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{
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"results": [
{
"id": "mp-1232277",
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"structure_string": "Sm6 Mg6 S18\n1.0\n6.855687 0.000000 0.000000\n-3.427843 5.937199 0.000000\n0.000000 0.000000 17.754389\nSm Mg S\n6 6 18\ndirect\n0.000000 0.000000 0.354992 Sm\n0.000000 0.000000 0.645008 Sm\n0.666667 0.333333 0.688325 Sm\n0.666667 0.333333 0.978341 Sm\n0.333333 0.666667 0.021659 Sm\n0.333333 0.666667 0.311675 Sm\n0.000000 0.000000 0.153479 Mg\n0.000000 0.000000 0.846521 Mg\n0.666667 0.333333 0.486812 Mg\n0.666667 0.333333 0.179854 Mg\n0.333333 0.666667 0.820146 Mg\n0.333333 0.666667 0.513188 Mg\n0.983942 0.360558 0.581358 S\n0.016058 0.639442 0.418642 S\n0.639442 0.623384 0.581358 S\n0.360558 0.376616 0.418642 S\n0.376616 0.016058 0.581358 S\n0.623384 0.983942 0.418642 S\n0.650609 0.693891 0.914691 S\n0.682725 0.972775 0.751975 S\n0.306109 0.956717 0.914691 S\n0.027225 0.709949 0.751975 S\n0.043283 0.349391 0.914691 S\n0.290051 0.317275 0.751975 S\n0.317275 0.027225 0.248025 S\n0.349391 0.306109 0.085309 S\n0.972775 0.290051 0.248025 S\n0.693891 0.043283 0.085309 S\n0.709949 0.682725 0.248025 S\n0.956717 0.650609 0.085309 S\n",
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{
"id": "mp-1232095",
"created_at": "2022-09-04T14:42:19.319167Z",
"structure_string": "Sm8 Mg4 S16\n1.0\n3.931495 0.000000 0.000000\n0.000000 12.838827 0.000000\n0.000000 0.000000 13.812450\nSm Mg S\n8 4 16\ndirect\n0.250000 0.120622 0.074478 Sm\n0.750000 0.879378 0.925522 Sm\n0.750000 0.379378 0.574478 Sm\n0.250000 0.620622 0.425522 Sm\n0.250000 0.133999 0.706895 Sm\n0.750000 0.866001 0.293105 Sm\n0.750000 0.366001 0.206895 Sm\n0.250000 0.633999 0.793105 Sm\n0.750000 0.107892 0.459387 Mg\n0.250000 0.892108 0.540613 Mg\n0.250000 0.392108 0.959387 Mg\n0.750000 0.607892 0.040613 Mg\n0.750000 0.003209 0.614302 S\n0.250000 0.996791 0.385698 S\n0.250000 0.496791 0.114302 S\n0.750000 0.503209 0.885698 S\n0.250000 0.025389 0.884756 S\n0.750000 0.974611 0.115244 S\n0.750000 0.474611 0.384756 S\n0.250000 0.525389 0.615244 S\n0.250000 0.228629 0.245982 S\n0.750000 0.771371 0.754018 S\n0.750000 0.271371 0.745982 S\n0.250000 0.728629 0.254018 S\n0.750000 0.267113 0.016280 S\n0.250000 0.732887 0.983720 S\n0.250000 0.232887 0.516280 S\n0.750000 0.767113 0.483720 S\n",
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"formula_full": "Sm8 Mg4 S16",
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"spacegroup": 62
},
{
"id": "mp-1232104",
"created_at": "2022-09-04T14:43:11.275386Z",
"structure_string": "Sm8 Mg4 S16\n1.0\n7.498769 -0.116516 0.677750\n-0.190363 8.712741 1.311240\n0.247720 0.319282 11.821956\nSm Mg S\n8 4 16\ndirect\n0.136499 0.706779 0.657857 Sm\n0.863501 0.293221 0.342143 Sm\n0.248490 0.870830 0.997296 Sm\n0.751510 0.129170 0.002704 Sm\n0.368420 0.552544 0.334200 Sm\n0.631580 0.447456 0.665800 Sm\n0.361200 0.027275 0.346946 Sm\n0.638800 0.972725 0.653054 Sm\n0.139230 0.207057 0.687371 Mg\n0.860770 0.792943 0.312629 Mg\n0.246015 0.392074 0.992717 Mg\n0.753985 0.607926 0.007283 Mg\n0.100978 0.641440 0.886415 S\n0.899022 0.358560 0.113585 S\n0.113887 0.164322 0.894828 S\n0.886113 0.835678 0.105172 S\n0.151314 0.770188 0.393881 S\n0.848686 0.229812 0.606119 S\n0.201450 0.280627 0.376182 S\n0.798550 0.719373 0.623818 S\n0.296767 0.993688 0.608000 S\n0.703233 0.006312 0.392000 S\n0.301159 0.456476 0.603728 S\n0.698841 0.543524 0.396272 S\n0.399946 0.080033 0.119499 S\n0.600054 0.919967 0.880501 S\n0.403012 0.590719 0.105326 S\n0.596988 0.409281 0.894674 S\n",
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"formula_full": "Sm8 Mg4 S16",
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},
{
"id": "mp-1232111",
"created_at": "2022-09-04T14:42:55.635560Z",
"structure_string": "Sm4 Mg2 S8\n1.0\n0.000000 5.689356 5.689356\n5.689356 0.000000 5.689356\n5.689356 5.689356 0.000000\nSm Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.125000 0.625000 0.625000 Sm\n0.625000 0.625000 0.625000 Sm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.378518 0.378518 0.378518 S\n0.864446 0.378518 0.378518 S\n0.378518 0.864446 0.378518 S\n0.378518 0.378518 0.864446 S\n0.871482 0.871482 0.385554 S\n0.871482 0.385554 0.871482 S\n0.385554 0.871482 0.871482 S\n0.871482 0.871482 0.871482 S\n",
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"elements": [
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"density": 4.087249186167162,
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"formula_full": "Sm4 Mg2 S8",
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"spacegroup": 227
},
{
"id": "mp-1232090",
"created_at": "2022-09-04T14:40:57.194132Z",
"structure_string": "Sm16 Mg8 S32\n1.0\n7.727781 0.000000 0.000000\n0.000000 12.919936 0.000000\n0.000000 0.000000 12.949514\nSm Mg S\n16 8 32\ndirect\n0.884815 0.109440 0.684668 Sm\n0.115185 0.890560 0.184668 Sm\n0.884815 0.390560 0.184668 Sm\n0.115185 0.609440 0.684668 Sm\n0.383208 0.127075 0.326114 Sm\n0.616792 0.872925 0.826114 Sm\n0.383208 0.372925 0.826114 Sm\n0.616792 0.627075 0.326114 Sm\n0.630133 0.134243 0.993591 Sm\n0.369867 0.865757 0.493591 Sm\n0.630133 0.365757 0.493591 Sm\n0.369867 0.634243 0.993591 Sm\n0.130018 0.134919 0.992661 Sm\n0.869982 0.865081 0.492661 Sm\n0.130018 0.365081 0.492661 Sm\n0.869982 0.634919 0.992661 Sm\n0.384369 0.111080 0.692452 Mg\n0.615631 0.888920 0.192452 Mg\n0.384369 0.388920 0.192452 Mg\n0.615631 0.611080 0.692452 Mg\n0.879653 0.125802 0.320573 Mg\n0.120347 0.874198 0.820573 Mg\n0.879653 0.374198 0.820573 Mg\n0.120347 0.625802 0.320573 Mg\n0.879984 0.011925 0.878739 S\n0.120016 0.988075 0.378739 S\n0.879984 0.488075 0.378739 S\n0.120016 0.511925 0.878739 S\n0.380198 0.030059 0.129433 S\n0.619802 0.969941 0.629433 S\n0.380198 0.469941 0.629433 S\n0.619802 0.530059 0.129433 S\n0.372381 0.023755 0.868199 S\n0.627619 0.976245 0.368199 S\n0.372381 0.476245 0.368199 S\n0.627619 0.523755 0.868199 S\n0.873611 0.044779 0.138714 S\n0.126389 0.955221 0.638714 S\n0.873611 0.455221 0.638714 S\n0.126389 0.544779 0.138714 S\n0.880445 0.210828 0.497913 S\n0.119555 0.789172 0.997913 S\n0.880445 0.289172 0.997913 S\n0.119555 0.710828 0.497913 S\n0.380939 0.211351 0.522333 S\n0.619061 0.788649 0.022333 S\n0.380939 0.288649 0.022333 S\n0.619061 0.711351 0.522333 S\n0.130661 0.232932 0.774775 S\n0.869339 0.767068 0.274775 S\n0.130661 0.267068 0.274775 S\n0.869339 0.732932 0.774775 S\n0.633136 0.231466 0.776834 S\n0.366864 0.768534 0.276834 S\n0.633136 0.268534 0.276834 S\n0.366864 0.731466 0.776834 S\n",
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},
{
"id": "mp-1232092",
"created_at": "2022-09-04T14:43:14.335100Z",
"structure_string": "Sm4 Mg2 S8\n1.0\n-4.138112 4.138112 4.346874\n4.138112 -4.138112 4.346874\n4.138112 4.138112 -4.346874\nSm Mg S\n4 2 8\ndirect\n0.875000 0.757199 0.382199 Sm\n0.507199 0.125000 0.882199 Sm\n0.375000 0.492801 0.617801 Sm\n0.242801 0.625000 0.117801 Sm\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506476 0.377255 0.265618 S\n0.759142 0.493524 0.870779 S\n0.111637 0.240858 0.734382 S\n0.622745 0.888363 0.129221 S\n0.243524 0.009142 0.370779 S\n0.990858 0.361637 0.234382 S\n0.638363 0.872745 0.629221 S\n0.127255 0.756476 0.765618 S\n",
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{
"id": "mp-1232094",
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"structure_string": "Sm8 Mg4 S16\n1.0\n13.827694 0.000000 0.000000\n0.000000 8.107801 0.000000\n0.000000 0.000000 6.606503\nSm Mg S\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.231133 0.750000 0.998789 Sm\n0.768867 0.250000 0.001211 Sm\n0.268867 0.250000 0.498789 Sm\n0.731133 0.750000 0.501211 Sm\n0.093016 0.250000 0.922926 Mg\n0.906984 0.750000 0.077074 Mg\n0.406984 0.750000 0.422926 Mg\n0.593016 0.250000 0.577074 Mg\n0.167890 0.014280 0.746481 S\n0.832110 0.985720 0.253519 S\n0.332110 0.985720 0.246481 S\n0.667890 0.014280 0.753519 S\n0.667890 0.485720 0.753519 S\n0.332110 0.514280 0.246481 S\n0.832110 0.514280 0.253519 S\n0.167890 0.485720 0.746481 S\n0.067835 0.750000 0.244274 S\n0.932165 0.250000 0.755726 S\n0.432165 0.250000 0.744274 S\n0.567835 0.750000 0.255726 S\n0.092147 0.250000 0.287033 S\n0.907853 0.750000 0.712966 S\n0.407853 0.750000 0.787034 S\n0.592147 0.250000 0.212967 S\n",
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{
"id": "mp-1232244",
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"structure_string": "Sm2 Mg2 S6\n1.0\n5.740499 3.946683 0.000000\n-5.740499 3.946683 0.000000\n0.000000 3.272608 5.986728\nSm Mg S\n2 2 6\ndirect\n0.784378 0.784378 0.257049 Sm\n0.215622 0.215622 0.742951 Sm\n0.339882 0.660118 0.000000 Mg\n0.660118 0.339882 0.000000 Mg\n0.233776 0.926914 0.145613 S\n0.766224 0.073086 0.854387 S\n0.073086 0.766224 0.854387 S\n0.926914 0.233776 0.145613 S\n0.576220 0.576220 0.715760 S\n0.423780 0.423780 0.284240 S\n",
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{
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{
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"created_at": "2022-09-04T14:44:59.341817Z",
"structure_string": "Mg8 Si4 S16\n1.0\n5.959112 0.000000 0.000000\n0.000000 7.477715 0.000000\n0.000000 0.000000 12.805885\nMg Si S\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.492029 0.750000 0.231244 Mg\n0.007971 0.750000 0.731244 Mg\n0.507971 0.250000 0.768756 Mg\n0.992029 0.250000 0.268756 Mg\n0.906819 0.750000 0.411108 Si\n0.593181 0.750000 0.911108 Si\n0.093181 0.250000 0.588892 Si\n0.406819 0.250000 0.088892 Si\n0.262419 0.750000 0.407469 S\n0.237581 0.750000 0.907469 S\n0.737581 0.250000 0.592531 S\n0.762419 0.250000 0.092531 S\n0.761491 0.750000 0.565346 S\n0.738509 0.750000 0.065346 S\n0.238509 0.250000 0.434654 S\n0.261491 0.250000 0.934654 S\n0.753166 0.524378 0.334447 S\n0.746834 0.975622 0.834447 S\n0.246834 0.024378 0.665553 S\n0.253166 0.475622 0.165553 S\n0.246834 0.475622 0.665553 S\n0.253166 0.024378 0.165553 S\n0.753166 0.975622 0.334447 S\n0.746834 0.524378 0.834447 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Si",
"S"
],
"chemical_system": "Mg-S-Si",
"density": 2.385660345589769,
"density_atomic": 0.04906795713293706,
"volume": 570.6371660051217,
"volume_molar": 12.273061916322606,
"formula_full": "Mg8 Si4 S16",
"formula_reduced": "Mg2SiS4",
"formula_anonymous": "AB2C4",
"energy": -140.35148638,
"energy_per_atom": -5.012553085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.30348638,
"band_gap": 2.9691,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.325000Z",
"spacegroup": 62
},
{
"id": "mp-1222134",
"created_at": "2022-09-04T14:40:42.614671Z",
"structure_string": "Mg4 Se3 S1\n1.0\n13.746058 -2.096119 0.000000\n13.746058 2.096119 0.000000\n13.426424 0.000000 3.616487\nMg Se S\n4 3 1\ndirect\n0.001996 0.001996 0.001996 Mg\n0.250251 0.250251 0.250251 Mg\n0.499754 0.499754 0.499754 Mg\n0.747878 0.747878 0.747878 Mg\n0.938568 0.938568 0.938568 Se\n0.187533 0.187533 0.187533 Se\n0.436706 0.436706 0.436706 Se\n0.687314 0.687314 0.687314 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Se",
"S"
],
"chemical_system": "Mg-S-Se",
"density": 2.9175272200898186,
"density_atomic": 0.038386540705057266,
"volume": 208.40638028490108,
"volume_molar": 15.68815696697204,
"formula_full": "Mg4 Se3 S1",
"formula_reduced": "Mg4Se3S",
"formula_anonymous": "AB3C4",
"energy": -33.15125729,
"energy_per_atom": -4.14390716125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.23225729,
"band_gap": 2.6628,
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"is_magnetic": false,
"total_magnetization": 0.0016744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.212000Z",
"spacegroup": 160
},
{
"id": "mp-1222122",
"created_at": "2022-09-04T14:40:14.944692Z",
"structure_string": "Mg2 Se1 S1\n1.0\n-2.923541 -2.923541 0.000000\n0.000000 0.000000 -5.846618\n2.923541 -2.923541 0.000000\nMg Se S\n2 1 1\ndirect\n0.000000 0.012515 0.000000 Mg\n0.500000 0.487485 0.500000 Mg\n0.500000 0.750000 0.000000 Se\n0.000000 0.250000 0.500000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Se",
"S"
],
"chemical_system": "Mg-S-Se",
"density": 2.6523090153864253,
"density_atomic": 0.04002274748067489,
"volume": 99.94316362042392,
"volume_molar": 15.0467949830476,
"formula_full": "Mg2 Se1 S1",
"formula_reduced": "Mg2SeS",
"formula_anonymous": "ABC2",
"energy": -17.093477680000003,
"energy_per_atom": -4.273369420000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.11847768,
"band_gap": 2.767,
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"is_magnetic": false,
"total_magnetization": 0.0001903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.214000Z",
"spacegroup": 115
}
]
}