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{
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"structure_string": "Ce2 Mn3 Cu9\n1.0\n0.000000 0.000000 -4.927466\n-3.304224 3.304224 2.463732\n6.279929 6.279929 0.000000\nCe Mn Cu\n2 3 9\ndirect\n0.000000 0.000000 0.003652 Ce\n0.500000 0.000000 0.497707 Ce\n0.000000 0.000000 0.301748 Mn\n0.500000 0.000000 0.808221 Mn\n0.500000 0.000000 0.191876 Mn\n0.000000 0.000000 0.692298 Cu\n0.806817 0.613635 0.501075 Cu\n0.303773 0.607546 0.000262 Cu\n0.696227 0.392454 0.000262 Cu\n0.193183 0.386365 0.501075 Cu\n0.000000 0.500000 0.251421 Cu\n0.500000 0.500000 0.749491 Cu\n0.500000 0.500000 0.251421 Cu\n0.000000 0.500000 0.749491 Cu\n",
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{
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"structure_string": "La8 C12\n1.0\n-4.409441 4.409441 4.409441\n4.409441 -4.409441 4.409441\n4.409441 4.409441 -4.409441\nLa C\n8 12\ndirect\n0.604415 0.604415 0.604415 La\n0.500000 0.000000 0.395585 La\n0.000000 0.395585 0.500000 La\n0.395585 0.500000 0.000000 La\n0.000000 0.895585 0.500000 La\n0.895585 0.500000 0.000000 La\n0.500000 0.000000 0.895585 La\n0.104415 0.104415 0.104415 La\n0.799601 0.049601 0.750000 C\n0.950399 0.200399 0.750000 C\n0.250000 0.549601 0.299601 C\n0.299601 0.250000 0.549601 C\n0.750000 0.950399 0.200399 C\n0.200399 0.750000 0.950399 C\n0.700399 0.450399 0.250000 C\n0.450399 0.250000 0.700399 C\n0.549601 0.299601 0.250000 C\n0.250000 0.700399 0.450399 C\n0.750000 0.799601 0.049601 C\n0.049601 0.750000 0.799601 C\n",
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{
"id": "mp-760142",
"created_at": "2022-09-04T14:40:24.627367Z",
"structure_string": "Li12 Fe5 O16\n1.0\n5.870277 0.000000 0.000000\n-2.822326 5.172695 0.000000\n-0.092710 -0.531461 9.775795\nLi Fe O\n12 5 16\ndirect\n0.669625 0.912788 0.223499 Li\n0.585342 0.789597 0.966961 Li\n0.986861 0.013198 0.029702 Li\n0.227472 0.915904 0.223521 Li\n0.900566 0.803337 0.453227 Li\n0.159591 0.779689 0.956890 Li\n0.321811 0.656734 0.721580 Li\n0.184611 0.381768 0.948297 Li\n0.717658 0.436168 0.234703 Li\n0.815438 0.656115 0.719755 Li\n0.879063 0.260405 0.446141 Li\n0.375938 0.261040 0.448512 Li\n0.326426 0.163288 0.715157 Fe\n0.385941 0.769850 0.459657 Fe\n0.659487 0.346183 0.972466 Fe\n0.196048 0.401251 0.214173 Fe\n0.833586 0.167447 0.714092 Fe\n0.664399 0.853564 0.598125 O\n0.526340 0.063178 0.357222 O\n0.193115 0.847862 0.587178 O\n0.319539 0.675037 0.102358 O\n0.522330 0.590066 0.352255 O\n0.068251 0.579613 0.345327 O\n0.819533 0.668341 0.065448 O\n0.157005 0.322761 0.604734 O\n0.971529 0.468271 0.835528 O\n0.827155 0.212445 0.087280 O\n0.042974 0.104201 0.312816 O\n0.653449 0.308809 0.617662 O\n0.004703 0.017399 0.822310 O\n0.496623 0.477346 0.846357 O\n0.330913 0.220509 0.095160 O\n0.499582 0.021415 0.853694 O\n",
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{
"id": "mp-1222639",
"created_at": "2022-09-04T14:40:24.628347Z",
"structure_string": "Mn3 Zn2 As1 O12\n1.0\n0.000000 2.996696 0.000000\n0.583859 0.000000 7.771292\n12.065015 1.498348 -2.441588\nMn Zn As O\n3 2 1 12\ndirect\n0.996624 0.990027 0.006752 Mn\n0.585134 0.785294 0.829732 Mn\n0.412665 0.292159 0.174670 Mn\n0.177917 0.596515 0.644165 Zn\n0.796767 0.447065 0.406467 Zn\n0.386353 0.796850 0.227295 As\n0.400686 0.583885 0.198628 O\n0.623467 0.564849 0.753067 O\n0.732108 0.574503 0.535783 O\n0.257694 0.168856 0.484613 O\n0.032590 0.758976 0.934819 O\n0.961479 0.230240 0.077042 O\n0.128822 0.840742 0.742355 O\n0.860069 0.302652 0.279863 O\n0.540864 0.021092 0.918271 O\n0.434694 0.937010 0.130613 O\n0.845461 0.858447 0.309079 O\n0.208908 0.146138 0.582185 O\n",
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"formula_full": "Mn3 Zn2 As1 O12",
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{
"id": "mp-1096649",
"created_at": "2022-09-04T14:40:19.915225Z",
"structure_string": "Ta1 V1 Ru2\n1.0\n-4.548650 5.277341 7.468231\n4.548650 -5.277341 7.468231\n4.548650 5.277341 -7.468231\nTa V Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 V\n0.000000 0.253836 0.253836 Ru\n0.000000 0.746164 0.746164 Ru\n",
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{
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"structure_string": "Dy1 Si2 Au2\n1.0\n-2.133796 2.133796 5.137269\n2.133796 -2.133796 5.137269\n2.133796 2.133796 -5.137269\nDy Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.611693 0.611693 0.000000 Si\n0.388307 0.388307 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
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{
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"structure_string": "Ta3 V3 Ni40 B12\n1.0\n12.301025 -3.724005 0.000000\n12.301025 3.724005 0.000000\n11.173622 0.000000 6.350874\nTa V Ni B\n3 3 40 12\ndirect\n0.999996 0.999996 0.999996 Ta\n0.499991 0.499991 0.499991 Ta\n0.375041 0.375041 0.375041 Ta\n0.874928 0.874928 0.874928 V\n0.125056 0.125056 0.125056 V\n0.625069 0.625069 0.625069 V\n0.656924 0.342949 0.999651 Ni\n0.157161 0.842775 0.500622 Ni\n0.828072 0.171722 0.171722 Ni\n0.327751 0.671620 0.671620 Ni\n0.656924 0.999651 0.342949 Ni\n0.157161 0.500622 0.842775 Ni\n0.171722 0.171722 0.828072 Ni\n0.671620 0.671620 0.327751 Ni\n0.999651 0.342949 0.656924 Ni\n0.500622 0.842775 0.157161 Ni\n0.842775 0.500622 0.157161 Ni\n0.342949 0.999651 0.656924 Ni\n0.328268 0.328268 0.672419 Ni\n0.828539 0.828539 0.171288 Ni\n0.672419 0.328268 0.328268 Ni\n0.171288 0.828539 0.828539 Ni\n0.328268 0.672419 0.328268 Ni\n0.828539 0.171288 0.828539 Ni\n0.342949 0.656924 0.999651 Ni\n0.842775 0.157161 0.500622 Ni\n0.999651 0.656924 0.342949 Ni\n0.500622 0.157161 0.842775 Ni\n0.171722 0.828072 0.171722 Ni\n0.671620 0.327751 0.671620 Ni\n0.034689 0.579125 0.579125 Ni\n0.544997 0.073007 0.073007 Ni\n0.579125 0.579125 0.034689 Ni\n0.073007 0.073007 0.544997 Ni\n0.809037 0.809037 0.809037 Ni\n0.306901 0.306901 0.306901 Ni\n0.579125 0.034689 0.579125 Ni\n0.073007 0.544997 0.073007 Ni\n0.453134 0.928718 0.928718 Ni\n0.952155 0.428124 0.428124 Ni\n0.928718 0.928718 0.453134 Ni\n0.428124 0.428124 0.952155 Ni\n0.690006 0.690006 0.690006 Ni\n0.191057 0.191057 0.191057 Ni\n0.928718 0.453134 0.928718 Ni\n0.428124 0.952155 0.428124 Ni\n0.866779 0.866779 0.400130 B\n0.366495 0.366495 0.901050 B\n0.099172 0.633825 0.633825 B\n0.599564 0.132945 0.132945 B\n0.866779 0.400130 0.866779 B\n0.366495 0.901050 0.366495 B\n0.633825 0.633825 0.099172 B\n0.132945 0.132945 0.599564 B\n0.400130 0.866779 0.866779 B\n0.901050 0.366495 0.366495 B\n0.633825 0.099172 0.633825 B\n0.132945 0.599564 0.132945 B\n",
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{
"id": "mp-1517039",
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"structure_string": "Ba8 Ce4 Pr4 O24\n1.0\n9.015916 0.000000 0.000000\n-0.000000 9.015916 -0.000000\n0.000000 -0.000000 9.015916\nBa Ce Pr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.750000 0.250000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.250000 0.250000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.250000 0.750000 Pr\n0.750000 0.750000 0.250000 Pr\n0.219426 0.285706 0.507445 O\n0.219426 0.714294 0.492555 O\n0.780574 0.285706 0.492555 O\n0.780574 0.714294 0.507445 O\n0.285706 0.507445 0.219426 O\n0.714294 0.492555 0.219426 O\n0.285706 0.492555 0.780574 O\n0.714294 0.507445 0.780574 O\n0.507445 0.219426 0.285706 O\n0.492555 0.219426 0.714294 O\n0.492555 0.780574 0.285706 O\n0.507445 0.780574 0.714294 O\n0.280574 0.214294 0.992555 O\n0.280574 0.785706 0.007445 O\n0.719426 0.214294 0.007445 O\n0.719426 0.785706 0.992555 O\n0.214294 0.992555 0.280574 O\n0.785706 0.007445 0.280574 O\n0.214294 0.007445 0.719426 O\n0.785706 0.992555 0.719426 O\n0.992555 0.280574 0.214294 O\n0.007445 0.280574 0.785706 O\n0.007445 0.719426 0.214294 O\n0.992555 0.719426 0.785706 O\n",
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{
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{
"id": "mp-1174725",
"created_at": "2022-09-04T14:40:24.676030Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.025585 0.000000 0.000000\n0.126403 8.036577 0.000000\n0.605888 2.126811 10.458472\nLi Mn Co O\n8 2 4 14\ndirect\n0.144357 0.068600 0.710883 Li\n0.855198 0.929806 0.286868 Li\n0.574062 0.783168 0.855063 Li\n0.713536 0.356990 0.571626 Li\n0.427406 0.213907 0.143196 Li\n0.285389 0.647404 0.432912 Li\n0.001444 0.500341 0.999322 Li\n0.714563 0.856833 0.571953 Li\n0.999510 0.000757 0.999039 Mn\n0.855319 0.426778 0.286705 Mn\n0.429061 0.714307 0.143131 Co\n0.147299 0.582620 0.708045 Co\n0.573605 0.289261 0.855306 Co\n0.278707 0.129915 0.435913 Co\n0.591193 0.047079 0.858686 O\n0.292499 0.916341 0.426411 O\n0.020084 0.755312 0.007916 O\n0.160834 0.339657 0.723117 O\n0.877228 0.183970 0.293622 O\n0.729842 0.603069 0.582112 O\n0.447825 0.474555 0.146715 O\n0.700167 0.110164 0.561099 O\n0.409578 0.954251 0.138004 O\n0.135732 0.796245 0.718230 O\n0.268653 0.374360 0.424452 O\n0.979506 0.245397 0.992542 O\n0.835586 0.672648 0.279940 O\n0.551819 0.526266 0.847192 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.081968689758011,
"density_atomic": 0.1101055789399028,
"volume": 254.30137391387586,
"volume_molar": 5.469423818466973,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.74632935,
"energy_per_atom": -6.490940333928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.24032935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.087000Z",
"spacegroup": 1
},
{
"id": "mp-1185113",
"created_at": "2022-09-04T14:40:24.736610Z",
"structure_string": "La6 Cd2\n1.0\n3.647621 -6.317865 0.000000\n3.647621 6.317865 0.000000\n0.000000 0.000000 5.675006\nLa Cd\n6 2\ndirect\n0.176011 0.352022 0.250000 La\n0.647978 0.823989 0.250000 La\n0.176011 0.823989 0.250000 La\n0.823989 0.647978 0.750000 La\n0.352022 0.176011 0.750000 La\n0.823989 0.176011 0.750000 La\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-La",
"density": 6.718355535110256,
"density_atomic": 0.030585361451708436,
"volume": 261.56303605014733,
"volume_molar": 19.68961775883677,
"formula_full": "La6 Cd2",
"formula_reduced": "La3Cd",
"formula_anonymous": "AB3",
"energy": -32.39360827,
"energy_per_atom": -4.04920103375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -32.39360827,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.029057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.537000Z",
"spacegroup": 194
},
{
"id": "mp-17865",
"created_at": "2022-09-04T14:40:24.741413Z",
"structure_string": "Nb8 Cr2 Se16\n1.0\n3.489549 -6.044076 0.000000\n3.489549 6.044076 0.000000\n0.000000 0.000000 13.835747\nNb Cr Se\n8 2 16\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.250000 Cr\n0.000000 0.000000 0.750000 Cr\n0.832608 0.167392 0.876809 Se\n0.167392 0.832608 0.376809 Se\n0.167392 0.334784 0.376809 Se\n0.665216 0.832608 0.376809 Se\n0.334784 0.167392 0.876809 Se\n0.832608 0.665216 0.623191 Se\n0.333333 0.666667 0.879052 Se\n0.832608 0.665216 0.876809 Se\n0.333333 0.666667 0.620948 Se\n0.666667 0.333333 0.120948 Se\n0.666667 0.333333 0.379052 Se\n0.167392 0.334784 0.123191 Se\n0.665216 0.832608 0.123191 Se\n0.832608 0.167392 0.623191 Se\n0.334784 0.167392 0.623191 Se\n0.167392 0.832608 0.123191 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Nb-Se",
"density": 6.005150176454581,
"density_atomic": 0.04454936547719837,
"volume": 583.6222294413494,
"volume_molar": 13.517904678310856,
"formula_full": "Nb8 Cr2 Se16",
"formula_reduced": "Nb4CrSe8",
"formula_anonymous": "AB4C8",
"energy": -181.42287228,
"energy_per_atom": -6.97780278,
"energy_above_hull": null,
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"energy_uncorrected": -173.87087228,
"band_gap": 0.0,
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"total_magnetization": 8.0423883,
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"updated_at": "2021-11-28T01:34:52.776000Z",
"spacegroup": 194
}
]
}