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{
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{
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{
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{
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{
"id": "mp-1190384",
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"structure_string": "Ca4 Se4 O16\n1.0\n6.702463 0.000000 0.000000\n0.000000 7.751360 0.000000\n0.000000 2.782845 7.748615\nCa Se O\n4 4 16\ndirect\n0.641215 0.150393 0.092505 Ca\n0.141215 0.349607 0.907495 Ca\n0.358785 0.849607 0.907495 Ca\n0.858785 0.650393 0.092505 Ca\n0.149257 0.980767 0.266797 Se\n0.649257 0.519233 0.733203 Se\n0.850743 0.019233 0.733203 Se\n0.350743 0.480767 0.266797 Se\n0.023490 0.797409 0.253444 O\n0.523490 0.702591 0.746556 O\n0.976510 0.202591 0.746556 O\n0.476510 0.297409 0.253444 O\n0.976103 0.159603 0.179349 O\n0.476103 0.340397 0.820651 O\n0.023897 0.840397 0.820651 O\n0.523897 0.659603 0.179349 O\n0.299235 0.043142 0.081290 O\n0.799235 0.456858 0.918710 O\n0.700765 0.956858 0.918710 O\n0.200765 0.543142 0.081290 O\n0.608315 0.848376 0.324488 O\n0.108315 0.651624 0.675512 O\n0.391685 0.151624 0.675512 O\n0.891685 0.348376 0.324488 O\n",
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{
"id": "mp-1208088",
"created_at": "2022-09-04T14:42:01.025971Z",
"structure_string": "Tl4 C4 S4 N4\n1.0\n6.801423 0.000000 0.000000\n0.000000 6.894001 0.000000\n0.000000 0.000000 7.850722\nTl C S N\n4 4 4 4\ndirect\n0.250000 0.710186 0.000000 Tl\n0.750000 0.289814 0.000000 Tl\n0.750000 0.289814 0.500000 Tl\n0.250000 0.710186 0.500000 Tl\n0.214434 0.267304 0.250000 C\n0.785566 0.732696 0.750000 C\n0.714434 0.732696 0.250000 C\n0.285566 0.267304 0.750000 C\n0.389748 0.105727 0.250000 S\n0.610252 0.894273 0.750000 S\n0.889748 0.894273 0.250000 S\n0.110252 0.105727 0.750000 S\n0.086001 0.385453 0.250000 N\n0.913999 0.614547 0.750000 N\n0.586001 0.614547 0.250000 N\n0.413999 0.385453 0.750000 N\n",
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"formula_full": "Tl4 C4 S4 N4",
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{
"id": "mp-799579",
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"structure_string": "Li4 Fe7 O2 F14\n1.0\n6.146840 0.000000 0.000000\n-2.958316 5.398105 0.000000\n-0.267955 -3.466675 10.187176\nLi Fe O F\n4 7 2 14\ndirect\n0.914240 0.205398 0.444840 Li\n0.569374 0.761478 0.057042 Li\n0.431083 0.232626 0.947596 Li\n0.071064 0.773275 0.558088 Li\n0.012372 0.524368 0.990730 Fe\n0.223969 0.998759 0.252094 Fe\n0.772487 0.529046 0.242601 Fe\n0.510297 0.502469 0.502978 Fe\n0.252635 0.494326 0.749617 Fe\n0.765836 0.996430 0.252324 Fe\n0.750286 0.003845 0.748414 Fe\n0.851252 0.955916 0.376024 O\n0.094917 0.973819 0.137736 O\n0.633731 0.498432 0.120875 F\n0.624797 0.976035 0.637321 F\n0.637182 0.036400 0.129269 F\n0.119117 0.494599 0.629962 F\n0.617313 0.518984 0.629182 F\n0.114415 0.494868 0.122176 F\n0.864969 0.484566 0.378729 F\n0.372778 0.491714 0.375667 F\n0.891429 0.472821 0.875885 F\n0.372084 0.976391 0.881346 F\n0.138004 0.044080 0.613042 F\n0.857949 0.009664 0.867603 F\n0.417639 0.044953 0.353602 F\n0.368782 0.504738 0.875257 F\n",
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{
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"structure_string": "Rb4 U2 F12\n1.0\n3.533477 -6.217431 0.000000\n3.533477 6.217431 0.000000\n0.000000 0.000000 7.600891\nRb U F\n4 2 12\ndirect\n0.342180 0.657820 0.501623 Rb\n0.657820 0.342180 0.001623 Rb\n0.657820 0.342180 0.498377 Rb\n0.342180 0.657820 0.998377 Rb\n0.948271 0.051729 0.250000 U\n0.051729 0.948271 0.750000 U\n0.099504 0.900496 0.041834 F\n0.900496 0.099504 0.541834 F\n0.900496 0.099504 0.958166 F\n0.099504 0.900496 0.458166 F\n0.005469 0.608133 0.750000 F\n0.994531 0.391867 0.250000 F\n0.285673 0.302902 0.750000 F\n0.714327 0.697098 0.250000 F\n0.302902 0.285673 0.250000 F\n0.697098 0.714327 0.750000 F\n0.391867 0.994531 0.750000 F\n0.608133 0.005469 0.250000 F\n",
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{
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.448067 7.646894 0.000000\n-1.448067 7.646894 0.000000\n0.000000 6.362889 11.428982\nLi Mn Co O\n8 2 4 14\ndirect\n0.648091 0.648091 0.771780 Li\n0.926263 0.926263 0.364806 Li\n0.213620 0.213620 0.927112 Li\n0.074532 0.074532 0.639581 Li\n0.352683 0.352683 0.221831 Li\n0.495372 0.495372 0.500766 Li\n0.783592 0.783592 0.075902 Li\n0.289023 0.289023 0.570485 Li\n0.998908 0.998908 0.001030 Mn\n0.857585 0.857585 0.704888 Mn\n0.569769 0.569769 0.150241 Co\n0.146981 0.146981 0.286796 Co\n0.428997 0.428997 0.851690 Co\n0.714498 0.714498 0.446229 Co\n0.596797 0.596797 0.968957 O\n0.890551 0.890551 0.550736 O\n0.172028 0.172028 0.110738 O\n0.023290 0.023290 0.823370 O\n0.311203 0.311203 0.396273 O\n0.452501 0.452501 0.680035 O\n0.743428 0.743428 0.250818 O\n0.677090 0.677090 0.600498 O\n0.971120 0.971120 0.177864 O\n0.260510 0.260510 0.748801 O\n0.121912 0.121912 0.454320 O\n0.402345 0.402345 0.030552 O\n0.542229 0.542229 0.317216 O\n0.835083 0.835083 0.876685 O\n",
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{
"id": "mp-1193180",
"created_at": "2022-09-04T14:42:00.141405Z",
"structure_string": "Ti2 Ni21 B6\n1.0\n0.000000 5.237030 5.237030\n5.237030 0.000000 5.237030\n5.237030 5.237030 0.000000\nTi Ni B\n2 21 6\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Ni\n0.616706 0.616706 0.149883 Ni\n0.616706 0.149883 0.616706 Ni\n0.149883 0.616706 0.616706 Ni\n0.616706 0.616706 0.616706 Ni\n0.383294 0.383294 0.850117 Ni\n0.383294 0.850117 0.383294 Ni\n0.850117 0.383294 0.383294 Ni\n0.383294 0.383294 0.383294 Ni\n0.000000 0.000000 0.339654 Ni\n0.660346 0.000000 0.339654 Ni\n0.000000 0.660346 0.339654 Ni\n0.660346 0.339654 0.000000 Ni\n0.000000 0.339654 0.000000 Ni\n0.000000 0.339654 0.660346 Ni\n0.339654 0.660346 0.000000 Ni\n0.339654 0.000000 0.660346 Ni\n0.339654 0.000000 0.000000 Ni\n0.000000 0.000000 0.660346 Ni\n0.000000 0.660346 0.000000 Ni\n0.660346 0.000000 0.000000 Ni\n0.730796 0.730796 0.269204 B\n0.269204 0.730796 0.269204 B\n0.730796 0.269204 0.269204 B\n0.269204 0.269204 0.730796 B\n0.730796 0.269204 0.730796 B\n0.269204 0.730796 0.730796 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ti",
"Ni",
"B"
],
"chemical_system": "B-Ni-Ti",
"density": 8.053141863281027,
"density_atomic": 0.10095150945561021,
"volume": 287.2666308446998,
"volume_molar": 5.965379608957725,
"formula_full": "Ti2 Ni21 B6",
"formula_reduced": "Ti2(Ni7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -187.81740424,
"energy_per_atom": -6.476462215172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.81740424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2073704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.648000Z",
"spacegroup": 225
},
{
"id": "mp-1200769",
"created_at": "2022-09-04T14:42:00.147974Z",
"structure_string": "Yb3 Ga24 Cu12\n1.0\n-4.511284 4.511284 7.713882\n4.511284 -4.511284 7.713882\n4.511284 4.511284 -7.713882\nYb Ga Cu\n3 24 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.340854 0.340854 0.000000 Yb\n0.659146 0.659146 0.000000 Yb\n0.343617 0.996716 0.653099 Ga\n0.343617 0.690518 0.346901 Ga\n0.996716 0.343617 0.653099 Ga\n0.690518 0.343617 0.346901 Ga\n0.656383 0.003284 0.346901 Ga\n0.656383 0.309482 0.653099 Ga\n0.003284 0.656383 0.346901 Ga\n0.309482 0.656383 0.653099 Ga\n0.052841 0.840133 0.212708 Ga\n0.627425 0.840133 0.787292 Ga\n0.840133 0.627425 0.787292 Ga\n0.840133 0.052841 0.212708 Ga\n0.947159 0.159867 0.787292 Ga\n0.372575 0.159867 0.212708 Ga\n0.159867 0.372575 0.212708 Ga\n0.159867 0.947159 0.787292 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.349494 0.349494 Ga\n0.000000 0.650506 0.650506 Ga\n0.349494 0.000000 0.349494 Ga\n0.650506 0.000000 0.650506 Ga\n0.287019 0.500000 0.787019 Cu\n0.712981 0.500000 0.212981 Cu\n0.500000 0.712981 0.212981 Cu\n0.500000 0.287019 0.787019 Cu\n0.173026 0.173026 0.506909 Cu\n0.666117 0.666117 0.493091 Cu\n0.173026 0.666117 0.000000 Cu\n0.666117 0.173026 0.000000 Cu\n0.826974 0.826974 0.493091 Cu\n0.333883 0.333883 0.506909 Cu\n0.826974 0.333883 0.000000 Cu\n0.333883 0.826974 0.000000 Cu\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Yb",
"density": 7.814060889449541,
"density_atomic": 0.06210567526320533,
"volume": 627.9619347944785,
"volume_molar": 9.69660298270331,
"formula_full": "Yb3 Ga24 Cu12",
"formula_reduced": "Yb(Ga2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -132.75520642,
"energy_per_atom": -3.403979651794872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.75520642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.086000Z",
"spacegroup": 139
}
]
}