Datasets:

jimi7771
/

alloy-xrd-bench

structure_state_id stringlengths 15 41	parent_group_id stringlengths 15 18	xrd_sample_id stringlengths 25 51	structure_sha256 stringlengths 64 64	added_shell1 int64 0 35	sro_shell1_json stringlengths 2 1.57k	added_shell2 int64 0 42	sro_shell2_json stringlengths 2 1.55k
occstr_nar8898099	occstr_nar8898099	xrd_occstr_nar8898099_clean	472f4fc15849cdd1feb0bd47170bf5688b38e411b15e50755a23f06627e13fdb	0	{}	0	{}
occstr_nar8898101	occstr_nar8898101	xrd_occstr_nar8898101_clean	f9ea684b1777187235a8a7670542abcee9b99cb9a53c6753f6579df6971359e1	0	{}	0	{}
occstr_nar8898102	occstr_nar8898102	xrd_occstr_nar8898102_clean	61ac9195b0319e1e06c9fa5052086f87b6bc38bd1a11e364ce65bcaf8f144683	0	{}	0	{}
occstr_nar8898103	occstr_nar8898103	xrd_occstr_nar8898103_clean	ffa00e23a3e12cbe8dd4ec6272e9af18b7b4bd13a4ebabbe1b63bc24ed75ce7c	0	{}	0	{}
occstr_nar8898104	occstr_nar8898104	xrd_occstr_nar8898104_clean	95b308629eb90f6813570b6f4a9b2543360924873a1ae90a9d81ac33b217b196	0	{}	0	{}
occstr_nar8898105	occstr_nar8898105	xrd_occstr_nar8898105_clean	32b03ae2dfff23e5244237e28b9d273466ce146e4918c94828529d3584b8a48e	0	{}	0	{}
occstr_nar8898106	occstr_nar8898106	xrd_occstr_nar8898106_clean	6990d90cdbfd0c8b29384fceec7fdcdcdf7ccc6efaadb2f7f24210dba1fe92dd	0	{}	0	{}
occstr_nar8898107	occstr_nar8898107	xrd_occstr_nar8898107_clean	024e00cdd0bc03b872de2889bb6e3d757295139b715d38cd7c8e7ef502d28444	0	{}	0	{}
occstr_nar8898108	occstr_nar8898108	xrd_occstr_nar8898108_clean	82bd6e5d7feebc2d477f35fb4eb724b071e68d9fccc5c5805e6deeae13be38fe	0	{}	0	{}
occstr_nar8898109	occstr_nar8898109	xrd_occstr_nar8898109_clean	56f237316a863a36042a6c083187984f8821209bf0944362cad0a118382c2b7f	2	{"Al->Al": 1.0, "Al->Co": -1.0, "Co->Al": -1.0, "Co->Co": 1.0}	2	{"Al->Al": -1.0, "Al->Co": 1.0, "Co->Al": 1.0, "Co->Co": -1.0}
occstr_nar8898114	occstr_nar8898114	xrd_occstr_nar8898114_clean	740d3f5d9dc85377b8a210fc79ce3df3017380ab172ae28c4aa360576a78fde0	0	{}	0	{}
occstr_nar8898115	occstr_nar8898115	xrd_occstr_nar8898115_clean	8f2583144691c2ff59e497a3f9d3bd6f82629cb6c5f2883ffd05a12915c8d7a0	1	{"Ni->Ni": 0.11111111111111116, "Ni->Si": -0.33333333333333326, "Si->Ni": -0.33333333333333326, "Si->Si": 1.0}	2	{"Ni->Ni": -0.33333333333333326, "Ni->Si": 1.0, "Si->Ni": 1.0, "Si->Si": -3.0}
occstr_nar8898117	occstr_nar8898117	xrd_occstr_nar8898117_clean	22975639bea2dc0007566ec5f8cebd07bd10f1be20dbe1d6ab284ea22361f561	0	{}	0	{}
occstr_nar8898118	occstr_nar8898118	xrd_occstr_nar8898118_clean	cbf815c1c94f26870d34edfbbd4e2beb5bed31dda55774de6cd360faa09356f7	0	{}	0	{}
occstr_nar8898119	occstr_nar8898119	xrd_occstr_nar8898119_clean	e509dda6fcacc6450a4083f9ee53888991b960ced99618137e0581655665242f	0	{}	0	{}
occstr_nar8898120	occstr_nar8898120	xrd_occstr_nar8898120_clean	eadb24fb5fce127f626bd462abbd7d76cdd2d92f999c5b676f1d58704002c504	1	{"Fe->Fe": 1.0, "Fe->Ni": -0.33333333333333326, "Ni->Fe": -0.33333333333333326, "Ni->Ni": 0.11111111111111116}	2	{"Fe->Fe": -3.0, "Fe->Ni": 1.0, "Ni->Fe": 1.0, "Ni->Ni": -0.33333333333333326}
occstr_nar8898121	occstr_nar8898121	xrd_occstr_nar8898121_clean	99dadf49454980236fd67c4365f32d9c43e67fc2f981d318c5d2d575ad6da9b5	0	{}	0	{}
occstr_nar8898122	occstr_nar8898122	xrd_occstr_nar8898122_clean	63d93f43e7d3ebb654316ed54f018faa2a24f385e0b08795de3e728a8c0cb51b	2	{"Al->Al": 1.0, "Al->Ni": -1.0, "Ni->Al": -1.0, "Ni->Ni": 1.0}	2	{"Al->Al": -1.0, "Al->Ni": 1.0, "Ni->Al": 1.0, "Ni->Ni": -1.0}
occstr_nar8898123	occstr_nar8898123	xrd_occstr_nar8898123_clean	a2b9ea1a0eb6e25d28cbac423dec3ebbb67748d9c84c865e7f721f02ac4eac05	0	{}	0	{}
occstr_nar8898125	occstr_nar8898125	xrd_occstr_nar8898125_clean	f4e58237e276537ab298c1820b38fe8a3ff7a60dee0e4fcd5a698dcc2c216ccd	2	{"Co->Co": 1.0, "Co->Fe": -1.0, "Fe->Co": -1.0, "Fe->Fe": 1.0}	2	{"Co->Co": -1.0, "Co->Fe": 1.0, "Fe->Co": 1.0, "Fe->Fe": -1.0}
occstr_nar8898126	occstr_nar8898126	xrd_occstr_nar8898126_clean	fff5d30ecc24f382a08c7a7461c463ba2f28596d9961a0f165545c7524c3bab4	1	{"Fe->Fe": 0.11111111111111116, "Fe->Si": -0.33333333333333326, "Si->Fe": -0.33333333333333326, "Si->Si": 1.0}	2	{"Fe->Fe": -0.33333333333333326, "Fe->Si": 1.0, "Si->Fe": 1.0, "Si->Si": -3.0}
occstr_nar8898127	occstr_nar8898127	xrd_occstr_nar8898127_clean	352db7f40277fb52fd31b121781cdfca838490b6ce260224f43c3aea0867460b	0	{}	0	{}
occstr_nar8898129	occstr_nar8898129	xrd_occstr_nar8898129_clean	6bc89ee3b4e5a593bb1e06a1fb547e6cbf515408415c0b8630b2b5414fef2bbf	1	{"Ni->Ni": 1.0, "Ni->Si": -0.5, "Si->Ni": -0.20000000000000018, "Si->Si": 0.09999999999999998}	2	{"Ni->Ni": -2.0, "Ni->Si": 1.0, "Si->Ni": 1.0, "Si->Si": -0.5}
occstr_nar8898131	occstr_nar8898131	xrd_occstr_nar8898131_clean	b2cf1ed8d0d3ab5897fb4f4ae01bb4135cde81ada800d6f63bff2c77fb00c56a	1	{"Al->Al": 1.0, "Al->Ni": -0.33333333333333326, "Ni->Al": -0.33333333333333326, "Ni->Ni": 0.11111111111111116}	2	{"Al->Al": -3.0, "Al->Ni": 1.0, "Ni->Al": 1.0, "Ni->Ni": -0.33333333333333326}
occstr_nar8898132	occstr_nar8898132	xrd_occstr_nar8898132_clean	17f36baf50a12fe623a165e760413e10a7878e5eaeb83180d1fb6c42be1deeeb	2	{"Al->Al": 1.0, "Al->Fe": -1.0, "Fe->Al": -1.0, "Fe->Fe": 1.0}	2	{"Al->Al": -1.0, "Al->Fe": 1.0, "Fe->Al": 1.0, "Fe->Fe": -1.0}
occstr_nar8898133	occstr_nar8898133	xrd_occstr_nar8898133_clean	37d0318db2858fb12a99d92e03116f611a2770d1ecfb9413a44dc7783e03bc55	0	{}	0	{}
occstr_nar8898134	occstr_nar8898134	xrd_occstr_nar8898134_clean	85fc0be495edb5c90654b0771108968ca036b881304cd75296c8279593a736ed	0	{}	0	{}
occstr_nar8898139	occstr_nar8898139	xrd_occstr_nar8898139_clean	28a675308242d7c7083c4ae9158d76b4c8f332a8a4f9525e04449d0748259018	1	{"Mn->Mn": 1.0, "Mn->Ni": -0.33333333333333326, "Ni->Mn": -0.33333333333333326, "Ni->Ni": 0.11111111111111116}	2	{"Mn->Mn": -3.0, "Mn->Ni": 1.0, "Ni->Mn": 1.0, "Ni->Ni": -0.33333333333333326}
occstr_nar8898141	occstr_nar8898141	xrd_occstr_nar8898141_clean	7a604ff09a0840c40c224ecc361bed98c03756233f733a9bbb34b3df17ab0204	0	{}	0	{}
occstr_nar8898142	occstr_nar8898142	xrd_occstr_nar8898142_clean	ff860c33c0364f86d7f61d756f41baef6a95c1d4ba796fec40a57eebba9156a9	0	{}	0	{}
occstr_nar8898143	occstr_nar8898143	xrd_occstr_nar8898143_clean	6aa1826d11846949d5181041afff428b256129ec7993e7105f554ea15d872fe2	0	{}	0	{}
occstr_nar8898144	occstr_nar8898144	xrd_occstr_nar8898144_clean	441661155acf03a4aecb4a901691bf90c7ae0e1781fd910ee6a088e88c477c61	0	{}	0	{}
occstr_nar8898145	occstr_nar8898145	xrd_occstr_nar8898145_clean	5658c281af91c738af8a66cea68090b02d1f18c0d09e830a4fa3431e2b86613a	0	{}	0	{}
occstr_nar8898146	occstr_nar8898146	xrd_occstr_nar8898146_clean	788e4cf6754c1ae69dbd4b50b614fdec774c59e8d9e125c5c9479cf84206f148	0	{}	0	{}
occstr_nar8898147	occstr_nar8898147	xrd_occstr_nar8898147_clean	5c0cba5bfa4d0295d7afb52ebacd7de340c53cb19ace3202e54a87fa0e85a989	0	{}	0	{}
occstr_nar8898148	occstr_nar8898148	xrd_occstr_nar8898148_clean	7f108dc0e6bb27f39f6e7c771732bfed4f74741dfb52956f1d66f35aaa8c61b3	0	{}	0	{}
occstr_nar8898150	occstr_nar8898150	xrd_occstr_nar8898150_clean	44251c6f1485db52b6eb876e4f7ab74c60c38a3237fe8d5d3ac8a3b470681a4d	0	{}	0	{}
occstr_nar8898151	occstr_nar8898151	xrd_occstr_nar8898151_clean	c359b5ae672f7933ae7b7976f9052a48f321e2407787838a7bce5bcf3e47d28e	0	{}	0	{}
occstr_nar8898153	occstr_nar8898153	xrd_occstr_nar8898153_clean	e4c806a89375f769c5d2118987dbb6928e495fc5ed073aa7453e758f9494136e	0	{}	0	{}
occstr_nar8898154	occstr_nar8898154	xrd_occstr_nar8898154_clean	c98d4576d9c039fd60e0e42b5899b346ca13a184275ca5fcadc13e7256409907	0	{}	0	{}
occstr_nar8898156	occstr_nar8898156	xrd_occstr_nar8898156_clean	41ca30d4dd81fa8b09a4eea34ec64753fa7f8584138d3e8636e63a392c385173	0	{}	0	{}
occstr_nar8898157	occstr_nar8898157	xrd_occstr_nar8898157_clean	1838adf934fb66522b775f6343adc4432fa0237c4c8887456da73523e88c794c	0	{}	0	{}
occstr_nar8898158	occstr_nar8898158	xrd_occstr_nar8898158_clean	37bdf1ebfe0675ede0d0c17da90f8220045b1a356195ce35eb74e9178d700d85	0	{}	0	{}
occstr_nar8898159	occstr_nar8898159	xrd_occstr_nar8898159_clean	383b2971c99c4b4d84a426f1c793ebf4d6c855aefd281e6d276f18b79266986e	0	{}	0	{}
occstr_nar8898160	occstr_nar8898160	xrd_occstr_nar8898160_clean	6fd9891680c7fd8fd8445de145a6ded0f24694bd95f6717c747eeeda9fcf6b2e	0	{}	0	{}
occstr_nar8898161	occstr_nar8898161	xrd_occstr_nar8898161_clean	4351a7c0c6a62f7b0f0d65ef5a9909bc999b9332ba9675205b8bb9f43d9ce1d0	0	{}	0	{}
occstr_nar8898163	occstr_nar8898163	xrd_occstr_nar8898163_clean	b15c612c0fa3648763eeb74cd4a44ee02f3c3c8c9d70940cd711df989678a322	0	{}	0	{}
occstr_nar8898164	occstr_nar8898164	xrd_occstr_nar8898164_clean	3aa6be5f4c2c7f2102cf362d605ae88e456dfe67f5a3e780f1b506216198d8af	0	{}	0	{}
occstr_nar8898167	occstr_nar8898167	xrd_occstr_nar8898167_clean	123c41895fd713fe9d6e395a008f191f5a033c42011d3efa863f4319711e7313	0	{}	0	{}
occstr_nar8898168	occstr_nar8898168	xrd_occstr_nar8898168_clean	d3804c68743a16fe543af8f11ad621ee37ad252331e56d5ee94f07a26eff2097	0	{}	0	{}
occstr_nar8898169	occstr_nar8898169	xrd_occstr_nar8898169_clean	c8ede24f594f3ac6f5f9beeb3271626abcd3e8475f7b5accd3b2a8690a2ebf20	0	{}	0	{}
occstr_nar8898172	occstr_nar8898172	xrd_occstr_nar8898172_clean	b2bfbb5eca1564e7df8875f4fa17a671615dc18202975d01e068bc1551489192	0	{}	0	{}
occstr_nar8898173	occstr_nar8898173	xrd_occstr_nar8898173_clean	1372a2f8e3018d6df118ba8d67d43ddd528dc38adede0052a51c6b759cf78809	1	{"Cr->Cr": 0.11111111111111116, "Cr->Ni": -0.33333333333333326, "Ni->Cr": -0.33333333333333326, "Ni->Ni": 1.0}	2	{"Cr->Cr": -0.33333333333333326, "Cr->Ni": 1.0, "Ni->Cr": 1.0, "Ni->Ni": -3.0}
occstr_nar8898175	occstr_nar8898175	xrd_occstr_nar8898175_clean	9623131e5bb3171eca4b38a1c588c8f717d6fe919f3448eee986e276d7c7d128	2	{"Co->Co": 1.0, "Co->Mn": -1.0, "Mn->Co": -1.0, "Mn->Mn": 1.0}	2	{"Co->Co": -1.0, "Co->Mn": 1.0, "Mn->Co": 1.0, "Mn->Mn": -1.0}
occstr_nar8898176	occstr_nar8898176	xrd_occstr_nar8898176_clean	7b05357ded7fba4db90ab88f793be9159c05e8ea3d6b20b40a0ba20b20639693	0	{}	0	{}
occstr_nar8898177	occstr_nar8898177	xrd_occstr_nar8898177_clean	ab0ae8bae9668f0803d951d42d7b89d71b11077ad3a4e185a478a4d0e447edc7	2	{"Co->Co": 1.0, "Co->Cr": -1.0, "Cr->Co": -1.0, "Cr->Cr": 1.0}	2	{"Co->Co": -1.0, "Co->Cr": 1.0, "Cr->Co": 1.0, "Cr->Cr": -1.0}
occstr_nar8898178	occstr_nar8898178	xrd_occstr_nar8898178_clean	e78cbc33cfeab989471e44375b781dbcf7a24bc04118f1ddb874d6e65ae4dd8b	1	{"Cr->Cr": 1.0, "Cr->Fe": -0.33333333333333326, "Fe->Cr": -0.33333333333333326, "Fe->Fe": 0.11111111111111116}	2	{"Cr->Cr": -3.0, "Cr->Fe": 1.0, "Fe->Cr": 1.0, "Fe->Fe": -0.33333333333333326}
occstr_nar8898181	occstr_nar8898181	xrd_occstr_nar8898181_clean	23ec10d73d69235096bba2417b4c01285546c5e3f3a506e298dbf92e8dbb6acc	0	{}	0	{}
occstr_nar8898182	occstr_nar8898182	xrd_occstr_nar8898182_clean	3b68ecc655e37fce4ba68a74ee0dcf51c8fc7cf182f4896ab7e9f57db3bc2a58	0	{}	0	{}
occstr_nar8898183	occstr_nar8898183	xrd_occstr_nar8898183_clean	db6d1e7669250982592fe7ab62cbdab28541aa93e1344e34234fc1f5894fe613	0	{"Fe->Fe": 0.25, "Fe->Ni": -0.125, "Ni->Fe": -0.5, "Ni->Ni": 0.25}	1	{"Ni->Fe": 1.0, "Ni->Ni": -0.5}
occstr_nar8898186	occstr_nar8898186	xrd_occstr_nar8898186_clean	ec11dd80db46e2e09b061540bff5d3030bb63431e3f87b443576b39c8d8c5bf6	0	{"Cr->Cr": 0.25, "Cr->Fe": -0.5, "Fe->Cr": -0.125, "Fe->Fe": 0.25}	1	{"Cr->Cr": -0.5, "Cr->Fe": 1.0}
occstr_nar8898187	occstr_nar8898187	xrd_occstr_nar8898187_clean	28aa866a43db9b0bc52c6cba441da7ef23662122c79e65cfdd80ee8c9c9a5277	0	{}	0	{}
occstr_nar8898188	occstr_nar8898188	xrd_occstr_nar8898188_clean	f0f3b18a82f05fbed61f1263df191b9d812a1cf1e5c4bfb5be4cb9f1d65069df	1	{"Co->Co": 1.0, "Co->Fe": -0.1428571428571428, "Fe->Co": -0.1428571428571428, "Fe->Fe": 0.020408163265306145}	1	{"Co->Co": 1.0, "Co->Fe": -0.1428571428571428, "Fe->Co": -0.1428571428571428, "Fe->Fe": 0.020408163265306145}
occstr_nar8898189	occstr_nar8898189	xrd_occstr_nar8898189_clean	607b7b4610bfa3fdeb21e9d3476f63072965b2da2aedf95e7f241b6a8ad1637c	0	{}	0	{}
occstr_nar8898191	occstr_nar8898191	xrd_occstr_nar8898191_clean	1c5f09a2cbc26bf0d4f08e5d5e310233746657e5adb1ef2aeaaa32f534ecf6b0	0	{}	0	{}
occstr_nar8898192	occstr_nar8898192	xrd_occstr_nar8898192_clean	f9e2853922fc0044dd91c2c75065187c517422697183a383629b2cdceafc74d7	0	{}	0	{}
occstr_nar8898193	occstr_nar8898193	xrd_occstr_nar8898193_clean	d2efa5d98c9b5261ea59c819ba855172d34b3551b2414d696b4bb726450c63da	0	{}	0	{}
occstr_nar8898194	occstr_nar8898194	xrd_occstr_nar8898194_clean	c625e572ef9f27f2c5502bfce419b3867b97834bb183c92a722511018329dcb2	0	{}	0	{}
occstr_nar8898198	occstr_nar8898198	xrd_occstr_nar8898198_clean	5587db0a7d378aacbabfcd563cb6d34f26e7f2361f6f55528caaba2b863f6d71	0	{}	0	{}
occstr_nar8898199	occstr_nar8898199	xrd_occstr_nar8898199_clean	d71fd9bd874d4e04b2f03e6f9a927dc82a20d60cf83a832c8f0c31a3acb58833	1	{"Al->Al": 1.0, "Al->Fe": -0.33333333333333326, "Fe->Al": -0.33333333333333326, "Fe->Fe": 0.11111111111111116}	2	{"Al->Al": -3.0, "Al->Fe": 1.0, "Fe->Al": 1.0, "Fe->Fe": -0.33333333333333326}
occstr_nar8898200	occstr_nar8898200	xrd_occstr_nar8898200_clean	fb00d33f0a145691600e385b7576f974518f10b69500fadb354ca80efe6a0e67	1	{"Co->Co": 1.0, "Co->Ni": -0.33333333333333326, "Ni->Co": -0.33333333333333326, "Ni->Ni": 0.11111111111111116}	2	{"Co->Co": -3.0, "Co->Ni": 1.0, "Ni->Co": 1.0, "Ni->Ni": -0.33333333333333326}
occstr_nar8898201	occstr_nar8898201	xrd_occstr_nar8898201_clean	96117fe3da5d7aab92bd13b8ec796b4d714d3bba1724fce3dcc6e8b09e327715	0	{}	0	{}
occstr_nar8898202	occstr_nar8898202	xrd_occstr_nar8898202_clean	c10a18aa63c9d66d1fda54a944c43d4a31da2346950462e87858e35747c5d7a9	0	{}	0	{}
occstr_nar8898203	occstr_nar8898203	xrd_occstr_nar8898203_clean	07d046fdcc5d9ac02ec9362ac4e2ce8d6803dfa21a82318a24aaf050badd2f24	0	{}	0	{}
occstr_nar8898204	occstr_nar8898204	xrd_occstr_nar8898204_clean	855e866c3b0adaed49d14803a210a6e47a3ef4f4b713bc9a36486317c6ce0fcb	0	{}	0	{}
occstr_nar8898205	occstr_nar8898205	xrd_occstr_nar8898205_clean	fc1c86bda56edfedca0ae87f94e6c2616818e91cb56faf332615b41c9f3bdab9	0	{}	0	{}
occstr_nar8898206	occstr_nar8898206	xrd_occstr_nar8898206_clean	190317b05b6c9b89955d84408a55be75d0170c2f9020cb7bb5ffc07190242e47	0	{}	0	{}
occstr_nar8898207	occstr_nar8898207	xrd_occstr_nar8898207_clean	a91581c74b8e75d832a8d68d4c10cdc061b49f8a84b8a3672c066398314ce434	0	{}	0	{}
occstr_nar8898210	occstr_nar8898210	xrd_occstr_nar8898210_clean	72a2f0a0df4fc465f8a49646dad98ea370d8b5784920938b0e2dcadd3b5a86a1	0	{}	0	{}
occstr_nar8898211	occstr_nar8898211	xrd_occstr_nar8898211_clean	ff750e5f86516212a4a05b2575fb3b337534474912ecbd186da6ebfdc27d5c68	0	{}	0	{}
occstr_nar8898212	occstr_nar8898212	xrd_occstr_nar8898212_clean	b38324dcd1db35ae7458770c14de0071cc4a51c4ab0d3f212d87d081c9bf9071	0	{}	0	{}
occstr_nar8898213	occstr_nar8898213	xrd_occstr_nar8898213_clean	b6e1db02ec9086a67f037c8c4b1c317fe3eb1e0b550382aa5f645cc41e2e7b82	0	{}	0	{}
occstr_nar8898215	occstr_nar8898215	xrd_occstr_nar8898215_clean	1546057c0eea4681e0a76361d8dcde6d88d5d854bc0faf30c2a00b9d3b6eda31	0	{}	0	{}
occstr_nar8898217	occstr_nar8898217	xrd_occstr_nar8898217_clean	2ebfb3f324584a099a3f6bf3523929bfb47995a769c1ea848185d424b10f93df	0	{}	0	{}
occstr_nar8898219	occstr_nar8898219	xrd_occstr_nar8898219_clean	7610d3f3736e7049fa6b2402ffa230e27acc50def4c7b49b3751230de2db19a1	0	{}	0	{}
occstr_nar8898223	occstr_nar8898223	xrd_occstr_nar8898223_clean	17c72201d0f89fc0017c08ab7b5ccfb1b18d34d63a73ec3814f1e25b8ffd9bb9	0	{}	0	{}
occstr_nar8898224	occstr_nar8898224	xrd_occstr_nar8898224_clean	ed22fc80e13cea0e8508b475a6c11388ed6161681c36bb3d77c5d5a93d566adb	0	{}	0	{}
occstr_nar8898226	occstr_nar8898226	xrd_occstr_nar8898226_clean	2036bb4e041f3f37b9574d60d27e014c17c7d94cca0481663e331da061c92772	0	{}	0	{}
occstr_nar8898227	occstr_nar8898227	xrd_occstr_nar8898227_clean	1727179caf01420f2f341d48ddf7272944aac19f213f2e7895a9f0a0b9545cf5	0	{}	0	{}
occstr_nar8898228	occstr_nar8898228	xrd_occstr_nar8898228_clean	2ae084c42360a4f5a1495706f1142c69ea8d07c15eda85692eb45b6416e9a0ba	0	{}	0	{}
occstr_nar8898229	occstr_nar8898229	xrd_occstr_nar8898229_clean	bbafd5f067ea05e2326fedfa200a950aaf7e759ef23a0bd9c7df3fedc250f443	0	{}	0	{}
occstr_nar8898230	occstr_nar8898230	xrd_occstr_nar8898230_clean	421ed6673cb765a35a7c1674fd8c72aa1b5e93dcdf2de4c6039a775e8b03caa5	0	{}	0	{}
occstr_nar8898231	occstr_nar8898231	xrd_occstr_nar8898231_clean	4f909ffca8b7e1f2f21bc2957c490a4f3f1f519b92b3eae0604e2c4989152e09	0	{}	0	{}
occstr_nar8898232	occstr_nar8898232	xrd_occstr_nar8898232_clean	c1726c934612dac5aecf8a5b5bdd211f63bb05259a5520330e69a901302738ac	0	{}	0	{}
occstr_nar8898233	occstr_nar8898233	xrd_occstr_nar8898233_clean	6dfc0424fb3aca022a1a40761a8d2f67f663c5161a4220769d11d47ad6651bad	0	{}	0	{}
occstr_nar8898234	occstr_nar8898234	xrd_occstr_nar8898234_clean	26dafd476d69459db64d8f907e862f3c1f171d54a5e88bdead4e4c128dfcf1e6	0	{}	0	{}
occstr_nar8898235	occstr_nar8898235	xrd_occstr_nar8898235_clean	aa7592441f4b59e028ec4e769634962cd52a0c5cc21b4332bc91c27c29829f22	0	{}	0	{}
occstr_nar8898236	occstr_nar8898236	xrd_occstr_nar8898236_clean	9818cfb41d05a6afd07e76bfb1c546f749cd56e950965eb4020dfd26d362802d	2	{"Al->Al": 1.0, "Al->Co": -0.1428571428571428, "Al->Mn": -0.7142857142857142, "Co->Al": -0.1428571428571428, "Co->Co": 0.1428571428571429, "Co->Mn": -0.1428571428571428, "Mn->Al": -0.7142857142857142, "Mn->Co": -0.1428571428571428, "Mn->Mn": 1.0}	6	{"Al->Al": -3.0, "Al->Co": 1.0, "Al->Mn": 1.0, "Co->Al": 1.0, "Co->Co": -1.0, "Co->Mn": 1.0, "Mn->Al": 1.0, "Mn->Co": 1.0, "Mn->Mn": -3.0}
occstr_nar8898237	occstr_nar8898237	xrd_occstr_nar8898237_clean	4745a030496d5f895ae46ea118776c6ac2683917795466bce16f61d78be998e4	2	{"Co->Co": 0.1428571428571429, "Co->Mn": -0.1428571428571428, "Co->Si": -0.1428571428571428, "Mn->Co": -0.1428571428571428, "Mn->Mn": 1.0, "Mn->Si": -0.7142857142857142, "Si->Co": -0.1428571428571428, "Si->Mn": -0.7142857142857142, "Si->Si": 1.0}	6	{"Co->Co": -1.0, "Co->Mn": 1.0, "Co->Si": 1.0, "Mn->Co": 1.0, "Mn->Mn": -3.0, "Mn->Si": 1.0, "Si->Co": 1.0, "Si->Mn": 1.0, "Si->Si": -3.0}
occstr_nar8898238	occstr_nar8898238	xrd_occstr_nar8898238_clean	538b53d7a1c433b5dfdeb5d15b6511052ee67a3e0a40688ab6d7fcc77ea02703	2	{"Al->Al": 1.0, "Al->Mn": -0.7142857142857142, "Al->Ni": -0.1428571428571428, "Mn->Al": -0.7142857142857142, "Mn->Mn": 1.0, "Mn->Ni": -0.1428571428571428, "Ni->Al": -0.1428571428571428, "Ni->Mn": -0.1428571428571428, "Ni->Ni": 0.1428571428571429}	6	{"Al->Al": -3.0, "Al->Mn": 1.0, "Al->Ni": 1.0, "Mn->Al": 1.0, "Mn->Mn": -3.0, "Mn->Ni": 1.0, "Ni->Al": 1.0, "Ni->Mn": 1.0, "Ni->Ni": -1.0}

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Alloy-XRD-Bench v1.1.2

Alloy-XRD-Bench is a first-stage benchmark toward alloy powder-XRD refinement. HEA-SRO and Gamma-Decomp are complementary local-order and component-decomposition subproblems with separate metrics. A complete joint refinement pipeline is a future objective, not a capability demonstrated by this release.

October 2026 correction

Use the corrected SRO-label overlay for new evaluations. Version 1.1.2 fixes zero-count target handling, while preserving the original observations, state identities, and frozen split membership. A defined shell with zero occurrences of a neighbor species has alpha=1 for that pair; undefined central-species shells remain masked. Historical and corrected target masks are not interchangeable.

The overlay contains 88,019 states (84,019 source structures plus 4,000 fixed-cell counterfactual states), with 669,370 added defined target entries. Independent coordinate-based checks covered 1,819 states. This is arithmetic verification under the declared shell convention, not experimental SRO validation or finite-size convergence.

Downloads

Download the existing v1.1 base archive and its checksum. These legacy files are retained unchanged.
Download the v1.1.2 correction archive or the files in corrections/v1.1.2.
Check SHA256SUMS.txt, then use labels.parquet and revision.json together through the corrected code.

The correction directory includes label-change and legacy-split diagnostics, corrected-result summaries, paired comparisons, a revised manuscript, and a portable release manifest. It does not contain a new collection of XRD spectra. The root base archive and historical individual-file exports retain their old labels; apply the overlay rather than assuming they were silently replaced.

The viewer's labels split is an all-states sidecar, not a training partition. Use the original task manifest for train/validation/test and parent-group membership. The legacy SRO OOD membership remains frozen despite the label fix; it is not revalidated as a newly defined label-shift split.

Usage and links

Set sro_label_revision in the HEA validation configuration to your local correction directory. alloy_xrd_bench.sro_revision.apply_label_revision verifies the base manifest and label hashes, target order, identity fields, and full state coverage before applying changes. It does not overwrite the base manifest.

Evaluation and limitations

Corrected HEA results and paired comparisons are under results/ in the correction directory. The HEA primary metric remains masked parent-macro MAE; RMSE, shell correlations, and the relative SRO score are reported alongside it. The same-learner composition versus composition-plus-peak contrast must be distinguished from the model leaderboard. Parent intervals condition on fitted models and are not estimates of experimental label uncertainty.

Gamma-Decomp retains 10,000 synthetic mixtures and 21,116 windows in the base release. The v1.1.2 code fixes evaluation/public-input handling; a complete corrected Gamma matrix remains pending. Historical Gamma files and scores must not be described as a newly completed corrected evaluation.

The old perturbation renderer confounded width changes with relative integrated peak area. A replacement renderer is implemented, but matched reevaluation remains incomplete. Neither the old negative result nor this upload establishes measured-noise calibration or an experimental identifiability limit.

Experimental SRO research exists. Benchmark-ready powder-XRD observations paired with independently quantified, sample-matched SRO labels are rare among the resources considered here. This is a scoped resource assessment, not a census. The current benchmark does not supply such experimental latent targets. Existing measured patterns support phase/whole-pattern checks. Traditional Rietveld/full-pattern and privileged-information baselines, finite-size and configuration-sampling studies, independent experimental target validation, measured-noise calibration, and diffuse-scattering validation remain open.

Provenance and licenses

The source HEA dataset is DFT dataset for high entropy materials, Kangming Li and Jason Hattrick-Simpers, DOI 10.5281/zenodo.10854500 (CC BY 4.0). New benchmark correction artifacts are CC BY 4.0. Retain the original source attribution and per-source license notices when using the base release.

Legacy experimental files retain their own licenses. The AlCoCrFeNi source is 10.5281/zenodo.4623002; the IN718/AM718R source is 10.17863/CAM.87406. The latter has a documented BY-ND version discrepancy between registry and repository metadata; this correction does not resolve that discrepancy or grant broader rights. No additional raw experimental data are redistributed in the correction package.

Acknowledgments

This work was financially supported by the Advanced Materials-National Science and Technology Major Project (Grant No. 2025ZD0620100), National Natural Science Foundation of China (Grant No. 52401015), and Shanghai Artificial Intelligence Open Source Award Project.

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