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{
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{
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{
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"formula_full": "Ba1 Na2 Ca1",
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{
"id": "mp-582619",
"created_at": "2022-09-04T14:39:45.441004Z",
"structure_string": "Cd6 I12\n1.0\n2.172286 -3.762510 0.000000\n2.172286 3.762510 0.000000\n0.000000 0.000000 44.016079\nCd I\n6 12\ndirect\n0.333333 0.666667 0.536780 Cd\n0.333333 0.666667 0.041399 Cd\n0.000000 0.000000 0.632197 Cd\n0.333333 0.666667 0.208008 Cd\n0.666667 0.333333 0.373857 Cd\n0.333333 0.666667 0.874370 Cd\n0.000000 0.000000 0.169528 I\n0.333333 0.666667 0.413244 I\n0.666667 0.333333 0.080823 I\n0.666667 0.333333 0.913798 I\n0.333333 0.666667 0.667133 I\n0.000000 0.000000 0.335373 I\n0.000000 0.000000 0.002899 I\n0.666667 0.333333 0.582277 I\n0.666667 0.333333 0.247413 I\n0.000000 0.000000 0.835824 I\n0.000000 0.000000 0.499029 I\n0.666667 0.333333 0.736048 I\n",
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{
"id": "mp-1299593",
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"structure_string": "Li6 Mn6 Te2 O16\n1.0\n-1.682609 6.045053 -0.039260\n-1.686584 2.723126 5.393992\n10.425202 -0.027687 -0.024639\nLi Mn Te O\n6 6 2 16\ndirect\n0.215178 0.758226 0.738246 Li\n0.785305 0.240763 0.261825 Li\n0.751813 0.746541 0.749957 Li\n0.248231 0.253005 0.250100 Li\n0.260839 0.716212 0.238019 Li\n0.739708 0.283678 0.761962 Li\n0.999086 0.500404 0.000065 Mn\n0.500498 0.000126 0.500286 Mn\n0.499477 0.000330 0.999805 Mn\n0.000648 0.000151 0.500402 Mn\n0.499369 0.499815 0.999768 Mn\n0.000265 0.499964 0.499958 Mn\n0.500285 0.500000 0.499985 Te\n0.999734 0.000061 0.999908 Te\n0.672269 0.615236 0.896358 O\n0.114956 0.172048 0.396587 O\n0.885759 0.827993 0.603555 O\n0.326766 0.384974 0.103587 O\n0.163601 0.601096 0.392516 O\n0.673717 0.111034 0.887207 O\n0.595894 0.614835 0.379086 O\n0.113544 0.098533 0.879738 O\n0.101788 0.663939 0.891302 O\n0.610869 0.173712 0.387082 O\n0.325785 0.888978 0.112493 O\n0.836885 0.399111 0.607575 O\n0.885813 0.901637 0.120035 O\n0.404590 0.385293 0.620952 O\n0.389882 0.826188 0.613093 O\n0.897439 0.336118 0.108536 O\n",
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{
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"structure_string": "Zn6 Rh2\n1.0\n2.723567 -4.717357 0.000000\n2.723567 4.717357 0.000000\n0.000000 0.000000 4.404182\nZn Rh\n6 2\ndirect\n0.168083 0.336167 0.250000 Zn\n0.663833 0.831917 0.250000 Zn\n0.168083 0.831917 0.250000 Zn\n0.831917 0.663833 0.750000 Zn\n0.336167 0.168083 0.750000 Zn\n0.831917 0.168083 0.750000 Zn\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
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{
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"structure_string": "C8\n1.0\n2.437810 -2.791910 0.000000\n2.437810 2.791910 0.000000\n0.000000 0.000000 4.272736\nC\n8\ndirect\n0.149233 0.850767 0.318941 C\n0.850767 0.149233 0.681059 C\n0.850767 0.149233 0.318941 C\n0.149233 0.850767 0.681059 C\n0.500000 0.000000 0.842957 C\n0.500000 0.000000 0.157043 C\n0.000000 0.500000 0.157043 C\n0.000000 0.500000 0.842957 C\n",
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{
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"structure_string": "Sr8 Li12 Nb4 N16\n1.0\n7.056277 0.000000 0.000000\n0.000000 8.748231 0.000000\n0.000000 0.000000 9.034442\nSr Li Nb N\n8 12 4 16\ndirect\n0.000000 0.243274 0.754330 Sr\n0.000000 0.756726 0.245670 Sr\n0.500000 0.743274 0.745670 Sr\n0.500000 0.256726 0.254330 Sr\n0.259485 0.000000 0.000000 Sr\n0.240515 0.500000 0.500000 Sr\n0.740515 0.000000 0.000000 Sr\n0.759485 0.500000 0.500000 Sr\n0.237485 0.017785 0.365370 Li\n0.237485 0.982215 0.634630 Li\n0.262515 0.517785 0.134630 Li\n0.262515 0.482215 0.865370 Li\n0.762515 0.982215 0.634630 Li\n0.762515 0.017785 0.365370 Li\n0.737485 0.482215 0.865370 Li\n0.737485 0.517785 0.134630 Li\n0.000000 0.205279 0.421829 Li\n0.000000 0.794721 0.578171 Li\n0.500000 0.705279 0.078171 Li\n0.500000 0.294721 0.921829 Li\n0.000000 0.285510 0.137669 Nb\n0.000000 0.714490 0.862331 Nb\n0.500000 0.785510 0.362331 Nb\n0.500000 0.214490 0.637669 Nb\n0.234808 0.302044 0.018907 N\n0.234808 0.697956 0.981093 N\n0.265192 0.802044 0.481093 N\n0.265192 0.197956 0.518907 N\n0.765192 0.697956 0.981093 N\n0.765192 0.302044 0.018907 N\n0.734808 0.197956 0.518907 N\n0.734808 0.802044 0.481093 N\n0.000000 0.072122 0.221099 N\n0.000000 0.927878 0.778901 N\n0.500000 0.572122 0.278901 N\n0.500000 0.427878 0.721099 N\n0.000000 0.453330 0.284405 N\n0.000000 0.546670 0.715595 N\n0.500000 0.953330 0.215595 N\n0.500000 0.046670 0.784405 N\n",
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{
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"structure_string": "Ba1 Ca1 Sn1 W1 O6\n1.0\n0.000000 -4.225850 -4.225850\n4.225850 -0.000000 -4.225850\n4.225850 -4.225850 0.000000\nBa Ca Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730917 0.269083 0.269083 O\n0.269083 0.730917 0.730917 O\n0.730917 0.269083 0.730917 O\n0.269083 0.730917 0.269083 O\n0.730917 0.730917 0.269083 O\n0.269083 0.269083 0.730917 O\n",
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{
"id": "mp-768851",
"created_at": "2022-09-04T14:39:21.788406Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n1.465962 0.846934 4.820618\n5.866106 0.001780 -0.001002\n-2.929969 10.156808 0.000525\nLi Al Cr O\n8 2 6 16\ndirect\n0.999982 0.124986 0.749787 Li\n0.999685 0.999914 0.001063 Li\n0.000591 0.248550 0.498847 Li\n0.999970 0.375023 0.250004 Li\n0.000046 0.624994 0.750202 Li\n0.999394 0.501437 0.001145 Li\n0.000315 0.750091 0.498930 Li\n0.999981 0.875011 0.250011 Li\n0.500235 0.812711 0.373200 Al\n0.499742 0.937285 0.126801 Al\n0.499872 0.062341 0.877132 Cr\n0.499807 0.185751 0.623594 Cr\n0.499665 0.310319 0.373266 Cr\n0.500226 0.564243 0.876405 Cr\n0.500261 0.439695 0.126744 Cr\n0.500174 0.687646 0.622869 Cr\n0.283033 0.073947 0.306704 O\n0.720240 0.028789 0.436139 O\n0.272882 0.336973 0.811083 O\n0.727353 0.288654 0.940499 O\n0.720136 0.154086 0.186738 O\n0.278085 0.204197 0.065186 O\n0.272655 0.461381 0.559517 O\n0.727177 0.413006 0.688911 O\n0.279774 0.595945 0.313270 O\n0.721875 0.545778 0.434803 O\n0.272809 0.837040 0.810062 O\n0.721523 0.792767 0.947709 O\n0.279773 0.721220 0.063852 O\n0.278542 0.957226 0.552288 O\n0.716934 0.676044 0.193307 O\n0.727266 0.912950 0.689932 O\n",
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{
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"structure_string": "Mg1 Sb4 O8\n1.0\n5.364177 -3.442336 0.000000\n5.364177 3.442336 0.000000\n3.155137 0.000000 5.537976\nMg Sb O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.286818 0.740769 0.740769 O\n0.259231 0.259231 0.713182 O\n0.713182 0.259231 0.259231 O\n0.259231 0.713182 0.259231 O\n0.267535 0.267535 0.267535 O\n0.732465 0.732465 0.732465 O\n0.740769 0.286818 0.740769 O\n0.740769 0.740769 0.286818 O\n",
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.408000Z",
"spacegroup": 166
},
{
"id": "mp-1191438",
"created_at": "2022-09-04T14:39:13.443015Z",
"structure_string": "Nd2 Ni12 P7\n1.0\n9.096369 0.000000 0.000000\n0.000000 3.730331 0.000000\n-4.538956 0.000000 7.885664\nNd Ni P\n2 12 7\ndirect\n0.666738 0.000000 0.333335 Nd\n0.333486 0.500000 0.666601 Nd\n0.375803 0.000000 0.434372 Ni\n0.058713 0.000000 0.624597 Ni\n0.565806 0.000000 0.941383 Ni\n0.875220 0.000000 0.147271 Ni\n0.271977 0.000000 0.124667 Ni\n0.852541 0.000000 0.727967 Ni\n0.951844 0.500000 0.378019 Ni\n0.425893 0.500000 0.048247 Ni\n0.621983 0.500000 0.573739 Ni\n0.118716 0.500000 0.213413 Ni\n0.094664 0.500000 0.881303 Ni\n0.786650 0.500000 0.905124 Ni\n0.107876 0.000000 0.401430 P\n0.293558 0.000000 0.891931 P\n0.598423 0.000000 0.706563 P\n0.702679 0.500000 0.103056 P\n0.400375 0.500000 0.297459 P\n0.897072 0.500000 0.599651 P\n0.999983 0.000000 0.999871 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"P"
],
"chemical_system": "Nd-Ni-P",
"density": 7.50662561402112,
"density_atomic": 0.07848119145159176,
"volume": 267.58003556754204,
"volume_molar": 7.673355422635928,
"formula_full": "Nd2 Ni12 P7",
"formula_reduced": "Nd2Ni12P7",
"formula_anonymous": "A2B7C12",
"energy": -132.37838735,
"energy_per_atom": -6.3037327309523805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.37838735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.407000Z",
"spacegroup": 174
}
]
}