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{
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{
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{
"id": "mp-1032493",
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"structure_string": "Mg6 Zn1 Cd1 O8\n1.0\n8.683974 0.000000 0.000000\n-0.000000 4.379560 -0.000000\n-0.000000 0.000000 4.379560\nMg Zn Cd O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243291 0.000000 0.500000 Mg\n0.756709 -0.000000 0.500000 Mg\n0.243291 0.500000 -0.000000 Mg\n0.756709 0.500000 0.000000 Mg\n0.000000 -0.000000 -0.000000 Zn\n0.500000 -0.000000 -0.000000 Cd\n0.235197 0.000000 0.000000 O\n0.764803 -0.000000 -0.000000 O\n0.249333 0.500000 0.500000 O\n0.750667 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"formula_full": "Mg6 Zn1 Cd1 O8",
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"spacegroup": 123
},
{
"id": "mp-1095933",
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"structure_string": "Mg1 Si1 Pd2\n1.0\n-4.911328 5.552526 7.850278\n4.911328 -5.552526 7.850278\n4.911328 5.552526 -7.850278\nMg Si Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.000000 0.279105 0.279105 Pd\n0.000000 0.720895 0.720895 Pd\n",
"nsites": 4,
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"density": 0.5143254248897261,
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"volume": 856.3170039635522,
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"formula_full": "Mg1 Si1 Pd2",
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},
{
"id": "mp-1097702",
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"structure_string": "Be2 Pd1 Ru1\n1.0\n-4.244556 4.705792 6.626624\n4.244556 -4.705792 6.626624\n4.244556 4.705792 -6.626624\nBe Pd Ru\n2 1 1\ndirect\n0.000000 0.249992 0.249992 Be\n0.000000 0.750008 0.750008 Be\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Ru\n",
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"updated_at": "2021-11-28T01:34:41.201000Z",
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{
"id": "mp-1078801",
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"structure_string": "Cs4 I4\n1.0\n0.000000 -5.570104 0.000000\n-11.097136 0.000000 0.000000\n0.000000 0.000000 -7.909809\nCs I\n4 4\ndirect\n0.750000 0.882816 0.749275 Cs\n0.750000 0.382816 0.750725 Cs\n0.250000 0.117184 0.250725 Cs\n0.250000 0.617184 0.249275 Cs\n0.750000 0.869323 0.248217 I\n0.750000 0.369323 0.251783 I\n0.250000 0.130677 0.751783 I\n0.250000 0.630677 0.748217 I\n",
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"volume": 488.92270870064925,
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"formula_full": "Cs4 I4",
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"spacegroup": 59
},
{
"id": "mp-1183333",
"created_at": "2022-09-04T14:40:02.369412Z",
"structure_string": "Ba3 Y1\n1.0\n-2.955986 2.955986 5.933800\n2.955986 -2.955986 5.933800\n2.955986 2.955986 -5.933800\nBa Y\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Y\n",
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"density": 4.010431347985963,
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"formula_full": "Ba3 Y1",
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"updated_at": "2021-11-28T01:34:46.963000Z",
"spacegroup": 139
},
{
"id": "mp-1111968",
"created_at": "2022-09-04T14:39:46.092962Z",
"structure_string": "Cs2 Rb1 As1 F6\n1.0\n0.000000 4.794976 4.794976\n4.794976 0.000000 4.794976\n4.794976 4.794976 0.000000\nCs Rb As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.782934 0.217066 0.217066 F\n0.217066 0.217066 0.782934 F\n0.217066 0.782934 0.782934 F\n0.217066 0.782934 0.217066 F\n0.782934 0.217066 0.782934 F\n0.782934 0.782934 0.217066 F\n",
"nsites": 10,
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"elements": [
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"As",
"F"
],
"chemical_system": "As-Cs-F-Rb",
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"density_atomic": 0.045353487799797663,
"volume": 220.49020891497153,
"volume_molar": 13.278230742877655,
"formula_full": "Cs2 Rb1 As1 F6",
"formula_reduced": "Cs2RbAsF6",
"formula_anonymous": "ABC2D6",
"energy": -46.74745039,
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{
"id": "mp-1376100",
"created_at": "2022-09-04T14:39:46.093593Z",
"structure_string": "Zn4 Fe4 P8 O28\n1.0\n-0.185593 -5.809406 4.463053\n7.634631 5.385194 3.685169\n-5.875536 5.711376 1.703578\nZn Fe P O\n4 4 8 28\ndirect\n0.108182 0.626055 0.797135 Zn\n0.107773 0.125909 0.296675 Zn\n0.891877 0.873866 0.702814 Zn\n0.892280 0.374179 0.203405 Zn\n0.807621 0.293202 0.596957 Fe\n0.191981 0.206584 0.902964 Fe\n0.807820 0.792938 0.096884 Fe\n0.192231 0.707126 0.402995 Fe\n0.762880 0.584803 0.401752 P\n0.763007 0.085114 0.901308 P\n0.237135 0.915186 0.098200 P\n0.236953 0.414889 0.598740 P\n0.689466 0.984894 0.349078 P\n0.689456 0.484656 0.849298 P\n0.310538 0.515124 0.150951 P\n0.310607 0.015344 0.650740 P\n0.475301 0.916705 0.168008 O\n0.475281 0.416704 0.668134 O\n0.524714 0.583285 0.332015 O\n0.524712 0.083345 0.831959 O\n0.778388 0.433724 0.391016 O\n0.779124 0.934158 0.890579 O\n0.221547 0.066252 0.108934 O\n0.220898 0.565866 0.609466 O\n0.327873 0.599690 0.013292 O\n0.327666 0.100174 0.513223 O\n0.672161 0.900358 0.486773 O\n0.672405 0.399809 0.986785 O\n0.146942 0.541762 0.214747 O\n0.146705 0.041459 0.714399 O\n0.853094 0.958286 0.285304 O\n0.853282 0.458517 0.785568 O\n0.136121 0.831139 0.905151 O\n0.135496 0.330936 0.405614 O\n0.863965 0.668854 0.594809 O\n0.864580 0.169117 0.094415 O\n0.142603 0.839855 0.210439 O\n0.142905 0.339377 0.711091 O\n0.857389 0.660124 0.289492 O\n0.856896 0.160596 0.788836 O\n0.286224 0.360735 0.107045 O\n0.287020 0.861071 0.606626 O\n0.713657 0.139279 0.392925 O\n0.713242 0.638951 0.893462 O\n",
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"formula_full": "Zn4 Fe4 P8 O28",
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"spacegroup": 2
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{
"id": "mp-1028001",
"created_at": "2022-09-04T14:39:46.094127Z",
"structure_string": "Mg14 Zn1 Cr1\n1.0\n6.282661 -0.000000 0.000000\n-3.141330 5.440943 -0.000000\n0.000000 0.000000 10.145995\nMg Zn Cr\n14 1 1\ndirect\n0.165529 0.832764 0.125000 Mg\n0.167607 0.833803 0.625000 Mg\n0.667236 0.334471 0.125000 Mg\n0.666197 0.332393 0.625000 Mg\n0.667236 0.832764 0.125000 Mg\n0.666197 0.833803 0.625000 Mg\n0.330592 0.169408 0.374694 Mg\n0.330592 0.169408 0.875306 Mg\n0.330592 0.661185 0.374694 Mg\n0.330592 0.661185 0.875306 Mg\n0.838815 0.169408 0.374694 Mg\n0.838815 0.169408 0.875306 Mg\n0.833333 0.666667 0.374484 Mg\n0.833333 0.666667 0.875516 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Cr\n",
"nsites": 16,
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"elements": [
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"density": 2.1912601245324,
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{
"id": "mp-37749",
"created_at": "2022-09-04T14:39:46.095184Z",
"structure_string": "Na20 Fe8 O18\n1.0\n5.542864 6.835674 0.000000\n-5.542864 6.835674 0.000000\n0.000000 2.505670 8.461222\nNa Fe O\n20 8 18\ndirect\n0.267573 0.737708 0.019637 Na\n0.434062 0.125695 0.116022 Na\n0.125695 0.434062 0.116022 Na\n0.729755 0.989872 0.269583 Na\n0.989872 0.729755 0.269583 Na\n0.798004 0.536752 0.186206 Na\n0.536752 0.798004 0.186206 Na\n0.143196 0.143196 0.438057 Na\n0.838687 0.220394 0.391496 Na\n0.220394 0.838687 0.391496 Na\n0.501985 0.501985 0.495934 Na\n0.994758 0.261404 0.735710 Na\n0.691508 0.146044 0.745775 Na\n0.146044 0.691508 0.745775 Na\n0.880562 0.880562 0.568506 Na\n0.283925 0.283925 0.848741 Na\n0.261404 0.994758 0.735710 Na\n0.872522 0.558077 0.863394 Na\n0.558077 0.872522 0.863394 Na\n0.737708 0.267573 0.019637 Na\n0.088580 0.088580 0.093934 Fe\n0.467343 0.467343 0.178804 Fe\n0.471903 0.172921 0.464306 Fe\n0.172921 0.471903 0.464306 Fe\n0.535805 0.823285 0.532051 Fe\n0.823285 0.535805 0.532051 Fe\n0.532313 0.532313 0.834570 Fe\n0.902837 0.902837 0.923757 Fe\n0.007215 0.695183 0.009469 O\n0.695183 0.007215 0.009469 O\n0.610968 0.610968 0.009903 O\n0.302637 0.613743 0.297131 O\n0.613743 0.302637 0.297131 O\n0.992425 0.406559 0.379480 O\n0.406559 0.992425 0.379480 O\n0.999966 0.999966 0.711965 O\n0.694822 0.694822 0.385527 O\n0.274226 0.274226 0.591604 O\n0.992950 0.992950 0.304261 O\n0.003181 0.620609 0.593323 O\n0.620609 0.003181 0.593323 O\n0.400199 0.719345 0.723055 O\n0.719345 0.400199 0.723055 O\n0.392195 0.392195 0.005708 O\n0.001655 0.296551 0.988325 O\n0.296551 0.001655 0.988325 O\n",
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"spacegroup": 8
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{
"id": "mp-1097544",
"created_at": "2022-09-04T14:39:46.099117Z",
"structure_string": "Be1 Ga1 Pd2\n1.0\n-4.489899 5.151816 7.283789\n4.489899 -5.151816 7.283789\n4.489899 5.151816 -7.283789\nBe Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ga\n0.000000 0.234079 0.234079 Pd\n0.000000 0.765921 0.765921 Pd\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.32980892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3307503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.377000Z",
"spacegroup": 71
},
{
"id": "mp-768537",
"created_at": "2022-09-04T14:39:46.104269Z",
"structure_string": "Cs6 Tl2 O6\n1.0\n6.349567 4.078210 0.000000\n-6.349567 4.078210 0.000000\n0.000000 1.543868 7.374496\nCs Tl O\n6 2 6\ndirect\n0.633281 0.633281 0.156313 Cs\n0.803716 0.196284 0.000000 Cs\n0.196284 0.803716 0.000000 Cs\n0.743170 0.256830 0.500000 Cs\n0.256830 0.743170 0.500000 Cs\n0.366719 0.366719 0.843687 Cs\n0.821089 0.821089 0.650615 Tl\n0.178911 0.178911 0.349385 Tl\n0.902281 0.902281 0.343411 O\n0.554383 0.839296 0.773148 O\n0.839296 0.554383 0.773148 O\n0.160704 0.445617 0.226852 O\n0.445617 0.160704 0.226852 O\n0.097719 0.097719 0.656589 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"O"
],
"chemical_system": "Cs-O-Tl",
"density": 5.661732191453461,
"density_atomic": 0.036656584783615255,
"volume": 381.92319559070637,
"volume_molar": 16.42853745254461,
"formula_full": "Cs6 Tl2 O6",
"formula_reduced": "Cs3TlO3",
"formula_anonymous": "AB3C3",
"energy": -58.66052801,
"energy_per_atom": -4.190037715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.53852801,
"band_gap": 1.5384,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.548000Z",
"spacegroup": 12
}
]
}