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{
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{
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"structure_string": "Sr12 Sc8 Ge12 O48\n1.0\n-6.475871 6.475871 6.475871\n6.475871 -6.475871 6.475871\n6.475871 6.475871 -6.475871\nSr Sc Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.490914 0.384776 0.299887 O\n0.509086 0.615224 0.700113 O\n0.584890 0.191028 0.200113 O\n0.915110 0.115224 0.606138 O\n0.299887 0.490914 0.384776 O\n0.308972 0.915110 0.299887 O\n0.415110 0.808972 0.799887 O\n0.084890 0.884776 0.393862 O\n0.700113 0.509086 0.615224 O\n0.691028 0.084890 0.700113 O\n0.009086 0.308972 0.893862 O\n0.200113 0.584890 0.191028 O\n0.115224 0.009086 0.200113 O\n0.990914 0.691028 0.106138 O\n0.799887 0.415110 0.808972 O\n0.884776 0.990914 0.799887 O\n0.606138 0.915110 0.115224 O\n0.191028 0.490914 0.606138 O\n0.393862 0.084890 0.884776 O\n0.808972 0.509086 0.393862 O\n0.893862 0.009086 0.308972 O\n0.384776 0.584890 0.893862 O\n0.106138 0.990914 0.691028 O\n0.615224 0.415110 0.106138 O\n0.384776 0.299887 0.490914 O\n0.584890 0.893862 0.384776 O\n0.615224 0.700113 0.509086 O\n0.415110 0.106138 0.615224 O\n0.115224 0.606138 0.915110 O\n0.009086 0.200113 0.115224 O\n0.884776 0.393862 0.084890 O\n0.990914 0.799887 0.884776 O\n0.308972 0.893862 0.009086 O\n0.915110 0.299887 0.308972 O\n0.691028 0.106138 0.990914 O\n0.084890 0.700113 0.691028 O\n0.191028 0.200113 0.584890 O\n0.490914 0.606138 0.191028 O\n0.808972 0.799887 0.415110 O\n0.509086 0.393862 0.808972 O\n0.299887 0.308972 0.915110 O\n0.700113 0.691028 0.084890 O\n0.200113 0.115224 0.009086 O\n0.799887 0.884776 0.990914 O\n0.893862 0.384776 0.584890 O\n0.106138 0.615224 0.415110 O\n0.606138 0.191028 0.490914 O\n0.393862 0.808972 0.509086 O\n",
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{
"id": "mp-754774",
"created_at": "2022-09-04T14:40:28.325537Z",
"structure_string": "Li2 Mn3 Co3 O12\n1.0\n-5.694721 0.000000 0.000000\n-0.225170 -5.989084 0.000000\n1.579273 1.965375 6.261474\nLi Mn Co O\n2 3 3 12\ndirect\n0.196835 0.693786 0.689681 Li\n0.803165 0.306214 0.310319 Li\n0.000000 0.500000 0.000000 Mn\n0.331054 0.840608 0.329096 Mn\n0.668946 0.159392 0.670904 Mn\n0.500000 0.500000 0.000000 Co\n0.832906 0.834352 0.333136 Co\n0.167094 0.165648 0.666864 Co\n0.248755 0.720427 0.015499 O\n0.745047 0.717769 0.027326 O\n0.084735 0.612389 0.310618 O\n0.411907 0.936668 0.636241 O\n0.583630 0.610510 0.303271 O\n0.922288 0.939903 0.640534 O\n0.077712 0.060097 0.359466 O\n0.416370 0.389490 0.696729 O\n0.588093 0.063332 0.363759 O\n0.915265 0.387611 0.689382 O\n0.254953 0.282231 0.972674 O\n0.751245 0.279573 0.984501 O\n",
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{
"id": "mp-1047935",
"created_at": "2022-09-04T14:40:28.739968Z",
"structure_string": "Be12 V8 Si12 O48\n1.0\n7.551908 0.000000 0.000000\n0.000000 8.051812 0.000000\n0.000000 7.947604 13.808304\nBe V Si O\n12 8 12 48\ndirect\n0.850287 0.808032 0.765696 Be\n0.653684 0.167691 0.402447 Be\n0.153684 0.832309 0.097553 Be\n0.346316 0.832309 0.597553 Be\n0.846316 0.167691 0.902447 Be\n0.149403 0.469984 0.415461 Be\n0.649403 0.530016 0.084539 Be\n0.850597 0.530016 0.584539 Be\n0.350597 0.469984 0.915461 Be\n0.649713 0.808032 0.265696 Be\n0.149713 0.191968 0.234304 Be\n0.350287 0.191968 0.734304 Be\n0.456028 0.167221 0.091767 V\n0.043972 0.167221 0.591767 V\n0.543972 0.832779 0.908233 V\n0.956028 0.832779 0.408233 V\n0.560137 0.820949 0.429761 V\n0.060137 0.179051 0.070239 V\n0.439863 0.179051 0.570239 V\n0.939863 0.820949 0.929761 V\n0.229948 0.807714 0.765622 Si\n0.729948 0.192286 0.734378 Si\n0.770052 0.192286 0.234378 Si\n0.270052 0.807714 0.265622 Si\n0.732643 0.466445 0.918535 Si\n0.232643 0.533555 0.581465 Si\n0.267357 0.533555 0.081465 Si\n0.767357 0.466445 0.418535 Si\n0.234834 0.157172 0.902208 Si\n0.734834 0.842828 0.597792 Si\n0.765166 0.842828 0.097792 Si\n0.265166 0.157172 0.402208 Si\n0.122972 0.712944 0.037130 O\n0.041174 0.784706 0.823088 O\n0.541174 0.215294 0.676912 O\n0.958826 0.215294 0.176912 O\n0.458826 0.784706 0.323088 O\n0.539545 0.357833 0.957626 O\n0.039545 0.642167 0.542374 O\n0.460455 0.642167 0.042374 O\n0.960455 0.357833 0.457626 O\n0.037129 0.082490 0.890157 O\n0.537129 0.917510 0.609843 O\n0.962871 0.917510 0.109843 O\n0.124748 0.066990 0.354128 O\n0.624748 0.933010 0.145872 O\n0.875252 0.933010 0.645872 O\n0.375252 0.066990 0.854128 O\n0.622972 0.287056 0.462870 O\n0.462871 0.082490 0.390157 O\n0.377028 0.712944 0.537130 O\n0.877028 0.287056 0.962870 O\n0.761333 0.948092 0.475146 O\n0.620886 0.288519 0.144849 O\n0.879114 0.288519 0.644849 O\n0.379114 0.711481 0.855151 O\n0.736784 0.268672 0.808685 O\n0.236784 0.731328 0.691315 O\n0.263216 0.731328 0.191315 O\n0.763216 0.268672 0.308685 O\n0.745190 0.621054 0.806906 O\n0.245190 0.378946 0.693094 O\n0.254810 0.378946 0.193094 O\n0.754810 0.621054 0.306906 O\n0.240001 0.379373 0.868036 O\n0.740001 0.620627 0.631964 O\n0.759999 0.620627 0.131964 O\n0.259999 0.379373 0.368036 O\n0.748945 0.949200 0.805507 O\n0.248945 0.050800 0.694493 O\n0.251055 0.050800 0.194493 O\n0.751055 0.949200 0.305507 O\n0.751773 0.599552 0.974049 O\n0.251773 0.400448 0.525951 O\n0.248227 0.400448 0.025951 O\n0.748227 0.599552 0.474049 O\n0.738667 0.948092 0.975146 O\n0.238667 0.051908 0.524854 O\n0.261333 0.051908 0.024854 O\n0.120886 0.711481 0.355151 O\n",
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{
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"structure_string": "K12 Ga8 P12 O48\n1.0\n8.552704 0.000000 0.000000\n0.000000 8.879042 0.000000\n0.000000 0.000000 17.247748\nK Ga P O\n12 8 12 48\ndirect\n0.595739 0.454762 0.644792 K\n0.095739 0.545238 0.355208 K\n0.095739 0.045238 0.144792 K\n0.595739 0.954762 0.855208 K\n0.123301 0.009088 0.900783 K\n0.623301 0.990912 0.099217 K\n0.623301 0.490912 0.400783 K\n0.123301 0.509088 0.599217 K\n0.403031 0.173107 0.509476 K\n0.903031 0.826893 0.490524 K\n0.903031 0.326893 0.009476 K\n0.403031 0.673107 0.990524 K\n0.939019 0.133414 0.668557 Ga\n0.439019 0.866586 0.331443 Ga\n0.439019 0.366586 0.168557 Ga\n0.939019 0.633414 0.831443 Ga\n0.427081 0.346747 0.840222 Ga\n0.927081 0.653253 0.159778 Ga\n0.927081 0.153253 0.340222 Ga\n0.427081 0.846747 0.659778 Ga\n0.287652 0.152302 0.713377 P\n0.787652 0.847698 0.286623 P\n0.787652 0.347698 0.213377 P\n0.287652 0.652302 0.786623 P\n0.796108 0.298869 0.813538 P\n0.296108 0.701131 0.186462 P\n0.296108 0.201131 0.313538 P\n0.796108 0.798869 0.686462 P\n0.865826 0.262861 0.502735 P\n0.365826 0.737139 0.497265 P\n0.365826 0.237139 0.002735 P\n0.865826 0.762861 0.997265 P\n0.695273 0.768300 0.972520 O\n0.195273 0.231700 0.027480 O\n0.195273 0.731700 0.472520 O\n0.695273 0.268300 0.527480 O\n0.891606 0.623668 0.056084 O\n0.391606 0.376332 0.943916 O\n0.391606 0.876332 0.556084 O\n0.891606 0.123668 0.443916 O\n0.929223 0.906491 0.033787 O\n0.429223 0.093509 0.966213 O\n0.429223 0.593509 0.533787 O\n0.929223 0.406491 0.466213 O\n0.976631 0.719002 0.926516 O\n0.476631 0.280998 0.073484 O\n0.476631 0.780998 0.426516 O\n0.976631 0.219002 0.573484 O\n0.810452 0.967121 0.659679 O\n0.310452 0.032879 0.340321 O\n0.310452 0.532879 0.159679 O\n0.129267 0.564626 0.795565 O\n0.810452 0.467121 0.840321 O\n0.356156 0.209611 0.227261 O\n0.356156 0.709611 0.272739 O\n0.856156 0.290389 0.727261 O\n0.616306 0.765581 0.691282 O\n0.116306 0.234419 0.308718 O\n0.116306 0.734419 0.191282 O\n0.616306 0.265581 0.808718 O\n0.875077 0.689535 0.632412 O\n0.375077 0.310465 0.367588 O\n0.375077 0.810465 0.132412 O\n0.875077 0.189535 0.867588 O\n0.285910 0.210109 0.799533 O\n0.785910 0.789891 0.200467 O\n0.785910 0.289891 0.299533 O\n0.285910 0.710109 0.700467 O\n0.420197 0.030142 0.709696 O\n0.920197 0.969858 0.290304 O\n0.920197 0.469858 0.209696 O\n0.420197 0.530142 0.790304 O\n0.313485 0.275507 0.654416 O\n0.813485 0.724493 0.345584 O\n0.813485 0.224493 0.154416 O\n0.313485 0.775507 0.845584 O\n0.129267 0.064626 0.704435 O\n0.629267 0.935374 0.295565 O\n0.629267 0.435374 0.204435 O\n0.856156 0.790389 0.772739 O\n",
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"structure_string": "Li12 V8 P12 O48\n1.0\n6.659386 7.214472 0.000000\n-6.659386 7.214472 0.000000\n0.000000 0.852614 9.753792\nLi V P O\n12 8 12 48\ndirect\n0.985433 0.504842 0.240439 Li\n0.620854 0.750025 0.805545 Li\n0.781608 0.563544 0.467381 Li\n0.765296 0.734023 0.179757 Li\n0.297443 0.924373 0.975432 Li\n0.002491 0.256417 0.387599 Li\n0.743583 0.997509 0.612401 Li\n0.075627 0.702557 0.024568 Li\n0.265977 0.234704 0.820243 Li\n0.436456 0.218392 0.532619 Li\n0.249975 0.379146 0.194455 Li\n0.495158 0.014567 0.759561 Li\n0.970496 0.249136 0.782445 V\n0.253467 0.966166 0.280920 V\n0.251507 0.748493 0.500000 V\n0.468568 0.531432 0.500000 V\n0.751252 0.248748 0.000000 V\n0.531807 0.468193 0.000000 V\n0.033834 0.746533 0.719080 V\n0.750864 0.029504 0.217555 V\n0.825923 0.945475 0.902885 P\n0.949730 0.821443 0.404857 P\n0.843801 0.552416 0.928607 P\n0.557737 0.837838 0.429230 P\n0.348191 0.681438 0.803490 P\n0.659191 0.318993 0.697779 P\n0.681007 0.340809 0.302221 P\n0.318562 0.651809 0.196510 P\n0.162162 0.442263 0.570770 P\n0.447584 0.156199 0.071393 P\n0.178557 0.050270 0.595143 P\n0.054525 0.174077 0.097115 P\n0.967919 0.872360 0.868697 O\n0.888388 0.960405 0.344357 O\n0.918555 0.820741 0.563172 O\n0.791610 0.908291 0.058205 O\n0.714961 0.911555 0.810594 O\n0.896946 0.697619 0.342512 O\n0.909642 0.612371 0.792503 O\n0.596861 0.907328 0.552587 O\n0.629394 0.880345 0.289652 O\n0.902214 0.602593 0.056851 O\n0.876890 0.391457 0.924881 O\n0.686930 0.590094 0.927345 O\n0.421958 0.803119 0.844575 O\n0.593524 0.677762 0.444877 O\n0.396505 0.870469 0.417163 O\n0.806470 0.404557 0.348833 O\n0.816829 0.312120 0.668842 O\n0.296942 0.808064 0.155684 O\n0.606127 0.457492 0.630286 O\n0.377652 0.671218 0.642396 O\n0.176020 0.889523 0.629902 O\n0.836218 0.105932 0.875603 O\n0.458661 0.597991 0.133871 O\n0.621409 0.326684 0.859512 O\n0.673316 0.378591 0.140488 O\n0.402009 0.541339 0.866129 O\n0.894068 0.163782 0.124397 O\n0.110477 0.823980 0.370098 O\n0.328782 0.622348 0.357604 O\n0.542508 0.393873 0.369714 O\n0.191936 0.703058 0.844316 O\n0.687880 0.183171 0.331158 O\n0.595443 0.193530 0.651167 O\n0.129531 0.603495 0.582837 O\n0.322238 0.406476 0.555123 O\n0.196881 0.578042 0.155425 O\n0.409906 0.313070 0.072655 O\n0.608543 0.123110 0.075119 O\n0.397407 0.097786 0.943149 O\n0.119655 0.370606 0.710348 O\n0.092672 0.403139 0.447413 O\n0.387629 0.090358 0.207497 O\n0.302381 0.103054 0.657488 O\n0.088445 0.285039 0.189406 O\n0.091709 0.208390 0.941795 O\n0.179259 0.081445 0.436828 O\n0.039595 0.111612 0.655643 O\n0.127640 0.032081 0.131303 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.888833012600772,
"density_atomic": 0.08535869373242182,
"volume": 937.2214651126225,
"volume_molar": 7.055099482752052,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -606.23335718,
"energy_per_atom": -7.57791696475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.65735718,
"band_gap": 1.3058999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.2059409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.368000Z",
"spacegroup": 5
},
{
"id": "mp-1041173",
"created_at": "2022-09-04T14:47:44.877999Z",
"structure_string": "Be12 Si12 Ag8 O48\n1.0\n7.786354 0.000000 0.000000\n0.000000 8.283050 0.000000\n0.000000 8.194560 14.518080\nBe Si Ag O\n12 12 8 48\ndirect\n0.839236 0.808562 0.763671 Be\n0.661979 0.160622 0.404126 Be\n0.161979 0.839378 0.095874 Be\n0.338021 0.839378 0.595874 Be\n0.838021 0.160622 0.904126 Be\n0.163316 0.478302 0.417573 Be\n0.663316 0.521698 0.082427 Be\n0.836684 0.521698 0.582427 Be\n0.336684 0.478302 0.917573 Be\n0.660764 0.808562 0.263671 Be\n0.160764 0.191438 0.236329 Be\n0.339236 0.191438 0.736329 Be\n0.221629 0.812514 0.767627 Si\n0.721629 0.187486 0.732373 Si\n0.778371 0.187486 0.232373 Si\n0.278371 0.812514 0.267627 Si\n0.726962 0.466269 0.922248 Si\n0.226962 0.533731 0.577752 Si\n0.273038 0.533731 0.077752 Si\n0.773038 0.466269 0.422248 Si\n0.226568 0.155796 0.905441 Si\n0.726568 0.844204 0.594559 Si\n0.773432 0.844204 0.094559 Si\n0.273432 0.155796 0.405441 Si\n0.464912 0.159809 0.089118 Ag\n0.035088 0.159809 0.589118 Ag\n0.535088 0.840191 0.910882 Ag\n0.964912 0.840191 0.410882 Ag\n0.554437 0.810917 0.432247 Ag\n0.054437 0.189083 0.067753 Ag\n0.445563 0.189083 0.567753 Ag\n0.945563 0.810917 0.932247 Ag\n0.146287 0.711215 0.048942 O\n0.028198 0.773753 0.812810 O\n0.528198 0.226247 0.687190 O\n0.971802 0.226247 0.187190 O\n0.471802 0.773753 0.312810 O\n0.529191 0.388077 0.951029 O\n0.029191 0.611923 0.548971 O\n0.470809 0.611923 0.048971 O\n0.970809 0.388077 0.451029 O\n0.031131 0.090547 0.893142 O\n0.531131 0.909453 0.606858 O\n0.968869 0.909453 0.106858 O\n0.141952 0.097954 0.347377 O\n0.641952 0.902046 0.152623 O\n0.858048 0.902046 0.652623 O\n0.358048 0.097954 0.847377 O\n0.646287 0.288785 0.451058 O\n0.468869 0.090547 0.393142 O\n0.353713 0.711215 0.548942 O\n0.853713 0.288785 0.951058 O\n0.764321 0.957968 0.479731 O\n0.641605 0.295377 0.146855 O\n0.858395 0.295377 0.646855 O\n0.358395 0.704623 0.853145 O\n0.741099 0.249366 0.809632 O\n0.241099 0.750634 0.690368 O\n0.258901 0.750634 0.190368 O\n0.758901 0.249366 0.309632 O\n0.737256 0.620221 0.814645 O\n0.237256 0.379779 0.685355 O\n0.262744 0.379779 0.185355 O\n0.762744 0.620221 0.314645 O\n0.238706 0.373459 0.873652 O\n0.738706 0.626541 0.626348 O\n0.761294 0.626541 0.126348 O\n0.261294 0.373459 0.373652 O\n0.744555 0.957721 0.789387 O\n0.244555 0.042279 0.710613 O\n0.255445 0.042279 0.210613 O\n0.755445 0.957721 0.289387 O\n0.776528 0.566015 0.985968 O\n0.276528 0.433985 0.514032 O\n0.223472 0.433985 0.014032 O\n0.723472 0.566015 0.485968 O\n0.735679 0.957968 0.979731 O\n0.235679 0.042032 0.520269 O\n0.264321 0.042032 0.020269 O\n0.141605 0.704623 0.353145 O\n",
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"elements": [
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],
"chemical_system": "Ag-Be-O-Si",
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"volume": 936.3400779974045,
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"formula_full": "Be12 Si12 Ag8 O48",
"formula_reduced": "Be3Si3(AgO6)2",
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"updated_at": "2021-11-28T01:38:22.169000Z",
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}
]
}