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{
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{
"id": "mp-1026678",
"created_at": "2022-09-04T14:42:03.668339Z",
"structure_string": "Mg14 Si1 C1\n1.0\n6.206072 0.000000 0.000000\n-3.103036 5.374616 0.000000\n0.000000 0.000000 9.826287\nMg Si C\n14 1 1\ndirect\n0.168784 0.834391 0.125000 Mg\n0.162378 0.831188 0.625000 Mg\n0.665609 0.331216 0.125000 Mg\n0.668812 0.337622 0.625000 Mg\n0.665609 0.834391 0.125000 Mg\n0.668812 0.831188 0.625000 Mg\n0.326922 0.173078 0.387299 Mg\n0.326922 0.173078 0.862701 Mg\n0.326922 0.653845 0.387299 Mg\n0.326922 0.653845 0.862701 Mg\n0.846155 0.173078 0.387299 Mg\n0.846155 0.173078 0.862701 Mg\n0.833333 0.666667 0.376196 Mg\n0.833333 0.666667 0.873804 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 C\n",
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{
"id": "mp-8580",
"created_at": "2022-09-04T14:43:58.333181Z",
"structure_string": "Ca1 P2 Rh2\n1.0\n-2.030186 2.030186 4.851499\n2.030186 -2.030186 4.851499\n2.030186 2.030186 -4.851499\nCa P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.616349 0.616349 0.000000 P\n0.383651 0.383651 0.000000 P\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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"volume": 79.9848242197092,
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"formula_full": "Ca1 P2 Rh2",
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"updated_at": "2021-11-28T01:36:10.452000Z",
"spacegroup": 139
},
{
"id": "mp-1022547",
"created_at": "2022-09-04T14:48:03.067156Z",
"structure_string": "K2 Mg12 Fe2\n1.0\n4.977753 0.000000 0.000000\n0.000000 6.727477 0.000000\n0.000000 0.000000 11.207660\nK Mg Fe\n2 12 2\ndirect\n0.500000 0.500000 0.155875 K\n0.500000 0.000000 0.655875 K\n0.000000 0.219536 0.073813 Mg\n0.000000 0.780464 0.073813 Mg\n0.000000 0.500000 0.841826 Mg\n0.500000 0.218738 0.903472 Mg\n0.500000 0.781262 0.903472 Mg\n0.500000 0.500000 0.669206 Mg\n0.000000 0.719536 0.573813 Mg\n0.000000 0.280464 0.573813 Mg\n0.000000 0.000000 0.341826 Mg\n0.500000 0.718738 0.403472 Mg\n0.500000 0.281262 0.403472 Mg\n0.500000 0.000000 0.169206 Mg\n0.000000 0.500000 0.378523 Fe\n0.000000 0.000000 0.878523 Fe\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-K-Mg",
"density": 2.1305263326206183,
"density_atomic": 0.042630406186605685,
"volume": 375.3189667009821,
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"formula_full": "K2 Mg12 Fe2",
"formula_reduced": "KMg6Fe",
"formula_anonymous": "ABC6",
"energy": -32.35891296,
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{
"id": "mp-1228479",
"created_at": "2022-09-04T14:44:22.018781Z",
"structure_string": "Al2 Zn1 Se2 S2\n1.0\n5.523926 0.071640 0.000000\n0.071765 5.491765 0.000000\n2.797846 2.781703 5.340691\nAl Zn Se S\n2 1 2 2\ndirect\n0.504909 0.504909 0.990183 Al\n0.744584 0.244584 0.510832 Al\n0.004176 0.004176 0.991648 Zn\n0.600246 0.624701 0.263224 Se\n0.136530 0.112075 0.263224 Se\n0.866065 0.381318 0.740444 S\n0.393491 0.878238 0.740444 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Zn",
"Se",
"S"
],
"chemical_system": "Al-S-Se-Zn",
"density": 3.4999114625969128,
"density_atomic": 0.043212998288810964,
"volume": 161.98829697527592,
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"formula_full": "Al2 Zn1 Se2 S2",
"formula_reduced": "Al2Zn(SeS)2",
"formula_anonymous": "AB2C2D2",
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"updated_at": "2021-11-28T01:36:33.496000Z",
"spacegroup": 5
},
{
"id": "mp-864957",
"created_at": "2022-09-04T14:40:59.488479Z",
"structure_string": "Mn1 Sb1 Ru2\n1.0\n0.000000 3.120765 3.120765\n3.120765 0.000000 3.120765\n3.120765 3.120765 0.000000\nMn Sb Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Sb",
"Ru"
],
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"density": 10.348787961029458,
"density_atomic": 0.06580316696360304,
"volume": 60.78734785230739,
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"formula_full": "Mn1 Sb1 Ru2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:10.562000Z",
"spacegroup": 225
},
{
"id": "mp-1028164",
"created_at": "2022-09-04T14:41:14.268609Z",
"structure_string": "Ca1 Mg14 Zr1\n1.0\n6.539768 -0.000000 0.000000\n-3.269884 5.663605 0.000000\n0.000000 0.000000 10.310137\nCa Mg Zr\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.172697 0.836348 0.125000 Mg\n0.170604 0.835302 0.625000 Mg\n0.663652 0.327303 0.125000 Mg\n0.664698 0.329396 0.625000 Mg\n0.663652 0.836348 0.125000 Mg\n0.664698 0.835302 0.625000 Mg\n0.334645 0.165355 0.382596 Mg\n0.334645 0.165355 0.867404 Mg\n0.334645 0.669291 0.382596 Mg\n0.334645 0.669291 0.867404 Mg\n0.830709 0.165355 0.382596 Mg\n0.830709 0.165355 0.867404 Mg\n0.833333 0.666667 0.373852 Mg\n0.833333 0.666667 0.876148 Mg\n0.166667 0.333333 0.625000 Zr\n",
"nsites": 16,
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"elements": [
"Ca",
"Mg",
"Zr"
],
"chemical_system": "Ca-Mg-Zr",
"density": 2.0505830985363316,
"density_atomic": 0.041898671044863584,
"volume": 381.8736871837242,
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"formula_full": "Ca1 Mg14 Zr1",
"formula_reduced": "CaMg14Zr",
"formula_anonymous": "ABC14",
"energy": -32.35651042,
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"updated_at": "2021-11-28T01:35:16.481000Z",
"spacegroup": 187
},
{
"id": "mp-1016342",
"created_at": "2022-09-04T14:42:17.243093Z",
"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.190190 0.000000 0.000000\n0.000000 6.954601 0.000000\n0.000000 0.000000 11.657676\nSr Mg Sb\n2 12 2\ndirect\n0.000000 0.500000 0.328415 Sr\n0.000000 0.000000 0.828415 Sr\n0.000000 0.246813 0.078332 Mg\n0.000000 0.753187 0.078332 Mg\n0.000000 0.500000 0.839394 Mg\n0.500000 0.276671 0.925771 Mg\n0.500000 0.723329 0.925771 Mg\n0.500000 0.500000 0.668193 Mg\n0.000000 0.746813 0.578332 Mg\n0.000000 0.253187 0.578332 Mg\n0.000000 0.000000 0.339394 Mg\n0.500000 0.776671 0.425771 Mg\n0.500000 0.223329 0.425771 Mg\n0.500000 0.000000 0.168193 Mg\n0.500000 0.500000 0.155793 Sb\n0.500000 0.000000 0.655793 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Sb-Sr",
"density": 2.8034758590443287,
"density_atomic": 0.03802353818025674,
"volume": 420.7919821703443,
"volume_molar": 15.837928420682646,
"formula_full": "Sr2 Mg12 Sb2",
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"energy": -32.35551619,
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"spacegroup": 38
},
{
"id": "mp-1185236",
"created_at": "2022-09-04T14:43:50.256432Z",
"structure_string": "Li1 Tm1 O3\n1.0\n3.641522 0.000000 0.000000\n0.000000 3.641522 0.000000\n0.000000 0.000000 3.641522\nLi Tm O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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},
{
"id": "mp-1120786",
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"structure_string": "V2 Bi4\n1.0\n1.882883 5.370275 0.000000\n-1.882883 5.370275 0.000000\n0.000000 4.414232 7.190814\nV Bi\n2 4\ndirect\n0.143768 0.143768 0.817069 V\n0.856232 0.856232 0.182931 V\n0.408759 0.408759 0.886280 Bi\n0.591241 0.591241 0.113720 Bi\n0.842192 0.842192 0.549358 Bi\n0.157808 0.157808 0.450642 Bi\n",
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{
"id": "mp-1224842",
"created_at": "2022-09-04T14:39:29.284515Z",
"structure_string": "Ga2 Sn2 Se4\n1.0\n3.913727 0.000000 0.000000\n0.000000 4.571749 0.000000\n0.000000 0.000000 11.296786\nGa Sn Se\n2 2 4\ndirect\n0.000000 0.121723 0.623294 Ga\n0.000000 0.878277 0.123294 Ga\n0.500000 0.341930 0.393346 Sn\n0.500000 0.658070 0.893346 Sn\n0.000000 0.237320 0.843937 Se\n0.000000 0.762680 0.343937 Se\n0.500000 0.243156 0.139423 Se\n0.500000 0.756844 0.639423 Se\n",
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"formula_full": "Ga2 Sn2 Se4",
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{
"id": "mp-1009082",
"created_at": "2022-09-04T14:46:17.410035Z",
"structure_string": "Mg2 Sn2 As4\n1.0\n-3.080649 3.080649 6.026012\n3.080649 -3.080649 6.026012\n3.080649 3.080649 -6.026012\nMg Sn As\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.125601 0.125000 0.500601 As\n0.375000 0.874399 0.999399 As\n0.624399 0.625000 0.499399 As\n0.875000 0.375601 0.000601 As\n",
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"density": 4.251694590361433,
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"volume": 228.75701522710546,
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"formula_full": "Mg2 Sn2 As4",
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"spacegroup": 122
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{
"id": "mp-1028388",
"created_at": "2022-09-04T14:40:28.145281Z",
"structure_string": "Mg14 Ni1 Sn1\n1.0\n6.237881 -0.023322 0.000000\n-3.139138 5.437146 0.000000\n0.000000 0.000000 10.152497\nMg Ni Sn\n14 1 1\ndirect\n0.167853 0.333926 0.625000 Mg\n0.170720 0.835360 0.625000 Mg\n0.672695 0.337404 0.125000 Mg\n0.664974 0.330148 0.625000 Mg\n0.672695 0.835291 0.125000 Mg\n0.664974 0.834825 0.625000 Mg\n0.327619 0.171636 0.361009 Mg\n0.327619 0.171636 0.888991 Mg\n0.327619 0.655984 0.361009 Mg\n0.327619 0.655984 0.888991 Mg\n0.843613 0.171807 0.363060 Mg\n0.843613 0.171807 0.886940 Mg\n0.833029 0.666515 0.378504 Mg\n0.833029 0.666515 0.871496 Mg\n0.162398 0.331199 0.125000 Ni\n0.159929 0.829964 0.125000 Sn\n",
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"volume": 343.59155244228026,
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"formula_full": "Mg14 Ni1 Sn1",
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}
]
}