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{
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{
"id": "mp-1214897",
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"structure_string": "Al2 Ni21 B6\n1.0\n0.000000 5.222741 5.222741\n5.222741 0.000000 5.222741\n5.222741 5.222741 0.000000\nAl Ni B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Al\n0.382484 0.382484 0.382484 Ni\n0.617516 0.617516 0.617516 Ni\n0.382484 0.382484 0.852547 Ni\n0.382484 0.852547 0.382484 Ni\n0.617516 0.617516 0.147453 Ni\n0.617516 0.147453 0.617516 Ni\n0.852547 0.382484 0.382484 Ni\n0.147453 0.617516 0.617516 Ni\n0.338193 0.000000 0.000000 Ni\n0.661807 0.000000 0.000000 Ni\n0.000000 0.338193 0.661807 Ni\n0.000000 0.661807 0.338193 Ni\n0.000000 0.338193 0.000000 Ni\n0.661807 0.000000 0.338193 Ni\n0.000000 0.661807 0.000000 Ni\n0.338193 0.000000 0.661807 Ni\n0.000000 0.000000 0.338193 Ni\n0.000000 0.000000 0.661807 Ni\n0.661807 0.338193 0.000000 Ni\n0.338193 0.661807 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.726567 0.273433 0.273433 B\n0.273433 0.726567 0.726567 B\n0.273433 0.726567 0.273433 B\n0.726567 0.273433 0.726567 B\n0.273433 0.273433 0.726567 B\n0.726567 0.726567 0.273433 B\n",
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{
"id": "mp-759241",
"created_at": "2022-09-04T14:41:00.534245Z",
"structure_string": "Li8 Fe14 O24\n1.0\n9.016413 0.000000 0.000000\n0.000000 5.185408 0.000000\n0.000000 1.837131 9.666335\nLi Fe O\n8 14 24\ndirect\n0.916258 0.004282 0.744428 Li\n0.920182 0.491802 0.258283 Li\n0.582369 0.757315 0.503158 Li\n0.583375 0.496724 0.255566 Li\n0.416258 0.995718 0.255572 Li\n0.420182 0.508198 0.741717 Li\n0.082369 0.242685 0.496842 Li\n0.083375 0.503276 0.744434 Li\n0.920527 0.252808 0.004067 Fe\n0.747733 0.238542 0.507325 Fe\n0.923656 0.748930 0.495648 Fe\n0.751459 0.989089 0.257146 Fe\n0.747007 0.755002 0.992392 Fe\n0.578299 0.242155 0.996746 Fe\n0.741794 0.513314 0.741502 Fe\n0.423656 0.251070 0.504352 Fe\n0.247007 0.244998 0.007608 Fe\n0.420527 0.747192 0.995933 Fe\n0.251459 0.010911 0.742854 Fe\n0.247733 0.761458 0.492675 Fe\n0.241794 0.486686 0.258498 Fe\n0.078299 0.757845 0.003254 Fe\n0.897700 0.114542 0.381658 O\n0.910632 0.888400 0.115505 O\n0.766731 0.864854 0.621063 O\n0.756293 0.155953 0.881771 O\n0.901734 0.387900 0.623230 O\n0.919767 0.612216 0.879503 O\n0.590955 0.128603 0.382050 O\n0.760211 0.633538 0.372763 O\n0.581379 0.883199 0.121981 O\n0.748788 0.350662 0.121972 O\n0.580516 0.601098 0.879256 O\n0.590587 0.389149 0.614939 O\n0.397700 0.885458 0.618342 O\n0.410632 0.111600 0.884495 O\n0.266731 0.135146 0.378937 O\n0.401734 0.612100 0.376770 O\n0.256293 0.844047 0.118229 O\n0.419767 0.387784 0.120497 O\n0.260211 0.366462 0.627237 O\n0.248788 0.649338 0.878028 O\n0.081379 0.116801 0.878019 O\n0.090955 0.871397 0.617950 O\n0.090587 0.610851 0.385061 O\n0.080516 0.398902 0.120744 O\n",
"nsites": 46,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.48754055515935,
"density_atomic": 0.10178394035396711,
"volume": 451.93770097747165,
"volume_molar": 5.9165922826894,
"formula_full": "Li8 Fe14 O24",
"formula_reduced": "Li4Fe7O12",
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"energy": -335.54198668,
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"updated_at": "2021-11-28T01:35:09.845000Z",
"spacegroup": 4
},
{
"id": "mp-768885",
"created_at": "2022-09-04T14:39:49.834511Z",
"structure_string": "Li6 V2 B8 O18\n1.0\n8.761499 0.000000 0.000000\n0.000000 5.783452 0.000000\n0.000000 1.450691 6.592112\nLi V B O\n6 2 8 18\ndirect\n0.434180 0.763665 0.164527 Li\n0.065820 0.763665 0.164527 Li\n0.750000 0.581779 0.475853 Li\n0.250000 0.418221 0.524147 Li\n0.934180 0.236335 0.835473 Li\n0.565820 0.236335 0.835473 Li\n0.750000 0.744143 0.884699 V\n0.250000 0.255857 0.115301 V\n0.750000 0.980943 0.232419 B\n0.250000 0.867206 0.462762 B\n0.452258 0.724684 0.720231 B\n0.047742 0.724684 0.720231 B\n0.952258 0.275316 0.279769 B\n0.547742 0.275316 0.279769 B\n0.750000 0.132794 0.537238 B\n0.250000 0.019057 0.767581 B\n0.392385 0.870153 0.842708 O\n0.107615 0.870153 0.842708 O\n0.750000 0.923747 0.452953 O\n0.250000 0.920229 0.243276 O\n0.386671 0.712195 0.537058 O\n0.113329 0.712195 0.537058 O\n0.750000 0.761790 0.162499 O\n0.921215 0.588234 0.786525 O\n0.578785 0.588234 0.786525 O\n0.078785 0.411766 0.213475 O\n0.421215 0.411766 0.213475 O\n0.250000 0.238210 0.837501 O\n0.886671 0.287805 0.462942 O\n0.613329 0.287805 0.462942 O\n0.750000 0.079771 0.756724 O\n0.250000 0.076253 0.547047 O\n0.892385 0.129847 0.157292 O\n0.607615 0.129847 0.157292 O\n",
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"elements": [
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"B",
"O"
],
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"density": 2.5750989790338417,
"density_atomic": 0.10178617359273465,
"volume": 334.03358039609884,
"volume_molar": 5.916462469741424,
"formula_full": "Li6 V2 B8 O18",
"formula_reduced": "Li3VB4O9",
"formula_anonymous": "AB3C4D9",
"energy": -263.34530194,
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"updated_at": "2021-11-28T01:34:31.379000Z",
"spacegroup": 11
},
{
"id": "mp-17599",
"created_at": "2022-09-04T14:48:06.728807Z",
"structure_string": "Ca1 Cu3 Ge4 O12\n1.0\n-3.662342 3.662342 3.662342\n3.662342 -3.662342 3.662342\n3.662342 3.662342 -3.662342\nCa Cu Ge O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.300656 0.117603 0.816947 O\n0.699344 0.882397 0.183053 O\n0.699344 0.516292 0.816947 O\n0.483708 0.183053 0.300656 O\n0.183053 0.300656 0.483708 O\n0.816947 0.300656 0.117603 O\n0.882397 0.183053 0.699344 O\n0.816947 0.699344 0.516292 O\n0.300656 0.483708 0.183053 O\n0.516292 0.816947 0.699344 O\n0.183053 0.699344 0.882397 O\n0.117603 0.816947 0.300656 O\n",
"nsites": 20,
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"elements": [
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"Cu",
"Ge",
"O"
],
"chemical_system": "Ca-Cu-Ge-O",
"density": 6.027894476001552,
"density_atomic": 0.10178723374260187,
"volume": 196.48829489340204,
"volume_molar": 5.916400847702281,
"formula_full": "Ca1 Cu3 Ge4 O12",
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"energy": -128.70834679,
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"spacegroup": 204
},
{
"id": "mp-767945",
"created_at": "2022-09-04T14:42:43.138842Z",
"structure_string": "Mg7 Co17 O32\n1.0\n2.897003 5.013966 0.000000\n-2.897003 5.013966 0.000000\n0.000000 3.538488 18.937977\nMg Co O\n7 17 32\ndirect\n0.625216 0.625216 0.625135 Mg\n0.750234 0.750234 0.751021 Mg\n0.374784 0.374784 0.374865 Mg\n0.249766 0.249766 0.248979 Mg\n0.500000 0.500000 0.500000 Mg\n0.876430 0.876430 0.876027 Mg\n0.123570 0.123570 0.123973 Mg\n0.100645 0.100645 0.716834 Co\n0.149342 0.149342 0.533635 Co\n0.400922 0.400922 0.783351 Co\n0.625090 0.124797 0.625167 Co\n0.124797 0.625090 0.625167 Co\n0.374910 0.875203 0.374833 Co\n0.875203 0.374910 0.374833 Co\n0.850658 0.850658 0.466365 Co\n0.899355 0.899355 0.283166 Co\n0.122578 0.626508 0.123967 Co\n0.626508 0.122578 0.123967 Co\n0.599078 0.599078 0.216649 Co\n0.349047 0.349047 0.969182 Co\n0.000000 0.000000 0.000000 Co\n0.650953 0.650953 0.030818 Co\n0.877422 0.373492 0.876033 Co\n0.373492 0.877422 0.876033 Co\n0.309569 0.792054 0.566487 O\n0.792054 0.309569 0.566487 O\n0.940089 0.458283 0.684101 O\n0.458283 0.940089 0.684101 O\n0.932529 0.932529 0.681088 O\n0.820205 0.820205 0.568368 O\n0.682750 0.682750 0.430677 O\n0.429776 0.429776 0.681868 O\n0.317250 0.317250 0.569323 O\n0.179795 0.179795 0.431632 O\n0.059911 0.541717 0.315899 O\n0.541717 0.059911 0.315899 O\n0.690431 0.207946 0.433513 O\n0.207946 0.690431 0.433513 O\n0.570224 0.570224 0.318132 O\n0.433662 0.433662 0.179591 O\n0.319759 0.319759 0.070428 O\n0.067471 0.067471 0.318912 O\n0.826809 0.826809 0.065253 O\n0.929781 0.929781 0.181149 O\n0.818710 0.276351 0.062125 O\n0.276351 0.818710 0.062125 O\n0.955428 0.441448 0.182278 O\n0.441448 0.955428 0.182278 O\n0.181290 0.723649 0.937875 O\n0.723649 0.181290 0.937875 O\n0.173191 0.173191 0.934747 O\n0.070219 0.070219 0.818851 O\n0.566338 0.566338 0.820409 O\n0.680241 0.680241 0.929572 O\n0.558552 0.044572 0.817722 O\n0.044572 0.558552 0.817722 O\n",
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"formula_full": "Mg7 Co17 O32",
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"energy": -385.85508648,
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"spacegroup": 12
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{
"id": "mp-1037464",
"created_at": "2022-09-04T14:42:22.671048Z",
"structure_string": "Mg30 Zn1 Cd1 O32\n1.0\n8.566571 0.000000 0.000000\n0.000000 8.566571 0.000000\n0.000000 0.000000 8.567800\nMg Zn Cd O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247880 0.247880 0.000000 Mg\n0.247880 0.752120 0.000000 Mg\n0.752120 0.247880 0.000000 Mg\n0.752120 0.752120 0.000000 Mg\n0.249979 0.249979 0.500000 Mg\n0.249979 0.750021 0.500000 Mg\n0.750021 0.249979 0.500000 Mg\n0.750021 0.750021 0.500000 Mg\n0.000000 0.249989 0.249898 Mg\n0.000000 0.750011 0.249898 Mg\n0.500000 0.247830 0.252005 Mg\n0.500000 0.752170 0.252005 Mg\n0.000000 0.249989 0.750102 Mg\n0.000000 0.750011 0.750102 Mg\n0.500000 0.247830 0.747995 Mg\n0.500000 0.752170 0.747995 Mg\n0.249989 0.000000 0.249898 Mg\n0.247830 0.500000 0.252005 Mg\n0.750011 0.000000 0.249898 Mg\n0.752170 0.500000 0.252005 Mg\n0.249989 0.000000 0.750102 Mg\n0.247830 0.500000 0.747995 Mg\n0.750011 0.000000 0.750102 Mg\n0.752170 0.500000 0.747995 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.253553 O\n0.000000 0.500000 0.251811 O\n0.500000 0.000000 0.251811 O\n0.500000 0.500000 0.263942 O\n0.000000 0.000000 0.746447 O\n0.000000 0.500000 0.748189 O\n0.500000 0.000000 0.748189 O\n0.500000 0.500000 0.736058 O\n0.250213 0.250213 0.249299 O\n0.250213 0.749787 0.249299 O\n0.749787 0.250213 0.249299 O\n0.749787 0.749787 0.249299 O\n0.250213 0.250213 0.750701 O\n0.250213 0.749787 0.750701 O\n0.749787 0.250213 0.750701 O\n0.749787 0.749787 0.750701 O\n0.000000 0.251427 0.000000 O\n0.000000 0.748573 0.000000 O\n0.500000 0.236223 0.000000 O\n0.500000 0.763777 0.000000 O\n0.000000 0.249860 0.500000 O\n0.000000 0.750140 0.500000 O\n0.500000 0.248319 0.500000 O\n0.500000 0.751681 0.500000 O\n0.251427 0.000000 0.000000 O\n0.236223 0.500000 0.000000 O\n0.748573 0.000000 0.000000 O\n0.763777 0.500000 0.000000 O\n0.249860 0.000000 0.500000 O\n0.248319 0.500000 0.500000 O\n0.750140 0.000000 0.500000 O\n0.751681 0.500000 0.500000 O\n",
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"formula_full": "Mg30 Zn1 Cd1 O32",
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"energy": -396.96152348,
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"spacegroup": 123
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{
"id": "mp-1177755",
"created_at": "2022-09-04T14:41:07.968200Z",
"structure_string": "Li3 Co2 Sn1 O6\n1.0\n1.533182 6.529473 0.000000\n-1.533182 6.529473 0.000000\n0.000000 1.439178 5.888162\nLi Co Sn O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.674383 0.674383 0.668808 Li\n0.325617 0.325617 0.331192 Li\n0.675358 0.675358 0.150841 Co\n0.324642 0.324642 0.849159 Co\n0.000000 0.000000 0.500000 Sn\n0.162352 0.162352 0.400284 O\n0.830770 0.830770 0.077004 O\n0.837648 0.837648 0.599716 O\n0.497607 0.497607 0.741359 O\n0.502393 0.502393 0.258641 O\n0.169230 0.169230 0.922996 O\n",
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"formula_full": "Li3 Co2 Sn1 O6",
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{
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}