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{
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{
"id": "mp-1186511",
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{
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{
"id": "mp-17739",
"created_at": "2022-09-04T14:43:42.833111Z",
"structure_string": "Sr20 Sb12\n1.0\n8.823262 0.000000 0.000000\n0.000000 10.103744 0.000000\n0.000000 0.000000 13.516784\nSr Sb\n20 12\ndirect\n0.313366 0.960562 0.083699 Sr\n0.813366 0.039438 0.416301 Sr\n0.686634 0.460562 0.916301 Sr\n0.186634 0.539438 0.583699 Sr\n0.686634 0.039438 0.916301 Sr\n0.186634 0.960562 0.583699 Sr\n0.313366 0.539438 0.083699 Sr\n0.813366 0.460562 0.416301 Sr\n0.681474 0.750000 0.224435 Sr\n0.181474 0.250000 0.275565 Sr\n0.318526 0.250000 0.775565 Sr\n0.818526 0.750000 0.724435 Sr\n0.156053 0.750000 0.297977 Sr\n0.656053 0.250000 0.202023 Sr\n0.843947 0.250000 0.702023 Sr\n0.343947 0.750000 0.797977 Sr\n0.535588 0.750000 0.503725 Sr\n0.035588 0.250000 0.996275 Sr\n0.464412 0.250000 0.496275 Sr\n0.964412 0.750000 0.003725 Sr\n0.943231 0.009990 0.171918 Sb\n0.443231 0.990010 0.328082 Sb\n0.056769 0.509990 0.828082 Sb\n0.556769 0.490010 0.671918 Sb\n0.056769 0.990010 0.828082 Sb\n0.556769 0.009990 0.671918 Sb\n0.943231 0.490010 0.171918 Sb\n0.443231 0.509990 0.328082 Sb\n0.576275 0.750000 0.986402 Sb\n0.076275 0.250000 0.513598 Sb\n0.423725 0.250000 0.013598 Sb\n0.923725 0.750000 0.486402 Sb\n",
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"formula_full": "Sr20 Sb12",
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{
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"created_at": "2022-09-04T14:43:53.463629Z",
"structure_string": "Ce2 Sn1 Hg1\n1.0\n0.000000 3.856058 3.856058\n3.856058 0.000000 3.856058\n3.856058 3.856058 0.000000\nCe Sn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "mp-1101183",
"created_at": "2022-09-04T14:43:41.868854Z",
"structure_string": "V12 O4 F28\n1.0\n4.027373 0.000000 0.000000\n0.000000 9.970510 0.000000\n0.000000 0.000000 15.359598\nV O F\n12 4 28\ndirect\n0.489220 0.250000 0.039794 V\n0.495702 0.573446 0.179298 V\n0.495702 0.926554 0.179298 V\n0.995702 0.073446 0.320702 V\n0.995702 0.426554 0.320702 V\n0.989220 0.750000 0.460206 V\n0.010780 0.250000 0.539794 V\n0.004298 0.573446 0.679298 V\n0.004298 0.926554 0.679298 V\n0.504298 0.073446 0.820702 V\n0.504298 0.426554 0.820702 V\n0.510780 0.750000 0.960206 V\n0.494814 0.750000 0.207211 O\n0.994814 0.250000 0.292789 O\n0.005186 0.750000 0.707211 O\n0.505186 0.250000 0.792789 O\n0.989030 0.250000 0.036751 F\n0.510725 0.613783 0.052409 F\n0.510725 0.886217 0.052409 F\n0.490068 0.116173 0.134195 F\n0.490068 0.383827 0.134195 F\n0.994835 0.965428 0.198404 F\n0.994835 0.534572 0.198404 F\n0.494835 0.034572 0.301596 F\n0.494835 0.465428 0.301596 F\n0.990068 0.616173 0.365805 F\n0.990068 0.883827 0.365805 F\n0.010725 0.113783 0.447591 F\n0.010725 0.386217 0.447591 F\n0.489030 0.750000 0.463249 F\n0.510970 0.250000 0.536751 F\n0.989275 0.613783 0.552409 F\n0.989275 0.886217 0.552409 F\n0.009932 0.116173 0.634195 F\n0.009932 0.383827 0.634195 F\n0.505165 0.534572 0.698404 F\n0.505165 0.965428 0.698404 F\n0.005165 0.034572 0.801596 F\n0.005165 0.465428 0.801596 F\n0.509932 0.616173 0.865805 F\n0.509932 0.883827 0.865805 F\n0.489275 0.113783 0.947591 F\n0.489275 0.386217 0.947591 F\n0.010970 0.750000 0.963249 F\n",
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{
"id": "mp-1233073",
"created_at": "2022-09-04T14:43:42.150053Z",
"structure_string": "La4 Mg1 Ga2 Fe2 O12\n1.0\n-5.945073 0.079510 0.253932\n0.246003 -0.284392 -5.654280\n0.121220 -8.556295 -0.433492\nLa Mg Ga Fe O\n4 1 2 2 12\ndirect\n0.434333 0.468609 0.730312 La\n0.892410 0.069938 0.801364 La\n0.561638 0.539435 0.250066 La\n0.064895 0.997756 0.215349 La\n0.087940 0.812634 0.570458 Mg\n0.017254 0.539170 0.999943 Ga\n0.576633 0.004034 0.481490 Ga\n0.019628 0.390848 0.449136 Fe\n0.487991 0.033212 0.025292 Fe\n0.544438 0.873690 0.693413 O\n0.044227 0.645862 0.778659 O\n0.458867 0.114723 0.278123 O\n0.944862 0.400703 0.217127 O\n0.701721 0.310610 0.538057 O\n0.184391 0.245061 0.965878 O\n0.289878 0.734320 0.072600 O\n0.814360 0.825453 0.418388 O\n0.287849 0.651461 0.446680 O\n0.800285 0.810460 0.045208 O\n0.681037 0.317114 0.934920 O\n0.164886 0.155383 0.595870 O\n",
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{
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"structure_string": "Rb1 Pr1 Se2\n1.0\n8.131514 -2.207716 0.000000\n8.131514 2.207716 0.000000\n7.532117 0.000000 3.776606\nRb Pr Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Pr\n0.234039 0.234039 0.234039 Se\n0.765961 0.765961 0.765961 Se\n",
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{
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"structure_string": "Sr2 Li2 Nb4 O13\n1.0\n-2.002387 2.002387 17.259159\n2.002387 -2.002387 17.259159\n2.002387 2.002387 -17.259159\nSr Li Nb O\n2 2 4 13\ndirect\n0.616488 0.616488 0.000000 Sr\n0.383512 0.383512 0.000000 Sr\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.943813 0.943813 0.000000 Nb\n0.821220 0.821220 0.000000 Nb\n0.056187 0.056187 0.000000 Nb\n0.178780 0.178780 0.000000 Nb\n0.000000 0.000000 0.000000 O\n0.062380 0.562380 0.500000 O\n0.173230 0.673230 0.500000 O\n0.326770 0.826770 0.500000 O\n0.437620 0.937620 0.500000 O\n0.766184 0.766184 0.000000 O\n0.883076 0.883076 0.000000 O\n0.116924 0.116924 0.000000 O\n0.233816 0.233816 0.000000 O\n0.673230 0.173230 0.500000 O\n0.562380 0.062380 0.500000 O\n0.937620 0.437620 0.500000 O\n0.826770 0.326770 0.500000 O\n",
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{
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"structure_string": "Rb4 Ag4 O4\n1.0\n-5.120466 5.120466 2.951668\n5.120466 -5.120466 2.951668\n5.120466 5.120466 -2.951668\nRb Ag O\n4 4 4\ndirect\n0.814916 0.500000 0.314916 Rb\n0.500000 0.185084 0.685084 Rb\n0.500000 0.814916 0.314916 Rb\n0.185084 0.500000 0.685084 Rb\n0.855734 0.855734 0.711468 Ag\n0.855734 0.144266 0.000000 Ag\n0.144266 0.855734 0.000000 Ag\n0.144266 0.144266 0.288532 Ag\n0.288155 0.000000 0.288155 O\n0.000000 0.711845 0.711845 O\n0.000000 0.288155 0.288155 O\n0.711845 0.000000 0.711845 O\n",
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"formula_full": "Rb4 Ag4 O4",
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{
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"structure_string": "Sr2 In1 Bi1 O6\n1.0\n0.000000 -4.231700 -4.231700\n4.231700 0.000000 -4.231700\n4.231700 -4.231700 0.000000\nSr In Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Bi\n0.751606 0.248394 0.248394 O\n0.248394 0.751606 0.751606 O\n0.751606 0.248394 0.751606 O\n0.248394 0.751606 0.248394 O\n0.751606 0.751606 0.248394 O\n0.248394 0.248394 0.751606 O\n",
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{
"id": "mp-1190041",
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"structure_string": "Nb10 Si6 P2\n1.0\n3.877616 -6.716227 0.000000\n3.877616 6.716227 0.000000\n0.000000 0.000000 5.479474\nNb Si P\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Nb\n0.333333 0.666667 0.000000 Nb\n0.333333 0.666667 0.500000 Nb\n0.666667 0.333333 0.500000 Nb\n0.737020 0.737020 0.750000 Nb\n0.262980 0.000000 0.750000 Nb\n0.000000 0.262980 0.750000 Nb\n0.262980 0.262980 0.250000 Nb\n0.737020 0.000000 0.250000 Nb\n0.000000 0.737020 0.250000 Nb\n0.400417 0.400417 0.750000 Si\n0.599583 0.000000 0.750000 Si\n0.000000 0.599583 0.750000 Si\n0.599583 0.599583 0.250000 Si\n0.400417 0.000000 0.250000 Si\n0.000000 0.400417 0.250000 Si\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Si",
"P"
],
"chemical_system": "Nb-P-Si",
"density": 6.746366483510582,
"density_atomic": 0.06306864113125456,
"volume": 285.4033268695216,
"volume_molar": 9.548550043225273,
"formula_full": "Nb10 Si6 P2",
"formula_reduced": "Nb5Si3P",
"formula_anonymous": "AB3C5",
"energy": -155.32691238,
"energy_per_atom": -8.629272910000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.75291238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.165851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.515000Z",
"spacegroup": 193
},
{
"id": "mp-1182572",
"created_at": "2022-09-04T14:43:42.394356Z",
"structure_string": "Ba2 Sn1 O16\n1.0\n6.844360 0.000000 0.000000\n-0.917653 7.786265 0.000000\n-2.967116 -3.525180 6.813616\nBa Sn O\n2 1 16\ndirect\n0.630898 0.036981 0.304048 Ba\n0.369102 0.963019 0.695952 Ba\n0.000000 0.000000 0.000000 Sn\n0.799113 0.896133 0.677023 O\n0.200887 0.103867 0.322977 O\n0.128530 0.283827 0.844176 O\n0.871470 0.716173 0.155824 O\n0.271245 0.983852 0.987104 O\n0.728755 0.016148 0.012896 O\n0.648327 0.233564 0.684181 O\n0.351673 0.766436 0.315819 O\n0.737857 0.432772 0.564523 O\n0.262143 0.567228 0.435477 O\n0.894662 0.874513 0.558316 O\n0.105338 0.125487 0.441684 O\n0.325890 0.583261 0.304612 O\n0.674110 0.416739 0.695388 O\n0.179094 0.453286 0.873954 O\n0.820906 0.546714 0.126046 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Ba-O-Sn",
"density": 2.969553855415198,
"density_atomic": 0.052325564443688896,
"volume": 363.1112287464609,
"volume_molar": 11.508983847619714,
"formula_full": "Ba2 Sn1 O16",
"formula_reduced": "Ba2SnO16",
"formula_anonymous": "AB2C16",
"energy": -99.72690244,
"energy_per_atom": -5.2487843389473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.72690244,
"band_gap": 0.1934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9772456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.019000Z",
"spacegroup": 2
}
]
}