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{
"id": "mp-757868",
"created_at": "2022-09-04T14:39:10.156806Z",
"structure_string": "K8 Li12 Co4 O16\n1.0\n8.848657 0.000000 0.000000\n0.000000 5.573873 0.000000\n0.000000 3.999889 10.267867\nK Li Co O\n8 12 4 16\ndirect\n0.507673 0.706646 0.638485 K\n0.227519 0.282488 0.107715 K\n0.007673 0.293354 0.861515 K\n0.727519 0.717512 0.392285 K\n0.272481 0.282488 0.607715 K\n0.992327 0.706646 0.138485 K\n0.772481 0.717512 0.892285 K\n0.492327 0.293354 0.361515 K\n0.264500 0.625225 0.801395 Li\n0.496788 0.368290 0.932122 Li\n0.996788 0.631710 0.567878 Li\n0.966137 0.093996 0.297731 Li\n0.764500 0.374775 0.698605 Li\n0.466137 0.906004 0.202269 Li\n0.533863 0.093996 0.797731 Li\n0.235500 0.625225 0.301395 Li\n0.033863 0.906004 0.702269 Li\n0.003212 0.368290 0.432122 Li\n0.503212 0.631710 0.067878 Li\n0.735500 0.374775 0.198605 Li\n0.213385 0.905665 0.436141 Co\n0.713385 0.094335 0.063859 Co\n0.286615 0.905665 0.936141 Co\n0.786615 0.094335 0.563859 Co\n0.191627 0.763799 0.620107 O\n0.827365 0.748965 0.644116 O\n0.550128 0.256331 0.123412 O\n0.890431 0.222507 0.111681 O\n0.327365 0.251035 0.855884 O\n0.691627 0.236201 0.879893 O\n0.390431 0.777493 0.388319 O\n0.050128 0.743669 0.376588 O\n0.949872 0.256331 0.623412 O\n0.609569 0.222507 0.611681 O\n0.308373 0.763799 0.120107 O\n0.672635 0.748965 0.144116 O\n0.109569 0.777493 0.888319 O\n0.449872 0.743669 0.876588 O\n0.172635 0.251035 0.355884 O\n0.808373 0.236201 0.379893 O\n",
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"formula_full": "K8 Li12 Co4 O16",
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"spacegroup": 14
},
{
"id": "mp-1176888",
"created_at": "2022-09-04T14:39:10.007965Z",
"structure_string": "Li6 V1 Cr3 P6 O24\n1.0\n8.599490 0.000000 0.000000\n4.139705 7.552179 0.000000\n4.167683 2.435941 7.142782\nLi V Cr P O\n6 1 3 6 24\ndirect\n0.029902 0.005619 0.997407 Li\n0.749294 0.148010 0.352799 Li\n0.470196 0.501652 0.495693 Li\n0.255775 0.845454 0.654004 Li\n0.650541 0.259876 0.842156 Li\n0.847058 0.654857 0.253988 Li\n0.854743 0.853166 0.854402 V\n0.142636 0.145469 0.138593 Cr\n0.357421 0.361346 0.354902 Cr\n0.645154 0.646806 0.645874 Cr\n0.048571 0.751822 0.448680 P\n0.449300 0.050360 0.748665 P\n0.750764 0.451548 0.045125 P\n0.252099 0.539949 0.959958 P\n0.540439 0.962376 0.252011 P\n0.957620 0.251625 0.536681 P\n0.130493 0.287428 0.501041 O\n0.294991 0.513312 0.124435 O\n0.046837 0.925032 0.267181 O\n0.529022 0.124048 0.292326 O\n0.238336 0.592773 0.428404 O\n0.016919 0.805239 0.612013 O\n0.258638 0.072819 0.907300 O\n0.452278 0.232026 0.574868 O\n0.591940 0.431314 0.238937 O\n0.208024 0.375651 0.986286 O\n0.092198 0.733665 0.931262 O\n0.368350 0.998870 0.214392 O\n0.610929 0.016182 0.804830 O\n0.907794 0.257570 0.070550 O\n0.810796 0.609972 0.012081 O\n0.417299 0.562433 0.767005 O\n0.562368 0.770481 0.415947 O\n0.731344 0.929295 0.089191 O\n0.970805 0.207938 0.376222 O\n0.768571 0.418243 0.562415 O\n0.478849 0.886629 0.696410 O\n0.929710 0.091506 0.730425 O\n0.696204 0.480529 0.885068 O\n0.885795 0.696109 0.481475 O\n",
"nsites": 40,
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"density_atomic": 0.08622786339763719,
"volume": 463.88717548921755,
"volume_molar": 6.983984668887224,
"formula_full": "Li6 V1 Cr3 P6 O24",
"formula_reduced": "Li6VCr3(PO4)6",
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"updated_at": "2021-11-28T01:34:34.018000Z",
"spacegroup": 1
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{
"id": "mp-1206175",
"created_at": "2022-09-04T14:39:10.018004Z",
"structure_string": "Eu2 Al2 Ge2\n1.0\n-2.179280 2.179280 7.453303\n2.179280 -2.179280 7.453303\n2.179280 2.179280 -7.453303\nEu Al Ge\n2 2 2\ndirect\n0.582296 0.582296 0.000000 Eu\n0.332296 0.832296 0.500000 Eu\n0.165585 0.165585 0.000000 Al\n0.915585 0.415585 0.500000 Al\n0.999119 0.999119 0.000000 Ge\n0.749119 0.249119 0.500000 Ge\n",
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"elements": [
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],
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"density": 5.901058664989889,
"density_atomic": 0.04237565416949719,
"volume": 141.59073452885866,
"volume_molar": 14.211322227409653,
"formula_full": "Eu2 Al2 Ge2",
"formula_reduced": "EuAlGe",
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},
{
"id": "mp-1078879",
"created_at": "2022-09-04T14:39:10.019563Z",
"structure_string": "Li2 Pr2 Sn4\n1.0\n2.246813 -9.673015 0.000000\n2.246813 9.673015 0.000000\n0.000000 0.000000 4.575159\nLi Pr Sn\n2 2 4\ndirect\n0.674118 0.325882 0.750000 Li\n0.325882 0.674118 0.250000 Li\n0.894359 0.105641 0.750000 Pr\n0.105641 0.894359 0.250000 Pr\n0.543317 0.456683 0.750000 Sn\n0.456683 0.543317 0.250000 Sn\n0.250642 0.749358 0.750000 Sn\n0.749358 0.250642 0.250000 Sn\n",
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"elements": [
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"volume": 198.86803227739495,
"volume_molar": 14.970141037983698,
"formula_full": "Li2 Pr2 Sn4",
"formula_reduced": "LiPrSn2",
"formula_anonymous": "ABC2",
"energy": -34.03561429,
"energy_per_atom": -4.25445178625,
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"updated_at": "2021-11-28T01:34:23.537000Z",
"spacegroup": 63
},
{
"id": "mp-1042482",
"created_at": "2022-09-04T14:39:10.023394Z",
"structure_string": "Ba1 Y1 V1 Cu1 O5\n1.0\n3.918869 0.000000 0.000000\n0.000000 3.918869 0.000000\n0.000000 0.000000 8.008632\nBa Y V Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.008658 Ba\n0.000000 0.000000 0.459745 Y\n0.500000 0.500000 0.701364 V\n0.500000 0.500000 0.268570 Cu\n0.000000 0.500000 0.631976 O\n0.500000 0.000000 0.631976 O\n0.000000 0.500000 0.275469 O\n0.500000 0.000000 0.275469 O\n0.500000 0.500000 0.929611 O\n",
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"V",
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"O"
],
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"density": 5.68014849340815,
"density_atomic": 0.07317499123614514,
"volume": 122.99284014884044,
"volume_molar": 8.229779953872182,
"formula_full": "Ba1 Y1 V1 Cu1 O5",
"formula_reduced": "BaYVCuO5",
"formula_anonymous": "ABCDE5",
"energy": -70.25936858,
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{
"id": "mp-1074145",
"created_at": "2022-09-04T14:39:10.028087Z",
"structure_string": "Mg8 Si14\n1.0\n4.020225 0.000000 0.000000\n-0.015067 7.128301 0.000000\n-1.896302 -1.243906 14.271761\nMg Si\n8 14\ndirect\n0.013305 0.068712 0.919109 Mg\n0.817957 0.313471 0.511213 Mg\n0.236261 0.124356 0.360635 Mg\n0.393359 0.515182 0.654773 Mg\n0.970610 0.562314 0.831281 Mg\n0.160020 0.590676 0.214787 Mg\n0.287756 0.613642 0.425620 Mg\n0.348536 0.016030 0.580834 Mg\n0.526398 0.415411 0.955433 Si\n0.530431 0.759407 0.960994 Si\n0.077772 0.801319 0.055430 Si\n0.069505 0.391528 0.045634 Si\n0.855045 0.699093 0.561371 Si\n0.779611 0.929611 0.449552 Si\n0.654950 0.136403 0.219747 Si\n0.457883 0.857458 0.802296 Si\n0.909597 0.235727 0.701926 Si\n0.106352 0.115969 0.125911 Si\n0.743659 0.411642 0.326456 Si\n0.458098 0.230106 0.806620 Si\n0.915499 0.887290 0.706539 Si\n0.683648 0.828351 0.287427 Si\n",
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"updated_at": "2021-11-28T01:34:42.845000Z",
"spacegroup": 1
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{
"id": "mp-1394188",
"created_at": "2022-09-04T14:39:10.031430Z",
"structure_string": "Ca2 Ti4 S8\n1.0\n0.000000 5.369059 5.369059\n5.369059 0.000000 5.369059\n5.369059 5.369059 0.000000\nCa Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Ca\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.358877 0.358877 0.358877 S\n0.326630 0.891123 0.891123 S\n0.891123 0.891123 0.326630 S\n0.891123 0.326630 0.891123 S\n0.358877 0.358877 0.923370 S\n0.358877 0.923370 0.358877 S\n0.891123 0.891123 0.891123 S\n0.923370 0.358877 0.358877 S\n",
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{
"id": "mp-1044397",
"created_at": "2022-09-04T14:39:10.044608Z",
"structure_string": "Ti2 Zn2 P6 W2 O24\n1.0\n8.698914 -0.179602 -0.125250\n4.441199 7.481919 -0.125250\n4.441199 2.468095 7.064227\nTi Zn P W O\n2 2 6 2 24\ndirect\n0.146640 0.146640 0.146640 Ti\n0.646640 0.646640 0.646640 Ti\n0.001941 0.001941 0.001941 Zn\n0.501941 0.501941 0.501941 Zn\n0.041480 0.448471 0.759201 P\n0.448471 0.759201 0.041480 P\n0.759201 0.041480 0.448471 P\n0.259201 0.948471 0.541480 P\n0.541480 0.259201 0.948471 P\n0.948471 0.541480 0.259201 P\n0.357894 0.357894 0.357894 W\n0.857894 0.857894 0.857894 W\n0.093991 0.502356 0.330944 O\n0.330944 0.093991 0.502356 O\n0.051517 0.253972 0.918000 O\n0.502356 0.330944 0.093991 O\n0.002356 0.593991 0.830944 O\n0.235480 0.432980 0.602860 O\n0.253972 0.918000 0.051517 O\n0.432980 0.602860 0.235480 O\n0.193349 0.001578 0.377344 O\n0.602860 0.235480 0.432980 O\n0.102860 0.932980 0.735480 O\n0.377344 0.193349 0.001578 O\n0.593991 0.830944 0.002356 O\n0.918000 0.051517 0.253972 O\n0.418000 0.753972 0.551517 O\n0.830944 0.002356 0.593991 O\n0.551517 0.418000 0.753972 O\n0.735480 0.102860 0.932980 O\n0.753972 0.551517 0.418000 O\n0.001578 0.377344 0.193349 O\n0.501578 0.693349 0.877344 O\n0.932980 0.735480 0.102860 O\n0.693349 0.877344 0.501578 O\n0.877344 0.501578 0.693349 O\n",
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"formula_full": "Ti2 Zn2 P6 W2 O24",
"formula_reduced": "TiZnP3WO12",
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"energy": -288.86537303,
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{
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