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{
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{
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{
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{
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{
"id": "mp-1105034",
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"structure_string": "K3 Y1 V2 O8\n1.0\n6.021355 0.000000 0.000000\n-3.010678 5.214647 0.000000\n0.000000 0.000000 7.816906\nK Y V O\n3 1 2 8\ndirect\n0.333333 0.666667 0.706724 K\n0.666667 0.333333 0.293276 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.251476 V\n0.666667 0.333333 0.748524 V\n0.333333 0.666667 0.036301 O\n0.666667 0.333333 0.963699 O\n0.174111 0.825889 0.328112 O\n0.651778 0.825889 0.328112 O\n0.174111 0.348222 0.328112 O\n0.825889 0.174111 0.671888 O\n0.348222 0.174111 0.671888 O\n0.825889 0.651778 0.671888 O\n",
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{
"id": "mp-554395",
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"structure_string": "Na10 Li6 Ti4 S16\n1.0\n4.854842 8.853472 0.000000\n-4.854842 8.853472 0.000000\n0.000000 8.366102 8.847801\nNa Li Ti S\n10 6 4 16\ndirect\n0.413782 0.386728 0.734458 Na\n0.008145 0.991855 0.250000 Na\n0.392387 0.900494 0.484025 Na\n0.607613 0.099506 0.515975 Na\n0.586218 0.613272 0.265542 Na\n0.991855 0.008145 0.750000 Na\n0.900494 0.392387 0.984025 Na\n0.099506 0.607613 0.015975 Na\n0.386728 0.413782 0.234458 Na\n0.613272 0.586218 0.765542 Na\n0.806090 0.808519 0.758158 Li\n0.191481 0.193910 0.741842 Li\n0.808519 0.806090 0.258158 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.193910 0.191481 0.241842 Li\n0.848535 0.318843 0.467745 Ti\n0.151465 0.681157 0.532255 Ti\n0.318843 0.848535 0.967745 Ti\n0.681157 0.151465 0.032255 Ti\n0.425278 0.316542 0.008127 S\n0.118071 0.710336 0.176675 S\n0.574722 0.683458 0.991873 S\n0.758178 0.884448 0.049675 S\n0.105081 0.666382 0.747816 S\n0.683458 0.574722 0.491873 S\n0.241822 0.115552 0.950325 S\n0.289664 0.881929 0.323325 S\n0.333618 0.894919 0.752184 S\n0.666382 0.105081 0.247816 S\n0.884448 0.758178 0.549675 S\n0.115552 0.241822 0.450325 S\n0.881929 0.289664 0.823325 S\n0.710336 0.118071 0.676675 S\n0.316542 0.425278 0.508127 S\n0.894919 0.333618 0.252184 S\n",
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{
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"structure_string": "Li4 Mn2 O4 F2\n1.0\n2.658283 4.375229 0.028777\n-2.605693 4.343155 0.023591\n-2.030705 0.015831 4.822143\nLi Mn O F\n4 2 4 2\ndirect\n0.568028 0.593432 0.492748 Li\n0.265810 0.271513 0.493467 Li\n0.394810 0.418581 0.991610 Li\n0.748956 0.765553 0.991499 Li\n0.888284 0.907072 0.489883 Mn\n0.081599 0.095570 0.989730 Mn\n0.119331 0.726990 0.256761 O\n0.004935 0.492838 0.741768 O\n0.715789 0.137349 0.725875 O\n0.463026 0.023231 0.234929 O\n0.346334 0.821921 0.749146 F\n0.800699 0.348349 0.238185 F\n",
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{
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"structure_string": "Mg2 Zn2 H24 C8 O24\n1.0\n7.288180 0.000000 0.000000\n0.000000 8.781905 0.000000\n0.000000 1.244169 9.356584\nMg Zn H C O\n2 2 24 8 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.598140 0.803584 0.735477 H\n0.098140 0.196416 0.764523 H\n0.401860 0.196416 0.264523 H\n0.901860 0.803584 0.235477 H\n0.981333 0.825969 0.603895 H\n0.481333 0.174031 0.896105 H\n0.018667 0.174031 0.396105 H\n0.518667 0.825969 0.103895 H\n0.403756 0.736475 0.451701 H\n0.903756 0.263525 0.048299 H\n0.596244 0.263525 0.548299 H\n0.096244 0.736475 0.951701 H\n0.291425 0.569848 0.724213 H\n0.791425 0.430152 0.775787 H\n0.708575 0.430152 0.275787 H\n0.208575 0.569848 0.224213 H\n0.617026 0.716862 0.490259 H\n0.117026 0.283138 0.009741 H\n0.382974 0.283138 0.509741 H\n0.882974 0.716862 0.990259 H\n0.645988 0.971433 0.776190 H\n0.145988 0.028567 0.723810 H\n0.354012 0.028567 0.223810 H\n0.854012 0.971433 0.276190 H\n0.226849 0.462019 0.773509 C\n0.726849 0.537981 0.726491 C\n0.773151 0.537981 0.226491 C\n0.273151 0.462019 0.273509 C\n0.121860 0.821582 0.560370 C\n0.621860 0.178418 0.939630 C\n0.878140 0.178418 0.439630 C\n0.378140 0.821582 0.060370 C\n0.165527 0.704642 0.500446 O\n0.665527 0.295358 0.999554 O\n0.834473 0.295358 0.499554 O\n0.334473 0.704642 0.000446 O\n0.277554 0.408025 0.899149 O\n0.777554 0.591975 0.600851 O\n0.722446 0.591975 0.100851 O\n0.222446 0.408025 0.399149 O\n0.107678 0.400681 0.701192 O\n0.607678 0.599319 0.798808 O\n0.892322 0.599319 0.298808 O\n0.392322 0.400681 0.201192 O\n0.527677 0.781166 0.429707 O\n0.027677 0.218834 0.070293 O\n0.472323 0.218834 0.570293 O\n0.972323 0.781166 0.929707 O\n0.225546 0.933592 0.576805 O\n0.725546 0.066408 0.923195 O\n0.774454 0.066408 0.423195 O\n0.274454 0.933592 0.076805 O\n0.605437 0.914097 0.698286 O\n0.105437 0.085903 0.801714 O\n0.394563 0.085903 0.301714 O\n0.894563 0.914097 0.198286 O\n",
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{
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"structure_string": "Ce8 Mg4 Se16\n1.0\n13.486023 0.000000 0.000000\n0.000000 4.143913 0.000000\n0.000000 0.000000 14.523191\nCe Mg Se\n8 4 16\ndirect\n0.118892 0.250000 0.072735 Ce\n0.881108 0.750000 0.927265 Ce\n0.381108 0.750000 0.572735 Ce\n0.618892 0.250000 0.427265 Ce\n0.134568 0.250000 0.704290 Ce\n0.865432 0.750000 0.295710 Ce\n0.365432 0.750000 0.204290 Ce\n0.634568 0.250000 0.795710 Ce\n0.107478 0.750000 0.462150 Mg\n0.892522 0.250000 0.537850 Mg\n0.392522 0.250000 0.962150 Mg\n0.607478 0.750000 0.037850 Mg\n0.001081 0.750000 0.614661 Se\n0.998919 0.250000 0.385339 Se\n0.498919 0.250000 0.114661 Se\n0.501081 0.750000 0.885339 Se\n0.028788 0.250000 0.884593 Se\n0.971212 0.750000 0.115407 Se\n0.471212 0.750000 0.384593 Se\n0.528788 0.250000 0.615407 Se\n0.226533 0.250000 0.245998 Se\n0.773467 0.750000 0.754002 Se\n0.273467 0.750000 0.745998 Se\n0.726533 0.250000 0.254002 Se\n0.268024 0.750000 0.014342 Se\n0.731976 0.250000 0.985658 Se\n0.231976 0.250000 0.514342 Se\n0.768024 0.750000 0.485658 Se\n",
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"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Ce-Mg-Se",
"density": 5.07701215474828,
"density_atomic": 0.03449859890467192,
"volume": 811.6271642616808,
"volume_molar": 17.45618938508387,
"formula_full": "Ce8 Mg4 Se16",
"formula_reduced": "Ce2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -160.50728185,
"energy_per_atom": -5.732402923214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.95528185,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.162000Z",
"spacegroup": 62
},
{
"id": "mp-1096269",
"created_at": "2022-09-04T14:46:21.542562Z",
"structure_string": "Li1 Y1 Zn2\n1.0\n-5.587028 5.922853 8.361257\n5.587028 -5.922853 8.361257\n5.587028 5.922853 -8.361257\nLi Y Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.237274 0.237274 Zn\n0.000000 0.762726 0.762726 Zn\n",
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"elements": [
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"Y",
"Zn"
],
"chemical_system": "Li-Y-Zn",
"density": 0.34008690434593786,
"density_atomic": 0.003614236983478746,
"volume": 1106.7342895013908,
"volume_molar": 166.6227418823991,
"formula_full": "Li1 Y1 Zn2",
"formula_reduced": "LiYZn2",
"formula_anonymous": "ABC2",
"energy": -4.81304776,
"energy_per_atom": -1.20326194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.81304776,
"band_gap": 0.262,
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"is_magnetic": true,
"total_magnetization": 1.9999672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.956000Z",
"spacegroup": 71
},
{
"id": "mp-1025262",
"created_at": "2022-09-04T14:46:20.083547Z",
"structure_string": "Sm2 Fe2 Si2 C1\n1.0\n1.988811 5.355727 0.000000\n-1.988811 5.355727 0.000000\n0.000000 4.346132 5.341921\nSm Fe Si C\n2 2 2 1\ndirect\n0.440462 0.440462 0.297378 Sm\n0.559538 0.559538 0.702622 Sm\n0.801901 0.801901 0.091111 Fe\n0.198099 0.198099 0.908889 Fe\n0.830368 0.830368 0.729725 Si\n0.169632 0.169632 0.270275 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Sm",
"density": 7.0127113300261765,
"density_atomic": 0.06151182870465955,
"volume": 113.7992504435126,
"volume_molar": 9.790215779333218,
"formula_full": "Sm2 Fe2 Si2 C1",
"formula_reduced": "Sm2Fe2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -50.78876511,
"energy_per_atom": -7.2555378728571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -50.93076511,
"band_gap": 0.0,
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"total_magnetization": 2.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.472000Z",
"spacegroup": 12
}
]
}