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{
"id": "mp-775162",
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"structure_string": "V3 Co3 Te2 O16\n1.0\n5.869463 0.000000 0.000000\n-2.853370 5.165993 0.000000\n-0.038456 -0.294035 10.100912\nV Co Te O\n3 3 2 16\ndirect\n0.333831 0.180312 0.237009 V\n0.208143 0.339442 0.698617 V\n0.164146 0.799338 0.719342 V\n0.823435 0.177721 0.226321 Co\n0.832458 0.659378 0.222177 Co\n0.659229 0.836450 0.685421 Co\n0.682582 0.341223 0.487802 Te\n0.348579 0.677629 0.024557 Te\n0.835153 0.174852 0.585186 O\n0.953884 0.474170 0.354135 O\n0.632025 0.301054 0.128815 O\n0.013502 0.023635 0.305065 O\n0.007849 0.010724 0.770565 O\n0.835961 0.662877 0.586243 O\n0.507557 0.045048 0.352255 O\n0.497553 0.460649 0.356779 O\n0.680347 0.838301 0.109322 O\n0.346340 0.181279 0.583653 O\n0.464512 0.484478 0.804704 O\n0.450629 0.963051 0.809652 O\n0.307309 0.649397 0.601864 O\n0.197597 0.361447 0.129222 O\n0.024019 0.514398 0.806069 O\n0.193362 0.842950 0.130944 O\n",
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{
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"structure_string": "Zn1 Fe4 Ni1 O8\n1.0\n0.000000 4.267589 4.267589\n4.267589 0.000000 4.267589\n4.267589 4.267589 0.000000\nZn Fe Ni O\n1 4 1 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.375380 0.874873 0.874873 Fe\n0.874873 0.375380 0.874873 Fe\n0.874873 0.874873 0.375380 Fe\n0.874873 0.874873 0.874873 Fe\n0.250000 0.250000 0.250000 Ni\n0.653558 0.115481 0.115481 O\n0.115481 0.653558 0.115481 O\n0.115481 0.115481 0.653558 O\n0.115481 0.115481 0.115481 O\n0.093558 0.635481 0.635481 O\n0.635481 0.093558 0.635481 O\n0.635481 0.635481 0.093558 O\n0.635481 0.635481 0.635481 O\n",
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"formula_full": "Zn1 Fe4 Ni1 O8",
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"formula_anonymous": "ABC4D8",
"energy": -103.27893141,
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"updated_at": "2021-11-28T01:39:03.033000Z",
"spacegroup": 216
},
{
"id": "mp-1110679",
"created_at": "2022-09-04T14:48:17.262425Z",
"structure_string": "Rb2 Li1 Y1 Cl6\n1.0\n0.000000 5.240177 5.240177\n5.240177 0.000000 5.240177\n5.240177 5.240177 0.000000\nRb Li Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.748289 0.251711 0.251711 Cl\n0.251711 0.251711 0.748289 Cl\n0.251711 0.748289 0.748289 Cl\n0.251711 0.748289 0.251711 Cl\n0.748289 0.251711 0.748289 Cl\n0.748289 0.748289 0.251711 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Li-Rb-Y",
"density": 2.7667521178940264,
"density_atomic": 0.034748185758207095,
"volume": 287.78480895619487,
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"formula_full": "Rb2 Li1 Y1 Cl6",
"formula_reduced": "Rb2LiYCl6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1210555",
"created_at": "2022-09-04T14:48:17.279825Z",
"structure_string": "Mn3 Sn1 H1\n1.0\n3.858029 0.000000 0.000000\n0.000000 3.858029 0.000000\n0.000000 0.000000 3.858029\nMn Sn H\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 H\n",
"nsites": 5,
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],
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"density": 8.22780262688586,
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"volume": 57.42439964400177,
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"formula_full": "Mn3 Sn1 H1",
"formula_reduced": "Mn3SnH",
"formula_anonymous": "ABC3",
"energy": -35.10901023,
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"spacegroup": 221
},
{
"id": "mp-1225177",
"created_at": "2022-09-04T14:48:17.288869Z",
"structure_string": "Fe2 Si1\n1.0\n-1.347484 1.347484 4.452568\n1.347484 -1.347484 4.452568\n1.347484 1.347484 -4.452568\nFe Si\n2 1\ndirect\n0.339632 0.339632 0.000000 Fe\n0.660368 0.660368 0.000000 Fe\n0.000000 0.000000 0.000000 Si\n",
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"elements": [
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],
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"density": 7.177320926154487,
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"volume": 32.33834472383079,
"volume_molar": 6.491535462410412,
"formula_full": "Fe2 Si1",
"formula_reduced": "Fe2Si",
"formula_anonymous": "AB2",
"energy": -23.07160318,
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"updated_at": "2021-11-28T01:38:49.952000Z",
"spacegroup": 139
},
{
"id": "mp-757770",
"created_at": "2022-09-04T14:48:17.290566Z",
"structure_string": "Li12 Mn4 P4 O20\n1.0\n5.038649 0.000000 0.000000\n0.000000 5.507240 0.000000\n0.000000 0.000000 16.031131\nLi Mn P O\n12 4 4 20\ndirect\n0.008115 0.662284 0.593682 Li\n0.008115 0.162284 0.906318 Li\n0.007997 0.670303 0.004520 Li\n0.007997 0.170303 0.495480 Li\n0.483205 0.327247 0.803977 Li\n0.483205 0.827247 0.696023 Li\n0.508115 0.337716 0.406318 Li\n0.508115 0.837716 0.093682 Li\n0.507997 0.329697 0.995480 Li\n0.507997 0.829697 0.504520 Li\n0.983205 0.172753 0.303977 Li\n0.983205 0.672753 0.196023 Li\n0.008694 0.172999 0.700265 Mn\n0.008694 0.672999 0.799735 Mn\n0.508694 0.327001 0.200265 Mn\n0.508694 0.827001 0.299735 Mn\n0.000972 0.164584 0.096811 P\n0.000972 0.664584 0.403189 P\n0.500972 0.335416 0.596811 P\n0.500972 0.835416 0.903189 P\n0.103667 0.324074 0.809194 O\n0.103667 0.824074 0.690806 O\n0.112601 0.310670 0.021317 O\n0.112601 0.810670 0.478683 O\n0.104596 0.399345 0.402283 O\n0.104596 0.899345 0.097717 O\n0.083477 0.294192 0.180451 O\n0.083477 0.794192 0.319549 O\n0.190476 0.333809 0.591376 O\n0.190476 0.833809 0.908624 O\n0.603667 0.675926 0.190806 O\n0.603667 0.175926 0.309194 O\n0.612601 0.189330 0.521317 O\n0.612601 0.689330 0.978683 O\n0.604596 0.100655 0.902283 O\n0.604596 0.600655 0.597717 O\n0.583477 0.205808 0.680451 O\n0.583477 0.705808 0.819549 O\n0.690476 0.166191 0.091376 O\n0.690476 0.666191 0.408624 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.788143465483025,
"density_atomic": 0.08991822380862757,
"volume": 444.84864475450235,
"volume_molar": 6.697352889017123,
"formula_full": "Li12 Mn4 P4 O20",
"formula_reduced": "Li3MnPO5",
"formula_anonymous": "ABC3D5",
"energy": -281.09949501,
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"spacegroup": 33
},
{
"id": "mp-1043519",
"created_at": "2022-09-04T14:48:17.302931Z",
"structure_string": "Mg4 V4 Si16 O40\n1.0\n7.337143 0.000000 0.000000\n0.000000 7.337143 0.000000\n0.000000 0.000000 14.972019\nMg V Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.571788 V\n0.000000 0.500000 0.928212 V\n0.000000 0.500000 0.428212 V\n0.500000 0.000000 0.071788 V\n0.159552 0.240832 0.645624 Si\n0.840448 0.759168 0.645624 Si\n0.240832 0.159552 0.854376 Si\n0.740832 0.340448 0.645624 Si\n0.259168 0.659552 0.645624 Si\n0.340448 0.740832 0.854376 Si\n0.659552 0.259168 0.854376 Si\n0.759168 0.840448 0.854376 Si\n0.340448 0.259168 0.354376 Si\n0.659552 0.740832 0.354376 Si\n0.259168 0.340448 0.145624 Si\n0.759168 0.159552 0.354376 Si\n0.240832 0.840448 0.354376 Si\n0.159552 0.759168 0.145624 Si\n0.840448 0.240832 0.145624 Si\n0.740832 0.659552 0.145624 Si\n0.229672 0.088237 0.575271 O\n0.770328 0.911763 0.575271 O\n0.088237 0.229672 0.924729 O\n0.588237 0.270328 0.575271 O\n0.411763 0.729672 0.575271 O\n0.270328 0.588237 0.924729 O\n0.729672 0.411763 0.924729 O\n0.911763 0.770328 0.924729 O\n0.270328 0.411763 0.424729 O\n0.729672 0.588237 0.424729 O\n0.411763 0.270328 0.075271 O\n0.911763 0.229672 0.424729 O\n0.088237 0.770328 0.424729 O\n0.229672 0.911763 0.075271 O\n0.770328 0.088237 0.075271 O\n0.250748 0.059960 0.373930 O\n0.588237 0.729672 0.075271 O\n0.750748 0.559960 0.626070 O\n0.440040 0.249252 0.873930 O\n0.940040 0.250748 0.626070 O\n0.059960 0.749252 0.626070 O\n0.250748 0.940040 0.873930 O\n0.749252 0.059960 0.873930 O\n0.559960 0.750748 0.873930 O\n0.692230 0.692230 0.250000 O\n0.807770 0.192230 0.250000 O\n0.192230 0.807770 0.250000 O\n0.307770 0.307770 0.250000 O\n0.807770 0.807770 0.750000 O\n0.692230 0.307770 0.750000 O\n0.307770 0.692230 0.750000 O\n0.192230 0.192230 0.750000 O\n0.940040 0.749252 0.126070 O\n0.750748 0.440040 0.126070 O\n0.249252 0.559960 0.126070 O\n0.440040 0.750748 0.373930 O\n0.559960 0.249252 0.373930 O\n0.059960 0.250748 0.126070 O\n0.749252 0.940040 0.373930 O\n0.249252 0.440040 0.626070 O\n",
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"formula_full": "Mg4 V4 Si16 O40",
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"spacegroup": 130
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{
"id": "mp-962071",
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"structure_string": "Mg1 Sc1 Tl1\n1.0\n0.000000 3.457538 3.457538\n3.457538 0.000000 3.457538\n3.457538 3.457538 0.000000\nMg Sc Tl\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tl\n",
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"spacegroup": 216
},
{
"id": "mp-1180468",
"created_at": "2022-09-04T14:48:17.314119Z",
"structure_string": "Mg4 Si4 O12\n1.0\n5.925607 4.768914 0.000000\n-5.925607 4.768914 0.000000\n0.000000 2.128153 5.689534\nMg Si O\n4 4 12\ndirect\n0.971485 0.028515 0.750000 Mg\n0.231451 0.768549 0.750000 Mg\n0.028515 0.971485 0.250000 Mg\n0.768549 0.231451 0.250000 Mg\n0.611739 0.903827 0.721604 Si\n0.096173 0.388261 0.778396 Si\n0.903827 0.611739 0.221604 Si\n0.388261 0.096173 0.278396 Si\n0.314795 0.621289 0.176910 O\n0.621289 0.314795 0.676910 O\n0.697581 0.923060 0.934655 O\n0.076940 0.302419 0.565345 O\n0.685205 0.378711 0.823090 O\n0.790614 0.013847 0.482523 O\n0.378711 0.685205 0.323090 O\n0.209386 0.986153 0.517477 O\n0.923060 0.697581 0.434655 O\n0.302419 0.076940 0.065345 O\n0.013847 0.790614 0.982523 O\n0.986153 0.209386 0.017477 O\n",
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{
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"structure_string": "Re2 Si8 Mo1 W1\n1.0\n3.207075 0.000000 0.000000\n0.000000 3.207075 0.000000\n0.000000 0.000000 15.753259\nRe Si Mo W\n2 8 1 1\ndirect\n0.000000 0.000000 0.501500 Re\n0.500000 0.500000 0.748216 Re\n0.500000 0.500000 0.083313 Si\n0.000000 0.000000 0.333265 Si\n0.500000 0.500000 0.584093 Si\n0.000000 0.000000 0.834843 Si\n0.000000 0.000000 0.166009 Si\n0.500000 0.500000 0.415452 Si\n0.000000 0.000000 0.666101 Si\n0.500000 0.500000 0.917171 Si\n0.000000 0.000000 0.998434 Mo\n0.500000 0.500000 0.251603 W\n",
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"elements": [
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{
"id": "mp-1174329",
"created_at": "2022-09-04T14:48:17.279380Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n4.681270 0.137610 1.718051\n-0.764918 4.912986 -3.138234\n-0.385398 0.187902 5.864087\nLi Mn Co O\n5 2 1 8\ndirect\n0.999999 0.499242 0.499242 Li\n0.002038 0.496408 0.996900 Li\n0.997959 0.996903 0.496408 Li\n0.504391 0.252556 0.750160 Li\n0.495610 0.750165 0.252556 Li\n0.000009 0.997524 0.997547 Mn\n0.499995 0.745281 0.745273 Mn\n0.499997 0.264192 0.264189 Co\n0.747884 0.653972 0.876986 O\n0.252112 0.876991 0.653975 O\n0.752754 0.119794 0.338563 O\n0.247248 0.338558 0.119797 O\n0.278661 0.399844 0.631357 O\n0.721341 0.631359 0.399840 O\n0.245785 0.874875 0.102334 O\n0.754218 0.102338 0.874875 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.89259203192852,
"density_atomic": 0.11313938553826378,
"volume": 141.41848061026278,
"volume_molar": 5.322762476877082,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -107.09547526,
"energy_per_atom": -6.69346720375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.62547526,
"band_gap": 1.2552999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9977245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.706000Z",
"spacegroup": 5
},
{
"id": "mp-1222591",
"created_at": "2022-09-04T14:48:17.280526Z",
"structure_string": "Li3 Al2 Co1 O6\n1.0\n1.429165 -2.475386 0.000000\n1.429165 2.475386 0.000000\n0.000000 0.000000 14.427327\nLi Al Co O\n3 2 1 6\ndirect\n0.666667 0.333333 0.832334 Li\n0.333333 0.666667 0.167666 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.333142 Al\n0.333333 0.666667 0.666858 Al\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.921606 O\n0.000000 0.000000 0.262740 O\n0.666667 0.333333 0.595848 O\n0.666667 0.333333 0.078394 O\n0.333333 0.666667 0.404152 O\n0.000000 0.000000 0.737260 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.7367887766265686,
"density_atomic": 0.11755472038364537,
"volume": 102.08012031194863,
"volume_molar": 5.122840444302415,
"formula_full": "Li3 Al2 Co1 O6",
"formula_reduced": "Li3Al2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -81.3691443,
"energy_per_atom": -6.7807620250000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.6091443,
"band_gap": 0.8567999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.985000Z",
"spacegroup": 164
}
]
}