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{
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{
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"structure_string": "Ba2 La3 Nd1 Cu2 O10\n1.0\n0.000000 0.000000 5.918489\n6.852053 0.005054 0.000000\n0.005054 6.852053 0.000000\nBa La Nd Cu O\n2 3 1 2 10\ndirect\n0.500000 0.000931 0.997216 Ba\n0.500000 0.497216 0.500931 Ba\n0.000000 0.824002 0.324002 La\n0.000000 0.323477 0.174295 La\n0.000000 0.674295 0.823477 La\n0.000000 0.174019 0.674019 Nd\n0.500000 0.498508 0.998508 Cu\n0.500000 0.001071 0.501071 Cu\n0.739507 0.357142 0.857142 O\n0.738488 0.640164 0.140164 O\n0.740516 0.141413 0.364137 O\n0.740516 0.864137 0.641413 O\n0.261512 0.640164 0.140164 O\n0.260493 0.357142 0.857142 O\n0.259484 0.864137 0.641413 O\n0.259484 0.141413 0.364137 O\n0.000000 0.498463 0.502304 O\n0.000000 0.002304 0.998463 O\n",
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{
"id": "mp-774592",
"created_at": "2022-09-04T14:47:14.743719Z",
"structure_string": "Li6 Co3 Sb1 P6 O24\n1.0\n8.650425 0.000000 0.000000\n4.181199 7.610292 0.000000\n4.246616 2.490990 7.189251\nLi Co Sb P O\n6 3 1 6 24\ndirect\n0.031439 0.019061 0.006739 Li\n0.738293 0.159814 0.351300 Li\n0.471707 0.497604 0.486957 Li\n0.308733 0.840918 0.639160 Li\n0.640613 0.309627 0.839218 Li\n0.840015 0.640647 0.310166 Li\n0.144911 0.150125 0.140043 Co\n0.354873 0.358221 0.353113 Co\n0.646999 0.651311 0.648292 Co\n0.855230 0.851916 0.852128 Sb\n0.051779 0.748351 0.443270 P\n0.448914 0.050700 0.744990 P\n0.746089 0.448290 0.047743 P\n0.245246 0.539115 0.957858 P\n0.543624 0.960904 0.247130 P\n0.954001 0.244838 0.535612 P\n0.133171 0.260879 0.505763 O\n0.276922 0.523034 0.120417 O\n0.055527 0.923723 0.265971 O\n0.548549 0.117265 0.276551 O\n0.237433 0.593339 0.434546 O\n0.009095 0.805727 0.613025 O\n0.264247 0.078965 0.906972 O\n0.467809 0.225838 0.575515 O\n0.595212 0.437531 0.239791 O\n0.170282 0.390489 0.998953 O\n0.095013 0.746728 0.906095 O\n0.382365 0.013802 0.184812 O\n0.615266 0.001720 0.810214 O\n0.908285 0.259915 0.070402 O\n0.809436 0.613171 0.003203 O\n0.412529 0.546785 0.773776 O\n0.548243 0.776864 0.414219 O\n0.746842 0.904511 0.092629 O\n0.965191 0.185489 0.389113 O\n0.775213 0.415247 0.555794 O\n0.473318 0.891533 0.695938 O\n0.908210 0.092370 0.743337 O\n0.687666 0.478294 0.894803 O\n0.891708 0.694339 0.475443 O\n",
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{
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"structure_string": "Pr4 O8\n1.0\n3.729333 0.000000 0.000000\n0.000000 6.322257 0.000000\n0.000000 0.000000 7.269554\nPr O\n4 8\ndirect\n0.250000 0.256865 0.611185 Pr\n0.250000 0.756865 0.888815 Pr\n0.750000 0.743135 0.388815 Pr\n0.750000 0.243135 0.111185 Pr\n0.250000 0.139757 0.921694 O\n0.250000 0.639757 0.578306 O\n0.750000 0.860243 0.078306 O\n0.750000 0.360243 0.421694 O\n0.250000 0.018924 0.334132 O\n0.250000 0.518924 0.165868 O\n0.750000 0.981076 0.665868 O\n0.750000 0.481076 0.834132 O\n",
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{
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"created_at": "2022-09-04T14:47:14.791455Z",
"structure_string": "V7 O3\n1.0\n1.570508 5.144261 0.000000\n-1.570508 5.144261 0.000000\n0.000000 0.327288 8.840624\nV O\n7 3\ndirect\n0.500000 0.500000 0.500000 V\n0.362640 0.362640 0.081667 V\n0.637360 0.637360 0.918333 V\n0.201026 0.201026 0.628056 V\n0.798974 0.798974 0.371944 V\n0.080049 0.080049 0.229557 V\n0.919951 0.919951 0.770443 V\n0.000000 0.000000 0.000000 O\n0.718490 0.718490 0.145832 O\n0.281510 0.281510 0.854168 O\n",
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{
"id": "mp-757791",
"created_at": "2022-09-04T14:47:14.840386Z",
"structure_string": "Sm1 Y15 O24\n1.0\n5.365385 7.578604 0.000000\n-5.365385 7.578604 0.000000\n0.000000 7.576109 7.593485\nSm Y O\n1 15 24\ndirect\n0.032214 0.967786 0.500000 Sm\n0.967081 0.032919 0.000000 Y\n0.999963 0.498747 0.750688 Y\n0.716052 0.217611 0.783815 Y\n0.782389 0.283948 0.216185 Y\n0.250354 0.251134 0.031552 Y\n0.250493 0.250309 0.533161 Y\n0.501253 0.000037 0.249312 Y\n0.999946 0.501467 0.248776 Y\n0.498533 0.000054 0.751224 Y\n0.533077 0.466923 0.500000 Y\n0.466869 0.533131 0.000000 Y\n0.749691 0.749507 0.466839 Y\n0.748866 0.749646 0.968448 Y\n0.217357 0.716116 0.282733 Y\n0.283884 0.782643 0.717267 Y\n0.456761 0.240019 0.781451 O\n0.042512 0.260749 0.977993 O\n0.031269 0.725021 0.765022 O\n0.728698 0.031787 0.260713 O\n0.532182 0.228071 0.479420 O\n0.229159 0.532337 0.978906 O\n0.759981 0.543239 0.218549 O\n0.739251 0.957488 0.022007 O\n0.228881 0.989224 0.792933 O\n0.989032 0.234073 0.288200 O\n0.510745 0.270950 0.011296 O\n0.270923 0.510829 0.511175 O\n0.010776 0.771119 0.207067 O\n0.489171 0.729077 0.488825 O\n0.765927 0.010968 0.711800 O\n0.729050 0.489255 0.988704 O\n0.238645 0.456840 0.282234 O\n0.265664 0.042603 0.477503 O\n0.771929 0.467818 0.520580 O\n0.467663 0.770841 0.021094 O\n0.274979 0.968731 0.234978 O\n0.968213 0.271302 0.739287 O\n0.543160 0.761355 0.717766 O\n0.957397 0.734336 0.522497 O\n",
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{
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{
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000001 0.000003 4.906992\n9.158409 0.000085 0.000001\n0.000033 6.311082 0.000003\nLi V Si O\n4 4 4 16\ndirect\n0.477858 0.166351 0.750020 Li\n0.977856 0.333657 0.249987 Li\n0.022142 0.666348 0.750021 Li\n0.522141 0.833652 0.249986 Li\n0.000061 0.000029 0.499919 V\n0.499915 0.500006 0.499920 V\n0.999915 0.000010 0.000055 V\n0.500128 0.499902 0.000041 V\n0.476769 0.178160 0.249917 Si\n0.976766 0.321849 0.750084 Si\n0.023233 0.678154 0.249916 Si\n0.523230 0.821842 0.750088 Si\n0.802313 0.124677 0.249977 O\n0.302314 0.375327 0.750028 O\n0.697683 0.624676 0.249977 O\n0.197686 0.875331 0.750028 O\n0.909123 0.141648 0.749975 O\n0.409129 0.358350 0.250028 O\n0.590867 0.641651 0.749976 O\n0.090876 0.858357 0.250028 O\n0.329213 0.118602 0.035078 O\n0.329190 0.118570 0.464920 O\n0.829228 0.381401 0.964923 O\n0.829199 0.381437 0.535094 O\n0.170777 0.618599 0.035087 O\n0.170796 0.618570 0.464911 O\n0.670810 0.881436 0.535087 O\n0.670783 0.881404 0.964930 O\n",
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{
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{
"id": "mp-754080",
"created_at": "2022-09-04T14:47:14.808046Z",
"structure_string": "Li1 V3 Zn2 O8\n1.0\n5.164601 -2.986836 0.000000\n5.164601 2.986836 0.000000\n3.437228 0.000000 4.876448\nLi V Zn O\n1 3 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.120561 0.120561 0.120561 Zn\n0.879439 0.879439 0.879439 Zn\n0.742564 0.742564 0.742564 O\n0.285833 0.748913 0.748913 O\n0.714167 0.251087 0.251087 O\n0.251087 0.251087 0.714167 O\n0.251087 0.714167 0.251087 O\n0.257436 0.257436 0.257436 O\n0.748913 0.285833 0.748913 O\n0.748913 0.748913 0.285833 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Zn",
"O"
],
"chemical_system": "Li-O-V-Zn",
"density": 4.6200266100923875,
"density_atomic": 0.09305640922185379,
"volume": 150.44638103994427,
"volume_molar": 6.471494881822426,
"formula_full": "Li1 V3 Zn2 O8",
"formula_reduced": "LiV3Zn2O8",
"formula_anonymous": "AB2C3D8",
"energy": -103.34226411,
"energy_per_atom": -7.381590293571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.74626411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.789000Z",
"spacegroup": 166
},
{
"id": "mp-1221031",
"created_at": "2022-09-04T14:47:13.942587Z",
"structure_string": "Na1 Nd9 Si6 O26\n1.0\n4.826165 -8.359163 0.000000\n4.826165 8.359163 0.000000\n0.000000 0.000000 7.106372\nNa Nd Si O\n1 9 6 26\ndirect\n0.666667 0.333333 0.494843 Na\n0.000000 0.000000 0.999182 Nd\n0.000000 0.000000 0.499496 Nd\n0.666667 0.333333 0.997933 Nd\n0.573477 0.673275 0.747812 Nd\n0.326725 0.900202 0.747812 Nd\n0.099798 0.426523 0.747812 Nd\n0.088512 0.655536 0.251453 Nd\n0.344464 0.432976 0.251453 Nd\n0.567024 0.911488 0.251453 Nd\n0.363354 0.295003 0.750220 Si\n0.704997 0.068350 0.750220 Si\n0.931650 0.636646 0.750220 Si\n0.303708 0.036240 0.247082 Si\n0.963760 0.267468 0.247082 Si\n0.732532 0.696292 0.247082 Si\n0.411462 0.419105 0.571632 O\n0.580895 0.992357 0.571632 O\n0.007643 0.588538 0.571632 O\n0.231789 0.914373 0.063393 O\n0.085627 0.317415 0.063393 O\n0.682585 0.768211 0.063393 O\n0.238206 0.919114 0.434655 O\n0.080886 0.319092 0.434655 O\n0.680908 0.761794 0.434655 O\n0.424127 0.414506 0.936022 O\n0.585494 0.009622 0.936022 O\n0.990378 0.575873 0.936022 O\n0.167111 0.175362 0.749274 O\n0.824638 0.991749 0.749274 O\n0.008251 0.832889 0.749274 O\n0.496034 0.144984 0.239857 O\n0.855016 0.351050 0.239857 O\n0.648950 0.503966 0.239857 O\n0.333333 0.666667 0.756417 O\n0.333333 0.666667 0.251128 O\n0.454919 0.191977 0.759166 O\n0.808023 0.262942 0.759166 O\n0.737058 0.545081 0.759166 O\n0.205739 0.136511 0.249759 O\n0.863489 0.069228 0.249759 O\n0.930772 0.794261 0.249759 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Si",
"O"
],
"chemical_system": "Na-Nd-O-Si",
"density": 5.518903501930912,
"density_atomic": 0.07324979223124257,
"volume": 573.3804659460334,
"volume_molar": 8.221375892765238,
"formula_full": "Na1 Nd9 Si6 O26",
"formula_reduced": "NaNd9(Si3O13)2",
"formula_anonymous": "AB6C9D26",
"energy": -358.04596421,
"energy_per_atom": -8.524903909761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.18396421000006,
"band_gap": 4.4314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.407000Z",
"spacegroup": 143
}
]
}