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{
"id": "mp-1093993",
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{
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"structure_string": "Mo16 O44\n1.0\n5.542087 0.000000 0.000000\n0.000000 6.862529 0.000000\n0.000000 0.000000 24.966221\nMo O\n16 44\ndirect\n0.263350 0.128624 0.205239 Mo\n0.763350 0.871376 0.794761 Mo\n0.263350 0.371376 0.705239 Mo\n0.763350 0.628624 0.294761 Mo\n0.744822 0.804927 0.147407 Mo\n0.244822 0.195073 0.852593 Mo\n0.744822 0.695073 0.647407 Mo\n0.244822 0.304927 0.352593 Mo\n0.249039 0.482983 0.087166 Mo\n0.749039 0.517017 0.912834 Mo\n0.249039 0.017017 0.587166 Mo\n0.749039 0.982983 0.412834 Mo\n0.748683 0.158946 0.029138 Mo\n0.248683 0.841054 0.970862 Mo\n0.748683 0.341054 0.529138 Mo\n0.248683 0.658946 0.470862 Mo\n0.985961 0.991722 0.997859 O\n0.485961 0.008278 0.002141 O\n0.985961 0.508278 0.497859 O\n0.485961 0.491722 0.502141 O\n0.242145 0.341088 0.163842 O\n0.742145 0.658912 0.836158 O\n0.242145 0.158912 0.663842 O\n0.742145 0.841088 0.336158 O\n0.737057 0.677259 0.223955 O\n0.237057 0.322741 0.776045 O\n0.737057 0.822741 0.723955 O\n0.237057 0.177259 0.276045 O\n0.016998 0.316073 0.061000 O\n0.516998 0.683927 0.939000 O\n0.016998 0.183927 0.561000 O\n0.516998 0.816073 0.439000 O\n0.010576 0.663369 0.934258 O\n0.510576 0.336631 0.065742 O\n0.010576 0.836631 0.434258 O\n0.510576 0.163369 0.565742 O\n0.971581 0.640368 0.122731 O\n0.471581 0.359632 0.877269 O\n0.971581 0.859632 0.622731 O\n0.471581 0.140368 0.377269 O\n0.975486 0.325382 0.872179 O\n0.475486 0.674618 0.127821 O\n0.975486 0.174618 0.372179 O\n0.475486 0.825382 0.627821 O\n0.032436 0.962873 0.186277 O\n0.532436 0.037127 0.813723 O\n0.032436 0.537127 0.686277 O\n0.532436 0.462873 0.313723 O\n0.048848 0.983724 0.807226 O\n0.548848 0.016276 0.192774 O\n0.048848 0.516276 0.307226 O\n0.548848 0.483724 0.692774 O\n0.247208 0.658419 0.030776 O\n0.747208 0.341581 0.969224 O\n0.247208 0.841581 0.530776 O\n0.747208 0.158419 0.469224 O\n0.752208 0.982731 0.093854 O\n0.252208 0.017269 0.906146 O\n0.752208 0.517269 0.593854 O\n0.252208 0.482731 0.406146 O\n",
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"formula_full": "Mo16 O44",
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"spacegroup": 33
},
{
"id": "mp-1189442",
"created_at": "2022-09-04T14:47:24.887523Z",
"structure_string": "Tm12 Pt4\n1.0\n6.444818 0.000000 0.000000\n0.000000 6.946620 0.000000\n0.000000 0.000000 9.426448\nTm Pt\n12 4\ndirect\n0.320225 0.681331 0.060872 Tm\n0.179775 0.181331 0.439128 Tm\n0.679775 0.318669 0.560872 Tm\n0.820225 0.818669 0.939128 Tm\n0.679775 0.318669 0.939128 Tm\n0.820225 0.818669 0.560872 Tm\n0.320225 0.681331 0.439128 Tm\n0.179775 0.181331 0.060872 Tm\n0.869000 0.526460 0.250000 Tm\n0.631000 0.026460 0.250000 Tm\n0.131000 0.473540 0.750000 Tm\n0.369000 0.973540 0.750000 Tm\n0.048455 0.889958 0.250000 Pt\n0.451545 0.389958 0.250000 Pt\n0.951545 0.110042 0.750000 Pt\n0.548455 0.610042 0.750000 Pt\n",
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{
"id": "mp-23311",
"created_at": "2022-09-04T14:47:20.355770Z",
"structure_string": "Eu10 Br20\n1.0\n11.620542 0.000000 0.000000\n0.000000 11.620542 0.000000\n0.000000 0.000000 7.201288\nEu Br\n10 20\ndirect\n0.500000 0.000000 0.147789 Eu\n0.000000 0.500000 0.852211 Eu\n0.836630 0.852218 0.751553 Eu\n0.352218 0.663370 0.751553 Eu\n0.647782 0.336630 0.751553 Eu\n0.163370 0.147782 0.751553 Eu\n0.663370 0.647782 0.248447 Eu\n0.147782 0.836630 0.248447 Eu\n0.852218 0.163370 0.248447 Eu\n0.336630 0.352218 0.248447 Eu\n0.000000 0.000000 0.500000 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.707104 0.089439 0.902922 Br\n0.589439 0.792896 0.902922 Br\n0.410561 0.207104 0.902922 Br\n0.292896 0.910561 0.902922 Br\n0.792896 0.410561 0.097078 Br\n0.910561 0.707104 0.097078 Br\n0.209174 0.402309 0.622866 Br\n0.902309 0.290826 0.622866 Br\n0.097691 0.709174 0.622866 Br\n0.790826 0.597691 0.622866 Br\n0.290826 0.097691 0.377134 Br\n0.597691 0.209174 0.377134 Br\n0.402309 0.790826 0.377134 Br\n0.709174 0.902309 0.377134 Br\n0.207104 0.589439 0.097078 Br\n0.089439 0.292896 0.097078 Br\n",
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{
"id": "mp-568233",
"created_at": "2022-09-04T14:47:19.744838Z",
"structure_string": "Cd2 I4\n1.0\n14.824242 -2.167027 0.000000\n14.824242 2.167027 0.000000\n14.507463 0.000000 3.740009\nCd I\n2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.205628 0.205628 0.205628 I\n0.627711 0.627711 0.627711 I\n0.794372 0.794372 0.794372 I\n0.372289 0.372289 0.372289 I\n",
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{
"id": "mp-1094432",
"created_at": "2022-09-04T14:47:17.057986Z",
"structure_string": "Mg2 Zn4\n1.0\n1.472613 5.319645 0.000000\n-1.472613 5.319645 0.000000\n0.000000 1.692257 6.418808\nMg Zn\n2 4\ndirect\n0.525660 0.525660 0.205322 Mg\n0.474340 0.474340 0.794678 Mg\n0.802509 0.802509 0.142354 Zn\n0.147682 0.147682 0.468692 Zn\n0.852318 0.852318 0.531308 Zn\n0.197491 0.197491 0.857646 Zn\n",
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{
"id": "mp-573812",
"created_at": "2022-09-04T14:47:19.872826Z",
"structure_string": "Cs12 As44\n1.0\n7.867437 6.779625 0.000000\n-7.867437 6.779625 0.000000\n0.000000 1.762252 19.833505\nCs As\n12 44\ndirect\n0.289179 0.797008 0.609404 Cs\n0.529596 0.695132 0.371208 Cs\n0.470404 0.304868 0.628792 Cs\n0.975063 0.255388 0.620412 Cs\n0.744612 0.024937 0.879588 Cs\n0.710821 0.202992 0.390596 Cs\n0.304868 0.470404 0.128792 Cs\n0.797008 0.289179 0.109404 Cs\n0.695132 0.529596 0.871208 Cs\n0.255388 0.975063 0.120412 Cs\n0.202992 0.710821 0.890596 Cs\n0.024937 0.744612 0.379588 Cs\n0.975726 0.714686 0.744789 As\n0.285314 0.024274 0.755211 As\n0.094099 0.069913 0.818937 As\n0.397147 0.336215 0.445924 As\n0.166077 0.442133 0.313656 As\n0.989998 0.362891 0.897304 As\n0.748340 0.524313 0.506252 As\n0.881885 0.728854 0.019581 As\n0.930087 0.905901 0.681063 As\n0.024274 0.285314 0.255211 As\n0.850975 0.947454 0.059455 As\n0.251660 0.475687 0.493748 As\n0.607787 0.932202 0.069718 As\n0.905901 0.930087 0.181063 As\n0.947454 0.850975 0.559455 As\n0.442133 0.166077 0.813656 As\n0.650495 0.624423 0.178996 As\n0.728854 0.881885 0.519581 As\n0.663785 0.602853 0.054076 As\n0.375577 0.349505 0.321004 As\n0.392213 0.067798 0.930282 As\n0.349505 0.375577 0.821004 As\n0.052546 0.149025 0.440545 As\n0.475687 0.251660 0.993748 As\n0.010002 0.637109 0.102696 As\n0.624423 0.650495 0.678996 As\n0.114009 0.310192 0.798559 As\n0.602853 0.663785 0.554076 As\n0.362891 0.989998 0.397304 As\n0.714686 0.975726 0.244789 As\n0.637109 0.010002 0.602696 As\n0.149025 0.052546 0.940545 As\n0.069913 0.094099 0.318937 As\n0.067798 0.392213 0.430282 As\n0.689808 0.885991 0.701441 As\n0.932202 0.607787 0.569718 As\n0.310192 0.114009 0.298559 As\n0.118115 0.271146 0.980419 As\n0.271146 0.118115 0.480419 As\n0.833923 0.557867 0.686344 As\n0.336215 0.397147 0.945924 As\n0.885991 0.689808 0.201441 As\n0.557867 0.833923 0.186344 As\n0.524313 0.748340 0.006252 As\n",
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{
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"structure_string": "Mg1 Hg3\n1.0\n3.511034 0.000000 0.000000\n0.000000 5.216129 0.000000\n0.000000 0.000000 5.315846\nMg Hg\n1 3\ndirect\n0.000000 0.500000 0.335457 Mg\n0.500000 0.000000 0.488776 Hg\n0.000000 0.000000 0.007185 Hg\n0.500000 0.500000 0.835247 Hg\n",
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{
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{
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{
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"structure_string": "Mg2 Zn2\n1.0\n1.539936 -2.667247 0.000000\n1.539936 2.667247 0.000000\n0.000000 0.000000 9.160490\nMg Zn\n2 2\ndirect\n0.333333 0.666667 0.643243 Mg\n0.666667 0.333333 0.356757 Mg\n0.666667 0.333333 0.889837 Zn\n0.333333 0.666667 0.110163 Zn\n",
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"formula_full": "Mg2 Zn2",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy": -5.68653074,
"energy_per_atom": -1.421632685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.68653074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.635000Z",
"spacegroup": 164
},
{
"id": "mp-1008926",
"created_at": "2022-09-04T14:47:26.761765Z",
"structure_string": "Cr1 Te1\n1.0\n0.000000 3.121830 3.121830\n3.121830 0.000000 3.121830\n3.121830 3.121830 0.000000\nCr Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cr",
"Te"
],
"chemical_system": "Cr-Te",
"density": 4.9010400794701905,
"density_atomic": 0.03286792223124082,
"volume": 60.84960241566498,
"volume_molar": 18.32224354685853,
"formula_full": "Cr1 Te1",
"formula_reduced": "CrTe",
"formula_anonymous": "AB",
"energy": -12.9713547,
"energy_per_atom": -6.48567735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.5493547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.313000Z",
"spacegroup": 216
}
]
}