O\n0.250000 0.185419 0.955982 O\n0.750000 0.248557 0.760364 O\n0.250000 0.538525 0.129622 O\n0.250000 0.490309 0.665917 O\n0.750000 0.509691 0.334083 O\n0.750000 0.461475 0.870378 O\n0.250000 0.751443 0.239636 O\n0.750000 0.814581 0.044018 O\n0.250000 0.685419 0.544018 O\n0.750000 0.748557 0.739636 O\n0.250000 0.038525 0.370378 O\n0.250000 0.990309 0.834083 O\n",
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"chemical_system": "Ga-Hg-O",
"density": 7.341272844837538,
"density_atomic": 0.0765954240219595,
"volume": 365.5570859164191,
"volume_molar": 7.8622722400146055,
"formula_full": "Ga8 Hg4 O16",
"formula_reduced": "Ga2HgO4",
"formula_anonymous": "AB2C4",
"energy": -153.31004,
"energy_per_atom": -5.475358571428571,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -142.31804,
"band_gap": 1.3150000000000002,
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"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.280000Z",
"spacegroup": 62
},
{
"id": "mp-756461",
"created_at": "2022-09-04T14:39:41.189887Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.807295 0.000082 -0.000019\n-2.903507 8.855301 -4.920594\n2.903673 2.896337 4.824338\nLi Mn O\n10 8 16\ndirect\n0.999989 0.249964 0.249981 Li\n0.000012 0.750036 0.750018 Li\n0.917435 0.406544 0.571675 Li\n0.917452 0.906582 0.071669 Li\n0.082564 0.593456 0.428325 Li\n0.082549 0.093418 0.928330 Li\n0.500002 0.249975 0.750005 Li\n0.499998 0.750025 0.249995 Li\n0.000031 0.750018 0.249990 Li\n0.999969 0.249982 0.750010 Li\n0.499986 0.499998 0.500020 Mn\n0.499973 0.749240 0.749312 Mn\n0.500036 0.250763 0.250688 Mn\n0.500002 0.999997 0.999994 Mn\n0.500003 0.000001 0.499994 Mn\n0.500004 0.500001 0.999996 Mn\n0.000000 0.000001 0.499994 Mn\n0.999997 0.500001 0.000003 Mn\n0.753306 0.117760 0.611052 O\n0.753350 0.617631 0.110914 O\n0.246694 0.882240 0.388948 O\n0.246651 0.382370 0.889086 O\n0.739047 0.876641 0.398416 O\n0.739042 0.376624 0.898478 O\n0.260953 0.123359 0.601584 O\n0.260960 0.623375 0.101522 O\n0.261150 0.883141 0.880057 O\n0.260883 0.383149 0.380252 O\n0.741887 0.883132 0.880069 O\n0.741996 0.383145 0.380239 O\n0.258114 0.116868 0.119930 O\n0.258001 0.616855 0.619763 O\n0.738847 0.116859 0.119942 O\n0.739117 0.616849 0.619749 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8389745071752235,
"density_atomic": 0.10276321530336757,
"volume": 330.85768968622193,
"volume_molar": 5.860210525937731,
"formula_full": "Li10 Mn8 O16",
"formula_reduced": "Li5Mn4O8",
"formula_anonymous": "A4B5C8",
"energy": -241.29660895,
"energy_per_atom": -7.096959086764706,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -216.96060895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0010621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.683000Z",
"spacegroup": 12
},
{
"id": "mp-756462",
"created_at": "2022-09-04T14:47:57.577141Z",
"structure_string": "Cr1 Cu3 P4 O16\n1.0\n5.900041 0.000000 0.000000\n0.000000 4.855166 0.000000\n0.000000 0.292104 9.810654\nCr Cu P O\n1 3 4 16\ndirect\n0.000000 0.038382 0.721015 Cr\n0.500000 0.940320 0.282746 Cu\n0.500000 0.606029 0.791038 Cu\n0.000000 0.428511 0.217687 Cu\n0.000000 0.902985 0.401744 P\n0.000000 0.586935 0.904337 P\n0.500000 0.425238 0.099844 P\n0.500000 0.080048 0.595829 P\n0.000000 0.832211 0.555012 O\n0.204333 0.759618 0.329462 O\n0.795667 0.759618 0.329462 O\n0.500000 0.760482 0.615880 O\n0.500000 0.738822 0.116910 O\n0.198382 0.752954 0.828468 O\n0.801618 0.752954 0.828468 O\n0.000000 0.653169 0.056163 O\n0.500000 0.372163 0.944838 O\n0.702346 0.265194 0.170913 O\n0.297654 0.265194 0.170913 O\n0.000000 0.281849 0.879109 O\n0.000000 0.221428 0.384448 O\n0.710007 0.211122 0.666977 O\n0.289993 0.211122 0.666977 O\n0.500000 0.153648 0.441759 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-O-P",
"density": 3.6782819731491623,
"density_atomic": 0.08539927220378855,
"volume": 281.03283998403083,
"volume_molar": 7.0517471690266245,
"formula_full": "Cr1 Cu3 P4 O16",
"formula_reduced": "CrCu3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -171.06915355,
"energy_per_atom": -7.127881397916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.07815355,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.0114121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.071000Z",
"spacegroup": 6
}
]
}