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{
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{
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{
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{
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{
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{
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"structure_string": "Ti39 O65\n1.0\n10.779285 -0.125156 0.655520\n-0.142602 10.807240 -0.049415\n0.673625 -0.047822 11.163126\nTi O\n39 65\ndirect\n0.695951 0.741274 0.577599 Ti\n0.251707 0.643321 0.721364 Ti\n0.442823 0.856174 0.645932 Ti\n0.538067 0.062490 0.959389 Ti\n0.322351 0.400654 0.298812 Ti\n0.993035 0.566057 0.103981 Ti\n0.498205 0.352205 0.999564 Ti\n0.787431 0.265999 0.025956 Ti\n0.640358 0.947734 0.443937 Ti\n0.011510 0.286605 0.853978 Ti\n0.734094 0.459637 0.558915 Ti\n0.964112 0.236447 0.522030 Ti\n0.310406 0.783462 0.926158 Ti\n0.833396 0.995928 0.991466 Ti\n0.963778 0.709714 0.618550 Ti\n0.081305 0.648463 0.308225 Ti\n0.382394 0.067825 0.533162 Ti\n0.515302 0.528368 0.742420 Ti\n0.699643 0.613180 0.979661 Ti\n0.077035 0.852445 0.162185 Ti\n0.777153 0.940070 0.734343 Ti\n0.342740 0.889516 0.355220 Ti\n0.084721 0.056047 0.988667 Ti\n0.317639 0.142238 0.183260 Ti\n0.775565 0.268808 0.348623 Ti\n0.769052 0.764640 0.279235 Ti\n0.238706 0.433895 0.866742 Ti\n0.966896 0.520510 0.854680 Ti\n0.084346 0.861011 0.803801 Ti\n0.613094 0.086508 0.251532 Ti\n0.517709 0.342380 0.496721 Ti\n0.216195 0.405482 0.596421 Ti\n0.338176 0.657750 0.216441 Ti\n0.625157 0.456185 0.240055 Ti\n0.084603 0.069501 0.656957 Ti\n0.508162 0.841661 0.082821 Ti\n0.969216 0.913049 0.481389 Ti\n0.094157 0.119465 0.313113 Ti\n0.299240 0.149429 0.791402 Ti\n0.794729 0.828255 0.441491 O\n0.131995 0.665747 0.125651 O\n0.930063 0.154940 0.971455 O\n0.611951 0.590609 0.588305 O\n0.508276 0.183786 0.534688 O\n0.671711 0.427790 0.406569 O\n0.244366 0.614561 0.891853 O\n0.147339 0.034581 0.816172 O\n0.625140 0.243001 0.966361 O\n0.029610 0.738490 0.451875 O\n0.432546 0.682062 0.721741 O\n0.977431 0.201570 0.707515 O\n0.179257 0.247915 0.899106 O\n0.982036 0.511871 0.255377 O\n0.661755 0.776117 0.029254 O\n0.064345 0.454235 0.979180 O\n0.784074 0.348989 0.171127 O\n0.264833 0.822528 0.758467 O\n0.217639 0.794391 0.276289 O\n0.072584 0.361352 0.521609 O\n0.722628 0.104590 0.385394 O\n0.065500 0.084765 0.485438 O\n0.624680 0.894764 0.665206 O\n0.220308 0.537325 0.310087 O\n0.575455 0.384403 0.652210 O\n0.455833 0.525633 0.250665 O\n0.873569 0.612896 0.993690 O\n0.390157 0.704441 0.053786 O\n0.448998 0.905197 0.930592 O\n0.800652 0.299681 0.530901 O\n0.048618 0.672586 0.764229 O\n0.474460 0.037603 0.135556 O\n0.392991 0.309134 0.137216 O\n0.851853 0.378388 0.893841 O\n0.408327 0.159649 0.916131 O\n0.696162 0.018798 0.874348 O\n0.722000 0.094116 0.102069 O\n0.855801 0.013623 0.599078 O\n0.700899 0.612890 0.249013 O\n0.853704 0.583637 0.569346 O\n0.325999 0.885023 0.522090 O\n0.608103 0.476201 0.056537 O\n0.056134 0.883482 0.632734 O\n0.021715 0.950315 0.308804 O\n0.400976 0.022000 0.698676 O\n0.947358 0.223356 0.335981 O\n0.104443 0.417623 0.751542 O\n0.908638 0.920109 0.843551 O\n0.680039 0.905079 0.260032 O\n0.934843 0.740448 0.217535 O\n0.418581 0.427545 0.881213 O\n0.808800 0.768334 0.704513 O\n0.954523 0.938334 0.080918 O\n0.240122 0.166025 0.622427 O\n0.489730 0.006174 0.380042 O\n0.166156 0.870208 0.984324 O\n0.211995 0.263428 0.286744 O\n0.168047 0.078381 0.130680 O\n0.552751 0.794151 0.495582 O\n0.223659 0.571690 0.575168 O\n0.636592 0.582914 0.836672 O\n0.276404 0.048719 0.333526 O\n0.584871 0.257986 0.290612 O\n0.353621 0.374840 0.462095 O\n0.455530 0.792280 0.252358 O\n",
"nsites": 104,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.725965859733513,
"density_atomic": 0.08028082856563593,
"volume": 1295.4524991601422,
"volume_molar": 7.50134355561169,
"formula_full": "Ti39 O65",
"formula_reduced": "Ti3O5",
"formula_anonymous": "A3B5",
"energy": -961.00561556,
"energy_per_atom": -9.240438611153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -916.35061556,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.8219026,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.599000Z",
"spacegroup": 1
},
{
"id": "mp-1196917",
"created_at": "2022-09-04T14:40:18.627205Z",
"structure_string": "B4 Mo2 Pb12 O24\n1.0\n3.231465 -9.366622 0.000000\n3.231465 9.366622 0.000000\n0.000000 0.000000 11.929326\nB Mo Pb O\n4 2 12 24\ndirect\n0.746105 0.253895 0.500000 B\n0.746105 0.253895 0.000000 B\n0.253895 0.746105 0.500000 B\n0.253895 0.746105 0.000000 B\n0.266627 0.266627 0.250000 Mo\n0.733373 0.733373 0.750000 Mo\n0.096062 0.510336 0.250000 Pb\n0.489664 0.903938 0.750000 Pb\n0.903938 0.489664 0.750000 Pb\n0.510336 0.096062 0.250000 Pb\n0.867370 0.654942 0.407904 Pb\n0.345058 0.132630 0.592096 Pb\n0.867370 0.654942 0.092096 Pb\n0.345058 0.132630 0.907904 Pb\n0.132630 0.345058 0.592096 Pb\n0.654942 0.867370 0.407904 Pb\n0.132630 0.345058 0.907904 Pb\n0.654942 0.867370 0.092096 Pb\n0.162338 0.727922 0.403117 O\n0.272078 0.837662 0.596883 O\n0.162338 0.727922 0.096883 O\n0.272078 0.837662 0.903117 O\n0.837662 0.272078 0.596883 O\n0.727922 0.162338 0.403117 O\n0.837662 0.272078 0.903117 O\n0.727922 0.162338 0.096883 O\n0.671264 0.328736 0.500000 O\n0.671264 0.328736 0.000000 O\n0.328736 0.671264 0.500000 O\n0.328736 0.671264 0.000000 O\n0.780578 0.483126 0.250000 O\n0.516874 0.219422 0.750000 O\n0.219422 0.516874 0.750000 O\n0.483126 0.780578 0.250000 O\n0.175926 0.020291 0.250000 O\n0.979709 0.824074 0.750000 O\n0.824074 0.979709 0.750000 O\n0.020291 0.175926 0.250000 O\n0.424400 0.424400 0.373815 O\n0.575600 0.575600 0.626185 O\n0.424400 0.424400 0.126185 O\n0.575600 0.575600 0.873815 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Mo",
"Pb",
"O"
],
"chemical_system": "B-Mo-O-Pb",
"density": 7.140911000012802,
"density_atomic": 0.05815953655032863,
"volume": 722.1515591627025,
"volume_molar": 10.354519855550624,
"formula_full": "B4 Mo2 Pb12 O24",
"formula_reduced": "B2Mo(PbO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -294.59842373,
"energy_per_atom": -7.014248184047618,
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"energy_uncorrected": -271.70642373,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.407000Z",
"spacegroup": 63
},
{
"id": "mp-763223",
"created_at": "2022-09-04T14:40:18.626424Z",
"structure_string": "Li4 Mn3 Fe2 Ni3 O16\n1.0\n5.783871 0.000000 0.000000\n-2.868094 -5.031058 0.000000\n-0.086513 0.029152 -9.461046\nLi Mn Fe Ni O\n4 3 2 3 16\ndirect\n0.335434 0.674630 0.887631 Li\n0.001647 0.998660 0.996080 Li\n0.002405 0.994906 0.497975 Li\n0.671342 0.331589 0.395484 Li\n0.170495 0.339726 0.214006 Mn\n0.660988 0.832159 0.215412 Mn\n0.827890 0.167735 0.714449 Mn\n0.320757 0.656781 0.493902 Fe\n0.662011 0.341224 0.989353 Fe\n0.168475 0.828569 0.215628 Ni\n0.339325 0.171741 0.715832 Ni\n0.830379 0.660841 0.713234 Ni\n0.159782 0.317554 0.604707 O\n0.486846 0.518248 0.332642 O\n0.335620 0.663025 0.106983 O\n0.999822 0.004736 0.309488 O\n0.981983 0.985555 0.809155 O\n0.676165 0.837277 0.601939 O\n0.035278 0.496805 0.343136 O\n0.479015 0.958490 0.337273 O\n0.835259 0.162274 0.103172 O\n0.154919 0.828500 0.603767 O\n0.520735 0.042483 0.834915 O\n0.962153 0.482091 0.833609 O\n0.683052 0.345174 0.606187 O\n0.328218 0.183809 0.094873 O\n0.528994 0.495118 0.832835 O\n0.840712 0.680001 0.104175 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Mn-Ni-O",
"density": 4.441295484822076,
"density_atomic": 0.10170468406997878,
"volume": 275.30688734782717,
"volume_molar": 5.92120295645028,
"formula_full": "Li4 Mn3 Fe2 Ni3 O16",
"formula_reduced": "Li4Mn3Fe2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.24555265,
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"updated_at": "2021-11-28T01:34:50.932000Z",
"spacegroup": 1
}
]
}