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{
"id": "mp-753936",
"created_at": "2022-09-04T14:42:07.955917Z",
"structure_string": "Li4 Fe2 Si2 O10\n1.0\n6.430161 -0.000126 0.000000\n-0.000126 6.430211 0.000000\n0.000000 0.000000 4.494251\nLi Fe Si O\n4 2 2 10\ndirect\n0.000021 0.000021 0.999968 Li\n0.000021 0.499979 0.999968 Li\n0.499979 0.499979 0.999968 Li\n0.499979 0.000021 0.999968 Li\n0.249998 0.249992 0.606858 Fe\n0.750001 0.750006 0.393151 Fe\n0.249998 0.750002 0.500046 Si\n0.750003 0.249998 0.500043 Si\n0.046837 0.750011 0.278223 O\n0.250011 0.250011 0.213829 O\n0.249994 0.546823 0.721770 O\n0.249989 0.953171 0.721805 O\n0.453170 0.750007 0.278258 O\n0.546822 0.249993 0.721770 O\n0.750011 0.046837 0.278223 O\n0.750006 0.453170 0.278258 O\n0.749989 0.749989 0.786091 O\n0.953172 0.249989 0.721805 O\n",
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"formula_full": "Li4 Fe2 Si2 O10",
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{
"id": "mp-753937",
"created_at": "2022-09-04T14:44:00.684119Z",
"structure_string": "Ho2 V2 O7\n1.0\n4.749796 3.331111 0.000000\n-4.749796 3.331111 0.000000\n0.000000 0.962456 5.153889\nHo V O\n2 2 7\ndirect\n0.687534 0.312466 0.500000 Ho\n0.312466 0.687534 0.500000 Ho\n0.754672 0.754672 0.899266 V\n0.245328 0.245328 0.100734 V\n0.934380 0.609378 0.706107 O\n0.609378 0.934380 0.706107 O\n0.577485 0.577485 0.222590 O\n0.422515 0.422515 0.777410 O\n0.000000 0.000000 0.000000 O\n0.390622 0.065620 0.293893 O\n0.065620 0.390622 0.293893 O\n",
"nsites": 11,
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"elements": [
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"density": 5.536187807285252,
"density_atomic": 0.06744714432866583,
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"formula_full": "Ho2 V2 O7",
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"formula_anonymous": "A2B2C7",
"energy": -96.90491298000002,
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"updated_at": "2021-11-28T01:36:08.097000Z",
"spacegroup": 12
},
{
"id": "mp-753938",
"created_at": "2022-09-04T14:41:32.810285Z",
"structure_string": "Mn4 O2 F6\n1.0\n3.087653 0.000011 0.099588\n-0.000006 5.162237 0.000684\n-0.331914 0.001446 10.633994\nMn O F\n4 2 6\ndirect\n0.244526 0.500991 0.846210 Mn\n0.244489 0.998869 0.346335 Mn\n0.744230 0.050864 0.638894 Mn\n0.744158 0.449134 0.138878 Mn\n0.244187 0.240771 0.703767 O\n0.244112 0.259267 0.203839 O\n0.244291 0.843998 0.559591 F\n0.244240 0.656002 0.059546 F\n0.744264 0.310737 0.945324 F\n0.744448 0.750856 0.786613 F\n0.744231 0.189337 0.445375 F\n0.744427 0.749174 0.286625 F\n",
"nsites": 12,
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"elements": [
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"density": 3.5795085001365092,
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"volume": 169.66795346941757,
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"formula_full": "Mn4 O2 F6",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
"energy": -88.97739029,
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"updated_at": "2021-11-28T01:35:26.142000Z",
"spacegroup": 26
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{
"id": "mp-753939",
"created_at": "2022-09-04T14:47:12.907160Z",
"structure_string": "Li4 Sn4 P4 O16\n1.0\n4.868779 0.000000 0.000000\n0.000000 7.169465 0.000000\n0.000000 0.000000 10.870271\nLi Sn P O\n4 4 4 16\ndirect\n0.470946 0.744259 0.241483 Li\n0.529054 0.244259 0.258517 Li\n0.029054 0.255741 0.741483 Li\n0.970946 0.755741 0.758517 Li\n0.945368 0.005015 0.041210 Sn\n0.054632 0.505015 0.458790 Sn\n0.554632 0.994985 0.541210 Sn\n0.445368 0.494985 0.958790 Sn\n0.874304 0.511970 0.167435 P\n0.125696 0.011970 0.332565 P\n0.625696 0.488030 0.667435 P\n0.374304 0.988030 0.832565 P\n0.745734 0.681403 0.095249 O\n0.767139 0.334751 0.096394 O\n0.187219 0.522497 0.179942 O\n0.267913 0.007790 0.201902 O\n0.732087 0.507790 0.298098 O\n0.812781 0.022497 0.320058 O\n0.232861 0.834751 0.403606 O\n0.254266 0.181403 0.404751 O\n0.754266 0.318597 0.595249 O\n0.732861 0.665249 0.596394 O\n0.312781 0.477503 0.679942 O\n0.232087 0.992210 0.701902 O\n0.767913 0.492210 0.798098 O\n0.687219 0.977503 0.820058 O\n0.267139 0.165249 0.903606 O\n0.245734 0.818597 0.904751 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-P-Sn",
"density": 3.861992593418202,
"density_atomic": 0.07379226641484057,
"volume": 379.443556355776,
"volume_molar": 8.160937524462415,
"formula_full": "Li4 Sn4 P4 O16",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -191.93015338,
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"updated_at": "2021-11-28T01:37:55.328000Z",
"spacegroup": 19
},
{
"id": "mp-753940",
"created_at": "2022-09-04T14:48:05.406222Z",
"structure_string": "K1 Li1 Mn1 S2\n1.0\n-2.031336 2.031336 6.645543\n2.031336 -2.031336 6.645543\n2.031336 2.031336 -6.645543\nK Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Mn\n0.649377 0.649377 0.000000 S\n0.350623 0.350623 0.000000 S\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
"chemical_system": "K-Li-Mn-S",
"density": 2.499548090785788,
"density_atomic": 0.04558437555974006,
"volume": 109.686705995288,
"volume_molar": 13.210975660087206,
"formula_full": "K1 Li1 Mn1 S2",
"formula_reduced": "KLiMnS2",
"formula_anonymous": "ABCD2",
"energy": -26.632077440000003,
"energy_per_atom": -5.326415488,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.586000Z",
"spacegroup": 119
},
{
"id": "mp-753941",
"created_at": "2022-09-04T14:46:28.706958Z",
"structure_string": "Li4 Cr6 O12\n1.0\n2.569024 -4.443261 0.000000\n2.569024 4.443261 0.000000\n0.000000 0.000000 10.100355\nLi Cr O\n4 6 12\ndirect\n0.158135 0.658135 0.750000 Li\n0.341865 0.841865 0.250000 Li\n0.658135 0.158135 0.750000 Li\n0.841865 0.341865 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.334734 0.665266 0.000000 Cr\n0.834734 0.165266 0.500000 Cr\n0.165266 0.834734 0.500000 Cr\n0.665266 0.334734 0.000000 Cr\n0.169500 0.169500 0.594233 O\n0.330500 0.330500 0.094233 O\n0.669500 0.669500 0.905767 O\n0.993302 0.336331 0.893321 O\n0.830500 0.830500 0.405767 O\n0.163669 0.506698 0.393321 O\n0.493302 0.836331 0.606679 O\n0.663669 0.006698 0.106679 O\n0.006698 0.663669 0.106679 O\n0.336331 0.993302 0.893321 O\n0.506698 0.163669 0.393321 O\n0.836331 0.493302 0.606679 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.8291856080869358,
"density_atomic": 0.09540827869619703,
"volume": 230.5879563140774,
"volume_molar": 6.311968774927749,
"formula_full": "Li4 Cr6 O12",
"formula_reduced": "Li2Cr3O6",
"formula_anonymous": "A2B3C6",
"energy": -173.99705626,
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"updated_at": "2021-11-28T01:37:36.091000Z",
"spacegroup": 64
},
{
"id": "mp-753942",
"created_at": "2022-09-04T14:45:07.339643Z",
"structure_string": "Ba2 Y6 Br22\n1.0\n5.660292 0.000000 0.000000\n0.000000 10.889517 0.000000\n0.000000 0.000000 20.441340\nBa Y Br\n2 6 22\ndirect\n0.000000 0.250000 0.010008 Ba\n0.000000 0.750000 0.989992 Ba\n0.000000 0.501279 0.236652 Y\n0.000000 0.998721 0.236652 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.498721 0.763348 Y\n0.000000 0.001279 0.763348 Y\n0.500000 0.250000 0.062613 Br\n0.000000 0.535166 0.100887 Br\n0.000000 0.964834 0.100887 Br\n0.000000 0.250000 0.202702 Br\n0.500000 0.502048 0.238742 Br\n0.500000 0.997952 0.238742 Br\n0.000000 0.750000 0.273079 Br\n0.000000 0.427342 0.368497 Br\n0.000000 0.072658 0.368497 Br\n0.000000 0.750000 0.463257 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.250000 0.536743 Br\n0.000000 0.572658 0.631503 Br\n0.000000 0.927342 0.631503 Br\n0.000000 0.250000 0.726921 Br\n0.500000 0.497952 0.761258 Br\n0.500000 0.002048 0.761258 Br\n0.000000 0.750000 0.797298 Br\n0.000000 0.464834 0.899113 Br\n0.000000 0.035166 0.899113 Br\n0.500000 0.750000 0.937387 Br\n",
"nsites": 30,
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"elements": [
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"Y",
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],
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"density": 3.3817777205527264,
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"volume": 1259.9601661148092,
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"formula_full": "Ba2 Y6 Br22",
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"energy": -146.77970406,
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"updated_at": "2021-11-28T01:36:56.896000Z",
"spacegroup": 51
},
{
"id": "mp-753943",
"created_at": "2022-09-04T14:47:59.583357Z",
"structure_string": "Li2 Fe1 S2\n1.0\n1.943178 -3.365682 0.000000\n1.943178 3.365682 0.000000\n0.000000 0.000000 6.214299\nLi Fe S\n2 1 2\ndirect\n0.000000 0.000000 0.346777 Li\n0.666667 0.333333 0.031539 Li\n0.333333 0.666667 0.624949 Fe\n0.000000 0.000000 0.747892 S\n0.333333 0.666667 0.248843 S\n",
"nsites": 5,
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"elements": [
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"density": 2.734528025813226,
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"volume": 81.28451262508949,
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"formula_full": "Li2 Fe1 S2",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -25.7107509,
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"updated_at": "2021-11-28T01:38:26.791000Z",
"spacegroup": 156
},
{
"id": "mp-753944",
"created_at": "2022-09-04T14:40:32.521975Z",
"structure_string": "Li8 Mn6 O10 F6\n1.0\n-2.933047 -0.000016 0.000012\n0.000025 12.019484 10.197716\n-1.466480 4.231340 -5.028721\nLi Mn O F\n8 6 10 6\ndirect\n0.118496 0.378149 0.762891 Li\n0.618509 0.878159 0.762866 Li\n0.768731 0.260235 0.462435 Li\n0.268708 0.760222 0.462482 Li\n0.367244 0.119318 0.265552 Li\n0.867240 0.619293 0.265561 Li\n0.003780 0.001414 0.992475 Li\n0.503774 0.501397 0.992486 Li\n0.553240 0.693354 0.893489 Mn\n0.316080 0.928753 0.367909 Mn\n0.682621 0.061520 0.634716 Mn\n0.053240 0.193376 0.893486 Mn\n0.816102 0.428723 0.367869 Mn\n0.182636 0.561516 0.634685 Mn\n0.281204 0.352474 0.437697 O\n0.781185 0.852500 0.437735 O\n0.827774 0.017527 0.344466 O\n0.327798 0.517498 0.344424 O\n0.543829 0.096354 0.912298 O\n0.043833 0.596345 0.912292 O\n0.657139 0.482754 0.685714 O\n0.157127 0.982773 0.685731 O\n0.213878 0.139354 0.572199 O\n0.713881 0.639342 0.572198 O\n0.893156 0.198092 0.213596 F\n0.393139 0.698039 0.213625 F\n0.979875 0.421601 0.040408 F\n0.479895 0.921673 0.040387 F\n0.605424 0.286632 0.789202 F\n0.105465 0.786609 0.789129 F\n",
"nsites": 30,
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"elements": [
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"formula_full": "Li8 Mn6 O10 F6",
"formula_reduced": "Li4Mn3O5F3",
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"updated_at": "2021-11-28T01:35:00.562000Z",
"spacegroup": 8
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{
"id": "mp-753945",
"created_at": "2022-09-04T14:45:37.343233Z",
"structure_string": "Cl4 O4 F12\n1.0\n4.972977 0.000000 0.000000\n-0.073792 7.977087 0.000000\n-0.018748 -1.736773 7.786166\nCl O F\n4 4 12\ndirect\n0.512487 0.719873 0.742269 Cl\n0.019509 0.838261 0.183314 Cl\n0.980491 0.161739 0.816686 Cl\n0.487513 0.280127 0.257731 Cl\n0.641844 0.571019 0.768271 O\n0.175699 0.840698 0.332270 O\n0.824301 0.159302 0.667730 O\n0.358156 0.428981 0.231729 O\n0.763560 0.876507 0.868491 F\n0.642580 0.770484 0.567050 F\n0.753001 0.292464 0.969976 F\n0.742112 0.961756 0.286093 F\n0.243344 0.622350 0.614342 F\n0.180331 0.334648 0.843484 F\n0.819669 0.665352 0.156516 F\n0.756656 0.377650 0.385658 F\n0.246999 0.707536 0.030024 F\n0.257888 0.038244 0.713907 F\n0.357420 0.229516 0.432950 F\n0.236440 0.123493 0.131509 F\n",
"nsites": 20,
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"elements": [
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"volume": 308.87619440434975,
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"formula_full": "Cl4 O4 F12",
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{
"id": "mp-753946",
"created_at": "2022-09-04T14:42:38.876298Z",
"structure_string": "Li1 Co1 S2\n1.0\n1.712405 -2.965973 0.000000\n1.712405 2.965973 0.000000\n0.000000 0.000000 5.673289\nLi Co S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.701505 S\n0.666667 0.333333 0.298495 S\n",
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"density": 3.746000926660213,
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"formula_full": "Li1 Co1 S2",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.31914177,
"band_gap": 0.4485999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.829000Z",
"spacegroup": 164
},
{
"id": "mp-753947",
"created_at": "2022-09-04T14:42:58.238853Z",
"structure_string": "Lu2 H2 O4\n1.0\n3.390480 0.000000 0.000000\n0.000000 4.762341 0.000000\n0.000000 0.000000 5.364988\nLu H O\n2 2 4\ndirect\n0.000000 0.723468 0.982797 Lu\n0.500000 0.276532 0.482797 Lu\n0.500000 0.194581 0.963191 H\n0.000000 0.805419 0.463191 H\n0.500000 0.018233 0.852706 O\n0.000000 0.516023 0.624082 O\n0.000000 0.981767 0.352706 O\n0.500000 0.483977 0.124082 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Lu",
"H",
"O"
],
"chemical_system": "H-Lu-O",
"density": 7.973282724560934,
"density_atomic": 0.09235056484184136,
"volume": 86.62643280743025,
"volume_molar": 6.520957148787837,
"formula_full": "Lu2 H2 O4",
"formula_reduced": "LuHO2",
"formula_anonymous": "ABC2",
"energy": -60.0135042,
"energy_per_atom": -7.501688025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.2655042,
"band_gap": 4.8555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.723000Z",
"spacegroup": 31
}
]
}