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{
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"results": [
{
"id": "mp-3933",
"created_at": "2022-09-04T14:41:49.054067Z",
"structure_string": "Mg4 P2 N6\n1.0\n2.846738 -4.891862 0.000000\n2.846738 4.891862 0.000000\n0.000000 0.000000 4.761235\nMg P N\n4 2 6\ndirect\n0.502914 0.829198 0.472268 Mg\n0.829198 0.502914 0.472268 Mg\n0.497086 0.170802 0.972268 Mg\n0.170802 0.497086 0.972268 Mg\n0.161663 0.161663 0.491315 P\n0.838337 0.838337 0.991315 P\n0.890487 0.890487 0.344570 N\n0.109513 0.109513 0.844570 N\n0.443366 0.162451 0.419739 N\n0.556634 0.837549 0.919739 N\n0.162451 0.443366 0.419739 N\n0.837549 0.556634 0.919739 N\n",
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"formula_full": "Mg4 P2 N6",
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"spacegroup": 36
},
{
"id": "mp-1245589",
"created_at": "2022-09-04T14:48:28.531114Z",
"structure_string": "Mg2 Pb1 N2\n1.0\n3.626862 -0.000001 -0.000004\n-1.813433 3.140957 0.000000\n-0.000005 -0.000003 6.565892\nMg Pb N\n2 1 2\ndirect\n0.666668 0.333334 0.138776 Mg\n0.333332 0.666666 0.861224 Mg\n0.000000 0.000000 0.500000 Pb\n0.666665 0.333332 0.797455 N\n0.333335 0.666668 0.202545 N\n",
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"formula_full": "Mg2 Pb1 N2",
"formula_reduced": "Mg2PbN2",
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"updated_at": "2021-11-28T01:39:43.440000Z",
"spacegroup": 164
},
{
"id": "mp-1247051",
"created_at": "2022-09-04T14:45:10.464864Z",
"structure_string": "Mg1 Pb2 N2\n1.0\n3.392341 0.000023 0.000347\n-1.696150 2.936487 -0.000079\n0.000710 0.000164 9.234960\nMg Pb N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666634 0.333256 0.286550 Pb\n0.333366 0.666744 0.713450 Pb\n0.666720 0.333321 0.861821 N\n0.333280 0.666679 0.138179 N\n",
"nsites": 5,
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"elements": [
"Mg",
"Pb",
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],
"chemical_system": "Mg-N-Pb",
"density": 8.424414379625293,
"density_atomic": 0.05435077043481021,
"volume": 91.99501607796225,
"volume_molar": 11.080138720799038,
"formula_full": "Mg1 Pb2 N2",
"formula_reduced": "Mg(PbN)2",
"formula_anonymous": "AB2C2",
"energy": -26.131026310000003,
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"updated_at": "2021-11-28T01:36:50.649000Z",
"spacegroup": 164
},
{
"id": "mp-1246728",
"created_at": "2022-09-04T14:39:14.830397Z",
"structure_string": "Mg4 Pb4 N8\n1.0\n6.168441 0.000000 0.000000\n0.000000 7.098660 0.000000\n0.000000 0.000000 5.730665\nMg Pb N\n4 4 8\ndirect\n0.582932 0.874813 0.002046 Mg\n0.417068 0.125187 0.502046 Mg\n0.917068 0.374813 0.502046 Mg\n0.082932 0.625187 0.002046 Mg\n0.588353 0.375381 0.003337 Pb\n0.411647 0.624619 0.503337 Pb\n0.911647 0.875381 0.503337 Pb\n0.088353 0.124619 0.003337 Pb\n0.588528 0.367488 0.392682 N\n0.411472 0.632512 0.892682 N\n0.911472 0.867488 0.892682 N\n0.088528 0.132512 0.392682 N\n0.574929 0.882792 0.371935 N\n0.425071 0.117208 0.871935 N\n0.925071 0.382792 0.871935 N\n0.074929 0.617208 0.371935 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Pb",
"N"
],
"chemical_system": "Mg-N-Pb",
"density": 6.869425717381741,
"density_atomic": 0.06376218198745515,
"volume": 250.9324414767975,
"volume_molar": 9.444690523898354,
"formula_full": "Mg4 Pb4 N8",
"formula_reduced": "MgPbN2",
"formula_anonymous": "ABC2",
"energy": -89.25676931000001,
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"updated_at": "2021-11-28T01:34:42.538000Z",
"spacegroup": 33
},
{
"id": "mp-1246533",
"created_at": "2022-09-04T14:47:25.287556Z",
"structure_string": "Mg2 Pd1 N2\n1.0\n2.901302 -0.821425 -0.506791\n-2.162026 3.744738 0.000000\n-0.521546 -0.301115 6.735024\nMg Pd N\n2 1 2\ndirect\n0.662019 0.331009 0.162500 Mg\n0.337981 0.668991 0.837500 Mg\n0.000000 0.000000 0.500000 Pd\n0.313739 0.156870 0.813208 N\n0.686261 0.843130 0.186792 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Pd",
"N"
],
"chemical_system": "Mg-N-Pd",
"density": 5.0749196502389795,
"density_atomic": 0.08348260710298934,
"volume": 59.89271506376998,
"volume_molar": 7.213647212251904,
"formula_full": "Mg2 Pd1 N2",
"formula_reduced": "Mg2PdN2",
"formula_anonymous": "AB2C2",
"energy": -27.29181208,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.206000Z",
"spacegroup": 139
},
{
"id": "mp-6137",
"created_at": "2022-09-04T14:46:42.425109Z",
"structure_string": "Mg4 P6 S1 N12\n1.0\n-4.171994 4.171994 4.171994\n4.171994 -4.171994 4.171994\n4.171994 4.171994 -4.171994\nMg P S N\n4 6 1 12\ndirect\n0.342393 0.342393 0.342393 Mg\n0.000000 0.657607 0.000000 Mg\n0.657607 0.000000 0.000000 Mg\n0.000000 0.000000 0.657607 Mg\n0.500000 0.250000 0.750000 P\n0.500000 0.750000 0.250000 P\n0.750000 0.250000 0.500000 P\n0.250000 0.500000 0.750000 P\n0.750000 0.500000 0.250000 P\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 S\n0.000000 0.725330 0.439256 N\n0.274670 0.713926 0.274670 N\n0.286074 0.560744 0.560744 N\n0.560744 0.560744 0.286074 N\n0.560744 0.286074 0.560744 N\n0.725330 0.000000 0.439256 N\n0.439256 0.000000 0.725330 N\n0.725330 0.439256 0.000000 N\n0.274670 0.274670 0.713926 N\n0.713926 0.274670 0.274670 N\n0.000000 0.439256 0.725330 N\n0.439256 0.725330 0.000000 N\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"S",
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],
"chemical_system": "Mg-N-P-S",
"density": 2.7624356579749194,
"density_atomic": 0.0791838874516529,
"volume": 290.46313259175423,
"volume_molar": 7.605260304600382,
"formula_full": "Mg4 P6 S1 N12",
"formula_reduced": "Mg4P6SN12",
"formula_anonymous": "AB4C6D12",
"energy": -167.32635976,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:46.026000Z",
"spacegroup": 217
},
{
"id": "mp-1246143",
"created_at": "2022-09-04T14:43:09.152459Z",
"structure_string": "Rb4 Mg4 N4\n1.0\n10.744728 0.000000 0.000000\n0.000000 3.923039 0.000000\n0.000000 0.000000 6.991870\nRb Mg N\n4 4 4\ndirect\n0.662683 0.250000 0.045040 Rb\n0.162683 0.250000 0.454960 Rb\n0.337317 0.750000 0.954960 Rb\n0.837317 0.750000 0.545040 Rb\n0.538598 0.250000 0.604919 Mg\n0.038598 0.250000 0.895081 Mg\n0.461402 0.750000 0.395081 Mg\n0.961402 0.750000 0.104919 Mg\n0.941942 0.250000 0.170909 N\n0.441942 0.250000 0.329091 N\n0.058058 0.750000 0.829091 N\n0.558058 0.750000 0.670909 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"N"
],
"chemical_system": "Mg-N-Rb",
"density": 2.7896287901031496,
"density_atomic": 0.040716444761746226,
"volume": 294.7212132645284,
"volume_molar": 14.79043859364141,
"formula_full": "Rb4 Mg4 N4",
"formula_reduced": "RbMgN",
"formula_anonymous": "ABC",
"energy": -46.05944874,
"energy_per_atom": -3.838287395,
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"updated_at": "2021-11-28T01:36:02.159000Z",
"spacegroup": 62
},
{
"id": "mp-1245716",
"created_at": "2022-09-04T14:46:53.030342Z",
"structure_string": "Mg4 Re4 N8\n1.0\n5.856065 0.000000 0.000000\n0.000000 6.432687 0.000000\n0.000000 0.000000 5.482125\nMg Re N\n4 4 8\ndirect\n0.575876 0.876825 0.011578 Mg\n0.424124 0.123175 0.511578 Mg\n0.924124 0.376825 0.511578 Mg\n0.075876 0.623175 0.011578 Mg\n0.559042 0.381409 0.003802 Re\n0.440958 0.618591 0.503802 Re\n0.940958 0.881409 0.503802 Re\n0.059042 0.118591 0.003802 Re\n0.597969 0.378062 0.355317 N\n0.402031 0.621938 0.855317 N\n0.902031 0.878062 0.855317 N\n0.097969 0.121938 0.355317 N\n0.621562 0.861866 0.399303 N\n0.378438 0.138134 0.899303 N\n0.878438 0.361866 0.899303 N\n0.121562 0.638134 0.399303 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-N-Re",
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"formula_full": "Mg4 Re4 N8",
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"updated_at": "2021-11-28T01:37:43.803000Z",
"spacegroup": 33
},
{
"id": "mp-1029627",
"created_at": "2022-09-04T14:48:15.145082Z",
"structure_string": "Mg8 Re4 N12\n1.0\n5.161432 2.056108 0.000000\n-5.161432 2.056108 0.000000\n0.000000 1.863397 14.673780\nMg Re N\n8 4 12\ndirect\n0.895991 0.444921 0.153062 Mg\n0.555079 0.104009 0.346938 Mg\n0.104009 0.555079 0.846938 Mg\n0.444921 0.895991 0.653062 Mg\n0.868566 0.663856 0.471777 Mg\n0.336144 0.131434 0.028223 Mg\n0.131434 0.336144 0.528223 Mg\n0.663856 0.868566 0.971777 Mg\n0.235533 0.355103 0.332029 Re\n0.644897 0.764467 0.167971 Re\n0.764467 0.644897 0.667971 Re\n0.355103 0.235533 0.832029 Re\n0.580863 0.419137 0.250000 N\n0.419137 0.580863 0.750000 N\n0.117344 0.547996 0.394074 N\n0.452004 0.882656 0.105926 N\n0.882656 0.452004 0.605926 N\n0.547996 0.117344 0.894074 N\n0.217178 0.339507 0.932312 N\n0.660493 0.782822 0.567688 N\n0.782822 0.660493 0.067688 N\n0.339507 0.217178 0.432312 N\n0.890502 0.109498 0.250000 N\n0.109498 0.890502 0.750000 N\n",
"nsites": 24,
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"elements": [
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"density": 5.903985033023504,
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"formula_full": "Mg8 Re4 N12",
"formula_reduced": "Mg2ReN3",
"formula_anonymous": "AB2C3",
"energy": -176.39324903,
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"updated_at": "2021-11-28T01:38:46.873000Z",
"spacegroup": 15
},
{
"id": "mp-1246331",
"created_at": "2022-09-04T14:43:43.453862Z",
"structure_string": "Mg4 Rh4 N8\n1.0\n5.879751 0.000000 0.000000\n0.000000 6.586661 0.000000\n0.000000 0.000000 5.342868\nMg Rh N\n4 4 8\ndirect\n0.593330 0.873482 0.996993 Mg\n0.406670 0.126518 0.496993 Mg\n0.906670 0.373482 0.496993 Mg\n0.093330 0.626518 0.996993 Mg\n0.582858 0.361241 0.008048 Rh\n0.417142 0.638759 0.508048 Rh\n0.917142 0.861241 0.508048 Rh\n0.082858 0.138759 0.008048 Rh\n0.572939 0.390118 0.369524 N\n0.427061 0.609882 0.869524 N\n0.927061 0.890118 0.869524 N\n0.072939 0.109882 0.369524 N\n0.600724 0.869259 0.395435 N\n0.399276 0.130741 0.895435 N\n0.899276 0.369259 0.895435 N\n0.100724 0.630741 0.395435 N\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.982748744917123,
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"volume": 206.91819974502758,
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"formula_full": "Mg4 Rh4 N8",
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"energy": -103.69883179,
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"spacegroup": 33
},
{
"id": "mp-1247176",
"created_at": "2022-09-04T14:39:37.333962Z",
"structure_string": "Mg8 Ru4 N12\n1.0\n5.527489 -0.645174 -0.130678\n-9.242375 4.788724 0.000000\n-0.192854 -0.372213 14.910870\nMg Ru N\n8 4 12\ndirect\n0.344674 0.898504 0.847360 Mg\n0.655326 0.553831 0.652640 Mg\n0.655326 0.101496 0.152640 Mg\n0.344674 0.446169 0.347361 Mg\n0.517938 0.868797 0.522677 Mg\n0.482062 0.350859 0.977323 Mg\n0.482062 0.131203 0.477323 Mg\n0.517938 0.649141 0.022677 Mg\n0.591116 0.241076 0.667256 Ru\n0.408884 0.649959 0.832744 Ru\n0.408884 0.758924 0.332744 Ru\n0.591116 0.350041 0.167256 Ru\n0.000000 0.575730 0.750000 N\n0.000000 0.424270 0.250000 N\n0.645646 0.106188 0.604214 N\n0.354354 0.460542 0.895786 N\n0.354354 0.893812 0.395786 N\n0.645646 0.539458 0.104214 N\n0.530313 0.206104 0.067597 N\n0.469687 0.675791 0.432403 N\n0.469687 0.793896 0.932403 N\n0.530313 0.324209 0.567597 N\n0.000000 0.883451 0.750000 N\n0.000000 0.116549 0.250000 N\n",
"nsites": 24,
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"density": 4.171994983767716,
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"volume": 305.2021935401733,
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"formula_full": "Mg8 Ru4 N12",
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"spacegroup": 15
},
{
"id": "mp-1246569",
"created_at": "2022-09-04T14:47:21.131768Z",
"structure_string": "Mg4 Ru2 N6\n1.0\n5.874567 0.007082 0.000000\n-2.929872 5.076161 0.000000\n0.000000 0.000000 5.210276\nMg Ru N\n4 2 6\ndirect\n0.328295 0.335737 0.482617 Mg\n0.671705 0.007442 0.482617 Mg\n0.671705 0.664263 0.982617 Mg\n0.328295 0.992558 0.982617 Mg\n0.000000 0.680212 0.487592 Ru\n0.000000 0.319788 0.987592 Ru\n0.312984 0.332534 0.889400 N\n0.687016 0.019552 0.889400 N\n0.687016 0.667466 0.389400 N\n0.312984 0.980448 0.389400 N\n0.000000 0.630637 0.856375 N\n0.000000 0.369363 0.356375 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Ru",
"N"
],
"chemical_system": "Mg-N-Ru",
"density": 4.094749800697784,
"density_atomic": 0.07718042823756173,
"volume": 155.47983179186235,
"volume_molar": 7.802678603264317,
"formula_full": "Mg4 Ru2 N6",
"formula_reduced": "Mg2RuN3",
"formula_anonymous": "AB2C3",
"energy": -80.07290843,
"energy_per_atom": -6.6727423691666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.90690843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.025000Z",
"spacegroup": 36
}
]
}