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{
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{
"id": "mp-1214668",
"created_at": "2022-09-04T14:41:00.151562Z",
"structure_string": "Ba6 Na6 C10 O30\n1.0\n5.522304 -9.564911 0.000000\n5.522304 9.564911 0.000000\n0.000000 0.000000 6.891226\nBa Na C O\n6 6 10 30\ndirect\n0.841502 0.683004 0.830260 Ba\n0.841502 0.158498 0.830260 Ba\n0.158498 0.316996 0.330260 Ba\n0.316996 0.158498 0.830260 Ba\n0.158498 0.841502 0.330260 Ba\n0.683004 0.841502 0.330260 Ba\n0.524980 0.049960 0.514672 Na\n0.524980 0.475020 0.514672 Na\n0.475020 0.950040 0.014672 Na\n0.950040 0.475020 0.514672 Na\n0.475020 0.524980 0.014672 Na\n0.049960 0.524980 0.014672 Na\n0.205495 0.410989 0.795487 C\n0.205495 0.794505 0.795487 C\n0.794505 0.589011 0.295487 C\n0.589011 0.794505 0.795487 C\n0.794505 0.205495 0.295487 C\n0.410989 0.205495 0.295487 C\n0.666667 0.333333 0.837344 C\n0.333333 0.666667 0.337344 C\n0.000000 0.000000 0.003386 C\n0.000000 0.000000 0.503386 C\n0.612278 0.703887 0.706929 O\n0.091609 0.387722 0.706929 O\n0.387722 0.296113 0.206929 O\n0.091609 0.703887 0.706929 O\n0.296113 0.908391 0.706929 O\n0.908391 0.612278 0.206929 O\n0.296113 0.387722 0.706929 O\n0.908391 0.296113 0.206929 O\n0.703887 0.091609 0.206929 O\n0.703887 0.612278 0.206929 O\n0.612278 0.908391 0.706929 O\n0.387722 0.091609 0.206929 O\n0.228506 0.457011 0.971357 O\n0.228506 0.771494 0.971357 O\n0.771494 0.542989 0.471357 O\n0.542989 0.771494 0.971357 O\n0.771494 0.228506 0.471357 O\n0.457011 0.228506 0.471357 O\n0.598792 0.197584 0.837435 O\n0.598792 0.401208 0.837435 O\n0.401208 0.802416 0.337435 O\n0.802416 0.401208 0.837435 O\n0.401208 0.598792 0.337435 O\n0.197584 0.598792 0.337435 O\n0.067849 0.135698 0.000687 O\n0.067849 0.932151 0.000687 O\n0.932151 0.864302 0.500687 O\n0.864302 0.932151 0.000687 O\n0.932151 0.067849 0.500687 O\n0.135698 0.067849 0.500687 O\n",
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"elements": [
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"C",
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],
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"density": 3.5628661506850796,
"density_atomic": 0.07142917120226983,
"volume": 727.9938871577945,
"volume_molar": 8.430926270930376,
"formula_full": "Ba6 Na6 C10 O30",
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"updated_at": "2021-11-28T01:35:08.518000Z",
"spacegroup": 186
},
{
"id": "mp-1177022",
"created_at": "2022-09-04T14:41:00.159385Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n4.411843 7.501050 0.025556\n-4.476671 7.536656 0.043293\n4.158429 -2.486010 14.251376\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.297697 0.755858 0.322180 Li\n0.186920 0.709377 0.552077 Li\n0.683627 0.719841 0.049870 Li\n0.166353 0.254912 0.188878 Li\n0.208732 0.679986 0.829575 Li\n0.711957 0.680569 0.330008 Li\n0.266105 0.213333 0.631986 Li\n0.765719 0.214990 0.131275 Li\n0.810780 0.745343 0.817821 Li\n0.679810 0.244706 0.685063 Li\n0.360735 0.180587 0.979153 Li\n0.861092 0.179328 0.480425 Li\n0.032548 0.353401 0.820654 Mn\n0.786204 0.852540 0.573216 Mn\n0.285656 0.858464 0.073535 V\n0.472126 0.639348 0.680405 V\n0.533070 0.358093 0.320400 V\n0.218439 0.140240 0.424594 V\n0.972972 0.641288 0.178994 V\n0.715477 0.140239 0.922950 V\n0.011603 0.951269 0.734047 P\n0.516889 0.956719 0.236171 P\n0.022040 0.253574 0.021546 P\n0.098841 0.538550 0.375331 P\n0.403722 0.457230 0.123896 P\n0.479449 0.752174 0.477710 P\n0.520541 0.257258 0.523903 P\n0.598560 0.539207 0.875572 P\n0.904852 0.449835 0.627387 P\n0.973549 0.758213 0.977990 P\n0.486625 0.036717 0.761982 P\n0.987218 0.039618 0.263144 P\n0.021765 0.842361 0.239956 O\n0.463849 0.918928 0.136828 O\n0.400620 0.945505 0.309869 O\n0.007645 0.681602 0.473241 O\n0.300895 0.914635 0.469809 O\n0.355387 0.648532 0.122867 O\n0.235240 0.445716 0.145150 O\n0.265874 0.551471 0.352684 O\n0.203135 0.792266 0.725949 O\n0.707277 0.796171 0.228953 O\n0.205074 0.100299 0.034324 O\n0.151628 0.341359 0.370213 O\n0.107058 0.050331 0.190749 O\n0.014463 0.289559 0.536045 O\n0.117871 0.812958 0.996539 O\n0.432471 0.692542 0.556021 O\n0.508480 0.298421 0.031568 O\n0.027336 0.410692 0.704749 O\n0.046064 0.608161 0.879945 O\n0.628013 0.802480 0.493548 O\n0.928733 0.693404 0.055045 O\n0.032545 0.085234 0.363919 O\n0.526925 0.416256 0.199422 O\n0.552070 0.598670 0.379716 O\n0.521651 0.839590 0.738887 O\n0.496580 0.147106 0.261909 O\n0.436909 0.421604 0.616847 O\n0.944319 0.415964 0.114877 O\n0.957950 0.910631 0.634039 O\n0.468033 0.588442 0.803840 O\n0.073062 0.303565 0.939210 O\n0.382916 0.192188 0.507894 O\n0.971714 0.582769 0.301828 O\n0.564597 0.312477 0.442359 O\n0.881625 0.193618 0.005551 O\n0.896978 0.939926 0.808385 O\n0.507421 0.682517 0.973212 O\n0.792561 0.922136 0.973085 O\n0.861999 0.638911 0.626892 O\n0.294996 0.179672 0.758283 O\n0.796537 0.183215 0.259521 O\n0.736099 0.438828 0.647291 O\n0.766722 0.550740 0.853012 O\n0.703735 0.108219 0.536574 O\n0.650830 0.341786 0.869026 O\n0.605164 0.047648 0.688810 O\n0.530633 0.084950 0.862710 O\n0.989645 0.140969 0.756111 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8527393565796424,
"density_atomic": 0.08388099608504897,
"volume": 953.7321173306773,
"volume_molar": 7.179386322372717,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"energy": -611.1582279500001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.163000Z",
"spacegroup": 1
},
{
"id": "mp-1187437",
"created_at": "2022-09-04T14:41:00.168246Z",
"structure_string": "Th1 Cd1 Cu2\n1.0\n0.000000 3.406548 3.406548\n3.406548 0.000000 3.406548\n3.406548 3.406548 0.000000\nTh Cd Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Cu-Th",
"density": 9.903645330235452,
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"volume": 79.06304451810968,
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"formula_full": "Th1 Cd1 Cu2",
"formula_reduced": "ThCdCu2",
"formula_anonymous": "ABC2",
"energy": -17.13518502,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.945000Z",
"spacegroup": 225
},
{
"id": "mp-1184277",
"created_at": "2022-09-04T14:41:00.173910Z",
"structure_string": "Eu2 Zn1 Ir1\n1.0\n0.000000 3.585757 3.585757\n3.585757 0.000000 3.585757\n3.585757 3.585757 0.000000\nEu Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Ir"
],
"chemical_system": "Eu-Ir-Zn",
"density": 10.11272185108604,
"density_atomic": 0.04337978856887403,
"volume": 92.20884038310159,
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"formula_full": "Eu2 Zn1 Ir1",
"formula_reduced": "Eu2ZnIr",
"formula_anonymous": "ABC2",
"energy": -31.86271005,
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"updated_at": "2021-11-28T01:35:11.328000Z",
"spacegroup": 225
},
{
"id": "mp-761121",
"created_at": "2022-09-04T14:41:00.179354Z",
"structure_string": "Li6 V3 Cr3 P12 O42\n1.0\n7.020794 0.000000 0.000000\n-0.016298 8.221816 0.000000\n-2.322547 -0.007634 13.821392\nLi V Cr P O\n6 3 3 12 42\ndirect\n0.381863 0.863182 0.058893 Li\n0.951359 0.363223 0.274476 Li\n0.715469 0.862865 0.392148 Li\n0.284553 0.362888 0.607884 Li\n0.048338 0.863295 0.725590 Li\n0.617623 0.362782 0.941251 Li\n0.343101 0.499566 0.072160 V\n0.990633 0.999359 0.261195 V\n0.009195 0.499455 0.738829 V\n0.677705 0.499987 0.404882 Cr\n0.322662 0.999804 0.595276 Cr\n0.655442 0.999810 0.928527 Cr\n0.611519 0.179863 0.133020 P\n0.983750 0.784556 0.069905 P\n0.349638 0.284644 0.263198 P\n0.721903 0.679766 0.200236 P\n0.319911 0.783356 0.404597 P\n0.055683 0.680463 0.533102 P\n0.944411 0.180533 0.466981 P\n0.680102 0.283361 0.595354 P\n0.279217 0.179540 0.799869 P\n0.651133 0.785870 0.737152 P\n0.014207 0.282064 0.929136 P\n0.389947 0.680765 0.866518 P\n0.164273 0.322450 0.017112 O\n0.158101 0.696337 0.043022 O\n0.050203 0.934711 0.132250 O\n0.580367 0.036605 0.062177 O\n0.577439 0.344268 0.082044 O\n0.526362 0.678317 0.132293 O\n0.283640 0.434778 0.200991 O\n0.444828 0.152468 0.198145 O\n0.888263 0.652284 0.135067 O\n0.174956 0.196608 0.290101 O\n0.169569 0.822582 0.316338 O\n0.807005 0.178372 0.200990 O\n0.756015 0.844160 0.251172 O\n0.752768 0.536568 0.271181 O\n0.499018 0.324292 0.351303 O\n0.493836 0.693342 0.377101 O\n0.222356 0.651505 0.468474 O\n0.383958 0.933760 0.466356 O\n0.140176 0.179556 0.533825 O\n0.913119 0.038088 0.395406 O\n0.906842 0.346068 0.416238 O\n0.093236 0.845967 0.583826 O\n0.086660 0.538074 0.604761 O\n0.859908 0.679445 0.466226 O\n0.616354 0.433771 0.533702 O\n0.777520 0.151672 0.531643 O\n0.506015 0.193482 0.622949 O\n0.501388 0.824335 0.648839 O\n0.246916 0.036531 0.728820 O\n0.244141 0.344270 0.749176 O\n0.193567 0.679361 0.799521 O\n0.830530 0.322732 0.683693 O\n0.825011 0.697021 0.709816 O\n0.111330 0.151628 0.864673 O\n0.555451 0.652283 0.801579 O\n0.716055 0.935120 0.799890 O\n0.474192 0.178460 0.867616 O\n0.426676 0.846025 0.917463 O\n0.419832 0.538222 0.937983 O\n0.948878 0.433300 0.867870 O\n0.839552 0.192843 0.956261 O\n0.834330 0.824083 0.981929 O\n",
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"volume": 797.8215597847204,
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"formula_full": "Li6 V3 Cr3 P12 O42",
"formula_reduced": "Li2VCr(P2O7)2",
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"energy": -519.01997943,
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"updated_at": "2021-11-28T01:35:23.730000Z",
"spacegroup": 1
},
{
"id": "mp-774822",
"created_at": "2022-09-04T14:41:00.059110Z",
"structure_string": "Li2 Mn3 Co1 O8\n1.0\n4.101106 -0.091986 4.101267\n4.101285 4.101281 -0.092155\n-0.092067 4.101185 4.101350\nLi Mn Co O\n2 3 1 8\ndirect\n0.122868 0.122884 0.122857 Li\n0.877137 0.877116 0.877142 Li\n0.999987 0.500004 0.500002 Mn\n0.499989 0.000009 0.500002 Mn\n0.500001 0.499992 0.999994 Mn\n0.500003 0.499999 0.500001 Co\n0.259685 0.259787 0.259614 O\n0.740320 0.740209 0.740389 O\n0.264789 0.264844 0.707055 O\n0.707067 0.264857 0.264777 O\n0.264817 0.707076 0.264792 O\n0.735188 0.292923 0.735209 O\n0.292932 0.735140 0.735224 O\n0.735217 0.735159 0.292942 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.257219041703984,
"density_atomic": 0.0981679244929625,
"volume": 142.61277369680602,
"volume_molar": 6.134529981258511,
"formula_full": "Li2 Mn3 Co1 O8",
"formula_reduced": "Li2Mn3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -105.08662363,
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"updated_at": "2021-11-28T01:35:22.674000Z",
"spacegroup": 166
},
{
"id": "mp-769167",
"created_at": "2022-09-04T14:41:00.348791Z",
"structure_string": "Eu1 Y1 O2\n1.0\n5.934259 -1.734782 0.000000\n5.934259 1.734782 0.000000\n5.427125 0.000000 2.961624\nEu Y O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Y\n0.238106 0.238106 0.238106 O\n0.761894 0.761894 0.761894 O\n",
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"volume": 60.97773953272731,
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"formula_full": "Eu1 Y1 O2",
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"spacegroup": 166
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{
"id": "mp-764571",
"created_at": "2022-09-04T14:41:00.361011Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.243053 0.002196 -0.009234\n-1.443060 10.674101 0.071534\n2.410597 2.473659 6.576483\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.272571 0.808854 0.811019 Li\n0.272200 0.307793 0.808277 Li\n0.727800 0.692207 0.191723 Li\n0.727429 0.191146 0.188981 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.322808 0.820728 0.236690 P\n0.323233 0.321077 0.238095 P\n0.676767 0.678923 0.761905 P\n0.677192 0.179272 0.763310 P\n0.130416 0.834061 0.110950 O\n0.134308 0.334906 0.110115 O\n0.248924 0.893110 0.389365 O\n0.305378 0.670701 0.341206 O\n0.248430 0.393645 0.389828 O\n0.306195 0.170962 0.343146 O\n0.633335 0.877484 0.088188 O\n0.633193 0.375419 0.089458 O\n0.366807 0.624581 0.910542 O\n0.366665 0.122516 0.911812 O\n0.693805 0.829038 0.656854 O\n0.751570 0.606355 0.610172 O\n0.694622 0.329299 0.658794 O\n0.751076 0.106890 0.610635 O\n0.865692 0.665094 0.889885 O\n0.869584 0.165939 0.889050 O\n0.126958 0.963068 0.740419 F\n0.127331 0.463030 0.734341 F\n0.872669 0.536970 0.265659 F\n0.873042 0.036932 0.259581 F\n",
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"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
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{
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