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{
"id": "jvasp-100138",
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"structure_string": "Mg1 Cu3 Ni1 Se4\n1.0\n5.713491 0.000000 -0.000000\n-0.000000 5.713491 0.000000\n0.000000 -0.000000 5.713491\nMg Cu Ni Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Ni\n0.242102 0.242102 0.242102 Se\n0.757898 0.757898 0.242102 Se\n0.242102 0.757898 0.757898 Se\n0.757898 0.242102 0.757898 Se\n",
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{
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"structure_string": "Mg2 Cr1 W1 O6\n1.0\n5.145280 0.019549 -0.003208\n2.555645 4.465785 -0.004330\n2.569871 1.497902 4.620340\nMg Cr W O\n2 1 1 6\ndirect\n0.288294 0.290794 0.145418 Mg\n0.789422 0.791926 0.642016 Mg\n0.496292 0.498771 0.521455 Cr\n0.994910 0.997403 0.025571 W\n0.370546 0.105410 0.813827 O\n0.611624 0.886058 0.306731 O\n0.102894 0.725516 0.813826 O\n0.722990 0.373045 0.813847 O\n0.208381 0.614132 0.306724 O\n0.883565 0.210871 0.306729 O\n",
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{
"id": "jvasp-9507",
"created_at": "2022-09-04T14:37:09.201854Z",
"updated_at": "2022-09-04T14:37:09.201875Z",
"structure_string": "Mg2 Cr2 Si2 O10\n1.0\n5.079025 -0.263574 0.108584\n-1.522002 5.188497 -0.050330\n-1.461460 -2.239676 6.222057\nMg Cr Si O\n2 2 2 10\ndirect\n0.361443 0.214949 0.786301 Mg\n0.647027 0.774962 0.242985 Mg\n0.004292 0.494912 0.514526 Cr\n0.004237 0.494900 0.014552 Cr\n0.698160 0.818961 0.756996 Si\n0.310371 0.170855 0.272098 Si\n0.697178 0.631888 0.917544 O\n-0.009585 0.854613 0.674254 O\n0.311272 0.357901 0.111530 O\n0.018126 0.135274 0.354844 O\n0.595615 0.290922 0.484534 O\n0.308079 0.868117 0.135190 O\n0.412957 0.698867 0.544501 O\n0.700391 0.121680 0.893904 O\n0.903966 0.554641 0.266705 O\n0.104455 0.435307 0.762407 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.09872134135496798,
"volume": 162.07235214186875,
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"formula_full": "Mg2 Cr2 Si2 O10",
"formula_reduced": "MgCrSiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-49596",
"created_at": "2022-09-04T14:37:28.392958Z",
"updated_at": "2022-09-04T14:37:28.392976Z",
"structure_string": "Mg4 Cr2 Sb2 O12\n1.0\n0.000000 5.132471 0.002029\n7.601631 0.000000 0.000000\n0.000000 -0.049838 -5.330544\nMg Cr Sb O\n4 2 2 12\ndirect\n0.481110 0.750000 0.427265 Mg\n0.518890 0.250000 0.572734 Mg\n0.998742 0.750000 0.959806 Mg\n0.001258 0.250000 0.040193 Mg\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.320544 0.570685 0.682522 O\n0.626076 0.750000 0.069644 O\n0.679456 0.070685 0.317477 O\n0.139430 0.250000 0.427656 O\n0.178994 0.929230 0.187114 O\n0.821005 0.070770 0.812885 O\n0.178994 0.570770 0.187114 O\n0.320544 0.929315 0.682522 O\n0.860569 0.750000 0.572343 O\n0.679456 0.429315 0.317477 O\n0.821005 0.429230 0.812885 O\n0.373924 0.250000 0.930355 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-Mg-O-Sb",
"density": 5.083909183537984,
"density_atomic": 0.09616715764231862,
"volume": 207.97120857400643,
"volume_molar": 6.262159460299928,
"formula_full": "Mg4 Cr2 Sb2 O12",
"formula_reduced": "Mg2CrSbO6",
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"spacegroup": 11
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{
"id": "jvasp-111547",
"created_at": "2022-09-04T14:38:40.384598Z",
"updated_at": "2022-09-04T14:38:40.384619Z",
"structure_string": "Mg2 Cr2 Ga2 S8\n1.0\n6.273519 -0.000001 3.612681\n2.067277 5.933190 3.663547\n-0.011301 0.021943 7.273058\nMg Cr Ga S\n2 2 2 8\ndirect\n0.873862 0.876138 0.876139 Mg\n0.126140 0.123861 0.123861 Mg\n0.500001 0.500000 -0.000000 Cr\n0.500000 -0.000001 0.500000 Cr\n0.500001 0.500000 0.499999 Ga\n0.000001 0.499999 0.500002 Ga\n0.733079 0.740753 0.740753 S\n0.266367 0.252473 0.714794 S\n0.266367 0.714792 0.252474 S\n0.714585 0.259246 0.259247 S\n0.733634 0.285206 0.747526 S\n0.285417 0.740752 0.740753 S\n0.266922 0.259247 0.259247 S\n0.733635 0.747525 0.285207 S\n",
"nsites": 14,
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],
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"density_atomic": 0.05173316718305218,
"volume": 270.6194258407285,
"volume_molar": 11.640773391451777,
"formula_full": "Mg2 Cr2 Ga2 S8",
"formula_reduced": "MgCrGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-119681",
"created_at": "2022-09-04T14:38:50.384651Z",
"updated_at": "2022-09-04T14:38:50.384669Z",
"structure_string": "Mg2 Cr3 Fe1 S8\n1.0\n6.182969 0.005759 3.526157\n2.049907 5.840651 3.513372\n0.000320 0.015071 7.117504\nMg Cr Fe S\n2 3 1 8\ndirect\n0.875287 0.875313 0.875280 Mg\n0.124714 0.124687 0.124718 Mg\n0.500001 0.500001 0.000001 Cr\n0.000001 0.499999 0.499999 Cr\n0.500001 -0.000001 0.499999 Cr\n0.500000 0.499999 0.500001 Fe\n0.737262 0.737299 0.737269 S\n0.268090 0.268122 0.708588 S\n0.268112 0.708579 0.268143 S\n0.708593 0.268101 0.268099 S\n0.731888 0.291421 0.731860 S\n0.291409 0.731898 0.731902 S\n0.262741 0.262701 0.262728 S\n0.731912 0.731875 0.291411 S\n",
"nsites": 14,
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],
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"density": 3.343838424930326,
"density_atomic": 0.054533642819172036,
"volume": 256.7222594394173,
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"formula_full": "Mg2 Cr3 Fe1 S8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-100944",
"created_at": "2022-09-04T14:36:36.871513Z",
"updated_at": "2022-09-04T14:36:36.871521Z",
"structure_string": "Mg1 Cr1 Cu3 Se4\n1.0\n5.753441 -0.000000 0.000000\n0.000000 5.753441 0.000000\n-0.000000 -0.000000 5.753441\nMg Cr Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.243696 0.243696 0.243696 Se\n0.756303 0.756303 0.243696 Se\n0.243696 0.756303 0.756303 Se\n0.756303 0.243696 0.756303 Se\n",
"nsites": 9,
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],
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"density": 5.081244282425145,
"density_atomic": 0.047256278551780086,
"volume": 190.4508834765403,
"volume_molar": 12.743578090689823,
"formula_full": "Mg1 Cr1 Cu3 Se4",
"formula_reduced": "MgCrCu3Se4",
"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "jvasp-111857",
"created_at": "2022-09-04T14:38:42.351178Z",
"updated_at": "2022-09-04T14:38:42.351208Z",
"structure_string": "Mg2 Cr3 Co1 S8\n1.0\n6.173723 -0.001164 3.551589\n2.053188 5.822326 3.551503\n-0.002052 -0.001446 7.122408\nMg Cr Co S\n2 3 1 8\ndirect\n0.874846 0.874849 0.874842 Mg\n0.125162 0.125154 0.125164 Mg\n0.499995 0.500005 0.999998 Cr\n0.999997 0.499996 0.500007 Cr\n0.500008 0.999999 0.499997 Cr\n0.500000 0.500000 0.499994 Co\n0.737287 0.737289 0.737287 S\n0.269652 0.269648 0.707331 S\n0.269649 0.707326 0.269655 S\n0.707329 0.269658 0.269640 S\n0.730336 0.292675 0.730347 S\n0.292674 0.730348 0.730342 S\n0.262717 0.262708 0.262721 S\n0.730353 0.730343 0.292674 S\n",
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],
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"density": 3.3720048977090746,
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"volume": 256.0986268667454,
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"formula_full": "Mg2 Cr3 Co1 S8",
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"formula_anonymous": "AB2C3D8",
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},
{
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"created_at": "2022-09-04T14:37:07.673498Z",
"updated_at": "2022-09-04T14:37:07.673527Z",
"structure_string": "Mg2 Co2 Si2 O10\n1.0\n4.997891 -0.281086 0.146753\n-1.507835 5.174268 -0.047670\n-1.410011 -2.242407 6.058182\nMg Co Si O\n2 2 2 10\ndirect\n0.370271 0.215189 0.772055 Mg\n0.638228 0.774648 0.257045 Mg\n0.004248 0.494919 0.514554 Co\n0.004251 0.494923 0.014554 Co\n0.703536 0.819021 0.760867 Si\n0.304959 0.170819 0.268244 Si\n0.702634 0.632462 0.923986 O\n0.994928 0.851807 0.669019 O\n0.305866 0.357384 0.105122 O\n0.013570 0.138033 0.360088 O\n0.592786 0.289360 0.487845 O\n0.304416 0.865225 0.132074 O\n0.415708 0.700489 0.541266 O\n0.704086 0.124619 0.897036 O\n0.899975 0.555234 0.266335 O\n0.108524 0.434607 0.762773 O\n",
"nsites": 16,
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"formula_full": "Mg2 Co2 Si2 O10",
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},
{
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"created_at": "2022-09-04T14:37:07.743867Z",
"updated_at": "2022-09-04T14:37:07.743900Z",
"structure_string": "Mg2 Co2 Si4 O12\n1.0\n4.889059 -0.122626 0.876046\n1.018935 6.397623 0.527523\n-0.211533 -0.020107 6.496225\nMg Co Si O\n2 2 4 12\ndirect\n0.750001 0.271610 0.728388 Mg\n0.250002 0.728388 0.271612 Mg\n0.250000 0.085166 0.914834 Co\n0.750000 0.914835 0.085165 Co\n0.290220 0.208703 0.394102 Si\n0.209781 0.605897 0.791296 Si\n0.790220 0.394102 0.208704 Si\n0.709782 0.791295 0.605897 Si\n0.642422 0.971000 0.777607 O\n0.857580 0.222391 0.028999 O\n0.631342 0.616953 0.144922 O\n0.868660 0.855077 0.383046 O\n0.368659 0.383044 0.855077 O\n-0.089348 0.585044 0.704572 O\n0.089349 0.414955 0.295426 O\n0.410653 0.704572 0.585045 O\n0.357579 0.028998 0.222393 O\n0.589350 0.295427 0.414954 O\n0.131342 0.144921 0.616953 O\n0.142423 0.777608 0.971000 O\n",
"nsites": 20,
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],
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"formula_full": "Mg2 Co2 Si4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-120738",
"created_at": "2022-09-04T14:38:51.868931Z",
"updated_at": "2022-09-04T14:38:51.868966Z",
"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.788804 -0.000000 0.000000\n0.000000 6.022726 0.000000\n-0.000000 -0.000000 10.174634\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489262 0.750000 0.776644 Co\n0.010738 0.750000 0.276644 Co\n0.510737 0.250000 0.223355 Co\n0.989262 0.250000 0.723355 Co\n0.429936 0.250000 0.904389 Si\n0.070064 0.250000 0.404389 Si\n0.570063 0.750000 0.095610 Si\n0.929936 0.750000 0.595610 Si\n0.280119 0.469114 0.835322 O\n0.219881 0.030886 0.335322 O\n0.280119 0.030886 0.835322 O\n0.219881 0.469114 0.335322 O\n0.719881 0.530887 0.164678 O\n0.780118 0.969114 0.664678 O\n0.224739 0.250000 0.551987 O\n0.231204 0.750000 0.088112 O\n0.775261 0.750000 0.448013 O\n0.724738 0.750000 0.948012 O\n0.768795 0.250000 0.911888 O\n0.731204 0.250000 0.411888 O\n0.780118 0.530887 0.664678 O\n0.268795 0.750000 0.588112 O\n0.275261 0.250000 0.051987 O\n0.719881 0.969114 0.164678 O\n",
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],
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"volume": 293.4532770644925,
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"formula_full": "Mg4 Co4 Si4 O16",
"formula_reduced": "MgCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-49675",
"created_at": "2022-09-04T14:37:16.178274Z",
"updated_at": "2022-09-04T14:37:16.178301Z",
"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n0.000000 5.041459 -0.019794\n7.575420 0.000000 0.000000\n0.000000 -0.047932 -5.274059\nMg Co Sb O\n4 2 2 12\ndirect\n0.478588 0.750000 0.419203 Mg\n0.521413 0.250000 0.580796 Mg\n0.019400 0.750000 0.950798 Mg\n-0.019400 0.250000 0.049202 Mg\n0.500000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.319963 0.573025 0.693051 O\n0.635575 0.750000 0.064658 O\n0.680037 0.073025 0.306949 O\n0.139739 0.250000 0.433138 O\n0.191621 0.926733 0.189502 O\n0.808380 0.073267 0.810498 O\n0.191621 0.573267 0.189502 O\n0.319963 0.926975 0.693051 O\n0.860262 0.750000 0.566862 O\n0.680037 0.426975 0.306949 O\n0.808380 0.426733 0.810498 O\n0.364426 0.250000 0.935341 O\n",
"nsites": 20,
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],
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"volume": 201.42966766743496,
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"formula_full": "Mg4 Co2 Sb2 O12",
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}
]
}