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{
"id": "mp-1228062",
"created_at": "2022-09-04T14:46:18.992641Z",
"structure_string": "Ca1 Ce1 Fe8 Sb24\n1.0\n-4.591131 -4.581706 4.576594\n-4.591131 4.581706 -4.576594\n0.000000 -9.219607 -9.209393\nCa Ce Fe Sb\n1 1 8 24\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ce\n0.749412 0.749303 0.251433 Fe\n0.250588 0.250697 0.748568 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250697 0.250588 0.251433 Fe\n0.749303 0.749412 0.748568 Fe\n0.830565 0.495342 0.332705 Sb\n0.328547 0.995160 0.833128 Sb\n0.671453 0.004840 0.166872 Sb\n0.169435 0.504658 0.667295 Sb\n0.504658 0.169435 0.332705 Sb\n0.004840 0.671453 0.833128 Sb\n0.995160 0.328547 0.166872 Sb\n0.495342 0.830565 0.667295 Sb\n0.746567 0.585042 0.081469 Sb\n0.248056 0.084388 0.581779 Sb\n0.751944 0.915612 0.418221 Sb\n0.253433 0.414958 0.918531 Sb\n0.084388 0.248056 0.418221 Sb\n0.585042 0.746567 0.918531 Sb\n0.414958 0.253433 0.081469 Sb\n0.915612 0.751944 0.581779 Sb\n0.251249 0.748751 0.414092 Sb\n0.752196 0.247804 0.914158 Sb\n0.247804 0.752196 0.085842 Sb\n0.748751 0.251249 0.585908 Sb\n0.413921 0.586079 0.251287 Sb\n0.914111 0.085889 0.752291 Sb\n0.085889 0.914111 0.247709 Sb\n0.586079 0.413921 0.748713 Sb\n",
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"formula_full": "Ca1 Ce1 Fe8 Sb24",
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"updated_at": "2021-11-28T01:37:20.027000Z",
"spacegroup": 12
},
{
"id": "mp-1236032",
"created_at": "2022-09-04T14:46:18.995115Z",
"structure_string": "Li1 Zn4 Sn4 O8\n1.0\n3.288186 -0.272967 0.671766\n0.810378 9.043276 0.547598\n-0.222010 0.144465 9.359966\nLi Zn Sn O\n1 4 4 8\ndirect\n0.645287 0.542640 0.265698 Li\n0.576370 0.001370 0.338358 Zn\n0.383453 0.968462 0.715154 Zn\n0.204333 0.788484 0.112082 Zn\n0.781502 0.208734 0.901294 Zn\n0.938381 0.278444 0.559775 Sn\n0.153665 0.293385 0.163777 Sn\n0.835694 0.652386 0.864201 Sn\n0.023709 0.713094 0.478761 Sn\n0.483226 0.850113 0.543458 O\n0.259543 0.309717 0.938116 O\n0.717208 0.665741 0.095975 O\n0.492221 0.175031 0.461439 O\n0.869315 0.090064 0.731423 O\n0.668780 0.149344 0.142630 O\n0.104222 0.888460 0.292628 O\n0.313508 0.810742 0.885131 O\n",
"nsites": 17,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Li-O-Sn-Zn",
"density": 5.138569683106245,
"density_atomic": 0.06036961946439157,
"volume": 281.59859463794174,
"volume_molar": 9.975449263105096,
"formula_full": "Li1 Zn4 Sn4 O8",
"formula_reduced": "LiZn4(SnO2)4",
"formula_anonymous": "AB4C4D8",
"energy": -88.61078567,
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"updated_at": "2021-11-28T01:37:23.504000Z",
"spacegroup": 1
},
{
"id": "mp-1100567",
"created_at": "2022-09-04T14:46:18.999070Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.885781 0.000000 0.000000\n0.000000 5.865469 0.000000\n0.000000 0.109315 17.314911\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.746572 0.865319 Li\n0.500000 0.250867 0.622993 Li\n0.500000 0.751599 0.382498 Li\n0.000000 0.995114 0.734434 Li\n0.000000 0.503668 0.509109 Li\n0.000000 0.995638 0.262092 Li\n0.500000 0.251840 0.130192 Li\n0.000000 0.501396 0.994254 Li\n0.500000 0.750329 0.624104 Li\n0.000000 0.002419 0.996273 Mn\n0.500000 0.743666 0.126606 Mn\n0.000000 0.508916 0.733589 Co\n0.000000 0.992191 0.513795 Co\n0.000000 0.497871 0.258253 Co\n0.500000 0.239587 0.380350 Co\n0.500000 0.263899 0.867143 Co\n0.500000 0.781335 0.995046 O\n0.500000 0.266953 0.754710 O\n0.500000 0.773694 0.500353 O\n0.000000 0.021723 0.885109 O\n0.000000 0.496879 0.630124 O\n0.000000 0.017326 0.376997 O\n0.500000 0.265472 0.251372 O\n0.000000 0.518371 0.124040 O\n0.500000 0.731181 0.749632 O\n0.500000 0.226732 0.497195 O\n0.500000 0.733113 0.250736 O\n0.000000 0.003112 0.617773 O\n0.000000 0.482311 0.373570 O\n0.000000 0.975031 0.113427 O\n0.500000 0.224159 0.001229 O\n0.000000 0.487037 0.877681 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.096395663108282,
"density_atomic": 0.10918515657687292,
"volume": 293.08013106589334,
"volume_molar": 5.5155306351189335,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.74932071,
"energy_per_atom": -6.4609162721875,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.335000Z",
"spacegroup": 6
},
{
"id": "mp-1029037",
"created_at": "2022-09-04T14:46:19.001713Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n1.609942 -2.788502 0.000000\n1.609942 2.788502 0.000000\n0.000000 0.000000 36.406804\nMo W Se S\n1 3 2 6\ndirect\n0.666667 0.333333 0.281787 Mo\n0.333333 0.666667 0.093905 W\n0.333333 0.666667 0.469668 W\n0.666667 0.333333 0.657542 W\n0.333333 0.666667 0.328786 Se\n0.333333 0.666667 0.234806 Se\n0.333333 0.666667 0.700491 S\n0.666667 0.333333 0.050965 S\n0.666667 0.333333 0.426736 S\n0.666667 0.333333 0.136859 S\n0.666667 0.333333 0.512610 S\n0.333333 0.666667 0.614594 S\n",
"nsites": 12,
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"elements": [
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"Se",
"S"
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"chemical_system": "Mo-S-Se-W",
"density": 5.068574067362333,
"density_atomic": 0.03671026368404344,
"volume": 326.8840589999887,
"volume_molar": 16.404515129150642,
"formula_full": "Mo1 W3 Se2 S6",
"formula_reduced": "MoW3(SeS3)2",
"formula_anonymous": "AB2C3D6",
"energy": -94.74257397,
"energy_per_atom": -7.8952144975,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:26.276000Z",
"spacegroup": 156
},
{
"id": "mp-1097302",
"created_at": "2022-09-04T14:46:19.010164Z",
"structure_string": "Ti2 Nb1 Rh1\n1.0\n-4.436031 5.782134 8.284977\n4.436031 -5.782134 8.284977\n4.436031 5.782134 -8.284977\nTi Nb Rh\n2 1 1\ndirect\n0.000000 0.249336 0.249336 Ti\n0.000000 0.750664 0.750664 Ti\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.5695370520393336,
"density_atomic": 0.004705718765913054,
"volume": 850.0295489341419,
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"formula_full": "Ti2 Nb1 Rh1",
"formula_reduced": "Ti2NbRh",
"formula_anonymous": "ABC2",
"energy": -20.57804139,
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{
"id": "mp-1186870",
"created_at": "2022-09-04T14:46:21.843055Z",
"structure_string": "Rb3 Ta1\n1.0\n-3.054431 3.054431 5.737830\n3.054431 -3.054431 5.737830\n3.054431 3.054431 -5.737830\nRb Ta\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ta\n",
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"formula_full": "Rb3 Ta1",
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{
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"created_at": "2022-09-04T14:46:19.022782Z",
"structure_string": "Th1 U1 Be26\n1.0\n0.000000 5.122400 5.122400\n5.122400 0.000000 5.122400\n5.122400 5.122400 0.000000\nTh U Be\n1 1 26\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.537708 0.312970 0.957347 Be\n0.957347 0.191976 0.537708 Be\n0.312970 0.537708 0.191976 Be\n0.191976 0.957347 0.312970 Be\n0.042653 0.687030 0.462292 Be\n0.462292 0.808024 0.042653 Be\n0.687030 0.042653 0.808024 Be\n0.808024 0.462292 0.687030 Be\n0.957347 0.537708 0.312970 Be\n0.537708 0.957347 0.191976 Be\n0.191976 0.312970 0.537708 Be\n0.312970 0.191976 0.957347 Be\n0.462292 0.042653 0.687030 Be\n0.042653 0.462292 0.808024 Be\n0.808024 0.687030 0.042653 Be\n0.687030 0.808024 0.462292 Be\n0.312970 0.957347 0.537708 Be\n0.191976 0.537708 0.957347 Be\n0.537708 0.191976 0.312970 Be\n0.957347 0.312970 0.191976 Be\n0.687030 0.462292 0.042653 Be\n0.808024 0.042653 0.462292 Be\n0.042653 0.808024 0.687030 Be\n0.462292 0.687030 0.808024 Be\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n",
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"formula_full": "Th1 U1 Be26",
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"updated_at": "2021-11-28T01:37:24.181000Z",
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]
}