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{
"id": "mp-1221530",
"created_at": "2022-09-04T14:43:57.031785Z",
"structure_string": "Mn2 Zn8 S10\n1.0\n1.938000 16.782093 0.000000\n-1.938000 16.782093 0.000000\n0.000000 0.004205 6.349264\nMn Zn S\n2 8 10\ndirect\n0.867276 0.867276 0.001375 Mn\n0.266261 0.266261 0.001109 Mn\n0.933579 0.933579 0.499714 Zn\n0.333296 0.333296 0.499380 Zn\n0.733003 0.733003 0.499854 Zn\n0.133308 0.133308 0.499849 Zn\n0.533353 0.533353 0.499822 Zn\n0.466980 0.466980 0.999619 Zn\n0.666307 0.666307 0.999460 Zn\n0.066662 0.066662 0.999353 Zn\n0.934532 0.934533 0.872766 S\n0.333303 0.333303 0.867770 S\n0.731906 0.731906 0.870540 S\n0.133178 0.133178 0.874404 S\n0.533449 0.533449 0.874393 S\n0.466601 0.466601 0.373963 S\n0.866715 0.866715 0.379195 S\n0.266665 0.266665 0.379260 S\n0.666635 0.666635 0.373797 S\n0.066636 0.066636 0.374377 S\n",
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{
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"structure_string": "Na2 Co4 H6 Se4 O20\n1.0\n-0.000448 -6.523337 0.000618\n-4.065018 3.261958 -5.730123\n8.175086 0.001122 -3.862363\nNa Co H Se O\n2 4 6 4 20\ndirect\n0.252049 0.504072 0.746800 Na\n0.752029 0.504058 0.246791 Na\n0.249671 0.005914 0.249965 Co\n0.256463 0.005950 0.749933 Co\n0.749847 0.006048 0.749956 Co\n0.756149 0.006019 0.249827 Co\n0.109948 0.219517 0.422143 H\n0.609668 0.219486 0.921983 H\n0.387692 0.776027 0.078233 H\n0.888051 0.776231 0.578240 H\n0.492937 0.986325 0.009331 H\n0.993262 0.986530 0.509287 H\n0.148928 0.297629 0.054411 Se\n0.648924 0.297631 0.554338 Se\n0.355308 0.710551 0.438300 Se\n0.855358 0.710646 0.938377 Se\n0.075834 0.151275 0.881220 O\n0.575631 0.151141 0.381182 O\n0.430836 0.861881 0.608771 O\n0.931152 0.862014 0.108850 O\n0.039637 0.078964 0.385663 O\n0.539200 0.078935 0.885564 O\n0.459126 0.918772 0.109394 O\n0.959486 0.918944 0.609493 O\n0.260232 0.520684 0.020485 O\n0.760470 0.520670 0.520398 O\n0.244558 0.488996 0.474297 O\n0.744332 0.489099 0.974392 O\n0.413475 0.251817 0.648002 O\n0.913336 0.251660 0.148044 O\n0.838624 0.251826 0.648092 O\n0.338659 0.252020 0.148284 O\n0.088892 0.754073 0.842682 O\n0.589062 0.754264 0.342728 O\n0.665142 0.754345 0.842889 O\n0.165031 0.753990 0.342654 O\n",
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"formula_full": "Na2 Co4 H6 Se4 O20",
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{
"id": "mp-542281",
"created_at": "2022-09-04T14:43:54.169597Z",
"structure_string": "K2 Gd2 Te8\n1.0\n6.859354 0.000000 0.000000\n0.000000 6.859354 0.000000\n0.000000 0.000000 8.947984\nK Gd Te\n2 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Gd\n0.353495 0.853495 0.289299 Te\n0.146505 0.353495 0.289299 Te\n0.853495 0.646505 0.289299 Te\n0.353495 0.146505 0.710701 Te\n0.646505 0.853495 0.710701 Te\n0.646505 0.146505 0.289299 Te\n0.853495 0.353495 0.710701 Te\n0.146505 0.646505 0.710701 Te\n",
"nsites": 12,
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"formula_full": "K2 Gd2 Te8",
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"spacegroup": 125
},
{
"id": "mp-1094081",
"created_at": "2022-09-04T14:43:50.296725Z",
"structure_string": "Rb2 Ce2 Fe4 O11\n1.0\n4.018641 -7.878733 0.000000\n4.018641 7.878733 0.000000\n0.000000 0.000000 3.927944\nRb Ce Fe O\n2 2 4 11\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.735748 0.735748 0.500000 Ce\n0.264252 0.264252 0.500000 Ce\n0.129457 0.870543 0.000000 Fe\n0.870543 0.129457 0.000000 Fe\n0.374300 0.625700 0.000000 Fe\n0.625700 0.374300 0.000000 Fe\n0.856204 0.669594 0.000000 O\n0.330406 0.143796 0.000000 O\n0.143796 0.330406 0.000000 O\n0.669594 0.856204 0.000000 O\n0.086812 0.913188 0.500000 O\n0.913188 0.086812 0.500000 O\n0.394739 0.605261 0.500000 O\n0.605261 0.394739 0.500000 O\n0.249878 0.750122 0.000000 O\n0.750122 0.249878 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 248.73155045077746,
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"formula_full": "Rb2 Ce2 Fe4 O11",
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"energy": -146.24623493,
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"updated_at": "2021-11-28T01:36:19.737000Z",
"spacegroup": 65
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{
"id": "mp-754624",
"created_at": "2022-09-04T14:43:40.772990Z",
"structure_string": "Al4 O6\n1.0\n4.731079 -2.424400 0.000000\n4.731079 2.424400 0.000000\n3.488715 0.000000 4.011195\nAl O\n4 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.693266 0.693266 0.693266 Al\n0.306734 0.306734 0.306734 Al\n0.720600 0.107473 0.396357 O\n0.603643 0.279400 0.892527 O\n0.892527 0.603643 0.279400 O\n0.107473 0.396357 0.720600 O\n0.396357 0.720600 0.107473 O\n0.279400 0.892527 0.603643 O\n",
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"volume": 92.01703734609896,
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"formula_full": "Al4 O6",
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"energy": -78.28062417,
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"spacegroup": 148
},
{
"id": "mp-570117",
"created_at": "2022-09-04T14:43:50.156078Z",
"structure_string": "Er1 Tl1 Se2\n1.0\n7.895557 -2.080038 0.000000\n7.895557 2.080038 0.000000\n7.347583 0.000000 3.560814\nEr Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Tl\n0.733651 0.733651 0.733651 Se\n0.266349 0.266349 0.266349 Se\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Er1 Tl1 Se2",
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"spacegroup": 166
},
{
"id": "mp-1521521",
"created_at": "2022-09-04T14:43:39.708840Z",
"structure_string": "K1 Sm1 Ti1 Sn1 O6\n1.0\n0.000000 -3.996615 -3.996615\n3.996615 0.000000 -3.996615\n3.996615 -3.996615 0.000000\nK Sm Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744112 0.255888 0.255888 O\n0.255888 0.744112 0.744112 O\n0.744112 0.255888 0.744112 O\n0.255888 0.744112 0.255888 O\n0.744112 0.744112 0.255888 O\n0.255888 0.255888 0.744112 O\n",
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"formula_full": "K1 Sm1 Ti1 Sn1 O6",
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{
"id": "mp-555763",
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"structure_string": "Zn3 S3\n1.0\n9.515045 -1.926320 0.000000\n9.515045 1.926320 0.000000\n9.125062 0.000000 3.313615\nZn S\n3 3\ndirect\n0.000011 0.000011 0.000011 Zn\n0.777772 0.777772 0.777772 Zn\n0.555555 0.555555 0.555555 Zn\n0.916667 0.916667 0.916667 S\n0.472195 0.472195 0.472195 S\n0.694475 0.694475 0.694475 S\n",
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{
"id": "mp-759826",
"created_at": "2022-09-04T14:43:40.926679Z",
"structure_string": "Li12 Mn4 P8 O32\n1.0\n0.000124 5.899965 -0.000098\n0.136839 0.000161 -9.589710\n-10.087570 -0.000137 -4.480836\nLi Mn P O\n12 4 8 32\ndirect\n0.750000 0.982771 0.935246 Li\n0.749999 0.482779 0.935241 Li\n0.250002 0.017245 0.064749 Li\n0.250004 0.517240 0.064744 Li\n0.749999 0.859547 0.773734 Li\n0.749996 0.359547 0.773729 Li\n0.250002 0.140468 0.226280 Li\n0.250006 0.640444 0.226283 Li\n0.999996 0.000015 0.500005 Li\n0.999995 0.499982 0.500005 Li\n0.500009 0.000013 0.500008 Li\n0.500009 0.499980 0.500008 Li\n0.250003 0.657948 0.721846 Mn\n0.749976 0.842099 0.278100 Mn\n0.250019 0.157872 0.721951 Mn\n0.749990 0.341996 0.278172 Mn\n0.249975 0.855460 0.899582 P\n0.249979 0.355521 0.899576 P\n0.750014 0.144512 0.100415 P\n0.750008 0.644500 0.100428 P\n0.750007 0.741708 0.586280 P\n0.750016 0.241695 0.586318 P\n0.249998 0.258291 0.413733 P\n0.249989 0.758316 0.413668 P\n0.749990 0.681048 0.953018 O\n0.749985 0.181042 0.953013 O\n0.250014 0.318962 0.046980 O\n0.250017 0.818939 0.046977 O\n0.250006 0.700803 0.880116 O\n0.250004 0.200787 0.880235 O\n0.749993 0.299220 0.119799 O\n0.749998 0.799235 0.119782 O\n0.750005 0.085423 0.583138 O\n0.750006 0.585420 0.583135 O\n0.250000 0.914577 0.416879 O\n0.250000 0.414580 0.416871 O\n0.250000 0.124739 0.556858 O\n0.249997 0.624739 0.556779 O\n0.750002 0.875257 0.443149 O\n0.750006 0.375231 0.443178 O\n0.040436 0.956122 0.829627 O\n0.040432 0.456157 0.829588 O\n0.459490 0.956146 0.829606 O\n0.459503 0.456177 0.829569 O\n0.540487 0.043853 0.170417 O\n0.540473 0.543852 0.170418 O\n0.959559 0.043865 0.170405 O\n0.959556 0.543855 0.170410 O\n0.542509 0.778577 0.656660 O\n0.542501 0.278567 0.656682 O\n0.957521 0.778566 0.656668 O\n0.957549 0.278549 0.656693 O\n0.042511 0.221433 0.343324 O\n0.042454 0.721457 0.343296 O\n0.457480 0.221422 0.343333 O\n0.457518 0.721442 0.343306 O\n",
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"formula_full": "Li12 Mn4 P8 O32",
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{
"id": "mp-1210373",
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"structure_string": "Na4 Ca2 C4 O12\n1.0\n2.610945 -4.522289 0.000000\n2.610945 4.522289 0.000000\n0.000000 0.000000 11.538080\nNa Ca C O\n4 2 4 12\ndirect\n0.666667 0.333333 0.692662 Na\n0.333333 0.666667 0.192662 Na\n0.666667 0.333333 0.361959 Na\n0.333333 0.666667 0.861959 Na\n0.000000 0.000000 0.020996 Ca\n0.000000 0.000000 0.520996 Ca\n0.666667 0.333333 0.002856 C\n0.333333 0.666667 0.502856 C\n0.000000 0.000000 0.744798 C\n0.000000 0.000000 0.244798 C\n0.522672 0.045345 0.002403 O\n0.522672 0.477328 0.002403 O\n0.477328 0.954655 0.502403 O\n0.954655 0.477328 0.002403 O\n0.477328 0.522672 0.502403 O\n0.045345 0.522672 0.502403 O\n0.143419 0.286837 0.739840 O\n0.143419 0.856581 0.739840 O\n0.856581 0.713163 0.239840 O\n0.713163 0.856581 0.739840 O\n0.856581 0.143419 0.239840 O\n0.286837 0.143419 0.239840 O\n",
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{
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"created_at": "2022-09-04T14:43:43.045865Z",
"structure_string": "Li1 Mg6 Bi1 O8\n1.0\n8.866713 0.000000 0.000000\n0.000000 4.443608 0.000000\n0.000000 0.000000 4.443608\nLi Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.223581 0.000000 0.500000 Mg\n0.776419 -0.000000 0.500000 Mg\n0.223581 0.500000 0.000000 Mg\n0.776419 0.500000 -0.000000 Mg\n0.500000 -0.000000 0.000000 Bi\n0.236784 0.000000 0.000000 O\n0.763216 -0.000000 -0.000000 O\n0.253686 0.500000 0.500000 O\n0.746314 0.500000 0.500000 O\n-0.000000 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",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Mg-O",
"density": 4.64500724612918,
"density_atomic": 0.09138730103143698,
"volume": 175.07902979316617,
"volume_molar": 6.589691009616753,
"formula_full": "Li1 Mg6 Bi1 O8",
"formula_reduced": "LiMg6BiO8",
"formula_anonymous": "ABC6D8",
"energy": -96.30604698,
"energy_per_atom": -6.01912793625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.81004698,
"band_gap": 4.667599999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.305000Z",
"spacegroup": 123
},
{
"id": "mp-1099253",
"created_at": "2022-09-04T14:43:39.748482Z",
"structure_string": "Mg6 Ni2 O8\n1.0\n4.245803 0.000000 4.245803\n-4.245803 4.245803 0.000000\n-4.245803 0.000000 4.245803\nMg Ni O\n6 2 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.750000 0.500000 0.750000 O\n0.250000 0.500000 0.250000 O\n0.250000 0.000000 0.750000 O\n0.750000 0.000000 0.250000 O\n0.250000 0.000000 0.250000 O\n0.750000 0.000000 0.750000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.243769145430393,
"density_atomic": 0.10452266354021265,
"volume": 153.07684915477085,
"volume_molar": 5.761564579420732,
"formula_full": "Mg6 Ni2 O8",
"formula_reduced": "Mg3NiO4",
"formula_anonymous": "AB3C4",
"energy": -102.4338821,
"energy_per_atom": -6.40211763125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.8558821,
"band_gap": 3.2945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.304000Z",
"spacegroup": 221
}
]
}