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{
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"results": [
{
"id": "mp-1314918",
"created_at": "2022-09-04T14:41:57.904937Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n0.182174 5.988965 0.021330\n0.028640 0.027064 8.450299\n5.988961 -0.182647 0.021237\nLi Ti V O\n8 4 4 16\ndirect\n0.250411 0.249108 0.750410 Li\n0.752260 0.751330 0.250605 Li\n0.999599 0.000916 0.499591 Li\n0.499387 0.498667 0.997742 Li\n0.251017 0.249250 0.249090 Li\n0.746062 0.750890 0.750103 Li\n0.500903 0.000745 0.498951 Li\n0.999922 0.499132 0.003975 Li\n0.751187 0.246385 0.756324 Ti\n0.252991 0.755093 0.243807 Ti\n0.993719 0.003527 0.998944 Ti\n0.506150 0.494931 0.496894 Ti\n0.004275 0.503625 0.506893 V\n0.243034 0.746358 0.745781 V\n0.495957 0.996319 0.997274 V\n0.752708 0.253638 0.253987 V\n0.762757 0.001953 0.232262 O\n0.265272 0.501942 0.733384 O\n0.517719 0.248039 0.987277 O\n0.016683 0.748162 0.484792 O\n0.985953 0.256969 0.519064 O\n0.479183 0.747071 0.005262 O\n0.744666 0.502953 0.270716 O\n0.230955 0.992948 0.764035 O\n0.995162 0.244207 0.995150 O\n0.485676 0.740677 0.488983 O\n0.754831 0.005837 0.754839 O\n0.261067 0.509325 0.264316 O\n0.740890 0.493778 0.738945 O\n0.241921 0.990951 0.243430 O\n0.506649 0.259115 0.508149 O\n0.011036 0.756158 0.009026 O\n",
"nsites": 32,
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"elements": [
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"Ti",
"V",
"O"
],
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"volume": 303.3666664875539,
"volume_molar": 5.709114898375076,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
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"energy": -250.25303186,
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"updated_at": "2021-11-28T01:35:33.717000Z",
"spacegroup": 5
},
{
"id": "mp-1218417",
"created_at": "2022-09-04T14:41:57.908272Z",
"structure_string": "Sr1 Ca1 Cu2 O4\n1.0\n1.755218 -8.043121 0.000000\n1.755218 8.043121 0.000000\n0.000000 0.000000 3.939629\nSr Ca Cu O\n1 1 2 4\ndirect\n0.669834 0.330166 0.500000 Sr\n0.331293 0.668707 0.000000 Ca\n0.937136 0.062864 0.500000 Cu\n0.061967 0.938033 0.000000 Cu\n0.055009 0.944991 0.500000 O\n0.940709 0.059291 0.000000 O\n0.820454 0.179546 0.500000 O\n0.183599 0.816401 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.758932337280637,
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"volume": 111.23487921875814,
"volume_molar": 8.373401250962004,
"formula_full": "Sr1 Ca1 Cu2 O4",
"formula_reduced": "SrCa(CuO2)2",
"formula_anonymous": "ABC2D4",
"energy": -48.35864654,
"energy_per_atom": -6.0448308175,
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"updated_at": "2021-11-28T01:35:29.715000Z",
"spacegroup": 38
},
{
"id": "mp-803497",
"created_at": "2022-09-04T14:41:57.909063Z",
"structure_string": "Li8 Cr2 Fe6 O16\n1.0\n5.185410 0.000000 0.000000\n-1.714507 5.710830 0.000000\n-0.853424 -3.367631 10.176197\nLi Cr Fe O\n8 2 6 16\ndirect\n0.001417 0.437934 0.125273 Li\n0.999753 0.063962 0.874259 Li\n0.998293 0.812112 0.374491 Li\n0.001707 0.187888 0.625509 Li\n0.000247 0.936038 0.125741 Li\n0.998583 0.562066 0.874727 Li\n0.999957 0.314419 0.374203 Li\n0.000043 0.685581 0.625797 Li\n0.500229 0.624857 0.250162 Cr\n0.499771 0.375143 0.749838 Cr\n0.499819 0.750037 0.000019 Fe\n0.499920 0.125235 0.249822 Fe\n0.500000 0.500000 0.500000 Fe\n0.500181 0.249963 0.999981 Fe\n0.500080 0.874765 0.750178 Fe\n0.500000 0.000000 0.500000 Fe\n0.271504 0.595016 0.565243 O\n0.729496 0.903602 0.435785 O\n0.269212 0.346914 0.063450 O\n0.730788 0.653086 0.936550 O\n0.727758 0.278798 0.686104 O\n0.271271 0.973879 0.813737 O\n0.272242 0.721202 0.313896 O\n0.728729 0.026121 0.186263 O\n0.270504 0.096398 0.564215 O\n0.728496 0.404984 0.434757 O\n0.272555 0.844535 0.065891 O\n0.727445 0.155465 0.934109 O\n0.272324 0.470519 0.814005 O\n0.271281 0.223404 0.313711 O\n0.728719 0.776596 0.686289 O\n0.727676 0.529481 0.185995 O\n",
"nsites": 32,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.135981558113926,
"density_atomic": 0.10618963775971259,
"volume": 301.3476707813059,
"volume_molar": 5.671119034822385,
"formula_full": "Li8 Cr2 Fe6 O16",
"formula_reduced": "Li4CrFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -195.16327848,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:34.361000Z",
"spacegroup": 2
},
{
"id": "mp-759507",
"created_at": "2022-09-04T14:41:57.914962Z",
"structure_string": "Mn12 O4 F32\n1.0\n5.080767 0.000000 0.000000\n-2.534343 4.448284 0.000000\n-0.071666 -0.522110 26.708255\nMn O F\n12 4 32\ndirect\n0.195479 0.842959 0.836564 Mn\n0.154186 0.841154 0.586486 Mn\n0.189210 0.847896 0.086480 Mn\n0.154039 0.848939 0.336637 Mn\n0.804521 0.157041 0.163436 Mn\n0.845961 0.151061 0.663363 Mn\n0.845814 0.158846 0.413514 Mn\n0.810790 0.152104 0.913520 Mn\n0.483804 0.497683 0.249998 Mn\n0.516196 0.502317 0.750002 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.884252 0.881279 0.624107 O\n0.115748 0.118721 0.375893 O\n0.504501 0.882943 0.875315 O\n0.495499 0.117057 0.124685 O\n0.881549 0.885546 0.124399 F\n0.767598 0.840344 0.957904 F\n0.776051 0.841314 0.458484 F\n0.118451 0.114454 0.875601 F\n0.148489 0.221904 0.207157 F\n0.181290 0.229539 0.707968 F\n0.500767 0.891083 0.375776 F\n0.499233 0.108917 0.624224 F\n0.159287 0.428888 0.958747 F\n0.168128 0.441207 0.458086 F\n0.107121 0.500475 0.124765 F\n0.108796 0.496172 0.625131 F\n0.425797 0.164832 0.292937 F\n0.448084 0.172628 0.793503 F\n0.560027 0.228941 0.956879 F\n0.574204 0.237937 0.457910 F\n0.760125 0.426073 0.209113 F\n0.781960 0.422366 0.708334 F\n0.892879 0.499525 0.875235 F\n0.891204 0.503828 0.374869 F\n0.232402 0.159656 0.042096 F\n0.223949 0.158686 0.541516 F\n0.831872 0.558793 0.541914 F\n0.840713 0.571112 0.041253 F\n0.851511 0.778096 0.792843 F\n0.818710 0.770461 0.292032 F\n0.218040 0.577634 0.291666 F\n0.239875 0.573927 0.790887 F\n0.551916 0.827372 0.206497 F\n0.574203 0.835168 0.707063 F\n0.425796 0.762063 0.542090 F\n0.439973 0.771059 0.043121 F\n",
"nsites": 48,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.6620654255439673,
"density_atomic": 0.07951955434050031,
"volume": 603.6251133207495,
"volume_molar": 7.573157080601051,
"formula_full": "Mn12 O4 F32",
"formula_reduced": "Mn3OF8",
"formula_anonymous": "AB3C8",
"energy": -312.11495437,
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"updated_at": "2021-11-28T01:35:32.974000Z",
"spacegroup": 2
},
{
"id": "mp-1211256",
"created_at": "2022-09-04T14:41:57.967692Z",
"structure_string": "Li12 Sm12 Te8 O48\n1.0\n-6.301580 6.301580 6.301580\n6.301580 -6.301580 6.301580\n6.301580 6.301580 -6.301580\nLi Sm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Sm\n0.750000 0.625000 0.875000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.375000 0.750000 0.125000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.375000 0.125000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.475382 0.382135 0.304172 O\n0.524618 0.617865 0.695828 O\n0.577962 0.171210 0.195828 O\n0.922038 0.117865 0.593247 O\n0.304172 0.475382 0.382135 O\n0.328790 0.922038 0.304172 O\n0.422038 0.828790 0.804172 O\n0.077962 0.882135 0.406753 O\n0.695828 0.524618 0.617865 O\n0.671210 0.077962 0.695828 O\n0.024618 0.328790 0.906753 O\n0.195828 0.577962 0.171210 O\n0.117865 0.024618 0.195828 O\n0.975382 0.671210 0.093247 O\n0.804172 0.422038 0.828790 O\n0.882135 0.975382 0.804172 O\n0.593247 0.922038 0.117865 O\n0.171210 0.475382 0.593247 O\n0.406753 0.077962 0.882135 O\n0.828790 0.524618 0.406753 O\n0.906753 0.024618 0.328790 O\n0.382135 0.577962 0.906753 O\n0.093247 0.975382 0.671210 O\n0.617865 0.422038 0.093247 O\n0.382135 0.304172 0.475382 O\n0.577962 0.906753 0.382135 O\n0.617865 0.695828 0.524618 O\n0.422038 0.093247 0.617865 O\n0.117865 0.593247 0.922038 O\n0.024618 0.195828 0.117865 O\n0.882135 0.406753 0.077962 O\n0.975382 0.804172 0.882135 O\n0.328790 0.906753 0.024618 O\n0.922038 0.304172 0.328790 O\n0.671210 0.093247 0.975382 O\n0.077962 0.695828 0.671210 O\n0.171210 0.195828 0.577962 O\n0.475382 0.593247 0.171210 O\n0.828790 0.804172 0.422038 O\n0.524618 0.406753 0.828790 O\n0.304172 0.328790 0.922038 O\n0.695828 0.671210 0.077962 O\n0.195828 0.117865 0.024618 O\n0.804172 0.882135 0.975382 O\n0.906753 0.382135 0.577962 O\n0.093247 0.617865 0.422038 O\n0.593247 0.171210 0.475382 O\n0.406753 0.828790 0.524618 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 6.099040492035689,
"density_atomic": 0.079924813836972,
"volume": 1000.9407111436175,
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"formula_full": "Li12 Sm12 Te8 O48",
"formula_reduced": "Li3Sm3(TeO6)2",
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"energy": -561.7187283,
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"spacegroup": 230
},
{
"id": "mp-765285",
"created_at": "2022-09-04T14:41:57.916286Z",
"structure_string": "Li12 Fe4 Si24 O60\n1.0\n7.175855 -8.531863 0.000000\n7.175855 8.531863 0.000000\n0.000000 0.000000 10.152989\nLi Fe Si O\n12 4 24 60\ndirect\n0.240587 0.240587 0.000000 Li\n0.012975 0.487025 0.250000 Li\n0.487025 0.012975 0.750000 Li\n0.259413 0.259413 0.500000 Li\n0.567825 0.432175 0.283271 Li\n0.432175 0.567825 0.716729 Li\n0.932175 0.067825 0.783271 Li\n0.067825 0.932175 0.216729 Li\n0.740587 0.740587 0.500000 Li\n0.987025 0.512975 0.750000 Li\n0.512975 0.987025 0.250000 Li\n0.759413 0.759413 0.000000 Li\n0.341377 0.158623 0.250000 Fe\n0.158623 0.341377 0.750000 Fe\n0.658623 0.841377 0.750000 Fe\n0.841377 0.658623 0.250000 Fe\n0.041437 0.184314 0.194284 Si\n0.184314 0.041437 0.805716 Si\n0.458563 0.315686 0.694284 Si\n0.315686 0.458563 0.305716 Si\n0.019908 0.763679 0.513771 Si\n0.763679 0.019908 0.486229 Si\n0.519908 0.263679 0.986229 Si\n0.263679 0.519908 0.013771 Si\n0.080778 0.703401 0.046863 Si\n0.580778 0.203401 0.453137 Si\n0.703401 0.080778 0.953137 Si\n0.203401 0.580778 0.546863 Si\n0.796599 0.419222 0.453137 Si\n0.296599 0.919222 0.046863 Si\n0.919222 0.296599 0.953137 Si\n0.419222 0.796599 0.546863 Si\n0.480092 0.736321 0.013771 Si\n0.980092 0.236321 0.486229 Si\n0.236321 0.980092 0.513771 Si\n0.736321 0.480092 0.986229 Si\n0.684314 0.541437 0.694284 Si\n0.541437 0.684314 0.305716 Si\n0.815686 0.958563 0.194284 Si\n0.958563 0.815686 0.805716 Si\n0.005554 0.272374 0.077548 O\n0.272374 0.005554 0.922452 O\n0.025351 0.258310 0.330952 O\n0.258310 0.025351 0.669048 O\n0.172948 0.149671 0.165829 O\n0.149671 0.172948 0.834171 O\n0.256500 0.095425 0.417846 O\n0.095425 0.256500 0.582154 O\n0.007635 0.645031 0.173588 O\n0.507635 0.145031 0.326412 O\n0.645031 0.007635 0.826412 O\n0.145031 0.507635 0.673588 O\n0.404575 0.243500 0.082154 O\n0.243500 0.404575 0.917846 O\n0.327052 0.350329 0.665829 O\n0.350329 0.327052 0.334171 O\n0.241690 0.474649 0.169048 O\n0.474649 0.241690 0.830952 O\n0.494446 0.227626 0.577548 O\n0.227626 0.494446 0.422452 O\n0.668517 0.114015 0.512965 O\n0.614015 0.168517 0.012965 O\n0.114015 0.668517 0.487035 O\n0.168517 0.614015 0.987035 O\n0.402038 0.597962 0.992965 O\n0.661390 0.338610 0.410423 O\n0.052325 0.947675 0.801243 O\n0.447675 0.552325 0.301243 O\n0.947675 0.052325 0.198757 O\n0.902038 0.097962 0.507035 O\n0.097962 0.902038 0.492965 O\n0.838610 0.161390 0.910423 O\n0.552325 0.447675 0.698757 O\n0.597962 0.402038 0.007035 O\n0.161390 0.838610 0.089577 O\n0.338610 0.661390 0.589577 O\n0.331483 0.885985 0.487035 O\n0.885985 0.331483 0.512965 O\n0.831483 0.385985 0.012965 O\n0.385985 0.831483 0.987035 O\n0.505554 0.772374 0.422452 O\n0.772374 0.505554 0.577548 O\n0.758310 0.525351 0.830952 O\n0.525351 0.758310 0.169048 O\n0.672948 0.649671 0.334171 O\n0.649671 0.672948 0.665829 O\n0.595425 0.756500 0.917846 O\n0.756500 0.595425 0.082154 O\n0.354969 0.992365 0.173588 O\n0.992365 0.354969 0.826412 O\n0.854969 0.492365 0.326412 O\n0.492365 0.854969 0.673588 O\n0.904575 0.743500 0.417846 O\n0.743500 0.904575 0.582154 O\n0.850329 0.827052 0.165829 O\n0.827052 0.850329 0.834171 O\n0.741690 0.974649 0.330952 O\n0.974649 0.741690 0.669048 O\n0.994446 0.727626 0.922452 O\n0.727626 0.994446 0.077548 O\n",
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"elements": [
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"O"
],
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"density": 2.5921693963456134,
"density_atomic": 0.08043749940202721,
"volume": 1243.2012524432077,
"volume_molar": 7.4867329352212915,
"formula_full": "Li12 Fe4 Si24 O60",
"formula_reduced": "Li3Fe(Si2O5)3",
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"energy": -770.39525711,
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"spacegroup": 64
},
{
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}