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{
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{
"id": "mp-1360457",
"created_at": "2022-09-04T14:39:41.173907Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.338926 0.000000 0.000000\n-2.578259 6.877930 0.000000\n-0.918645 -3.558041 9.787536\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.562289 0.152077 0.782563 Li\n0.437711 0.847923 0.217437 Li\n0.999619 0.994145 0.747400 Mn\n0.000381 0.005855 0.252600 Mn\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.129354 0.775265 0.025674 P\n0.121520 0.768117 0.527185 P\n0.870646 0.224735 0.974326 P\n0.878480 0.231883 0.472815 P\n0.718906 0.657539 0.246068 H\n0.693494 0.660114 0.742741 H\n0.281094 0.342461 0.753932 H\n0.306506 0.339886 0.257259 H\n0.325524 0.277083 0.685638 O\n0.700630 0.357611 0.435718 O\n0.804312 0.619290 0.584798 O\n0.311603 0.284975 0.179246 O\n0.179031 0.925802 0.109720 O\n0.177884 0.931845 0.599006 O\n0.206618 0.864527 0.372833 O\n0.793382 0.135473 0.627167 O\n0.688951 0.343994 0.933071 O\n0.814063 0.624164 0.076245 O\n0.195688 0.380710 0.415202 O\n0.299370 0.642389 0.564282 O\n0.227751 0.891677 0.873574 O\n0.772249 0.108323 0.126426 O\n0.820969 0.074198 0.890280 O\n0.822116 0.068155 0.400994 O\n0.674476 0.722917 0.314362 O\n0.185937 0.375836 0.923755 O\n0.311049 0.656006 0.066929 O\n0.688397 0.715025 0.820754 O\n",
"nsites": 34,
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"elements": [
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"V",
"P",
"H",
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],
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"density_atomic": 0.09460060017644081,
"volume": 359.4057536272091,
"volume_molar": 6.365858936167453,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
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"energy_uncorrected": -153.21474446,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.780000Z",
"spacegroup": 2
},
{
"id": "mp-1226526",
"created_at": "2022-09-04T14:39:25.806429Z",
"structure_string": "Ce1 Pr1 Fe4\n1.0\n0.000000 3.698512 3.698512\n3.698512 0.000000 3.698512\n3.698512 3.698512 0.000000\nCe Pr Fe\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Pr\n0.624516 0.624516 0.126453 Fe\n0.624516 0.126453 0.624516 Fe\n0.126453 0.624516 0.624516 Fe\n0.624516 0.624516 0.624516 Fe\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Pr",
"Fe"
],
"chemical_system": "Ce-Fe-Pr",
"density": 8.277824717432093,
"density_atomic": 0.05929801537186791,
"volume": 101.1838248274075,
"volume_molar": 10.155720595763844,
"formula_full": "Ce1 Pr1 Fe4",
"formula_reduced": "CePrFe4",
"formula_anonymous": "ABC4",
"energy": -44.35556136,
"energy_per_atom": -7.392593560000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -44.35556136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.779000Z",
"spacegroup": 216
},
{
"id": "mp-29909",
"created_at": "2022-09-04T14:39:39.179349Z",
"structure_string": "Ba8 I12 O2\n1.0\n5.534921 -9.586764 0.000000\n5.534921 9.586764 0.000000\n0.000000 0.000000 8.626255\nBa I O\n8 12 2\ndirect\n0.795520 0.591040 0.129965 Ba\n0.204480 0.795520 0.629965 Ba\n0.591040 0.795520 0.629965 Ba\n0.408960 0.204480 0.129965 Ba\n0.795520 0.204480 0.129965 Ba\n0.204480 0.408960 0.629965 Ba\n0.666667 0.333333 0.523735 Ba\n0.333333 0.666667 0.023735 Ba\n0.860569 0.721138 0.510794 I\n0.139431 0.860569 0.010794 I\n0.721138 0.860569 0.010794 I\n0.278862 0.139431 0.510794 I\n0.860569 0.139431 0.510794 I\n0.139431 0.278862 0.010794 I\n0.533183 0.466817 0.827137 I\n0.066367 0.533183 0.327137 I\n0.466817 0.933633 0.327137 I\n0.533183 0.066367 0.827137 I\n0.933633 0.466817 0.827137 I\n0.466817 0.533183 0.327137 I\n0.666667 0.333333 0.224466 O\n0.333333 0.666667 0.724466 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"I",
"O"
],
"chemical_system": "Ba-I-O",
"density": 4.813126469047882,
"density_atomic": 0.024031834810543534,
"volume": 915.4523644756371,
"volume_molar": 25.05901362703232,
"formula_full": "Ba8 I12 O2",
"formula_reduced": "Ba4I6O",
"formula_anonymous": "AB4C6",
"energy": -93.51948496,
"energy_per_atom": -4.25088568,
"energy_above_hull": null,
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"energy_uncorrected": -87.59748496,
"band_gap": 3.9787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.777000Z",
"spacegroup": 186
},
{
"id": "mp-1228014",
"created_at": "2022-09-04T14:39:24.644550Z",
"structure_string": "Ca1 Ti2 Pb1 O6\n1.0\n3.818419 0.000000 0.000000\n0.000000 3.832291 4.421834\n0.000000 -3.832291 4.421834\nCa Ti Pb O\n1 2 1 6\ndirect\n0.000000 0.946364 0.946364 Ca\n0.500000 0.479960 0.986164 Ti\n0.500000 0.986164 0.479960 Ti\n0.000000 0.469487 0.469487 Pb\n0.500000 0.249430 0.821103 O\n0.500000 0.821103 0.249430 O\n0.000000 0.534455 0.037403 O\n0.000000 0.037403 0.534455 O\n0.500000 0.302285 0.302285 O\n0.500000 0.765349 0.765349 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Ti",
"density": 5.6330996708578835,
"density_atomic": 0.0772725969360473,
"volume": 129.4119829863651,
"volume_molar": 7.7933717757461585,
"formula_full": "Ca1 Ti2 Pb1 O6",
"formula_reduced": "CaTi2PbO6",
"formula_anonymous": "ABC2D6",
"energy": -82.52695934,
"energy_per_atom": -8.252695934,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -78.40495934,
"band_gap": 2.2307,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.775000Z",
"spacegroup": 38
},
{
"id": "mp-1014462",
"created_at": "2022-09-04T14:39:47.222982Z",
"structure_string": "Li2 Y1 Al1\n1.0\n-1.658397 2.515551 5.967528\n1.658397 -2.515551 5.967528\n1.658397 2.515551 -5.967528\nLi Y Al\n2 1 1\ndirect\n0.220057 0.220057 0.000000 Li\n0.779943 0.779943 0.000000 Li\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Al"
],
"chemical_system": "Al-Li-Y",
"density": 2.163940270699982,
"density_atomic": 0.040168341860836114,
"volume": 99.58090911141083,
"volume_molar": 14.992256291942065,
"formula_full": "Li2 Y1 Al1",
"formula_reduced": "Li2YAl",
"formula_anonymous": "ABC2",
"energy": -13.68449968,
"energy_per_atom": -3.42112492,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -13.68449968,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.770000Z",
"spacegroup": 71
},
{
"id": "mp-22175",
"created_at": "2022-09-04T14:39:48.333893Z",
"structure_string": "Eu2 C4 S4 N4\n1.0\n3.223245 5.113027 0.000000\n-3.223245 5.113027 0.000000\n0.000000 0.167552 8.119060\nEu C S N\n2 4 4 4\ndirect\n0.912175 0.087825 0.750000 Eu\n0.087825 0.912175 0.250000 Eu\n0.513295 0.247956 0.101540 C\n0.247956 0.513295 0.601540 C\n0.486705 0.752044 0.898460 C\n0.752044 0.486705 0.398460 C\n0.765054 0.640100 0.826646 S\n0.359900 0.234946 0.673354 S\n0.234946 0.359900 0.173354 S\n0.640100 0.765054 0.326646 S\n0.719241 0.161694 0.050016 N\n0.161694 0.719241 0.550016 N\n0.838306 0.280759 0.449984 N\n0.280759 0.838306 0.949984 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Eu",
"C",
"S",
"N"
],
"chemical_system": "C-Eu-N-S",
"density": 3.327479644452837,
"density_atomic": 0.05231435623960665,
"volume": 267.6129652800878,
"volume_molar": 11.511449615126295,
"formula_full": "Eu2 C4 S4 N4",
"formula_reduced": "EuC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy": -116.80487383000002,
"energy_per_atom": -8.34320527357143,
"energy_above_hull": null,
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"energy_uncorrected": -113.34887383,
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"updated_at": "2021-11-28T01:34:23.769000Z",
"spacegroup": 15
},
{
"id": "mp-1080186",
"created_at": "2022-09-04T14:39:18.602194Z",
"structure_string": "Ca2 Al4 Si6 O20\n1.0\n-0.803668 -0.266540 8.014751\n5.858987 7.683297 -0.636082\n-5.921934 7.634992 1.396153\nCa Al Si O\n2 4 6 20\ndirect\n0.383469 0.278782 0.809283 Ca\n0.880400 0.181857 0.723498 Ca\n0.720873 0.739246 0.983039 Al\n0.212829 0.015479 0.258215 Al\n0.622774 0.152088 0.075860 Al\n0.129576 0.921834 0.849884 Al\n0.963511 0.010892 0.043360 Si\n0.466378 0.957038 0.986552 Si\n0.052541 0.168543 0.441579 Si\n0.557988 0.559134 0.834888 Si\n0.111472 0.940086 0.559596 Si\n0.608037 0.439838 0.064282 Si\n0.917607 0.864915 0.976856 O\n0.412518 0.024274 0.131012 O\n0.814098 0.094830 0.080852 O\n0.321990 0.918925 0.901841 O\n0.945338 0.278265 0.494935 O\n0.451891 0.509093 0.726249 O\n0.934182 0.991756 0.511705 O\n0.438268 0.501132 0.011194 O\n0.595211 0.123640 0.890905 O\n0.095282 0.106751 0.877040 O\n0.572426 0.837927 0.039946 O\n0.066951 0.956749 0.162504 O\n0.222595 0.901021 0.425264 O\n0.727634 0.570661 0.098605 O\n0.182432 0.116599 0.565363 O\n0.678328 0.425517 0.890149 O\n0.677544 0.716529 0.815555 O\n0.162510 0.183017 0.280971 O\n0.583996 0.278116 0.168575 O\n0.097150 0.836667 0.719243 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 1.5782724163610775,
"density_atomic": 0.04495330912299789,
"volume": 711.8497086041872,
"volume_molar": 13.39643482868562,
"formula_full": "Ca2 Al4 Si6 O20",
"formula_reduced": "CaAl2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -247.56453413,
"energy_per_atom": -7.7363916915625,
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"updated_at": "2021-11-28T01:34:23.768000Z",
"spacegroup": 1
},
{
"id": "mp-1365137",
"created_at": "2022-09-04T14:39:05.289711Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n-8.485381 0.000000 0.000000\n4.242850 8.013894 0.000000\n-0.119319 -4.637611 -13.892373\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.423414 0.231983 0.918179 Li\n0.164620 0.030341 0.118618 Li\n0.163080 0.532523 0.618848 Li\n0.763813 0.360973 0.788984 Li\n0.764721 0.861377 0.288758 Li\n0.423024 0.731401 0.418008 Li\n0.576586 0.768017 0.081821 Li\n0.236187 0.639027 0.211016 Li\n0.235279 0.138623 0.711242 Li\n0.835380 0.969659 0.881382 Li\n0.836920 0.467477 0.381152 Li\n0.576976 0.268599 0.581992 Li\n0.650588 0.383373 0.177286 Mn\n0.349412 0.616627 0.822714 Mn\n0.149914 0.122405 0.923893 V\n0.152277 0.620894 0.424257 V\n0.646595 0.887344 0.678432 V\n0.353405 0.112656 0.321568 V\n0.850086 0.877595 0.076107 V\n0.847723 0.379106 0.575743 V\n0.459509 0.126244 0.124677 P\n0.039458 0.480418 0.770804 P\n0.752771 0.268374 0.980798 P\n0.750434 0.770321 0.479898 P\n0.459825 0.626245 0.626100 P\n0.043332 0.978112 0.272029 P\n0.960542 0.519582 0.229196 P\n0.540491 0.873756 0.875323 P\n0.247229 0.731626 0.019202 P\n0.249566 0.229679 0.520102 P\n0.956668 0.021888 0.727971 P\n0.540175 0.373755 0.373900 P\n0.654672 0.953177 0.145452 O\n0.334065 0.174468 0.016766 O\n0.038649 0.924063 0.172501 O\n0.037357 0.425456 0.671864 O\n0.710534 0.115626 0.983283 O\n0.490899 0.270957 0.150776 O\n0.245063 0.445278 0.818273 O\n0.968364 0.194728 0.999026 O\n0.964845 0.697736 0.496830 O\n0.631782 0.382788 0.878563 O\n0.697646 0.366780 0.057018 O\n0.652915 0.452694 0.645542 O\n0.364356 0.077217 0.187856 O\n0.363808 0.579539 0.690226 O\n0.302354 0.633220 0.942982 O\n0.333880 0.675261 0.518671 O\n0.006116 0.360102 0.833158 O\n0.010839 0.855632 0.334135 O\n0.368218 0.617212 0.121437 O\n0.111976 0.333124 0.247085 O\n0.106426 0.837596 0.743197 O\n0.709827 0.615731 0.481179 O\n0.754937 0.554722 0.181727 O\n0.509101 0.729043 0.849224 O\n0.494543 0.769497 0.651326 O\n0.248529 0.943922 0.318541 O\n0.289466 0.884374 0.016717 O\n0.888024 0.666876 0.752915 O\n0.893574 0.162404 0.256803 O\n0.625799 0.888104 0.377406 O\n0.993884 0.639898 0.166842 O\n0.989161 0.144368 0.665865 O\n0.665935 0.825532 0.983234 O\n0.696662 0.864052 0.556407 O\n0.635644 0.922783 0.812144 O\n0.636192 0.420461 0.309774 O\n0.345328 0.046823 0.854548 O\n0.303338 0.135948 0.443593 O\n0.374201 0.111896 0.622594 O\n0.031636 0.805272 0.000974 O\n0.035155 0.302264 0.503170 O\n0.751471 0.056078 0.681459 O\n0.505457 0.230503 0.348674 O\n0.290173 0.384269 0.518821 O\n0.961351 0.075937 0.827499 O\n0.962643 0.574544 0.328136 O\n0.666120 0.324739 0.481329 O\n0.347085 0.547306 0.354458 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8800307545013286,
"density_atomic": 0.08468346324243034,
"volume": 944.6944767832344,
"volume_molar": 7.111353892978989,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -321.53241933,
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"updated_at": "2021-11-28T01:34:23.767000Z",
"spacegroup": 2
},
{
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{
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{
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{
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"structure_string": "Tl12 Ag4 Te8\n1.0\n7.687101 0.000000 0.000000\n0.000000 10.048233 0.000000\n0.000000 5.003577 10.111253\nTl Ag Te\n12 4 8\ndirect\n0.712176 0.667023 0.414463 Tl\n0.787824 0.167023 0.414463 Tl\n0.988464 0.989825 0.212597 Tl\n0.004938 0.465505 0.766397 Tl\n0.287824 0.332977 0.585537 Tl\n0.495062 0.965505 0.766397 Tl\n0.011536 0.010175 0.787403 Tl\n0.995062 0.534495 0.233603 Tl\n0.488464 0.510175 0.787403 Tl\n0.511536 0.489825 0.212597 Tl\n0.504938 0.034495 0.233603 Tl\n0.212176 0.832977 0.585537 Tl\n0.166534 0.324750 0.093756 Ag\n0.833466 0.675250 0.906244 Ag\n0.333466 0.824750 0.093756 Ag\n0.666534 0.175250 0.906244 Ag\n0.768275 0.809429 0.627510 Te\n0.231725 0.190571 0.372490 Te\n0.731725 0.309429 0.627510 Te\n0.268275 0.690571 0.372490 Te\n0.771585 0.354525 0.037625 Te\n0.271585 0.145475 0.962375 Te\n0.728415 0.854525 0.037625 Te\n0.228415 0.645475 0.962375 Te\n",
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}