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{
"id": "mp-756010",
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"structure_string": "Fe6 O10 F2\n1.0\n4.641866 0.000000 0.000000\n0.192386 5.532010 0.000000\n0.200666 0.596801 7.586884\nFe O F\n6 10 2\ndirect\n0.513902 0.843562 0.670995 Fe\n0.498365 0.499036 0.998548 Fe\n0.517825 0.177586 0.340220 Fe\n0.995452 0.324413 0.672064 Fe\n0.978984 0.653812 0.324291 Fe\n0.991213 0.999069 0.992243 Fe\n0.815757 0.369289 0.444137 O\n0.801671 0.035198 0.767102 O\n0.806289 0.710222 0.096333 O\n0.696490 0.203594 0.105124 O\n0.690911 0.538479 0.766629 O\n0.691560 0.870113 0.434507 O\n0.306622 0.131515 0.564831 O\n0.310148 0.461602 0.232157 O\n0.303700 0.794251 0.896208 O\n0.185207 0.289780 0.896247 O\n0.196823 0.962493 0.234101 F\n0.199081 0.635987 0.564264 F\n",
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{
"id": "mp-756011",
"created_at": "2022-09-04T14:46:09.584902Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.660420 0.000000 0.000000\n0.000000 5.548881 0.000000\n0.000000 2.638439 12.663575\nFe O F\n10 16 4\ndirect\n0.002356 0.159585 0.402478 Fe\n0.972802 0.755103 0.993766 Fe\n0.977068 0.965044 0.196004 Fe\n0.014116 0.561774 0.795552 Fe\n0.027823 0.358495 0.598410 Fe\n0.472802 0.244897 0.006234 Fe\n0.502356 0.840415 0.597522 Fe\n0.514116 0.438226 0.204448 Fe\n0.477068 0.034956 0.803996 Fe\n0.527823 0.641505 0.401590 Fe\n0.297041 0.198749 0.145146 O\n0.319311 0.597737 0.530761 O\n0.310412 0.795152 0.732867 O\n0.319089 0.397827 0.340788 O\n0.292032 0.994996 0.941763 O\n0.183294 0.496670 0.935976 O\n0.196583 0.295116 0.737669 O\n0.199418 0.093860 0.542030 O\n0.792032 0.005004 0.058237 O\n0.819089 0.602173 0.659212 O\n0.810412 0.204848 0.267133 O\n0.819311 0.402263 0.469239 O\n0.797041 0.801251 0.854854 O\n0.696583 0.704884 0.262331 O\n0.699418 0.906140 0.457970 O\n0.683294 0.503330 0.064024 O\n0.198601 0.891812 0.338496 F\n0.190056 0.695275 0.140082 F\n0.690056 0.304725 0.859918 F\n0.698601 0.108188 0.661504 F\n",
"nsites": 30,
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"elements": [
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"density": 4.515065375112645,
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"volume": 327.4815183483175,
"volume_molar": 6.573799332640301,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.62603542,
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"updated_at": "2021-11-28T01:37:19.985000Z",
"spacegroup": 4
},
{
"id": "mp-756012",
"created_at": "2022-09-04T14:44:05.060125Z",
"structure_string": "Li2 V2 F8\n1.0\n3.036347 5.387542 0.000000\n-3.036347 5.387542 0.000000\n0.000000 1.853157 4.773888\nLi V F\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.149677 0.850323 0.250000 V\n0.850323 0.149677 0.750000 V\n0.789515 0.008414 0.173779 F\n0.207763 0.542840 0.187305 F\n0.008414 0.789515 0.673779 F\n0.542840 0.207763 0.687305 F\n0.792237 0.457160 0.812695 F\n0.210485 0.991586 0.826221 F\n0.457160 0.792237 0.312695 F\n0.991586 0.210485 0.326221 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.846675046750472,
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"volume": 156.186787559553,
"volume_molar": 7.838156829465375,
"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -75.02311242,
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"updated_at": "2021-11-28T01:36:25.259000Z",
"spacegroup": 15
},
{
"id": "mp-756013",
"created_at": "2022-09-04T14:48:29.070505Z",
"structure_string": "Pr2 Si2 O8\n1.0\n-3.643972 3.643972 3.229248\n3.643972 -3.643972 3.229248\n3.643972 3.643972 -3.229248\nPr Si O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.485474 0.660495 0.824980 O\n0.339505 0.164485 0.824980 O\n0.339505 0.514526 0.175020 O\n0.835515 0.660495 0.175020 O\n0.414485 0.089505 0.324980 O\n0.910495 0.585515 0.675020 O\n0.910495 0.235474 0.324980 O\n0.764526 0.089505 0.675020 O\n",
"nsites": 12,
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"density": 4.511347897173616,
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"volume": 171.51869079918345,
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"formula_full": "Pr2 Si2 O8",
"formula_reduced": "PrSiO4",
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"updated_at": "2021-11-28T01:39:57.926000Z",
"spacegroup": 141
},
{
"id": "mp-756014",
"created_at": "2022-09-04T14:46:42.688397Z",
"structure_string": "Ba8 Hf2 O12\n1.0\n5.307615 -5.263208 0.000000\n5.307615 5.263208 0.000000\n0.088443 0.000000 7.474244\nBa Hf O\n8 2 12\ndirect\n0.750000 0.114363 0.385637 Ba\n0.614363 0.250000 0.885637 Ba\n0.885637 0.614363 0.250000 Ba\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.114363 0.385637 0.750000 Ba\n0.385637 0.750000 0.114363 Ba\n0.250000 0.885637 0.614363 Ba\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.926737 0.057593 0.729973 O\n0.942407 0.270027 0.073263 O\n0.770027 0.442407 0.573263 O\n0.270027 0.073263 0.942407 O\n0.426737 0.229973 0.557593 O\n0.557593 0.426737 0.229973 O\n0.442407 0.573263 0.770027 O\n0.573263 0.770027 0.442407 O\n0.729973 0.926737 0.057593 O\n0.229973 0.557593 0.426737 O\n0.057593 0.729973 0.926737 O\n0.073263 0.942407 0.270027 O\n",
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"elements": [
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"density": 6.551650398555645,
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"volume": 417.5872340037799,
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"formula_full": "Ba8 Hf2 O12",
"formula_reduced": "Ba4HfO6",
"formula_anonymous": "AB4C6",
"energy": -165.34861752,
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"updated_at": "2021-11-28T01:37:42.328000Z",
"spacegroup": 167
},
{
"id": "mp-756015",
"created_at": "2022-09-04T14:48:17.577871Z",
"structure_string": "Li4 Al4 Fe4 O12\n1.0\n-5.393025 -1.091406 -0.072028\n0.107219 -0.116119 5.956138\n-0.525114 7.866684 0.045443\nLi Al Fe O\n4 4 4 12\ndirect\n0.496532 0.821916 0.247433 Li\n0.996506 0.321924 0.747426 Li\n0.003455 0.678084 0.252555 Li\n0.503495 0.178078 0.752586 Li\n0.333128 0.337323 0.418215 Al\n0.833067 0.837330 0.918170 Al\n0.166845 0.162676 0.081777 Al\n0.666956 0.662676 0.581834 Al\n0.174206 0.848644 0.584419 Fe\n0.325818 0.651341 0.915564 Fe\n0.674119 0.348617 0.084514 Fe\n0.825864 0.151392 0.415523 Fe\n0.680014 0.682433 0.069552 O\n0.179961 0.182499 0.569594 O\n0.819999 0.817564 0.430435 O\n0.320030 0.317501 0.930409 O\n0.465022 0.173824 0.253936 O\n0.965009 0.673804 0.753931 O\n0.034984 0.326175 0.246062 O\n0.534981 0.826198 0.746067 O\n0.352553 0.642851 0.431185 O\n0.852565 0.142853 0.931151 O\n0.147454 0.857142 0.068821 O\n0.647436 0.357154 0.568842 O\n",
"nsites": 24,
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"elements": [
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"Fe",
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"density": 3.5733224952899763,
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"volume": 256.0814382534361,
"volume_molar": 6.425660279939336,
"formula_full": "Li4 Al4 Fe4 O12",
"formula_reduced": "LiAlFeO3",
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"energy": -176.03123487,
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"updated_at": "2021-11-28T01:38:51.511000Z",
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},
{
"id": "mp-756016",
"created_at": "2022-09-04T14:46:19.695446Z",
"structure_string": "Li4 V4 F16\n1.0\n5.436714 0.000000 0.000000\n0.000000 6.400926 0.000000\n0.000000 0.000000 9.073044\nLi V F\n4 4 16\ndirect\n0.007710 0.531396 0.591303 Li\n0.507710 0.968604 0.408697 Li\n0.492290 0.468604 0.091303 Li\n0.992290 0.031396 0.908697 Li\n0.486885 0.267752 0.757919 V\n0.986885 0.232248 0.242081 V\n0.013115 0.732248 0.257919 V\n0.513115 0.767752 0.742081 V\n0.156610 0.299860 0.693395 F\n0.588473 0.042595 0.619484 F\n0.657771 0.491270 0.644219 F\n0.269089 0.733844 0.593724 F\n0.769089 0.766156 0.406276 F\n0.157771 0.008730 0.355781 F\n0.088473 0.457405 0.380516 F\n0.656610 0.200140 0.306605 F\n0.343390 0.700140 0.193395 F\n0.911527 0.957405 0.119484 F\n0.842229 0.508730 0.144219 F\n0.230911 0.266156 0.093724 F\n0.730911 0.233844 0.906276 F\n0.342229 0.991270 0.855781 F\n0.411527 0.542595 0.880516 F\n0.843390 0.799860 0.806605 F\n",
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"volume": 315.74196746644486,
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"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
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"energy": -150.29645533,
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"updated_at": "2021-11-28T01:37:23.805000Z",
"spacegroup": 19
},
{
"id": "mp-756017",
"created_at": "2022-09-04T14:41:52.743201Z",
"structure_string": "Mn6 O1 F11\n1.0\n3.429621 -3.514742 0.000000\n3.429621 3.514742 0.000000\n0.000000 0.000000 9.977186\nMn O F\n6 1 11\ndirect\n0.011198 0.011198 0.656310 Mn\n0.011198 0.011198 0.343690 Mn\n0.999801 0.999801 0.000000 Mn\n0.504075 0.504075 0.831386 Mn\n0.477289 0.477289 0.500000 Mn\n0.504075 0.504075 0.168614 Mn\n0.201631 0.201631 0.500000 O\n0.196850 0.196850 0.167335 F\n0.196850 0.196850 0.832665 F\n0.689575 0.302140 0.662838 F\n0.689575 0.302140 0.337162 F\n0.697983 0.308794 0.000000 F\n0.302140 0.689575 0.662838 F\n0.302140 0.689575 0.337162 F\n0.308794 0.697983 0.000000 F\n0.782511 0.782511 0.500000 F\n0.812157 0.812157 0.174770 F\n0.812157 0.812157 0.825230 F\n",
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"formula_full": "Mn6 O1 F11",
"formula_reduced": "Mn6OF11",
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"energy": -132.02553068,
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"updated_at": "2021-11-28T01:35:36.178000Z",
"spacegroup": 38
},
{
"id": "mp-756018",
"created_at": "2022-09-04T14:41:48.502157Z",
"structure_string": "Ba3 Mg3 O6\n1.0\n2.987720 -5.174884 0.000000\n2.987720 5.174884 0.000000\n0.000000 0.000000 6.838510\nBa Mg O\n3 3 6\ndirect\n0.000000 0.653650 0.166667 Ba\n0.346350 0.346350 0.500000 Ba\n0.653650 0.000000 0.833333 Ba\n0.000000 0.574765 0.666667 Mg\n0.425235 0.425235 0.000000 Mg\n0.574765 0.000000 0.333333 Mg\n0.297598 0.869018 0.540124 O\n0.130982 0.428580 0.873457 O\n0.571420 0.702402 0.206791 O\n0.428580 0.130982 0.126543 O\n0.702402 0.571420 0.793209 O\n0.869018 0.297598 0.459876 O\n",
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"density": 4.561553749238541,
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"volume": 211.46183443570143,
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"formula_full": "Ba3 Mg3 O6",
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"energy": -75.05511355,
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"spacegroup": 152
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{
"id": "mp-756019",
"created_at": "2022-09-04T14:48:18.382169Z",
"structure_string": "Li3 Si2 Ni2 O8\n1.0\n4.965421 0.000000 0.000000\n0.046942 -5.343502 0.000000\n0.013917 -0.000603 -6.415100\nLi Si Ni O\n3 2 2 8\ndirect\n0.497125 0.168429 0.992459 Li\n0.999864 0.819550 0.503461 Li\n0.005416 0.343324 0.240913 Li\n0.996157 0.326830 0.745547 Si\n0.488226 0.680934 0.248052 Si\n0.998335 0.824613 0.984843 Ni\n0.502023 0.170336 0.493790 Ni\n0.100911 0.191832 0.961712 O\n0.666870 0.274756 0.732416 O\n0.064082 0.620863 0.743196 O\n0.122423 0.187726 0.531217 O\n0.596392 0.840829 0.453587 O\n0.594886 0.382583 0.266932 O\n0.157231 0.681132 0.244615 O\n0.610194 0.819949 0.045078 O\n",
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"volume": 170.21016141315835,
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"formula_full": "Li3 Si2 Ni2 O8",
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},
{
"id": "mp-756020",
"created_at": "2022-09-04T14:44:18.225752Z",
"structure_string": "Rb12 Fe4 O12\n1.0\n7.016293 0.000000 0.000000\n0.000000 7.717171 0.000000\n0.000000 1.083187 11.126162\nRb Fe O\n12 4 12\ndirect\n0.318530 0.356725 0.073621 Rb\n0.628306 0.948632 0.152587 Rb\n0.809106 0.364162 0.194652 Rb\n0.309106 0.635838 0.305348 Rb\n0.128306 0.051368 0.347413 Rb\n0.818530 0.643275 0.426379 Rb\n0.181470 0.356725 0.573621 Rb\n0.871694 0.948632 0.652587 Rb\n0.690894 0.364162 0.694652 Rb\n0.190894 0.635838 0.805348 Rb\n0.371694 0.051368 0.847413 Rb\n0.681470 0.643275 0.926379 Rb\n0.081470 0.846133 0.063664 Fe\n0.581470 0.153867 0.436336 Fe\n0.418530 0.846133 0.563664 Fe\n0.918530 0.153867 0.936336 Fe\n0.328779 0.758551 0.040167 O\n0.048893 0.096597 0.093247 O\n0.944357 0.703686 0.178624 O\n0.444357 0.296314 0.321376 O\n0.548893 0.903403 0.406753 O\n0.828779 0.241449 0.459833 O\n0.171221 0.758551 0.540167 O\n0.451107 0.096597 0.593247 O\n0.555643 0.703686 0.678624 O\n0.055643 0.296314 0.821376 O\n0.951107 0.903403 0.906753 O\n0.671221 0.241449 0.959833 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.9718950072399237,
"density_atomic": 0.04647793366561748,
"volume": 602.4364207205125,
"volume_molar": 12.956989016176811,
"formula_full": "Rb12 Fe4 O12",
"formula_reduced": "Rb3FeO3",
"formula_anonymous": "AB3C3",
"energy": -149.3535374,
"energy_per_atom": -5.334054907142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.0855374,
"band_gap": 1.9968,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9996023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.185000Z",
"spacegroup": 14
},
{
"id": "mp-756021",
"created_at": "2022-09-04T14:41:03.940904Z",
"structure_string": "Li5 Cu2 Ni3 O10\n1.0\n5.032786 0.108753 0.015712\n-1.106388 5.009247 -0.067499\n-1.676927 -2.556787 7.023401\nLi Cu Ni O\n5 2 3 10\ndirect\n0.204564 0.900555 0.404337 Li\n0.384770 0.287585 0.784313 Li\n0.500000 0.500000 0.500000 Li\n0.615230 0.712415 0.215687 Li\n0.795436 0.099445 0.595663 Li\n0.097951 0.697989 0.696154 Cu\n0.902049 0.302011 0.303846 Cu\n0.000000 0.500000 0.000000 Ni\n0.698199 0.896861 0.897547 Ni\n0.301801 0.103139 0.102453 Ni\n0.044936 0.120314 0.863104 O\n0.331530 0.701939 0.932191 O\n0.132756 0.298015 0.529999 O\n0.221041 0.480956 0.239555 O\n0.429596 0.894837 0.661841 O\n0.570404 0.105163 0.338159 O\n0.778959 0.519044 0.760445 O\n0.867244 0.701985 0.470001 O\n0.668470 0.298061 0.067809 O\n0.955064 0.879686 0.136896 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 4.664795230312237,
"density_atomic": 0.11284867854668003,
"volume": 177.22848204843595,
"volume_molar": 5.336474327884072,
"formula_full": "Li5 Cu2 Ni3 O10",
"formula_reduced": "Li5Cu2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -113.51864186,
"energy_per_atom": -5.675932093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.02564186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.394000Z",
"spacegroup": 2
}
]
}