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{
"id": "mp-1043132",
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{
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{
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"structure_string": "Y4 Se4 O12 F4\n1.0\n7.003935 0.000000 0.000000\n0.000000 6.675683 0.000000\n0.000000 1.106021 7.216384\nY Se O F\n4 4 12 4\ndirect\n0.360195 0.140840 0.676273 Y\n0.860195 0.859160 0.823727 Y\n0.639805 0.859160 0.323727 Y\n0.139805 0.140840 0.176273 Y\n0.118989 0.649557 0.288723 Se\n0.881011 0.350443 0.711277 Se\n0.381011 0.649557 0.788723 Se\n0.618989 0.350443 0.211277 Se\n0.030957 0.174136 0.851361 O\n0.686353 0.512872 0.359503 O\n0.969043 0.825864 0.148639 O\n0.695122 0.175164 0.720002 O\n0.195122 0.824836 0.779998 O\n0.186353 0.487128 0.140497 O\n0.469043 0.174136 0.351361 O\n0.304878 0.824836 0.279998 O\n0.530957 0.825864 0.648639 O\n0.313647 0.487128 0.640497 O\n0.804878 0.175164 0.220002 O\n0.813647 0.512872 0.859503 O\n0.881520 0.832498 0.524653 F\n0.618480 0.832498 0.024653 F\n0.381520 0.167502 0.975347 F\n0.118480 0.167502 0.475347 F\n",
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{
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{
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"structure_string": "P2 Se6 N4 O2\n1.0\n6.940726 0.271905 2.929129\n3.169590 6.101969 4.382944\n1.608067 1.778250 10.044602\nP Se N O\n2 6 4 2\ndirect\n0.005910 0.085299 0.853681 P\n0.994090 0.914701 0.146319 P\n0.813347 0.500777 0.724234 Se\n0.186653 0.499223 0.275766 Se\n0.826483 0.663148 0.852165 Se\n0.173517 0.336852 0.147835 Se\n0.393782 0.015921 0.727154 Se\n0.606218 0.984079 0.272846 Se\n0.464064 0.175854 0.079006 N\n0.535936 0.824146 0.920994 N\n0.651664 0.304838 0.473699 N\n0.348336 0.695162 0.526301 N\n0.706053 0.328254 0.545028 O\n0.293947 0.671746 0.454972 O\n",
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{
"id": "mp-758414",
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"structure_string": "Ti3 Fe2 Co1 P6 O24\n1.0\n7.351378 -4.336505 0.000000\n7.351378 4.336505 0.000000\n4.793317 0.000000 7.062022\nTi Fe Co P O\n3 2 1 6 24\ndirect\n0.644210 0.644210 0.644210 Ti\n0.857888 0.857888 0.857888 Ti\n0.355001 0.355001 0.355001 Ti\n0.003468 0.003468 0.003468 Fe\n0.501054 0.501054 0.501054 Fe\n0.142926 0.142926 0.142926 Co\n0.541796 0.954985 0.247774 P\n0.247774 0.541796 0.954985 P\n0.954985 0.247774 0.541796 P\n0.044296 0.749334 0.456556 P\n0.749334 0.456556 0.044296 P\n0.456556 0.044296 0.749334 P\n0.314586 0.495604 0.119163 O\n0.119163 0.314586 0.495604 O\n0.495604 0.119163 0.314586 O\n0.741893 0.942180 0.090275 O\n0.391066 0.986718 0.185042 O\n0.566354 0.759466 0.411318 O\n0.090275 0.741893 0.942180 O\n0.411318 0.566354 0.759466 O\n0.997134 0.815436 0.620001 O\n0.759466 0.411318 0.566354 O\n0.052719 0.903406 0.264062 O\n0.815436 0.620001 0.997134 O\n0.185042 0.391066 0.986718 O\n0.942180 0.090275 0.741893 O\n0.238756 0.586608 0.447247 O\n0.986718 0.185042 0.391066 O\n0.586608 0.447247 0.238756 O\n0.903406 0.264062 0.052719 O\n0.447247 0.238756 0.586608 O\n0.620001 0.997134 0.815436 O\n0.264062 0.052719 0.903406 O\n0.512172 0.885319 0.674186 O\n0.885319 0.674186 0.512172 O\n0.674186 0.512172 0.885319 O\n",
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{
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"structure_string": "Y2 Cu1 Ru1\n1.0\n0.000000 3.445151 3.445151\n3.445151 0.000000 3.445151\n3.445151 3.445151 0.000000\nY Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Li7 Co2 O6\n1.0\n5.276716 0.000000 0.000000\n-0.147927 5.590189 0.000000\n-0.015032 -2.747711 5.064677\nLi Co O\n7 2 6\ndirect\n0.909320 0.500108 0.192415 Li\n0.828500 0.977220 0.828501 Li\n0.508777 0.781748 0.018365 Li\n0.428971 0.291329 0.961606 Li\n0.136106 0.037480 0.187891 Li\n0.075724 0.586726 0.816396 Li\n0.091068 0.099974 0.616116 Li\n0.361797 0.682065 0.491751 Co\n0.654239 0.290664 0.502773 Co\n0.767753 0.056569 0.179009 O\n0.776625 0.322901 0.818968 O\n0.727611 0.645749 0.526610 O\n0.288204 0.326687 0.520999 O\n0.240104 0.654467 0.160325 O\n0.223463 0.953198 0.832925 O\n",
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{
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{
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"structure_string": "Mg14 Cu1 C1 O16\n1.0\n8.518413 0.000000 0.000000\n0.000000 8.476638 0.000000\n0.000000 -0.000000 4.232503\nMg Cu C O\n14 1 1 16\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.252306 0.500000 Mg\n0.000000 0.747694 0.500000 Mg\n0.500000 0.250251 0.500000 Mg\n0.500000 0.749749 0.500000 Mg\n0.247988 -0.000000 0.500000 Mg\n0.246043 0.500000 0.500000 Mg\n0.752012 -0.000000 0.500000 Mg\n0.753957 0.500000 0.500000 Mg\n0.247104 0.251603 0.000000 Mg\n0.247104 0.748397 0.000000 Mg\n0.752896 0.251603 -0.000000 Mg\n0.752896 0.748397 -0.000000 Mg\n0.000000 -0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 C\n0.251855 -0.000000 0.000000 O\n0.250892 0.500000 -0.000000 O\n0.748145 -0.000000 -0.000000 O\n0.749108 0.500000 0.000000 O\n0.247872 0.250496 0.500000 O\n0.247872 0.749504 0.500000 O\n0.752128 0.250496 0.500000 O\n0.752128 0.749504 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254378 0.000000 O\n0.000000 0.745622 -0.000000 O\n0.500000 0.250575 -0.000000 O\n0.500000 0.749425 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cu",
"C",
"O"
],
"chemical_system": "C-Cu-Mg-O",
"density": 3.650232670068718,
"density_atomic": 0.10470571209218006,
"volume": 305.6184744899884,
"volume_molar": 5.751492100734936,
"formula_full": "Mg14 Cu1 C1 O16",
"formula_reduced": "Mg14CuCO16",
"formula_anonymous": "ABC14D16",
"energy": -197.86394716,
"energy_per_atom": -6.18324834875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.87194716,
"band_gap": 0.6273,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.6501094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.822000Z",
"spacegroup": 47
},
{
"id": "mp-1047267",
"created_at": "2022-09-04T14:42:40.810165Z",
"structure_string": "Mg2 Sn4 O8\n1.0\n-3.217682 3.325007 4.748821\n3.217682 -3.325007 4.748821\n3.217682 3.325007 -4.748821\nMg Sn O\n2 4 8\ndirect\n0.603722 0.853722 0.750000 Mg\n0.396278 0.146278 0.250000 Mg\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.258097 0.279704 0.521607 O\n0.258097 0.736491 0.978393 O\n0.298188 0.282172 0.016016 O\n0.233844 0.717828 0.516016 O\n0.701812 0.717828 0.983984 O\n0.741903 0.263509 0.021607 O\n0.766156 0.282172 0.483984 O\n0.741903 0.720296 0.478393 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.322865713453666,
"density_atomic": 0.06888847322492006,
"volume": 203.2270326893465,
"volume_molar": 8.741869979231184,
"formula_full": "Mg2 Sn4 O8",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.30601044999999,
"energy_per_atom": -6.1647150321428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.81001045,
"band_gap": 0.1960000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.005000Z",
"spacegroup": 74
}
]
}