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{
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{
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{
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"structure_string": "Ce2 B4 Ir3 Rh3\n1.0\n0.000000 0.000000 -3.101819\n-2.759458 -4.778226 0.000000\n-8.272228 4.774671 0.000000\nCe B Ir Rh\n2 4 3 3\ndirect\n0.000000 0.999868 0.999788 Ce\n0.000000 0.500143 0.500212 Ce\n0.000000 0.999971 0.333322 B\n0.000000 0.500128 0.833506 B\n0.000000 0.499938 0.166686 B\n0.000000 0.999788 0.666488 B\n0.500000 0.000003 0.500346 Ir\n0.500000 0.500013 0.999644 Ir\n0.500000 0.249994 0.249933 Ir\n0.500000 0.749984 0.750091 Rh\n0.500000 0.749996 0.249904 Rh\n0.500000 0.249974 0.750080 Rh\n",
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{
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"formula_full": "Rb4 Nb4 P8 O32",
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{
"id": "mp-1521255",
"created_at": "2022-09-04T14:45:00.995646Z",
"structure_string": "Ba4 Sr4 Pr4 Zr4 O24\n1.0\n8.789033 0.000000 0.000000\n0.000000 8.769807 0.000000\n0.000000 0.000000 8.742329\nBa Sr Pr Zr O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.747772 0.746200 0.749556 Pr\n0.252228 0.253800 0.749556 Pr\n0.252228 0.746200 0.250444 Pr\n0.747772 0.253800 0.250444 Pr\n0.253199 0.255621 0.249704 Zr\n0.746801 0.744379 0.249704 Zr\n0.746801 0.255621 0.750296 Zr\n0.253199 0.744379 0.750296 Zr\n0.014293 0.215029 0.281270 O\n0.985707 0.784971 0.281270 O\n0.985707 0.215029 0.718730 O\n0.014293 0.784971 0.718730 O\n0.278659 0.014487 0.216254 O\n0.278659 0.985513 0.783746 O\n0.721341 0.985513 0.216254 O\n0.721341 0.014487 0.783746 O\n0.204705 0.289445 0.013429 O\n0.795295 0.289445 0.986571 O\n0.204705 0.710555 0.986571 O\n0.795295 0.710555 0.013429 O\n0.485455 0.298345 0.207234 O\n0.514545 0.701655 0.207234 O\n0.514545 0.298345 0.792766 O\n0.485455 0.701655 0.792766 O\n0.207932 0.486425 0.300177 O\n0.207932 0.513575 0.699823 O\n0.792068 0.513575 0.300177 O\n0.792068 0.486425 0.699823 O\n0.297527 0.210509 0.485682 O\n0.702473 0.210509 0.514318 O\n0.297527 0.789491 0.514318 O\n0.702473 0.789491 0.485682 O\n",
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{
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"structure_string": "U2 H4 O8\n1.0\n2.128283 -5.203678 0.000000\n2.128283 5.203678 0.000000\n0.000000 0.000000 6.953310\nU H O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.835630 0.164370 0.634026 H\n0.164370 0.835630 0.365974 H\n0.664370 0.335630 0.134026 H\n0.335630 0.664370 0.865974 H\n0.662538 0.337462 0.594758 O\n0.337462 0.662538 0.405242 O\n0.837462 0.162538 0.094758 O\n0.162538 0.837462 0.905242 O\n0.930531 0.069469 0.647601 O\n0.069469 0.930531 0.352399 O\n0.569469 0.430531 0.147601 O\n0.430531 0.569469 0.852399 O\n",
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{
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{
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{
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{
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"structure_string": "Li4 Mn5 V3 O16\n1.0\n5.798324 0.000000 0.000000\n-2.832814 -5.248494 0.000000\n-0.227624 0.087463 -9.653108\nLi Mn V O\n4 5 3 16\ndirect\n0.670950 0.336024 0.895645 Li\n0.985992 0.971729 0.994346 Li\n0.997202 0.021461 0.494732 Li\n0.338573 0.666530 0.396846 Li\n0.673354 0.350539 0.487309 Mn\n0.830201 0.154176 0.212288 Mn\n0.325957 0.646184 0.987166 Mn\n0.669089 0.844004 0.713849 Mn\n0.170830 0.357051 0.714252 Mn\n0.828351 0.644809 0.215163 V\n0.333993 0.146542 0.212931 V\n0.185743 0.862149 0.712692 V\n0.856892 0.706887 0.608022 O\n0.511320 0.467467 0.338601 O\n0.662839 0.317179 0.106015 O\n0.993878 0.984767 0.309994 O\n0.011193 0.031634 0.809217 O\n0.324618 0.180231 0.603570 O\n0.964024 0.498299 0.342099 O\n0.513055 0.028342 0.331393 O\n0.160479 0.814890 0.104223 O\n0.847252 0.196659 0.598397 O\n0.481517 0.977675 0.826940 O\n0.044274 0.534930 0.836645 O\n0.330499 0.670331 0.608937 O\n0.660887 0.787925 0.097899 O\n0.470895 0.513560 0.843527 O\n0.156445 0.288326 0.105149 O\n",
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n5.091661 0.000000 0.000000\n0.000000 6.821419 0.000000\n0.000000 0.000000 10.412434\nLi V Si O\n4 4 4 16\ndirect\n0.185397 0.786716 0.656089 Li\n0.685397 0.286716 0.843911 Li\n0.314603 0.786716 0.156089 Li\n0.814603 0.286716 0.343911 Li\n0.182967 0.282835 0.658645 V\n0.682967 0.782835 0.841355 V\n0.317033 0.282835 0.158645 V\n0.817033 0.782835 0.341355 V\n0.681869 0.537933 0.593341 Si\n0.181869 0.037933 0.906659 Si\n0.818131 0.537933 0.093341 Si\n0.318131 0.037933 0.406659 Si\n0.244181 0.046707 0.560181 O\n0.362580 0.527054 0.616903 O\n0.812047 0.342406 0.661187 O\n0.798095 0.734525 0.666175 O\n0.298095 0.234525 0.833825 O\n0.312047 0.842406 0.838813 O\n0.862580 0.027054 0.883097 O\n0.744181 0.546707 0.939819 O\n0.255819 0.046707 0.060181 O\n0.137420 0.527054 0.116903 O\n0.687953 0.342406 0.161187 O\n0.701905 0.734525 0.166175 O\n0.201905 0.234525 0.333825 O\n0.187953 0.842406 0.338813 O\n0.637420 0.027054 0.383097 O\n0.755819 0.546707 0.439819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7543191980564754,
"density_atomic": 0.07742327933925476,
"volume": 361.64833418265687,
"volume_molar": 7.778204193098141,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.57923009,
"energy_per_atom": -7.949258217500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.78723009,
"band_gap": 2.6307,
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"is_magnetic": true,
"total_magnetization": 7.9983017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.863000Z",
"spacegroup": 33
},
{
"id": "mp-1101432",
"created_at": "2022-09-04T14:47:25.609166Z",
"structure_string": "Ti8 Pb8 O23\n1.0\n3.953370 0.000000 0.000000\n0.000000 11.512371 0.000000\n0.000000 5.042336 11.488354\nTi Pb O\n8 8 23\ndirect\n0.500000 0.146279 0.735847 Ti\n0.500000 0.389814 0.240465 Ti\n0.500000 0.764672 0.989934 Ti\n0.500000 0.265238 0.990611 Ti\n0.500000 0.512043 0.492299 Ti\n0.500000 0.014187 0.489690 Ti\n0.500000 0.639763 0.740590 Ti\n0.500000 0.888500 0.240062 Ti\n0.000000 0.876681 0.749981 Pb\n0.000000 0.748514 0.500573 Pb\n0.000000 0.379231 0.750622 Pb\n0.000000 0.251562 0.495794 Pb\n0.000000 0.123864 0.249710 Pb\n0.000000 0.624620 0.250934 Pb\n0.000000 0.500627 0.000345 Pb\n0.000000 0.000726 0.998270 Pb\n0.500000 0.604634 0.595982 O\n0.500000 0.984496 0.843763 O\n0.500000 0.730401 0.846403 O\n0.500000 0.478585 0.846300 O\n0.500000 0.854314 0.596847 O\n0.500000 0.981192 0.347338 O\n0.500000 0.728099 0.347573 O\n0.500000 0.855556 0.096526 O\n0.500000 0.604418 0.096762 O\n0.500000 0.229713 0.843415 O\n0.500000 0.480010 0.347005 O\n0.500000 0.349000 0.600618 O\n0.500000 0.107341 0.598517 O\n0.500000 0.230215 0.348078 O\n0.500000 0.354940 0.095691 O\n0.500000 0.104773 0.097368 O\n0.000000 0.917983 0.222593 O\n0.000000 0.292268 0.968729 O\n0.000000 0.794552 0.970321 O\n0.000000 0.044765 0.473499 O\n0.000000 0.540601 0.472775 O\n0.000000 0.667252 0.721079 O\n0.000000 0.417987 0.220817 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti",
"density": 7.64908879758719,
"density_atomic": 0.07458896115586514,
"volume": 522.8655741498194,
"volume_molar": 8.073769451508793,
"formula_full": "Ti8 Pb8 O23",
"formula_reduced": "Ti8Pb8O23",
"formula_anonymous": "A8B8C23",
"energy": -310.0226966,
"energy_per_atom": -7.949299912820513,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.2216966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0190599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.508000Z",
"spacegroup": 6
}
]
}