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{
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{
"id": "mp-752899",
"created_at": "2022-09-04T14:41:26.933895Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n5.224715 3.015037 2.367858\n-5.222704 -3.015753 11.835296\n5.224605 -9.045855 0.001243\nLi Mn P O\n4 4 12 36\ndirect\n0.174010 0.173953 0.999930 Li\n0.923914 0.423955 0.499919 Li\n0.674013 0.674014 0.000049 Li\n0.423878 0.924007 0.500018 Li\n0.484763 0.485752 0.999969 Mn\n0.235557 0.735616 0.500131 Mn\n0.985596 0.985745 0.999975 Mn\n0.735406 0.235430 0.499894 Mn\n0.701256 0.350683 0.785065 P\n0.451011 0.600678 0.285169 P\n0.201208 0.850682 0.785165 P\n0.951182 0.100654 0.285072 P\n0.781770 0.134509 0.782622 P\n0.531636 0.384591 0.282639 P\n0.281715 0.634569 0.782684 P\n0.031712 0.884541 0.282669 P\n0.244422 0.241968 0.432159 P\n0.994256 0.492002 0.932232 P\n0.744344 0.741991 0.432218 P\n0.494488 0.991973 0.932267 P\n0.902407 0.384711 0.873652 O\n0.652156 0.634691 0.373787 O\n0.402335 0.884697 0.873789 O\n0.152277 0.134662 0.373727 O\n0.663292 0.232529 0.821815 O\n0.413024 0.482532 0.321965 O\n0.163180 0.732556 0.821939 O\n0.913014 0.982527 0.321835 O\n0.347676 0.295612 0.304303 O\n0.097697 0.545655 0.804423 O\n0.847684 0.795606 0.304361 O\n0.597710 0.045613 0.804391 O\n0.953444 0.125323 0.877806 O\n0.703283 0.375373 0.377815 O\n0.453362 0.625415 0.877869 O\n0.203239 0.875408 0.377976 O\n0.015697 0.112930 0.147005 O\n0.765744 0.362906 0.646998 O\n0.515501 0.612989 0.147086 O\n0.265717 0.862916 0.647091 O\n0.321177 0.051850 0.975160 O\n0.071123 0.301835 0.475118 O\n0.820958 0.551873 0.975112 O\n0.570989 0.801869 0.475055 O\n0.159559 0.469212 0.024833 O\n0.909733 0.719275 0.524808 O\n0.659900 0.969219 0.024817 O\n0.409891 0.219217 0.524696 O\n0.515893 0.398215 0.832983 O\n0.265494 0.648116 0.332987 O\n0.015762 0.898160 0.832987 O\n0.765754 0.148182 0.332876 O\n0.577672 0.385920 0.142242 O\n0.327782 0.635725 0.642307 O\n0.077925 0.885742 0.142309 O\n0.827800 0.135614 0.642235 O\n",
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"elements": [
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"density_atomic": 0.06257200803875188,
"volume": 894.9688807384649,
"volume_molar": 9.624336742190515,
"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -432.8810337,
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"updated_at": "2021-11-28T01:35:22.763000Z",
"spacegroup": 146
},
{
"id": "mp-752900",
"created_at": "2022-09-04T14:43:42.606847Z",
"structure_string": "Li8 Fe4 Si4 O16\n1.0\n7.440317 -0.000075 0.000021\n3.720218 -3.922136 6.226298\n0.000078 -7.843437 0.000480\nLi Fe Si O\n8 4 4 16\ndirect\n0.075758 0.500000 0.750009 Li\n0.575817 0.500001 0.249995 Li\n0.674189 0.000012 0.999971 Li\n0.174209 0.999998 0.500020 Li\n0.124983 0.750013 0.935004 Li\n0.625014 0.749972 0.434945 Li\n0.375001 0.249978 0.565010 Li\n0.874996 0.250035 0.065033 Li\n0.375021 0.249983 0.196723 Fe\n0.124977 0.749979 0.303312 Fe\n0.875019 0.249985 0.696843 Fe\n0.625012 0.750030 0.803097 Fe\n0.320458 0.999956 0.000048 Si\n0.820408 0.000055 0.499949 Si\n0.429580 0.499989 0.750004 Si\n0.929556 0.500003 0.249999 Si\n0.085331 0.219888 0.895416 O\n0.585308 0.219966 0.395383 O\n0.805218 0.780131 0.604571 O\n0.305300 0.780020 0.104636 O\n0.444780 0.719882 0.634711 O\n0.944695 0.719968 0.134658 O\n0.664688 0.280098 0.865303 O\n0.164687 0.280053 0.365338 O\n0.957809 0.998407 0.667370 O\n0.457728 0.998386 0.167498 O\n0.456255 0.001590 0.832647 O\n0.956096 0.001629 0.332482 O\n0.292237 0.501657 0.915814 O\n0.792181 0.501622 0.415815 O\n0.293924 0.498327 0.584181 O\n0.793762 0.498386 0.084215 O\n",
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"elements": [
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"Si",
"O"
],
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"density": 2.9580426746629898,
"density_atomic": 0.08807237306973277,
"volume": 363.33754711779443,
"volume_molar": 6.837718287926533,
"formula_full": "Li8 Fe4 Si4 O16",
"formula_reduced": "Li2FeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -231.69637304,
"energy_per_atom": -7.2405116575,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:17.829000Z",
"spacegroup": 20
},
{
"id": "mp-752901",
"created_at": "2022-09-04T14:48:07.362036Z",
"structure_string": "Li6 V4 F16\n1.0\n5.443925 0.000000 0.000000\n0.000000 6.124028 0.000000\n0.000000 0.700362 9.468723\nLi V F\n6 4 16\ndirect\n0.520778 0.875068 0.723617 Li\n0.979222 0.875068 0.223617 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.020778 0.124932 0.776383 Li\n0.479222 0.124932 0.276383 Li\n0.010693 0.626319 0.627796 V\n0.489307 0.626319 0.127796 V\n0.510693 0.373681 0.872204 V\n0.989307 0.373681 0.372204 V\n0.862402 0.899312 0.690896 F\n0.637598 0.899312 0.190896 F\n0.338718 0.760874 0.575364 F\n0.652708 0.666068 0.931745 F\n0.161282 0.760874 0.075364 F\n0.847292 0.666068 0.431745 F\n0.181079 0.542514 0.816857 F\n0.318921 0.542514 0.316857 F\n0.681079 0.457486 0.683143 F\n0.818921 0.457486 0.183143 F\n0.152708 0.333932 0.568255 F\n0.838718 0.239126 0.924636 F\n0.347292 0.333932 0.068255 F\n0.661282 0.239126 0.424636 F\n0.362402 0.100688 0.809104 F\n0.137598 0.100688 0.309104 F\n",
"nsites": 26,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.8899233856006457,
"density_atomic": 0.08236309066674075,
"volume": 315.67538067751417,
"volume_molar": 7.3116983727175935,
"formula_full": "Li6 V4 F16",
"formula_reduced": "Li3V2F8",
"formula_anonymous": "A2B3C8",
"energy": -158.87488153,
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"updated_at": "2021-11-28T01:38:27.076000Z",
"spacegroup": 14
},
{
"id": "mp-752902",
"created_at": "2022-09-04T14:45:22.500825Z",
"structure_string": "Li2 Ni2 P4 O14\n1.0\n6.177969 0.000000 0.000000\n1.313535 6.855996 0.000000\n3.021972 1.302478 6.360402\nLi Ni P O\n2 2 4 14\ndirect\n0.925390 0.329789 0.165505 Li\n0.074610 0.670211 0.834495 Li\n0.679964 0.170361 0.896692 Ni\n0.320036 0.829639 0.103308 Ni\n0.224560 0.195396 0.759053 P\n0.366766 0.362599 0.301675 P\n0.633234 0.637401 0.698325 P\n0.775440 0.804604 0.240947 P\n0.967032 0.929513 0.218194 O\n0.397354 0.077886 0.865447 O\n0.403416 0.244770 0.514229 O\n0.166380 0.276664 0.286887 O\n0.117653 0.384555 0.844536 O\n0.613061 0.322376 0.128904 O\n0.695034 0.418053 0.679602 O\n0.304966 0.581947 0.320398 O\n0.386939 0.677624 0.871096 O\n0.882347 0.615445 0.155464 O\n0.833620 0.723336 0.713113 O\n0.596584 0.755230 0.485771 O\n0.602646 0.922114 0.134553 O\n0.032968 0.070487 0.781806 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 2.953416400054062,
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"volume": 269.402018748071,
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"formula_full": "Li2 Ni2 P4 O14",
"formula_reduced": "LiNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -155.99852708999998,
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"updated_at": "2021-11-28T01:37:05.597000Z",
"spacegroup": 2
},
{
"id": "mp-752903",
"created_at": "2022-09-04T14:47:17.634924Z",
"structure_string": "V2 Cr2 O8\n1.0\n0.000011 -3.367048 4.761721\n3.086154 -1.517748 -4.644465\n3.086140 1.517723 4.644462\nV Cr O\n2 2 8\ndirect\n0.885860 0.135917 0.364198 V\n0.114118 0.864168 0.635945 V\n0.499787 0.999827 0.000192 Cr\n0.500213 0.500160 0.499772 Cr\n0.756555 0.225769 0.712656 O\n0.243493 0.212746 0.725803 O\n0.756931 0.787622 0.273797 O\n0.243123 0.773796 0.287556 O\n0.730629 0.252244 0.247752 O\n0.273849 0.252274 0.247768 O\n0.726152 0.747754 0.752288 O\n0.269290 0.747723 0.752274 O\n",
"nsites": 12,
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"elements": [
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"Cr",
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],
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"density": 3.9283129588461834,
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"volume": 141.13051790665054,
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"formula_full": "V2 Cr2 O8",
"formula_reduced": "VCrO4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:59.367000Z",
"spacegroup": 74
},
{
"id": "mp-752904",
"created_at": "2022-09-04T14:45:59.910209Z",
"structure_string": "Li3 Fe3 Si1 O8\n1.0\n5.829991 0.000000 0.000000\n0.000000 5.082828 0.000000\n0.000000 1.655287 4.914642\nLi Fe Si O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.761919 0.500000 0.000000 Li\n0.238081 0.500000 0.000000 Li\n0.753960 0.000000 0.500000 Fe\n0.246040 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Si\n0.000000 0.723258 0.703739 O\n0.767979 0.719037 0.291775 O\n0.500000 0.767894 0.735422 O\n0.767979 0.280963 0.708225 O\n0.232021 0.719037 0.291775 O\n0.000000 0.276742 0.296261 O\n0.500000 0.232106 0.264578 O\n0.232021 0.280963 0.708225 O\n",
"nsites": 15,
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"elements": [
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"Fe",
"Si",
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],
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"density": 3.927316056204598,
"density_atomic": 0.10299735529563922,
"volume": 145.63480738844837,
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"formula_full": "Li3 Fe3 Si1 O8",
"formula_reduced": "Li3Fe3SiO8",
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"energy": -108.35611987,
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"updated_at": "2021-11-28T01:37:17.180000Z",
"spacegroup": 10
},
{
"id": "mp-752905",
"created_at": "2022-09-04T14:43:37.373023Z",
"structure_string": "Li6 V4 C8 O24\n1.0\n-6.362360 0.020346 0.116973\n0.139847 6.360486 0.116596\n3.072166 -3.150111 -11.720344\nLi V C O\n6 4 8 24\ndirect\n0.316029 0.683358 0.374794 Li\n0.317425 0.683080 0.875238 Li\n0.679064 0.505418 0.026689 Li\n0.679552 0.505652 0.525935 Li\n0.494332 0.320288 0.224100 Li\n0.494465 0.321090 0.723353 Li\n0.829405 0.170767 0.874983 V\n0.829672 0.170325 0.374977 V\n0.188853 0.810905 0.124897 V\n0.189010 0.811209 0.625140 V\n0.875408 0.681744 0.385520 C\n0.875665 0.681507 0.885371 C\n0.318242 0.124569 0.364474 C\n0.318564 0.124407 0.864614 C\n0.682419 0.881531 0.134394 C\n0.682524 0.881620 0.634626 C\n0.118443 0.317345 0.115399 C\n0.118392 0.317630 0.615582 C\n0.921159 0.309668 0.046119 O\n0.921413 0.309822 0.546183 O\n0.690192 0.078478 0.203745 O\n0.690317 0.079019 0.703868 O\n0.854663 0.789332 0.123042 O\n0.854618 0.789315 0.623449 O\n0.210698 0.145271 0.126547 O\n0.210579 0.145374 0.626982 O\n0.756881 0.491540 0.349256 O\n0.756363 0.491700 0.848871 O\n0.508377 0.243135 0.400643 O\n0.508399 0.243711 0.901102 O\n0.777337 0.849313 0.367330 O\n0.778507 0.849944 0.867750 O\n0.150685 0.222626 0.382667 O\n0.150163 0.221644 0.882213 O\n0.494566 0.772588 0.075248 O\n0.494659 0.772894 0.575572 O\n0.227032 0.505247 0.174547 O\n0.227364 0.505483 0.674696 O\n0.305795 0.921726 0.310114 O\n0.307113 0.921589 0.810497 O\n0.078245 0.694207 0.439920 O\n0.078422 0.692915 0.939553 O\n",
"nsites": 42,
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"elements": [
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"C",
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"volume": 469.6619499145198,
"volume_molar": 6.7342151714316865,
"formula_full": "Li6 V4 C8 O24",
"formula_reduced": "Li3V2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -328.10653296000004,
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"updated_at": "2021-11-28T01:36:18.192000Z",
"spacegroup": 5
},
{
"id": "mp-752906",
"created_at": "2022-09-04T14:44:24.877630Z",
"structure_string": "Ba4 Pb3 O10\n1.0\n4.383057 0.000000 0.000000\n-0.000850 4.382551 0.000000\n-2.171586 -2.169494 15.385679\nBa Pb O\n4 3 10\ndirect\n0.704451 0.704870 0.405673 Ba\n0.577312 0.553084 0.139215 Ba\n0.297915 0.299779 0.594496 Ba\n0.453295 0.431143 0.860928 Ba\n0.006617 0.998422 0.000015 Pb\n0.864276 0.859940 0.716264 Pb\n0.149339 0.143839 0.283814 Pb\n0.145693 0.645046 0.281779 O\n0.364260 0.859922 0.719169 O\n0.896044 0.931505 0.858391 O\n0.804136 0.789962 0.574639 O\n0.076556 0.114891 0.141700 O\n0.508033 0.000151 0.006522 O\n0.648701 0.144587 0.281373 O\n0.859639 0.360404 0.717396 O\n0.999538 0.496743 0.993265 O\n0.232393 0.217911 0.425363 O\n",
"nsites": 17,
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"elements": [
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],
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"density": 7.477809732695221,
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"volume": 295.543059240091,
"volume_molar": 10.469422961087334,
"formula_full": "Ba4 Pb3 O10",
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"spacegroup": 1
},
{
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