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{
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{
"id": "mp-758443",
"created_at": "2022-09-04T14:48:06.607086Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n9.133057 0.000000 0.000000\n0.000000 6.669818 0.000000\n0.000000 0.141520 7.762203\nLi V P O\n4 4 4 20\ndirect\n0.254617 0.458389 0.792445 Li\n0.245383 0.458389 0.292445 Li\n0.754617 0.541611 0.707555 Li\n0.745383 0.541611 0.207555 Li\n0.471362 0.880882 0.823636 V\n0.028638 0.880882 0.323636 V\n0.971362 0.119118 0.676364 V\n0.528638 0.119118 0.176364 V\n0.796048 0.855590 0.991884 P\n0.703952 0.855590 0.491884 P\n0.296048 0.144410 0.508116 P\n0.203952 0.144410 0.008116 P\n0.369417 0.984003 0.620900 O\n0.130583 0.984003 0.120900 O\n0.873967 0.923888 0.514567 O\n0.626033 0.923888 0.014567 O\n0.643876 0.859315 0.678507 O\n0.856124 0.859315 0.178507 O\n0.399262 0.658319 0.861390 O\n0.100738 0.658319 0.361390 O\n0.799152 0.639152 0.934817 O\n0.700848 0.639152 0.434817 O\n0.299152 0.360848 0.565183 O\n0.200848 0.360848 0.065183 O\n0.899262 0.341681 0.638610 O\n0.600738 0.341681 0.138610 O\n0.143876 0.140685 0.821493 O\n0.356124 0.140685 0.321493 O\n0.373967 0.076112 0.985433 O\n0.126033 0.076112 0.485433 O\n0.869417 0.015997 0.879100 O\n0.630583 0.015997 0.379100 O\n",
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"formula_full": "Li4 V4 P4 O20",
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},
{
"id": "mp-558163",
"created_at": "2022-09-04T14:48:06.646496Z",
"structure_string": "Pb2 Se4 O12\n1.0\n9.026689 0.000000 0.000000\n0.000000 4.978528 0.000000\n0.000000 2.525280 6.854160\nPb Se O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.651513 0.140508 0.186155 Se\n0.348487 0.859492 0.813845 Se\n0.848487 0.140508 0.686155 Se\n0.151513 0.859492 0.313845 Se\n0.943198 0.414220 0.729802 O\n0.153447 0.133175 0.086300 O\n0.836045 0.225316 0.206651 O\n0.663955 0.225316 0.706651 O\n0.443198 0.585780 0.770198 O\n0.056802 0.585780 0.270198 O\n0.556802 0.414220 0.229802 O\n0.336045 0.774684 0.293349 O\n0.163955 0.774684 0.793349 O\n0.653447 0.866825 0.413700 O\n0.346553 0.133175 0.586300 O\n0.846553 0.866825 0.913700 O\n",
"nsites": 18,
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"elements": [
"Pb",
"Se",
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],
"chemical_system": "O-Pb-Se",
"density": 4.971712305687724,
"density_atomic": 0.05843712390207794,
"volume": 308.02337278203976,
"volume_molar": 10.305333934796646,
"formula_full": "Pb2 Se4 O12",
"formula_reduced": "Pb(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -103.26756891,
"energy_per_atom": -5.7370871616666665,
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"updated_at": "2021-11-28T01:38:30.253000Z",
"spacegroup": 14
},
{
"id": "mp-1247508",
"created_at": "2022-09-04T14:48:06.662866Z",
"structure_string": "Mn10 Co2 N8\n1.0\n6.623557 0.000000 0.000000\n0.000000 6.062983 0.000000\n0.000000 0.000000 4.702212\nMn Co N\n10 2 8\ndirect\n0.554973 0.522766 0.248612 Mn\n0.945027 0.522766 0.248612 Mn\n0.554973 0.977234 0.248612 Mn\n0.945027 0.977234 0.248612 Mn\n0.445027 0.477234 0.751388 Mn\n0.054973 0.477234 0.751388 Mn\n0.445027 0.022766 0.751388 Mn\n0.054973 0.022766 0.751388 Mn\n0.750000 0.750000 0.780544 Mn\n0.250000 0.250000 0.219456 Mn\n0.750000 0.250000 0.649981 Co\n0.250000 0.750000 0.350019 Co\n0.750000 0.029720 0.953234 N\n0.750000 0.470280 0.953234 N\n0.250000 0.970280 0.046766 N\n0.250000 0.529720 0.046766 N\n0.505762 0.750000 0.541479 N\n0.994238 0.750000 0.541479 N\n0.494238 0.250000 0.458521 N\n0.005762 0.250000 0.458521 N\n",
"nsites": 20,
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"elements": [
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"Co",
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],
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"density": 6.852896692516116,
"density_atomic": 0.10591321752707392,
"volume": 188.83384403733677,
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"formula_full": "Mn10 Co2 N8",
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"formula_anonymous": "AB4C5",
"energy": -177.17312033000002,
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"updated_at": "2021-11-28T01:38:25.197000Z",
"spacegroup": 59
},
{
"id": "mp-1185130",
"created_at": "2022-09-04T14:48:06.791056Z",
"structure_string": "La1 Tm1 Mg2\n1.0\n0.000000 3.854794 3.854794\n3.854794 0.000000 3.854794\n3.854794 3.854794 0.000000\nLa Tm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
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"elements": [
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"Tm",
"Mg"
],
"chemical_system": "La-Mg-Tm",
"density": 5.166706693474199,
"density_atomic": 0.0349161598175522,
"volume": 114.56013550462721,
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"formula_full": "La1 Tm1 Mg2",
"formula_reduced": "LaTmMg2",
"formula_anonymous": "ABC2",
"energy": -12.94972815,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:29.521000Z",
"spacegroup": 225
},
{
"id": "mp-570613",
"created_at": "2022-09-04T14:48:06.799591Z",
"structure_string": "Cd6 I12\n1.0\n2.166003 -3.751628 0.000000\n2.166003 3.751628 0.000000\n0.000000 0.000000 44.451997\nCd I\n6 12\ndirect\n0.000000 0.000000 0.041672 Cd\n0.000000 0.000000 0.374992 Cd\n0.333333 0.666667 0.708350 Cd\n0.000000 0.000000 0.541661 Cd\n0.333333 0.666667 0.208337 Cd\n0.333333 0.666667 0.874974 Cd\n0.666667 0.333333 0.080522 I\n0.666667 0.333333 0.413854 I\n0.000000 0.000000 0.669485 I\n0.666667 0.333333 0.580518 I\n0.666667 0.333333 0.747212 I\n0.666667 0.333333 0.913846 I\n0.333333 0.666667 0.336162 I\n0.333333 0.666667 0.002833 I\n0.000000 0.000000 0.836100 I\n0.666667 0.333333 0.247194 I\n0.333333 0.666667 0.502815 I\n0.000000 0.000000 0.169474 I\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cd-I",
"density": 5.0505914667224205,
"density_atomic": 0.024915660854814326,
"volume": 722.437189400174,
"volume_molar": 24.170102471259046,
"formula_full": "Cd6 I12",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -38.91571215,
"energy_per_atom": -2.161984008333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:29.966000Z",
"spacegroup": 156
},
{
"id": "mp-23945",
"created_at": "2022-09-04T14:48:07.739532Z",
"structure_string": "K2 Li4 H6 O6\n1.0\n5.528519 0.000000 0.000000\n0.000000 5.677722 0.000000\n0.000000 0.817767 7.321481\nK Li H O\n2 4 6 6\ndirect\n0.250000 0.767063 0.486950 K\n0.750000 0.232937 0.513050 K\n0.549355 0.609042 0.847573 Li\n0.950645 0.609042 0.847573 Li\n0.450645 0.390958 0.152427 Li\n0.049355 0.390958 0.152427 Li\n0.250000 0.213609 0.828078 H\n0.750000 0.786391 0.171922 H\n0.250000 0.090025 0.800998 H\n0.750000 0.909975 0.199002 H\n0.750000 0.230163 0.984413 H\n0.250000 0.769837 0.015587 H\n0.750000 0.854698 0.744022 O\n0.250000 0.145302 0.255978 O\n0.750000 0.646057 0.627758 O\n0.750000 0.388595 0.023400 O\n0.250000 0.353943 0.372242 O\n0.250000 0.611405 0.976600 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Li",
"H",
"O"
],
"chemical_system": "H-K-Li-O",
"density": 1.5029351790322123,
"density_atomic": 0.07832323821212853,
"volume": 229.81685143366124,
"volume_molar": 7.688830157519531,
"formula_full": "K2 Li4 H6 O6",
"formula_reduced": "KLi2(HO)3",
"formula_anonymous": "AB2C3D3",
"energy": -82.1062131,
"energy_per_atom": -4.561456283333333,
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"updated_at": "2021-11-28T01:38:26.385000Z",
"spacegroup": 11
},
{
"id": "mp-27681",
"created_at": "2022-09-04T14:48:07.741958Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n0.000000 6.086657 7.569629\n3.742907 0.000000 7.569629\n3.742907 6.086657 0.000000\nBa Mn O\n2 4 16\ndirect\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.551956 0.948044 0.551956 Mn\n0.948044 0.551956 0.948044 Mn\n0.698044 0.301956 0.698044 Mn\n0.301956 0.698044 0.301956 Mn\n0.910591 0.256331 0.643060 O\n0.190018 0.643060 0.256331 O\n0.643060 0.190018 0.910591 O\n0.256331 0.910591 0.190018 O\n0.339409 0.993669 0.606940 O\n0.059982 0.606940 0.993669 O\n0.478264 0.571215 0.765769 O\n0.184752 0.765769 0.571215 O\n0.765769 0.184752 0.478264 O\n0.571215 0.478264 0.184752 O\n0.771736 0.678785 0.484231 O\n0.065248 0.484231 0.678785 O\n0.484231 0.065248 0.771736 O\n0.678785 0.771736 0.065248 O\n0.993669 0.339409 0.059982 O\n0.606940 0.059982 0.339409 O\n",
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"volume": 344.89941304236066,
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"formula_full": "Ba2 Mn4 O16",
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{
"id": "mp-778057",
"created_at": "2022-09-04T14:48:06.645885Z",
"structure_string": "Na16 Sn8 O16\n1.0\n5.851947 0.000000 0.000000\n0.000000 6.879723 0.000000\n0.000000 0.000000 17.015319\nNa Sn O\n16 8 16\ndirect\n0.250000 0.121191 0.000000 Na\n0.250000 0.627098 0.000000 Na\n0.750000 0.372902 0.000000 Na\n0.750000 0.878809 0.000000 Na\n0.580921 0.124551 0.146992 Na\n0.080921 0.875449 0.146992 Na\n0.080921 0.375449 0.353008 Na\n0.580921 0.624551 0.353008 Na\n0.250000 0.127098 0.500000 Na\n0.750000 0.378809 0.500000 Na\n0.250000 0.621191 0.500000 Na\n0.750000 0.872902 0.500000 Na\n0.419079 0.375449 0.646992 Na\n0.919079 0.624551 0.646992 Na\n0.919079 0.124551 0.853008 Na\n0.419079 0.875449 0.853008 Na\n0.066889 0.368435 0.159169 Sn\n0.566889 0.631565 0.159169 Sn\n0.566889 0.131565 0.340831 Sn\n0.066889 0.868435 0.340831 Sn\n0.933111 0.131565 0.659169 Sn\n0.433111 0.868435 0.659169 Sn\n0.433111 0.368435 0.840831 Sn\n0.933111 0.631565 0.840831 Sn\n0.440512 0.847077 0.088787 O\n0.940512 0.152923 0.088787 O\n0.385718 0.402542 0.098852 O\n0.885718 0.597458 0.098852 O\n0.885718 0.097458 0.401148 O\n0.385718 0.902542 0.401148 O\n0.440512 0.347077 0.411213 O\n0.940512 0.652923 0.411213 O\n0.059488 0.347077 0.588787 O\n0.559488 0.652923 0.588787 O\n0.614282 0.097458 0.598852 O\n0.114282 0.902542 0.598852 O\n0.114282 0.402542 0.901148 O\n0.614282 0.597458 0.901148 O\n0.559488 0.152923 0.911213 O\n0.059488 0.847077 0.911213 O\n",
"nsites": 40,
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"volume": 685.0329037851616,
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"formula_full": "Na16 Sn8 O16",
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"energy": -201.58955787,
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"spacegroup": 60
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{
"id": "mp-37906",
"created_at": "2022-09-04T14:48:06.661079Z",
"structure_string": "Li1 Mg1 N1\n1.0\n0.000000 2.505887 2.505887\n2.505887 0.000000 2.505887\n2.505887 2.505887 0.000000\nLi Mg N\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 N\n",
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"volume": 31.471282759583797,
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"formula_full": "Li1 Mg1 N1",
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"energy": -14.12055559,
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{
"id": "mp-1235457",
"created_at": "2022-09-04T14:48:06.688681Z",
"structure_string": "Rb2 Li1 Nd2 W4 O16\n1.0\n6.854817 0.007787 3.485193\n-1.784961 7.027497 3.592849\n0.001818 0.127426 7.589930\nRb Li Nd W O\n2 1 2 4 16\ndirect\n0.794149 0.199756 0.746482 Rb\n0.153703 0.876103 0.241151 Rb\n0.364185 0.612731 0.249076 Li\n0.249933 0.788223 0.737168 Nd\n0.757297 0.208820 0.256915 Nd\n0.690402 0.690297 0.794358 W\n0.706584 0.681184 0.293706 W\n0.312442 0.292727 0.203095 W\n0.297273 0.310505 0.703222 W\n0.599993 0.384382 0.456947 O\n0.247693 0.053304 0.793938 O\n0.049363 0.338294 0.876658 O\n0.392877 0.069877 0.354970 O\n0.742540 0.623147 0.566041 O\n0.377548 0.266068 0.922835 O\n0.629168 0.917999 0.636498 O\n0.399389 0.621212 0.516617 O\n0.039434 0.227025 0.301534 O\n0.768492 0.935643 0.207270 O\n0.372167 0.592463 0.985103 O\n0.955577 0.654347 0.125600 O\n0.241865 0.357606 0.453916 O\n0.634821 0.741555 0.059139 O\n0.957695 0.765096 0.698408 O\n0.632076 0.416637 0.024709 O\n",
"nsites": 25,
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"formula_full": "Rb2 Li1 Nd2 W4 O16",
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},
{
"id": "mp-768092",
"created_at": "2022-09-04T14:48:06.713418Z",
"structure_string": "Li4 V4 S4 O16 F12\n1.0\n7.207457 0.000000 0.000000\n0.000000 7.679926 0.000000\n0.000000 0.000000 9.978170\nLi V S O F\n4 4 4 16 12\ndirect\n0.190832 0.638698 0.277317 Li\n0.309168 0.138698 0.777317 Li\n0.690832 0.861302 0.277317 Li\n0.809168 0.361302 0.777317 Li\n0.995033 0.747876 0.990559 V\n0.004967 0.252124 0.490559 V\n0.495033 0.752124 0.990559 V\n0.504967 0.247876 0.490559 V\n0.241616 0.909816 0.511575 S\n0.258384 0.409816 0.011575 S\n0.741616 0.590184 0.511575 S\n0.758384 0.090184 0.011575 S\n0.097269 0.028987 0.439949 O\n0.113994 0.535371 0.072674 O\n0.175897 0.305972 0.904249 O\n0.155174 0.817883 0.619417 O\n0.324103 0.805972 0.404249 O\n0.344826 0.317883 0.119417 O\n0.402731 0.528987 0.939949 O\n0.386006 0.035371 0.572674 O\n0.613994 0.964629 0.072674 O\n0.597269 0.471013 0.439949 O\n0.675897 0.194028 0.904249 O\n0.655174 0.682117 0.619417 O\n0.844826 0.182117 0.119417 O\n0.824103 0.694028 0.404249 O\n0.886006 0.464629 0.572674 O\n0.902731 0.971013 0.939949 O\n0.038608 0.198598 0.670537 F\n0.003549 0.644166 0.831432 F\n0.260796 0.353573 0.491260 F\n0.239204 0.853573 0.991260 F\n0.461392 0.698598 0.170537 F\n0.496451 0.144166 0.331432 F\n0.503549 0.855834 0.831432 F\n0.538608 0.301402 0.670537 F\n0.760796 0.146427 0.491260 F\n0.739204 0.646427 0.991260 F\n0.961392 0.801402 0.170537 F\n0.996451 0.355834 0.331432 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"V",
"S",
"O",
"F"
],
"chemical_system": "F-Li-O-S-V",
"density": 2.53675586775396,
"density_atomic": 0.0724219137803408,
"volume": 552.3190138460294,
"volume_molar": 8.315357114512947,
"formula_full": "Li4 V4 S4 O16 F12",
"formula_reduced": "LiVSO4F3",
"formula_anonymous": "ABCD3E4",
"energy": -259.84808254,
"energy_per_atom": -6.4962020635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.51208254,
"band_gap": 1.1242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9979217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.871000Z",
"spacegroup": 33
},
{
"id": "mp-1213111",
"created_at": "2022-09-04T14:48:06.715078Z",
"structure_string": "Dy8 Si12 Pd4\n1.0\n4.108025 -7.115307 0.000000\n4.108025 7.115307 0.000000\n0.000000 0.000000 7.881339\nDy Si Pd\n8 12 4\ndirect\n0.511780 0.023560 0.250000 Dy\n0.488220 0.976440 0.750000 Dy\n0.976440 0.488220 0.250000 Dy\n0.023560 0.511780 0.750000 Dy\n0.511780 0.488220 0.250000 Dy\n0.488220 0.511780 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.165663 0.331326 0.001624 Si\n0.834337 0.668674 0.998376 Si\n0.668674 0.834337 0.001624 Si\n0.834337 0.668674 0.501624 Si\n0.331326 0.165663 0.998376 Si\n0.165663 0.331326 0.498376 Si\n0.165663 0.834337 0.001624 Si\n0.331326 0.165663 0.501624 Si\n0.834337 0.165663 0.998376 Si\n0.668674 0.834337 0.498376 Si\n0.834337 0.165663 0.501624 Si\n0.165663 0.834337 0.498376 Si\n0.333333 0.666667 0.044472 Pd\n0.666667 0.333333 0.955528 Pd\n0.666667 0.333333 0.544472 Pd\n0.333333 0.666667 0.455528 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Pd"
],
"chemical_system": "Dy-Pd-Si",
"density": 7.434122351460917,
"density_atomic": 0.052090019122102114,
"volume": 460.74085601202347,
"volume_molar": 11.561026203280408,
"formula_full": "Dy8 Si12 Pd4",
"formula_reduced": "Dy2Si3Pd",
"formula_anonymous": "AB2C3",
"energy": -144.03115608,
"energy_per_atom": -6.001298169999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.03115608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.493000Z",
"spacegroup": 194
}
]
}