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{
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{
"id": "mp-1185983",
"created_at": "2022-09-04T14:45:57.986944Z",
"structure_string": "Mg1 Ta3\n1.0\n-2.139876 2.139876 4.053515\n2.139876 -2.139876 4.053515\n2.139876 2.139876 -4.053515\nMg Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ta\n0.750000 0.250000 0.500000 Ta\n0.250000 0.750000 0.500000 Ta\n",
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"spacegroup": 139
},
{
"id": "mp-1185977",
"created_at": "2022-09-04T14:42:11.560998Z",
"structure_string": "Mg1 Ta3\n1.0\n0.000000 3.334500 3.334500\n3.334500 0.000000 3.334500\n3.334500 3.334500 0.000000\nMg Ta\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ta\n0.500000 0.500000 0.500000 Ta\n0.750000 0.750000 0.750000 Ta\n",
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"updated_at": "2021-11-28T01:35:39.223000Z",
"spacegroup": 225
},
{
"id": "mp-1185640",
"created_at": "2022-09-04T14:42:21.234821Z",
"structure_string": "Mg149 Ta1\n1.0\n13.805196 -7.970437 -0.000000\n0.000000 15.940875 0.000000\n-0.000000 -0.000000 15.623785\nMg Ta\n149 1\ndirect\n0.805528 -0.000047 -0.000000 Mg\n0.194425 -0.000047 -0.000000 Mg\n0.397974 0.000365 -0.000000 Mg\n0.602392 0.000366 -0.000000 Mg\n0.000047 0.194472 -0.000000 Mg\n0.194425 0.194472 -0.000000 Mg\n0.599764 0.199528 -0.000000 Mg\n0.799952 0.200048 -0.000000 Mg\n0.400095 0.200048 -0.000000 Mg\n0.999635 0.397608 -0.000000 Mg\n0.397974 0.397609 -0.000000 Mg\n0.199653 0.399307 -0.000000 Mg\n0.599764 0.400235 -0.000000 Mg\n0.800472 0.400235 -0.000000 Mg\n0.400112 0.599887 -0.000000 Mg\n0.199775 0.599888 -0.000000 Mg\n0.799952 0.599905 -0.000000 Mg\n0.602392 0.602026 -0.000000 Mg\n0.999635 0.602026 -0.000000 Mg\n0.400112 0.800224 -0.000000 Mg\n0.600693 0.800347 -0.000000 Mg\n0.199653 0.800347 -0.000000 Mg\n0.805528 0.805575 -0.000000 Mg\n0.000047 0.805575 -0.000000 Mg\n0.064937 0.129875 0.160791 Mg\n0.064937 0.935063 0.160791 Mg\n0.870126 0.935063 0.160791 Mg\n0.267284 0.133643 0.165731 Mg\n0.866357 0.133643 0.165731 Mg\n0.866357 0.732715 0.165731 Mg\n0.066720 0.533360 0.166291 Mg\n0.466640 0.533360 0.166291 Mg\n0.466640 0.933280 0.166291 Mg\n0.067169 0.333198 0.166276 Mg\n0.266031 0.333199 0.166276 Mg\n0.067169 0.733970 0.166276 Mg\n0.666802 0.733970 0.166276 Mg\n0.666802 0.932832 0.166276 Mg\n0.266031 0.932832 0.166276 Mg\n0.666667 0.333333 0.166139 Mg\n0.666865 0.133370 0.166648 Mg\n0.466505 0.133370 0.166648 Mg\n0.466505 0.333135 0.166648 Mg\n0.866630 0.333136 0.166648 Mg\n0.866630 0.533495 0.166648 Mg\n0.666865 0.533495 0.166648 Mg\n0.266789 0.533579 0.166537 Mg\n0.466421 0.733211 0.166537 Mg\n0.266789 0.733211 0.166537 Mg\n0.000308 0.199469 0.331489 Mg\n0.199161 0.199470 0.331489 Mg\n0.000308 0.800839 0.331489 Mg\n0.800531 0.800839 0.331489 Mg\n0.800531 0.999691 0.331489 Mg\n0.199161 0.999691 0.331489 Mg\n0.399597 0.999919 0.332865 Mg\n0.600322 0.999919 0.332865 Mg\n0.000081 0.399678 0.332865 Mg\n0.399597 0.399678 0.332865 Mg\n0.000081 0.600403 0.332865 Mg\n0.600322 0.600403 0.332865 Mg\n0.599839 0.199680 0.333010 Mg\n0.800320 0.400161 0.333010 Mg\n0.599839 0.400161 0.333010 Mg\n-0.000000 0.000000 0.333858 Mg\n0.399867 0.199933 0.333446 Mg\n0.800067 0.199933 0.333446 Mg\n0.800067 0.600133 0.333446 Mg\n0.200132 0.400263 0.333575 Mg\n0.599737 0.799868 0.333575 Mg\n0.200132 0.799868 0.333575 Mg\n0.199870 0.599935 0.333231 Mg\n0.400066 0.599935 0.333231 Mg\n0.400066 0.800130 0.333231 Mg\n0.266120 0.133061 0.500000 Mg\n0.866939 0.133061 0.500000 Mg\n0.066628 0.133256 0.500000 Mg\n0.667091 0.133887 0.500000 Mg\n0.466796 0.133888 0.500000 Mg\n0.266407 0.332672 0.500000 Mg\n0.066263 0.332672 0.500000 Mg\n0.866112 0.332908 0.500000 Mg\n0.466796 0.332909 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266358 0.532715 0.500000 Mg\n0.467369 0.532631 0.500000 Mg\n0.065263 0.532631 0.500000 Mg\n0.667091 0.533204 0.500000 Mg\n0.866112 0.533204 0.500000 Mg\n0.066263 0.733592 0.500000 Mg\n0.667329 0.733593 0.500000 Mg\n0.266358 0.733641 0.500000 Mg\n0.467285 0.733642 0.500000 Mg\n0.866939 0.733879 0.500000 Mg\n0.866744 0.933372 0.500000 Mg\n0.066628 0.933372 0.500000 Mg\n0.266407 0.933737 0.500000 Mg\n0.667329 0.933737 0.500000 Mg\n0.467369 0.934737 0.500000 Mg\n0.199870 0.599935 0.666769 Mg\n0.400066 0.599935 0.666769 Mg\n0.400066 0.800130 0.666769 Mg\n0.200132 0.400263 0.666425 Mg\n0.599737 0.799868 0.666425 Mg\n0.200132 0.799868 0.666425 Mg\n0.399867 0.199933 0.666554 Mg\n0.800067 0.199933 0.666554 Mg\n0.800067 0.600133 0.666554 Mg\n-0.000000 0.000000 0.666142 Mg\n0.599839 0.199680 0.666991 Mg\n0.800320 0.400161 0.666991 Mg\n0.599839 0.400161 0.666991 Mg\n0.399597 0.999919 0.667134 Mg\n0.600322 0.999919 0.667134 Mg\n0.000081 0.399678 0.667134 Mg\n0.399597 0.399678 0.667134 Mg\n0.000081 0.600403 0.667134 Mg\n0.600322 0.600403 0.667134 Mg\n0.000308 0.199469 0.668511 Mg\n0.199161 0.199470 0.668511 Mg\n0.000308 0.800839 0.668511 Mg\n0.800531 0.800839 0.668511 Mg\n0.800531 0.999691 0.668511 Mg\n0.199161 0.999691 0.668511 Mg\n0.266789 0.533579 0.833463 Mg\n0.466421 0.733211 0.833463 Mg\n0.266789 0.733211 0.833463 Mg\n0.666865 0.133370 0.833352 Mg\n0.466505 0.133370 0.833352 Mg\n0.466505 0.333135 0.833352 Mg\n0.866630 0.333136 0.833352 Mg\n0.866630 0.533495 0.833352 Mg\n0.666865 0.533495 0.833352 Mg\n0.666667 0.333333 0.833862 Mg\n0.067169 0.333198 0.833724 Mg\n0.266031 0.333199 0.833724 Mg\n0.067169 0.733970 0.833724 Mg\n0.666802 0.733970 0.833724 Mg\n0.666802 0.932832 0.833724 Mg\n0.266031 0.932832 0.833724 Mg\n0.066720 0.533360 0.833709 Mg\n0.466640 0.533360 0.833709 Mg\n0.466640 0.933280 0.833709 Mg\n0.267284 0.133643 0.834269 Mg\n0.866357 0.133643 0.834269 Mg\n0.866357 0.732715 0.834269 Mg\n0.064937 0.129875 0.839209 Mg\n0.064937 0.935063 0.839209 Mg\n0.870126 0.935063 0.839209 Mg\n-0.000000 0.000000 -0.000000 Ta\n",
"nsites": 150,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Ta",
"density": 1.8363907576627543,
"density_atomic": 0.04362648989402922,
"volume": 3438.277990375962,
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"formula_full": "Mg149 Ta1",
"formula_reduced": "Mg149Ta",
"formula_anonymous": "AB149",
"energy": -252.31302837,
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"updated_at": "2021-11-28T01:35:42.172000Z",
"spacegroup": 187
},
{
"id": "mp-1221971",
"created_at": "2022-09-04T14:41:25.871781Z",
"structure_string": "Mg1 Zn3 S4\n1.0\n3.900358 0.000000 0.000000\n0.000000 6.369291 0.000000\n0.000000 0.001118 6.758698\nMg Zn S\n1 3 4\ndirect\n0.000000 0.501070 0.332964 Mg\n0.500000 0.499768 0.833529 Zn\n0.500000 0.999094 0.164702 Zn\n0.000000 0.999313 0.668751 Zn\n0.000000 0.114118 0.333857 S\n0.500000 0.125915 0.832976 S\n0.500000 0.629797 0.157772 S\n0.000000 0.626925 0.675449 S\n",
"nsites": 8,
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"elements": [
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"Zn",
"S"
],
"chemical_system": "Mg-S-Zn",
"density": 3.4495068279486407,
"density_atomic": 0.047646541612575206,
"volume": 167.903057163095,
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"formula_full": "Mg1 Zn3 S4",
"formula_reduced": "MgZn3S4",
"formula_anonymous": "AB3C4",
"energy": -31.55334813,
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"updated_at": "2021-11-28T01:35:19.159000Z",
"spacegroup": 6
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{
"id": "mp-1221929",
"created_at": "2022-09-04T14:45:55.223051Z",
"structure_string": "Mg1 Zn1 S2\n1.0\n3.941292 0.000000 0.000000\n0.000000 3.941292 0.000000\n0.000000 0.000000 5.568067\nMg Zn S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.238296 S\n0.500000 0.000000 0.761704 S\n",
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"formula_full": "Mg1 Zn1 S2",
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"updated_at": "2021-11-28T01:37:16.134000Z",
"spacegroup": 115
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{
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"structure_string": "Mg1 Zn3 S4\n1.0\n1.817009 6.015605 0.000000\n-1.817009 6.015605 0.000000\n0.000000 1.090408 6.191406\nMg Zn S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.249313 0.249313 0.251010 Zn\n0.500000 0.500000 0.500000 Zn\n0.750687 0.750687 0.748990 Zn\n0.873958 0.873958 0.379995 S\n0.126042 0.126042 0.620005 S\n0.372156 0.372156 0.872244 S\n0.627844 0.627844 0.127756 S\n",
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"volume": 135.34919261550144,
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"formula_full": "Mg1 Zn3 S4",
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"spacegroup": 12
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{
"id": "mp-1120718",
"created_at": "2022-09-04T14:45:12.606146Z",
"structure_string": "Mg1 Zn3 S4\n1.0\n5.509672 0.000000 0.000000\n0.000000 5.509672 0.000000\n0.000000 0.000000 5.509672\nMg Zn S\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.756027 0.756027 0.243973 S\n0.756027 0.243973 0.756027 S\n0.243973 0.756027 0.756027 S\n0.243973 0.243973 0.243973 S\n",
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"volume": 167.25427843992824,
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"formula_full": "Mg1 Zn3 S4",
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"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:36:57.051000Z",
"spacegroup": 215
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{
"id": "mp-1232238",
"created_at": "2022-09-04T14:47:06.094412Z",
"structure_string": "Yb2 Mg2 S6\n1.0\n7.113169 -2.993157 0.000000\n7.113169 2.993157 0.000000\n5.853676 0.000000 5.028980\nYb Mg S\n2 2 6\ndirect\n0.370627 0.370627 0.370627 Yb\n0.629373 0.629373 0.629373 Yb\n0.165835 0.165835 0.165835 Mg\n0.834165 0.834165 0.834165 Mg\n0.068250 0.588564 0.115563 S\n0.931750 0.411436 0.884437 S\n0.588564 0.115563 0.068250 S\n0.411436 0.884437 0.931750 S\n0.115563 0.068250 0.588564 S\n0.884437 0.931750 0.411436 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Mg-S-Yb",
"density": 4.5524360554660666,
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"volume": 214.14233244396954,
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"formula_reduced": "YbMgS3",
"formula_anonymous": "ABC3",
"energy": -44.05006483,
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"spacegroup": 148
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{
"id": "mp-1100853",
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"structure_string": "Yb4 Mg2 S8\n1.0\n-3.974883 3.974883 4.624695\n3.974883 -3.974883 4.624695\n3.974883 3.974883 -4.624695\nYb Mg S\n4 2 8\ndirect\n0.255404 0.625000 0.130404 Yb\n0.375000 0.505404 0.630404 Yb\n0.494596 0.125000 0.869596 Yb\n0.875000 0.744596 0.369596 Yb\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.156999 0.771360 0.796563 S\n0.110435 0.224797 0.703437 S\n0.593001 0.889565 0.114361 S\n0.228640 0.025203 0.385639 S\n0.521360 0.406999 0.296563 S\n0.775203 0.478640 0.885639 S\n0.639565 0.843001 0.614361 S\n0.974797 0.360435 0.203437 S\n",
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"volume": 292.27507935051284,
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"formula_full": "Yb4 Mg2 S8",
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"spacegroup": 122
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{
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"spacegroup": 62
},
{
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"density": 4.683105030133872,
"density_atomic": 0.03959053512329099,
"volume": 353.61987294190027,
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"formula_full": "Yb4 Mg2 S8",
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"updated_at": "2021-11-28T01:34:37.242000Z",
"spacegroup": 227
},
{
"id": "mp-1232165",
"created_at": "2022-09-04T14:40:57.337453Z",
"structure_string": "Yb4 Mg4 S12\n1.0\n7.067242 0.000000 -2.298386\n0.000000 11.654835 0.000000\n-0.918883 0.000000 6.595727\nYb Mg S\n4 4 12\ndirect\n0.097344 0.000000 0.279720 Yb\n0.902656 0.000000 0.720280 Yb\n0.597344 0.500000 0.279720 Yb\n0.402656 0.500000 0.720280 Yb\n0.000000 0.365841 0.000000 Mg\n0.000000 0.634159 0.000000 Mg\n0.500000 0.865841 0.000000 Mg\n0.500000 0.134159 0.000000 Mg\n0.278562 0.206946 0.156105 S\n0.721438 0.793054 0.843895 S\n0.721438 0.206946 0.843895 S\n0.278562 0.793054 0.156105 S\n0.778562 0.706946 0.156105 S\n0.221438 0.293054 0.843895 S\n0.221438 0.706946 0.843895 S\n0.778562 0.293054 0.156105 S\n0.270296 0.000000 0.715489 S\n0.729704 0.000000 0.284511 S\n0.770296 0.500000 0.715489 S\n0.229704 0.500000 0.284511 S\n",
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"formula_full": "Yb4 Mg4 S12",
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"updated_at": "2021-11-28T01:35:00.904000Z",
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}
]
}