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{
"id": "mp-753066",
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"structure_string": "Ti8 Co4 O20\n1.0\n1.875638 4.908439 0.000002\n-5.627005 4.908468 0.000006\n-0.000006 0.000006 10.206910\nTi Co O\n8 4 20\ndirect\n0.200456 0.066823 0.567799 Ti\n0.700461 0.566825 0.567804 Ti\n0.200455 0.066823 0.932202 Ti\n0.700460 0.566825 0.932195 Ti\n0.799538 0.933176 0.067806 Ti\n0.299544 0.433177 0.067799 Ti\n0.799537 0.933175 0.432195 Ti\n0.299544 0.433176 0.432202 Ti\n0.785450 0.595144 0.250000 Co\n0.714552 0.904855 0.750000 Co\n0.285432 0.095160 0.250000 Co\n0.214566 0.404842 0.750000 Co\n0.321679 0.107239 0.749999 O\n0.821702 0.607240 0.750001 O\n0.678296 0.892758 0.249999 O\n0.178326 0.392762 0.250000 O\n0.069206 0.023071 0.111896 O\n0.569214 0.523059 0.111894 O\n0.069206 0.023073 0.388104 O\n0.569213 0.523060 0.388106 O\n0.930787 0.976941 0.888107 O\n0.430795 0.476930 0.888105 O\n0.930790 0.976941 0.611893 O\n0.430794 0.476929 0.611895 O\n0.470783 0.156918 0.060618 O\n0.970784 0.656923 0.060614 O\n0.470782 0.156918 0.439382 O\n0.970783 0.656922 0.439385 O\n0.529217 0.843077 0.560615 O\n0.029216 0.343083 0.560618 O\n0.529216 0.843077 0.939385 O\n0.029217 0.343083 0.939382 O\n",
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{
"id": "mp-1210868",
"created_at": "2022-09-04T14:44:12.333613Z",
"structure_string": "Nd14 Br6 O36\n1.0\n7.863092 -13.619274 0.000000\n7.863092 13.619274 0.000000\n0.000000 0.000000 4.389023\nNd Br O\n14 6 36\ndirect\n0.530169 0.874179 0.750000 Nd\n0.469831 0.125821 0.250000 Nd\n0.344010 0.469831 0.750000 Nd\n0.655990 0.530169 0.250000 Nd\n0.125821 0.655990 0.750000 Nd\n0.874179 0.344010 0.250000 Nd\n0.890009 0.151477 0.750000 Nd\n0.109991 0.848523 0.250000 Nd\n0.261468 0.109991 0.750000 Nd\n0.738532 0.890009 0.250000 Nd\n0.848523 0.738532 0.750000 Nd\n0.151477 0.261468 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.250000 Nd\n0.557770 0.616905 0.750000 Br\n0.442230 0.383095 0.250000 Br\n0.059135 0.442230 0.750000 Br\n0.940865 0.557770 0.250000 Br\n0.383095 0.940865 0.750000 Br\n0.616905 0.059135 0.250000 Br\n0.833929 0.358840 0.750000 O\n0.166071 0.641160 0.250000 O\n0.524911 0.166071 0.750000 O\n0.475089 0.833929 0.250000 O\n0.641160 0.475089 0.750000 O\n0.358840 0.524911 0.250000 O\n0.721345 0.969750 0.750000 O\n0.278655 0.030250 0.250000 O\n0.248405 0.278655 0.750000 O\n0.751595 0.721345 0.250000 O\n0.030250 0.751595 0.750000 O\n0.969750 0.248405 0.250000 O\n0.812482 0.970163 0.750000 O\n0.187518 0.029837 0.250000 O\n0.157682 0.187518 0.750000 O\n0.842318 0.812482 0.250000 O\n0.029837 0.842318 0.750000 O\n0.970163 0.157682 0.250000 O\n0.822489 0.259086 0.750000 O\n0.177511 0.740914 0.250000 O\n0.436597 0.177511 0.750000 O\n0.563403 0.822489 0.250000 O\n0.740914 0.563403 0.750000 O\n0.259086 0.436597 0.250000 O\n0.744002 0.813781 0.750000 O\n0.255998 0.186219 0.250000 O\n0.069779 0.255998 0.750000 O\n0.930221 0.744002 0.250000 O\n0.186219 0.930221 0.750000 O\n0.813781 0.069779 0.250000 O\n0.435507 0.703905 0.750000 O\n0.564493 0.296095 0.250000 O\n0.268398 0.564493 0.750000 O\n0.731602 0.435507 0.250000 O\n0.296095 0.731602 0.750000 O\n0.703905 0.268398 0.250000 O\n",
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"formula_full": "Nd14 Br6 O36",
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{
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"structure_string": "Dy1 Mn4 Cu3 O12\n1.0\n-3.704124 3.704124 3.704124\n3.704124 -3.704124 3.704124\n3.704124 3.704124 -3.704124\nDy Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.698115 0.830133 0.528248 O\n0.698115 0.169867 0.867982 O\n0.169867 0.867982 0.698115 O\n0.132018 0.301885 0.830133 O\n0.169867 0.471752 0.301885 O\n0.830133 0.528248 0.698115 O\n0.528248 0.698115 0.830133 O\n0.301885 0.169867 0.471752 O\n0.471752 0.301885 0.169867 O\n0.830133 0.132018 0.301885 O\n0.301885 0.830133 0.132018 O\n0.867982 0.698115 0.169867 O\n",
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"density": 6.247806246775887,
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"volume": 203.2902461280481,
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"formula_full": "Dy1 Mn4 Cu3 O12",
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{
"id": "mp-867134",
"created_at": "2022-09-04T14:44:12.722904Z",
"structure_string": "Sm2 Cl4\n1.0\n7.063262 0.000000 0.000000\n0.000000 7.063262 0.000000\n0.000000 0.000000 3.552942\nSm Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.280654 0.280654 0.000000 Cl\n0.719346 0.719346 0.000000 Cl\n0.219346 0.780654 0.500000 Cl\n0.780654 0.219346 0.500000 Cl\n",
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"density": 4.145672856954655,
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{
"id": "mp-1034225",
"created_at": "2022-09-04T14:44:12.368800Z",
"structure_string": "Na1 Hf1 Mg14 O15\n1.0\n8.613439 0.000000 0.000000\n0.000000 8.669650 0.000000\n0.000000 0.000000 4.331538\nNa Hf Mg O\n1 1 14 15\ndirect\n0.002315 0.000000 -0.000000 Na\n0.500853 0.500000 -0.000000 Hf\n0.999516 0.500000 -0.000000 Mg\n0.499008 0.000000 -0.000000 Mg\n0.000416 0.244737 0.500000 Mg\n0.000416 0.755263 0.500000 Mg\n0.500022 0.240211 0.500000 Mg\n0.500022 0.759789 0.500000 Mg\n0.246306 0.000000 0.500000 Mg\n0.240298 0.500000 0.500000 Mg\n0.755606 0.000000 0.500000 Mg\n0.759754 0.500000 0.500000 Mg\n0.241814 0.245445 0.000000 Mg\n0.241814 0.754555 0.000000 Mg\n0.758830 0.241021 0.000000 Mg\n0.758830 0.758979 -0.000000 Mg\n0.251142 0.500000 -0.000000 O\n0.735522 0.000000 -0.000000 O\n0.749496 0.500000 -0.000000 O\n0.252591 0.254577 0.500000 O\n0.252591 0.745423 0.500000 O\n0.748091 0.252117 0.500000 O\n0.748091 0.747883 0.500000 O\n0.001067 0.000000 0.500000 O\n0.999960 0.500000 0.500000 O\n0.502093 0.000000 0.500000 O\n0.500282 0.500000 0.500000 O\n0.999955 0.265256 -0.000000 O\n0.999955 0.734744 -0.000000 O\n0.501672 0.252025 -0.000000 O\n0.501672 0.747975 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:44:12.308375Z",
"structure_string": "Ba1 Cr4 O8\n1.0\n2.808731 -4.864865 0.000000\n2.808731 4.864865 0.000000\n0.000000 0.000000 7.944031\nBa Cr O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.766740 Cr\n0.666667 0.333333 0.766740 Cr\n0.333333 0.666667 0.233260 Cr\n0.666667 0.333333 0.233260 Cr\n0.363753 0.363753 0.714691 O\n0.636247 0.000000 0.714691 O\n0.000000 0.636247 0.714691 O\n0.636247 0.636247 0.285309 O\n0.000000 0.363753 0.285309 O\n0.363753 0.000000 0.285309 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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{
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{
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{
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"structure_string": "Sr2 Ce1 Nb1 O6\n1.0\n0.000000 -4.281192 -4.281192\n4.281192 0.000000 -4.281192\n4.281192 -4.281192 -0.000000\nSr Ce Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.737165 0.262835 0.262835 O\n0.262835 0.737165 0.737165 O\n0.737165 0.262835 0.737165 O\n0.262835 0.737165 0.262835 O\n0.737165 0.737165 0.262835 O\n0.262835 0.262835 0.737165 O\n",
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"structure_string": "Li12 V6 P16 O58\n1.0\n4.910331 -8.504943 0.000000\n4.910331 8.504943 0.000000\n0.000000 0.000000 13.883529\nLi V P O\n12 6 16 58\ndirect\n0.096061 0.771445 0.939086 Li\n0.228555 0.903939 0.439086 Li\n0.096061 0.324616 0.439086 Li\n0.228555 0.324616 0.939086 Li\n0.675384 0.903939 0.939086 Li\n0.324616 0.228555 0.560914 Li\n0.675384 0.771445 0.439086 Li\n0.324616 0.096061 0.060914 Li\n0.771445 0.675384 0.060914 Li\n0.903939 0.675384 0.560914 Li\n0.771445 0.096061 0.560914 Li\n0.903939 0.228555 0.060914 Li\n0.432431 0.432431 0.750000 V\n0.567569 0.567569 0.250000 V\n0.432431 0.000000 0.250000 V\n0.567569 0.000000 0.750000 V\n0.000000 0.567569 0.750000 V\n0.000000 0.432431 0.250000 V\n0.088002 0.767972 0.157977 P\n0.232028 0.911998 0.657977 P\n0.088002 0.320030 0.657977 P\n0.333333 0.666667 0.873892 P\n0.333333 0.666667 0.373892 P\n0.232028 0.320030 0.157977 P\n0.320030 0.232028 0.342023 P\n0.679970 0.911998 0.157977 P\n0.320030 0.088002 0.842023 P\n0.679970 0.767972 0.657977 P\n0.767972 0.679970 0.842023 P\n0.666667 0.333333 0.626108 P\n0.666667 0.333333 0.126108 P\n0.911998 0.679970 0.342023 P\n0.767972 0.088002 0.342023 P\n0.911998 0.232028 0.842023 P\n0.002419 0.759750 0.433110 O\n0.082692 0.747292 0.658333 O\n0.240250 0.997581 0.933110 O\n0.252708 0.917308 0.158333 O\n0.098820 0.619086 0.174772 O\n0.186239 0.674075 0.832755 O\n0.098820 0.479734 0.674772 O\n0.002419 0.242669 0.933110 O\n0.082692 0.335400 0.158333 O\n0.325925 0.813761 0.332755 O\n0.380914 0.901180 0.674772 O\n0.186239 0.512163 0.332755 O\n0.333333 0.666667 0.981501 O\n0.333333 0.666667 0.481501 O\n0.325925 0.512163 0.832755 O\n0.520266 0.901180 0.174772 O\n0.487837 0.813761 0.832755 O\n0.252708 0.335400 0.658333 O\n0.208036 0.208036 0.250000 O\n0.240250 0.242669 0.433110 O\n0.242669 0.240250 0.066890 O\n0.380914 0.479734 0.174772 O\n0.487837 0.674075 0.332755 O\n0.335400 0.252708 0.841667 O\n0.520266 0.619086 0.674772 O\n0.664600 0.917308 0.658333 O\n0.208036 0.000000 0.750000 O\n0.242669 0.002419 0.566890 O\n0.757331 0.997581 0.433110 O\n0.335400 0.082692 0.341667 O\n0.479734 0.380914 0.325228 O\n0.664600 0.747292 0.158333 O\n0.512163 0.325925 0.667245 O\n0.619086 0.520266 0.825228 O\n0.757331 0.759750 0.933110 O\n0.759750 0.757331 0.566890 O\n0.791964 0.791964 0.750000 O\n0.747292 0.664600 0.341667 O\n0.512163 0.186239 0.167245 O\n0.479734 0.098820 0.825228 O\n0.674075 0.487837 0.167245 O\n0.666667 0.333333 0.018499 O\n0.666667 0.333333 0.518499 O\n0.813761 0.487837 0.667245 O\n0.619086 0.098820 0.325228 O\n0.674075 0.186239 0.667245 O\n0.917308 0.664600 0.841667 O\n0.000000 0.791964 0.250000 O\n0.997581 0.757331 0.066890 O\n0.901180 0.520266 0.325228 O\n0.813761 0.325925 0.167245 O\n0.901180 0.380914 0.825228 O\n0.747292 0.082692 0.841667 O\n0.759750 0.002419 0.066890 O\n0.791964 0.000000 0.250000 O\n0.917308 0.252708 0.341667 O\n0.997581 0.240250 0.566890 O\n0.000000 0.208036 0.750000 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Li-O-P-V",
"density": 2.595444872728451,
"density_atomic": 0.07933700180127509,
"volume": 1159.6102437856605,
"volume_molar": 7.590582733494743,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -696.39789324,
"energy_per_atom": -7.569542317826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.35189324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.926122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.763000Z",
"spacegroup": 165
},
{
"id": "mp-1177969",
"created_at": "2022-09-04T14:45:12.177355Z",
"structure_string": "Li4 Fe6 W2 O16\n1.0\n5.130551 2.979568 0.000000\n-5.130551 2.979568 0.000000\n0.000000 0.310980 9.606031\nLi Fe W O\n4 6 2 16\ndirect\n0.672992 0.340201 0.905685 Li\n0.992785 0.992408 0.990509 Li\n0.992408 0.992785 0.490509 Li\n0.340201 0.672992 0.405685 Li\n0.336422 0.167933 0.214585 Fe\n0.826898 0.658589 0.214918 Fe\n0.825621 0.168849 0.214347 Fe\n0.168849 0.825621 0.714347 Fe\n0.167933 0.336422 0.714585 Fe\n0.658589 0.826898 0.714918 Fe\n0.669818 0.331139 0.487572 W\n0.331139 0.669818 0.987572 W\n0.340307 0.153094 0.581533 O\n0.539360 0.498644 0.353478 O\n0.684428 0.346964 0.114010 O\n0.980215 0.988115 0.300087 O\n0.988115 0.980215 0.800087 O\n0.831828 0.648089 0.594540 O\n0.542120 0.042715 0.350232 O\n0.965222 0.478688 0.342722 O\n0.158385 0.817854 0.089702 O\n0.817854 0.158385 0.589702 O\n0.042715 0.542120 0.850232 O\n0.478688 0.965222 0.842722 O\n0.346964 0.684428 0.614010 O\n0.153094 0.340307 0.081533 O\n0.498644 0.539360 0.853478 O\n0.648089 0.831828 0.094540 O\n",
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"elements": [
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],
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"density": 5.57772160725519,
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"volume": 293.6914408639553,
"volume_molar": 6.316611417464124,
"formula_full": "Li4 Fe6 W2 O16",
"formula_reduced": "Li2Fe3WO8",
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"updated_at": "2021-11-28T01:36:53.183000Z",
"spacegroup": 9
}
]
}