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{
"id": "jvasp-10327",
"created_at": "2022-09-04T14:37:20.018661Z",
"updated_at": "2022-09-04T14:37:20.018686Z",
"structure_string": "Ca2 Sn4 O10\n1.0\n3.978215 0.000059 0.000000\n-1.988890 5.458182 0.000000\n0.000000 0.000000 10.834248\nCa Sn O\n2 4 10\ndirect\n0.807202 0.614281 0.750000 Ca\n0.192800 0.385720 0.250000 Ca\n0.131569 0.263039 0.563317 Sn\n0.868433 0.736962 0.436682 Sn\n0.868433 0.736962 0.063318 Sn\n0.131569 0.263039 0.936683 Sn\n0.801430 0.603020 0.250000 O\n0.198572 0.396980 0.750000 O\n0.305897 0.611865 0.053191 O\n0.694106 0.388136 0.946809 O\n0.694106 0.388136 0.553191 O\n0.305897 0.611865 0.446808 O\n-0.047976 -0.095377 0.609429 O\n0.047976 0.095376 0.390571 O\n-0.047976 -0.095377 0.890571 O\n0.047976 0.095376 0.109430 O\n",
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"formula_full": "Ca2 Sn4 O10",
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{
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"created_at": "2022-09-04T14:37:20.128613Z",
"updated_at": "2022-09-04T14:37:20.128630Z",
"structure_string": "Mg2 Cr4 O10\n1.0\n3.642537 -0.000000 0.000000\n-1.821268 4.972640 -0.000000\n0.000000 0.000000 11.128964\nMg Cr O\n2 4 10\ndirect\n0.898705 0.797409 0.750000 Mg\n0.101296 0.202592 0.250000 Mg\n0.210000 0.420001 0.596581 Cr\n0.790001 0.580000 0.403417 Cr\n0.790001 0.580000 0.096583 Cr\n0.210000 0.420001 0.903418 Cr\n0.697285 0.394568 0.250000 O\n0.302716 0.605433 0.750000 O\n0.229995 0.459988 0.077164 O\n0.770008 0.540013 0.922836 O\n0.770008 0.540013 0.577163 O\n0.229995 0.459988 0.422835 O\n0.047374 0.094748 0.629142 O\n0.952626 0.905251 0.370857 O\n0.047374 0.094748 0.870857 O\n0.952626 0.905251 0.129143 O\n",
"nsites": 16,
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],
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"volume": 201.579205244784,
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"formula_full": "Mg2 Cr4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-10710",
"created_at": "2022-09-04T14:37:20.129300Z",
"updated_at": "2022-09-04T14:37:20.129329Z",
"structure_string": "Rb2 Sm4 Cu2 S8\n1.0\n4.039956 0.000000 0.000000\n-2.019978 6.945563 0.000000\n0.000000 -0.000000 13.923292\nRb Sm Cu S\n2 4 2 8\ndirect\n0.892622 0.785243 0.250000 Rb\n0.107378 0.214756 0.750000 Rb\n0.365744 0.731488 0.938115 Sm\n0.634256 0.268511 0.438115 Sm\n0.365744 0.731488 0.561885 Sm\n0.634256 0.268511 0.061885 Sm\n0.836144 0.672288 0.750000 Cu\n0.163856 0.327712 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.572928 0.145854 0.250000 S\n0.427073 0.854145 0.750000 S\n0.261634 0.523268 0.388453 S\n0.738366 0.476732 0.888453 S\n0.738366 0.476732 0.611547 S\n0.261634 0.523268 0.111547 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Rb-S-Sm",
"density": 4.913333591514718,
"density_atomic": 0.04095377701167484,
"volume": 390.6843560592427,
"volume_molar": 14.70472615574199,
"formula_full": "Rb2 Sm4 Cu2 S8",
"formula_reduced": "RbSm2CuS4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 63
},
{
"id": "jvasp-10332",
"created_at": "2022-09-04T14:37:20.190469Z",
"updated_at": "2022-09-04T14:37:20.190492Z",
"structure_string": "Mg2 Mn4 O10\n1.0\n3.654276 -0.000000 0.000000\n-1.827137 4.809533 -0.000000\n0.000000 -0.000000 11.258094\nMg Mn O\n2 4 10\ndirect\n0.911419 0.822836 0.750000 Mg\n0.088582 0.177165 0.250000 Mg\n0.224816 0.449633 0.597185 Mn\n0.775185 0.550367 0.402813 Mn\n0.775185 0.550367 0.097186 Mn\n0.224816 0.449633 0.902814 Mn\n0.691873 0.383746 0.250000 O\n0.308128 0.616254 0.750000 O\n0.227071 0.454140 0.079442 O\n0.772931 0.545860 0.920558 O\n0.772931 0.545860 0.579442 O\n0.227071 0.454140 0.420557 O\n0.053512 0.107022 0.623315 O\n0.946488 0.892977 0.376684 O\n0.053512 0.107022 0.876684 O\n0.946488 0.892977 0.123316 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.594885061626862,
"density_atomic": 0.08086318769438886,
"volume": 197.86506636950512,
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"formula_full": "Mg2 Mn4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 63
},
{
"id": "jvasp-21088",
"created_at": "2022-09-04T14:37:26.899109Z",
"updated_at": "2022-09-04T14:37:26.899118Z",
"structure_string": "Ta2 Ag2 S6\n1.0\n3.391142 0.000000 -0.000000\n-1.695571 7.092860 -0.000000\n-0.000000 0.000000 7.804357\nTa Ag S\n2 2 6\ndirect\n0.262757 0.525515 0.750000 Ta\n0.737243 0.474485 0.250000 Ta\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.673011 0.346021 0.929710 S\n0.326989 0.653979 0.070290 S\n0.326989 0.653979 0.429710 S\n0.673011 0.346021 0.570290 S\n0.897038 0.794077 0.750000 S\n0.102962 0.205923 0.250000 S\n",
"nsites": 10,
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"elements": [
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"density": 6.811579507269319,
"density_atomic": 0.05327157156734687,
"volume": 187.71738294519474,
"volume_molar": 11.30460503194786,
"formula_full": "Ta2 Ag2 S6",
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"formula_anonymous": "ABC3",
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"spacegroup": 63
},
{
"id": "jvasp-49744",
"created_at": "2022-09-04T14:37:20.207882Z",
"updated_at": "2022-09-04T14:37:20.207912Z",
"structure_string": "Mg4 V2 Bi2 O12\n1.0\n5.497783 -0.000000 -0.000000\n-0.000000 6.697579 -3.028040\n0.000000 -0.009086 7.350273\nMg V Bi O\n4 2 2 12\ndirect\n0.750000 0.104102 0.279705 Mg\n0.249999 0.895897 0.720295 Mg\n0.750000 0.720294 0.895896 Mg\n0.249999 0.279704 0.104102 Mg\n0.750000 0.197440 0.802560 V\n0.249999 0.802560 0.197440 V\n0.249999 0.405812 0.594188 Bi\n0.750000 0.594188 0.405812 Bi\n0.000000 0.670770 0.670770 O\n0.500000 0.329229 0.329229 O\n0.509421 0.884582 0.115419 O\n0.009423 0.115419 0.884581 O\n0.490577 0.115419 0.884581 O\n0.249999 0.900453 0.452044 O\n0.750000 0.452043 0.900452 O\n0.249999 0.547955 0.099546 O\n0.000000 0.329229 0.329229 O\n0.750000 0.099548 0.547956 O\n0.990578 0.884582 0.115419 O\n0.500000 0.670770 0.670770 O\n",
"nsites": 20,
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"elements": [
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"V",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-V",
"density": 4.966630795723524,
"density_atomic": 0.07393734817844398,
"volume": 270.4992874741873,
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"formula_full": "Mg4 V2 Bi2 O12",
"formula_reduced": "Mg2VBiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 63
},
{
"id": "jvasp-50323",
"created_at": "2022-09-04T14:37:20.225231Z",
"updated_at": "2022-09-04T14:37:20.225269Z",
"structure_string": "Sm6 Ta2 O14\n1.0\n5.424146 3.720554 0.000000\n-5.424146 3.720554 0.000000\n0.000000 -0.000000 7.623616\nSm Ta O\n6 2 14\ndirect\n0.067014 0.521419 0.250000 Sm\n0.478580 0.932985 0.750000 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.932985 0.478580 0.750000 Sm\n0.521419 0.067014 0.250000 Sm\n0.499999 0.499999 0.000000 Ta\n0.499999 0.499999 0.500000 Ta\n0.817426 0.562030 0.463582 O\n0.437968 0.182573 0.963582 O\n0.437968 0.182573 0.536419 O\n0.817426 0.562030 0.036419 O\n0.424613 0.424613 0.250000 O\n0.575386 0.575386 0.750000 O\n0.562030 0.817426 0.036419 O\n0.182573 0.437968 0.963582 O\n0.562030 0.817426 0.463582 O\n0.845536 0.108148 0.750000 O\n0.108148 0.845536 0.750000 O\n0.154463 0.891851 0.250000 O\n0.182573 0.437968 0.536419 O\n0.891851 0.154463 0.250000 O\n",
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"elements": [
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],
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"density": 8.03037561574942,
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"formula_full": "Sm6 Ta2 O14",
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{
"id": "jvasp-16752",
"created_at": "2022-09-04T14:37:26.887982Z",
"updated_at": "2022-09-04T14:37:26.888010Z",
"structure_string": "Er2 Si4 Ni2\n1.0\n3.953733 0.000000 -0.000000\n0.000000 3.846133 -0.918835\n-0.000000 -0.001147 8.504349\nEr Si Ni\n2 4 2\ndirect\n0.250000 0.894837 0.789677 Er\n0.749999 0.105161 0.210323 Er\n0.250000 0.250299 0.500598 Si\n0.749999 0.749700 0.499403 Si\n0.749999 0.459953 0.919909 Si\n0.250000 0.540046 0.080091 Si\n0.749999 0.323673 0.647349 Ni\n0.250000 0.676325 0.352652 Ni\n",
"nsites": 8,
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],
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"formula_full": "Er2 Si4 Ni2",
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{
"id": "jvasp-17821",
"created_at": "2022-09-04T14:37:26.991982Z",
"updated_at": "2022-09-04T14:37:26.992007Z",
"structure_string": "Li2 Ce2 Sn4\n1.0\n4.376835 -0.000000 -1.076767\n-0.000000 4.545183 -0.000000\n0.066672 0.000000 9.704851\nLi Ce Sn\n2 2 4\ndirect\n0.676784 0.250000 0.353570 Li\n0.323214 0.750000 0.646430 Li\n0.106297 0.750000 0.212594 Ce\n0.893701 0.250000 0.787405 Ce\n0.749618 0.750000 0.499238 Sn\n0.250380 0.250000 0.500761 Sn\n0.545014 0.250000 0.090029 Sn\n0.454984 0.750000 0.909970 Sn\n",
"nsites": 8,
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{
"id": "jvasp-17792",
"created_at": "2022-09-04T14:37:27.155098Z",
"updated_at": "2022-09-04T14:37:27.155114Z",
"structure_string": "Sm2 In4 Rh2\n1.0\n4.359102 0.000000 -0.000000\n-2.179552 5.120385 -0.000000\n-0.000000 -0.000000 8.031444\nSm In Rh\n2 4 2\ndirect\n0.931566 0.863132 0.250000 Sm\n0.068434 0.136869 0.750000 Sm\n0.356418 0.712835 0.549668 In\n0.643583 0.287166 0.450332 In\n0.356418 0.712835 0.950331 In\n0.643583 0.287166 0.049668 In\n0.782739 0.565478 0.750000 Rh\n0.217262 0.434523 0.250000 Rh\n",
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"formula_full": "Sm2 In4 Rh2",
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{
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"created_at": "2022-09-04T14:37:27.318786Z",
"updated_at": "2022-09-04T14:37:27.318814Z",
"structure_string": "Ba2 In4 Pt2\n1.0\n4.538629 0.000000 0.000000\n-2.269314 5.918769 0.000000\n0.000000 0.000000 8.149405\nBa In Pt\n2 4 2\ndirect\n0.946533 0.893063 0.250000 Ba\n0.053469 0.106937 0.750000 Ba\n0.339300 0.678598 0.555622 In\n0.660702 0.321402 0.444379 In\n0.339300 0.678598 0.944379 In\n0.660702 0.321402 0.055622 In\n0.774876 0.549751 0.750000 Pt\n0.225125 0.450249 0.250000 Pt\n",
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"formula_full": "Ba2 In4 Pt2",
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"spacegroup": 63
},
{
"id": "jvasp-14202",
"created_at": "2022-09-04T14:37:27.354174Z",
"updated_at": "2022-09-04T14:37:27.354196Z",
"structure_string": "U2 Fe2 S6\n1.0\n3.732353 -0.000000 -0.000000\n-1.866177 5.398764 0.000000\n0.000000 -0.000000 8.481530\nU Fe S\n2 2 6\ndirect\n0.237053 0.474107 0.750000 U\n0.762945 0.525892 0.250000 U\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.636609 0.273219 0.550820 S\n0.363389 0.726781 0.449180 S\n0.363389 0.726781 0.050820 S\n0.636609 0.273219 0.949180 S\n0.921387 0.842775 0.750000 S\n0.078611 0.157224 0.250000 S\n",
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],
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"density": 7.579999415522743,
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"volume": 170.90361838145603,
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"formula_full": "U2 Fe2 S6",
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"formula_anonymous": "ABC3",
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}
]
}