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{
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{
"id": "mp-1017350",
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"structure_string": "Mg12 Si2 Mo2\n1.0\n5.025351 0.000000 0.000000\n0.000000 5.680184 0.000000\n0.000000 0.000000 10.720735\nMg Si Mo\n12 2 2\ndirect\n0.000000 0.250798 0.422300 Mg\n0.000000 0.749202 0.422300 Mg\n0.500000 0.742535 0.081990 Mg\n0.500000 0.257465 0.081990 Mg\n0.500000 0.000000 0.324123 Mg\n0.500000 0.500000 0.322858 Mg\n0.000000 0.750798 0.922300 Mg\n0.000000 0.249202 0.922300 Mg\n0.500000 0.242535 0.581990 Mg\n0.500000 0.757465 0.581990 Mg\n0.500000 0.500000 0.824123 Mg\n0.500000 0.000000 0.822858 Mg\n0.000000 0.000000 0.169876 Si\n0.000000 0.500000 0.669876 Si\n0.000000 0.500000 0.174559 Mo\n0.000000 0.000000 0.674559 Mo\n",
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"spacegroup": 38
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{
"id": "mp-1017359",
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"structure_string": "Mg12 Si2 Mo2\n1.0\n4.779366 0.000000 0.000000\n0.000000 6.121338 0.000000\n0.000000 0.000000 10.486904\nMg Si Mo\n12 2 2\ndirect\n0.000000 0.260090 0.087630 Mg\n0.000000 0.739910 0.087630 Mg\n0.000000 0.500000 0.833630 Mg\n0.500000 0.245832 0.917438 Mg\n0.500000 0.754168 0.917438 Mg\n0.500000 0.500000 0.666686 Mg\n0.000000 0.760090 0.587630 Mg\n0.000000 0.239910 0.587630 Mg\n0.000000 0.000000 0.333630 Mg\n0.500000 0.745832 0.417438 Mg\n0.500000 0.254168 0.417438 Mg\n0.500000 0.000000 0.166686 Mg\n0.000000 0.500000 0.310727 Si\n0.000000 0.000000 0.810727 Si\n0.500000 0.500000 0.178820 Mo\n0.500000 0.000000 0.678820 Mo\n",
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"spacegroup": 38
},
{
"id": "mp-1021396",
"created_at": "2022-09-04T14:44:04.746181Z",
"structure_string": "Mg12 Sn2 Mo2\n1.0\n5.078563 0.000000 0.000000\n0.000000 5.978722 0.000000\n0.000000 0.000000 10.853331\nMg Sn Mo\n12 2 2\ndirect\n0.500000 0.251518 0.417655 Mg\n0.500000 0.748482 0.417655 Mg\n0.000000 0.736153 0.084633 Mg\n0.000000 0.263847 0.084633 Mg\n0.000000 0.000000 0.334994 Mg\n0.000000 0.500000 0.324157 Mg\n0.500000 0.751518 0.917655 Mg\n0.500000 0.248482 0.917655 Mg\n0.000000 0.236153 0.584633 Mg\n0.000000 0.763847 0.584633 Mg\n0.000000 0.500000 0.834994 Mg\n0.000000 0.000000 0.824157 Mg\n0.500000 0.000000 0.168072 Sn\n0.500000 0.500000 0.668072 Sn\n0.500000 0.500000 0.168198 Mo\n0.500000 0.000000 0.668198 Mo\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.6328545913137824,
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"updated_at": "2021-11-28T01:36:25.446000Z",
"spacegroup": 38
},
{
"id": "mp-1021390",
"created_at": "2022-09-04T14:42:46.488212Z",
"structure_string": "Mg12 Sn2 Mo2\n1.0\n4.956357 0.000000 0.000000\n0.000000 6.261585 0.000000\n0.000000 0.000000 10.654459\nMg Sn Mo\n12 2 2\ndirect\n0.000000 0.261064 0.085981 Mg\n0.000000 0.738936 0.085981 Mg\n0.000000 0.500000 0.833724 Mg\n0.500000 0.254763 0.918767 Mg\n0.500000 0.745237 0.918767 Mg\n0.500000 0.500000 0.665772 Mg\n0.000000 0.761064 0.585981 Mg\n0.000000 0.238936 0.585981 Mg\n0.000000 0.000000 0.333724 Mg\n0.500000 0.754763 0.418767 Mg\n0.500000 0.245237 0.418767 Mg\n0.500000 0.000000 0.165772 Mg\n0.000000 0.500000 0.324863 Sn\n0.000000 0.000000 0.824863 Sn\n0.500000 0.500000 0.166146 Mo\n0.500000 0.000000 0.666146 Mo\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mg12 Sn2 Mo2",
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"spacegroup": 38
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{
"id": "mp-1026425",
"created_at": "2022-09-04T14:44:16.647782Z",
"structure_string": "Mg14 Sn1 Mo1\n1.0\n6.290012 0.047343 0.000000\n-3.104006 5.376295 0.000000\n0.000000 0.000000 10.204716\nMg Sn Mo\n14 1 1\ndirect\n0.166872 0.333436 0.625000 Mg\n0.165818 0.832908 0.625000 Mg\n0.667637 0.334469 0.125000 Mg\n0.666027 0.333785 0.625000 Mg\n0.667637 0.833167 0.125000 Mg\n0.666027 0.832241 0.625000 Mg\n0.330307 0.158374 0.369642 Mg\n0.330307 0.158374 0.880358 Mg\n0.330307 0.671934 0.369642 Mg\n0.330307 0.671934 0.880358 Mg\n0.832484 0.166243 0.378248 Mg\n0.832484 0.166243 0.871752 Mg\n0.842901 0.671451 0.369926 Mg\n0.842901 0.671451 0.880074 Mg\n0.162766 0.331383 0.125000 Sn\n0.165218 0.832608 0.125000 Mo\n",
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"elements": [
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"formula_full": "Mg14 Sn1 Mo1",
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{
"id": "mp-1026403",
"created_at": "2022-09-04T14:41:04.160453Z",
"structure_string": "Mg14 Sn1 Mo1\n1.0\n6.257350 0.000000 0.000000\n-3.128675 5.419024 -0.000000\n-0.000000 -0.000000 10.211744\nMg Sn Mo\n14 1 1\ndirect\n0.166267 0.833133 0.125000 Mg\n0.166516 0.833257 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.666743 0.333484 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.666743 0.833257 0.625000 Mg\n0.328244 0.171756 0.384150 Mg\n0.328244 0.171756 0.865850 Mg\n0.328244 0.656488 0.384150 Mg\n0.328244 0.656488 0.865850 Mg\n0.843512 0.171756 0.384150 Mg\n0.843512 0.171756 0.865850 Mg\n0.833333 0.666667 0.376681 Mg\n0.833333 0.666667 0.873319 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 Mo\n",
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{
"id": "mp-1016296",
"created_at": "2022-09-04T14:39:12.080045Z",
"structure_string": "Sr1 Mg6 Mo1\n1.0\n6.559894 0.000000 0.000000\n0.000000 6.559894 0.000000\n0.000000 0.000000 4.360842\nSr Mg Mo\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.216241 0.783759 0.000000 Mg\n0.783759 0.216241 0.000000 Mg\n0.216241 0.216241 0.000000 Mg\n0.783759 0.783759 0.000000 Mg\n0.000000 0.000000 0.500000 Mo\n",
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{
"id": "mp-1016266",
"created_at": "2022-09-04T14:47:41.022379Z",
"structure_string": "Sr2 Mg12 Mo2\n1.0\n5.155116 0.000000 0.000000\n0.000000 6.573943 0.000000\n0.000000 0.000000 11.349628\nSr Mg Mo\n2 12 2\ndirect\n0.000000 0.500000 0.671144 Sr\n0.000000 0.000000 0.171144 Sr\n0.000000 0.267934 0.914808 Mg\n0.000000 0.732066 0.914808 Mg\n0.000000 0.500000 0.164800 Mg\n0.500000 0.265744 0.076199 Mg\n0.500000 0.734256 0.076199 Mg\n0.500000 0.500000 0.334909 Mg\n0.000000 0.767934 0.414808 Mg\n0.000000 0.232066 0.414808 Mg\n0.000000 0.000000 0.664800 Mg\n0.500000 0.765744 0.576199 Mg\n0.500000 0.234256 0.576199 Mg\n0.500000 0.000000 0.834909 Mg\n0.500000 0.500000 0.847133 Mo\n0.500000 0.000000 0.347133 Mo\n",
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{
"id": "mp-1026559",
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"structure_string": "Sr1 Mg14 Mo1\n1.0\n6.509183 0.000000 -0.000000\n-3.254592 5.637117 -0.000000\n-0.000000 0.000000 10.220464\nSr Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.178488 0.839244 0.125000 Mg\n0.161477 0.830738 0.625000 Mg\n0.660756 0.321512 0.125000 Mg\n0.669262 0.338523 0.625000 Mg\n0.660756 0.839244 0.125000 Mg\n0.669262 0.830738 0.625000 Mg\n0.331830 0.168170 0.395500 Mg\n0.331830 0.168170 0.854500 Mg\n0.331830 0.663661 0.395500 Mg\n0.331830 0.663661 0.854500 Mg\n0.836339 0.168170 0.395500 Mg\n0.836339 0.168170 0.854500 Mg\n0.833333 0.666667 0.366826 Mg\n0.833333 0.666667 0.883174 Mg\n0.166667 0.333333 0.625000 Mo\n",
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{
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"structure_string": "Sr1 Mg14 Mo1\n1.0\n6.501277 0.015354 0.000000\n-3.237342 5.607240 0.000000\n0.000000 0.000000 10.326708\nSr Mg Mo\n1 14 1\ndirect\n0.159700 0.329850 0.125000 Sr\n0.169679 0.334839 0.625000 Mg\n0.163979 0.831989 0.625000 Mg\n0.657073 0.321847 0.125000 Mg\n0.664967 0.337417 0.625000 Mg\n0.657073 0.835225 0.125000 Mg\n0.664967 0.827550 0.625000 Mg\n0.334013 0.153220 0.378028 Mg\n0.334013 0.153220 0.871972 Mg\n0.334013 0.680794 0.378028 Mg\n0.334013 0.680794 0.871972 Mg\n0.824191 0.162096 0.390910 Mg\n0.824191 0.162096 0.859090 Mg\n0.846343 0.673172 0.359243 Mg\n0.846343 0.673172 0.890757 Mg\n0.185440 0.842719 0.125000 Mo\n",
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{
"id": "mp-1247091",
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"structure_string": "Mg2 Sc1 Mo3 S8\n1.0\n6.448817 -0.051746 3.639800\n2.101088 6.096981 3.639313\n-0.072304 -0.051710 7.404835\nMg Sc Mo S\n2 1 3 8\ndirect\n0.876249 0.876262 0.876235 Mg\n0.123777 0.123769 0.123748 Mg\n0.499854 0.499903 0.500182 Sc\n0.500021 0.499997 0.999984 Mo\n0.000009 0.500012 0.499981 Mo\n0.500029 0.000000 0.499974 Mo\n0.738618 0.738602 0.738587 S\n0.255223 0.255219 0.722620 S\n0.255225 0.722626 0.255195 S\n0.722626 0.255232 0.255204 S\n0.744776 0.277411 0.744743 S\n0.277395 0.744786 0.744771 S\n0.261413 0.261405 0.261388 S\n0.744790 0.744771 0.277389 S\n",
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{
"id": "mp-1247027",
"created_at": "2022-09-04T14:43:02.588462Z",
"structure_string": "Mg2 Sc3 Mo1 S8\n1.0\n6.542135 -0.000096 3.777192\n2.180670 6.096285 3.777102\n-0.000010 -0.000115 7.554403\nMg Sc Mo S\n2 3 1 8\ndirect\n0.874639 0.876067 0.874657 Mg\n0.125389 0.123860 0.125371 Mg\n0.499973 0.500072 0.499983 Sc\n0.499956 0.500005 -0.000006 Sc\n0.000009 0.499994 0.499989 Sc\n0.500013 0.000000 0.500009 Mo\n0.738326 0.748636 0.738327 S\n0.261691 0.251360 0.725284 S\n0.258186 0.725448 0.258182 S\n0.725285 0.251366 0.261673 S\n0.741804 0.274562 0.741797 S\n0.274702 0.748645 0.738331 S\n0.261683 0.251332 0.261696 S\n0.738347 0.748648 0.274708 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Sc",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Sc",
"density": 2.9537462252317184,
"density_atomic": 0.04646626667343994,
"volume": 301.29384179690044,
"volume_molar": 12.96024232444361,
"formula_full": "Mg2 Sc3 Mo1 S8",
"formula_reduced": "Mg2Sc3MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -90.93985817,
"energy_per_atom": -6.495704154999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.91585817,
"band_gap": 0.4270999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.165000Z",
"spacegroup": 166
}
]
}