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"results": [
{
"id": "mp-1218180",
"created_at": "2022-09-04T14:40:41.774940Z",
"structure_string": "Sr1 Nd2 Fe2 O7\n1.0\n-1.963881 1.963881 10.198034\n1.963881 -1.963881 10.198034\n1.963881 1.963881 -10.198034\nSr Nd Fe O\n1 2 2 7\ndirect\n0.684744 0.684744 0.000000 Sr\n0.508495 0.508495 0.000000 Nd\n0.319661 0.319661 0.000000 Nd\n0.902796 0.902796 0.000000 Fe\n0.101463 0.101463 0.000000 Fe\n0.898580 0.398580 0.500000 O\n0.398580 0.898580 0.500000 O\n0.091076 0.591076 0.500000 O\n0.591076 0.091076 0.500000 O\n0.800716 0.800716 0.000000 O\n0.203455 0.203455 0.000000 O\n0.999359 0.999359 0.000000 O\n",
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"formula_full": "Sr1 Nd2 Fe2 O7",
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"spacegroup": 107
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{
"id": "mp-1519522",
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"structure_string": "Sr2 Nd1 Fe1 O6\n1.0\n0.000000 -4.152573 -4.152573\n4.152573 0.000000 -4.152573\n4.152573 -4.152573 0.000000\nSr Nd Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 -0.000000 Fe\n0.773165 0.226835 0.226835 O\n0.226835 0.773165 0.773165 O\n0.773165 0.226835 0.773165 O\n0.226835 0.773165 0.226835 O\n0.773165 0.773165 0.226835 O\n0.226835 0.226835 0.773165 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Fe-Nd-O-Sr",
"density": 5.464951048110481,
"density_atomic": 0.06982616282069612,
"volume": 143.21279583526035,
"volume_molar": 8.624476151530798,
"formula_full": "Sr2 Nd1 Fe1 O6",
"formula_reduced": "Sr2NdFeO6",
"formula_anonymous": "ABC2D6",
"energy": -72.14488814,
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"updated_at": "2021-11-28T01:34:58.564000Z",
"spacegroup": 225
},
{
"id": "mp-1218098",
"created_at": "2022-09-04T14:46:10.596126Z",
"structure_string": "Sr1 Nd1 Fe1 O4\n1.0\n-1.951689 1.951689 6.283324\n1.951689 -1.951689 6.283324\n1.951689 1.951689 -6.283324\nSr Nd Fe O\n1 1 1 4\ndirect\n0.645127 0.645127 0.000000 Sr\n0.361203 0.361203 0.000000 Nd\n0.004836 0.004836 0.000000 Fe\n0.833490 0.833490 0.000000 O\n0.172847 0.172847 0.000000 O\n0.991248 0.491248 0.500000 O\n0.491248 0.991248 0.500000 O\n",
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"elements": [
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"volume": 95.7349852723629,
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"formula_full": "Sr1 Nd1 Fe1 O4",
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"formula_anonymous": "ABCD4",
"energy": -54.69824776,
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"energy_uncorrected": -49.69424776,
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"updated_at": "2021-11-28T01:37:22.521000Z",
"spacegroup": 107
},
{
"id": "mp-1218798",
"created_at": "2022-09-04T14:44:41.288104Z",
"structure_string": "Sr4 Nd2 Fe6 O18\n1.0\n2.788780 4.786563 0.000000\n-2.788780 4.786563 0.000000\n0.000000 0.005102 13.490564\nSr Nd Fe O\n4 2 6 18\ndirect\n0.330591 0.335811 0.416719 Sr\n0.664189 0.669409 0.083281 Sr\n0.335811 0.330591 0.916719 Sr\n0.669409 0.664189 0.583281 Sr\n0.999705 0.000295 0.750000 Nd\n0.000295 0.999705 0.250000 Nd\n0.333895 0.332792 0.665861 Fe\n0.666105 0.667208 0.334139 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.332792 0.333895 0.165861 Fe\n0.667208 0.666105 0.834139 Fe\n0.118583 0.205527 0.088554 O\n0.441875 0.558125 0.750000 O\n0.794473 0.881417 0.411446 O\n0.205527 0.118583 0.588554 O\n0.558125 0.441875 0.250000 O\n0.881417 0.794473 0.911446 O\n0.013875 0.534347 0.255995 O\n0.344961 0.847946 0.920725 O\n0.692799 0.173355 0.594197 O\n0.465653 0.986125 0.244005 O\n0.826645 0.307201 0.905803 O\n0.152054 0.655039 0.579275 O\n0.847946 0.344961 0.420725 O\n0.173355 0.692799 0.094197 O\n0.534347 0.013875 0.755995 O\n0.307201 0.826645 0.405803 O\n0.655039 0.152054 0.079275 O\n0.986125 0.465653 0.744005 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Nd-O-Sr",
"density": 5.818597275944798,
"density_atomic": 0.08329580272439054,
"volume": 360.16220528258924,
"volume_molar": 7.22982498881256,
"formula_full": "Sr4 Nd2 Fe6 O18",
"formula_reduced": "Sr2Nd(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -228.4967431,
"energy_per_atom": -7.616558103333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:41.075000Z",
"spacegroup": 15
},
{
"id": "mp-1190834",
"created_at": "2022-09-04T14:42:25.799620Z",
"structure_string": "Sr4 Nd4 Cu4 S12\n1.0\n4.020647 0.000000 0.000000\n0.000000 10.676083 0.000000\n0.000000 0.000000 12.994108\nSr Nd Cu S\n4 4 4 12\ndirect\n0.250000 0.212020 0.997204 Sr\n0.250000 0.712020 0.502796 Sr\n0.750000 0.787980 0.002796 Sr\n0.750000 0.287980 0.497204 Sr\n0.250000 0.482911 0.232724 Nd\n0.250000 0.982911 0.267276 Nd\n0.750000 0.517089 0.767276 Nd\n0.750000 0.017089 0.732724 Nd\n0.250000 0.267146 0.722034 Cu\n0.250000 0.767146 0.777966 Cu\n0.750000 0.732854 0.277966 Cu\n0.750000 0.232854 0.222034 Cu\n0.250000 0.240952 0.325878 S\n0.250000 0.740952 0.174122 S\n0.750000 0.759048 0.674122 S\n0.750000 0.259048 0.825878 S\n0.250000 0.448249 0.619971 S\n0.250000 0.948249 0.880029 S\n0.750000 0.551751 0.380029 S\n0.750000 0.051751 0.119971 S\n0.250000 0.105796 0.600982 S\n0.250000 0.605796 0.899018 S\n0.750000 0.894204 0.399018 S\n0.750000 0.394204 0.100982 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Nd-S-Sr",
"density": 4.6633792968563155,
"density_atomic": 0.04302856702217851,
"volume": 557.7689814217962,
"volume_molar": 13.995680490349505,
"formula_full": "Sr4 Nd4 Cu4 S12",
"formula_reduced": "SrNdCuS3",
"formula_anonymous": "ABCD3",
"energy": -137.71190866,
"energy_per_atom": -5.737996194166667,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.500000Z",
"spacegroup": 62
},
{
"id": "mp-1218190",
"created_at": "2022-09-04T14:42:56.007354Z",
"structure_string": "Sr1 Nd2 Cu2 O6\n1.0\n-1.921641 1.921641 9.821540\n1.921641 -1.921641 9.821540\n1.921641 1.921641 -9.821540\nSr Nd Cu O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.822892 0.822892 0.000000 Nd\n0.177108 0.177108 0.000000 Nd\n0.410704 0.410704 0.000000 Cu\n0.589296 0.589296 0.000000 Cu\n0.293517 0.293517 0.000000 O\n0.706483 0.706483 0.000000 O\n0.909121 0.409121 0.500000 O\n0.409121 0.909121 0.500000 O\n0.090879 0.590879 0.500000 O\n0.590879 0.090879 0.500000 O\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Cu-Nd-O-Sr",
"density": 6.858534067419546,
"density_atomic": 0.07582433177236932,
"volume": 145.0721653970242,
"volume_molar": 7.942227276171647,
"formula_full": "Sr1 Nd2 Cu2 O6",
"formula_reduced": "SrNd2(CuO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -77.59215731,
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"updated_at": "2021-11-28T01:35:58.667000Z",
"spacegroup": 139
},
{
"id": "mp-1218159",
"created_at": "2022-09-04T14:47:08.637367Z",
"structure_string": "Sr1 Nd2 Cu2 O6\n1.0\n-1.929390 1.929390 9.872941\n1.929390 -1.929390 9.872941\n1.929390 1.929390 -9.872941\nSr Nd Cu O\n1 2 2 6\ndirect\n0.819936 0.819936 0.000000 Sr\n0.999385 0.999385 0.000000 Nd\n0.180281 0.180281 0.000000 Nd\n0.408931 0.408931 0.000000 Cu\n0.588102 0.588102 0.000000 Cu\n0.923567 0.423567 0.500000 O\n0.423567 0.923567 0.500000 O\n0.082797 0.582797 0.500000 O\n0.582797 0.082797 0.500000 O\n0.292736 0.292736 0.000000 O\n0.697900 0.697900 0.000000 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 6.768131905585128,
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"volume": 147.009899110971,
"volume_molar": 8.048311868724237,
"formula_full": "Sr1 Nd2 Cu2 O6",
"formula_reduced": "SrNd2(CuO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -77.46087616,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:50.375000Z",
"spacegroup": 107
},
{
"id": "mp-1218137",
"created_at": "2022-09-04T14:46:25.628982Z",
"structure_string": "Sr1 Nd1 Cr1 O4\n1.0\n-1.952784 1.952784 6.186874\n1.952784 -1.952784 6.186874\n1.952784 1.952784 -6.186874\nSr Nd Cr O\n1 1 1 4\ndirect\n0.643682 0.643682 0.000000 Sr\n0.361201 0.361201 0.000000 Nd\n0.003247 0.003247 0.000000 Cr\n0.491532 0.991532 0.500000 O\n0.991532 0.491532 0.500000 O\n0.836642 0.836642 0.000000 O\n0.172163 0.172163 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.120804986388285,
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"volume": 94.37124376189797,
"volume_molar": 8.118813051863166,
"formula_full": "Sr1 Nd1 Cr1 O4",
"formula_reduced": "SrNdCrO4",
"formula_anonymous": "ABCD4",
"energy": -57.73778162000001,
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"energy_uncorrected": -52.99078162,
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"updated_at": "2021-11-28T01:37:33.856000Z",
"spacegroup": 107
},
{
"id": "mp-1521039",
"created_at": "2022-09-04T14:46:25.558752Z",
"structure_string": "Sr1 Nd1 Cr4 O12\n1.0\n0.000000 3.748636 3.912381\n0.000000 -3.748636 3.912381\n7.429348 0.000000 0.000000\nSr Nd Cr O\n1 1 4 12\ndirect\n0.001089 0.001089 0.000000 Sr\n0.484680 0.484680 0.500000 Nd\n0.484220 0.984466 0.749969 Cr\n0.484220 0.984466 0.250031 Cr\n0.984466 0.484220 0.250031 Cr\n0.984466 0.484220 0.749969 Cr\n0.774892 0.242749 0.741592 O\n0.242749 0.774892 0.741592 O\n0.242749 0.774892 0.258408 O\n0.774892 0.242749 0.258408 O\n0.727812 0.727812 0.717613 O\n0.278549 0.278549 0.772765 O\n0.278549 0.278549 0.227235 O\n0.727812 0.727812 0.282387 O\n0.528958 0.977534 0.000000 O\n0.482764 0.041599 0.500000 O\n0.977534 0.528958 0.000000 O\n0.041599 0.482764 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cr-Nd-O-Sr",
"density": 4.814603795141988,
"density_atomic": 0.08259949553999035,
"volume": 217.91900643370568,
"volume_molar": 7.2907718390173395,
"formula_full": "Sr1 Nd1 Cr4 O12",
"formula_reduced": "SrNdCr4O12",
"formula_anonymous": "ABC4D12",
"energy": -142.43296693,
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"updated_at": "2021-11-28T01:37:29.641000Z",
"spacegroup": 38
},
{
"id": "mp-1218146",
"created_at": "2022-09-04T14:41:21.201520Z",
"structure_string": "Sr2 Nd2 Co2 O8\n1.0\n2.700995 -6.256530 0.000000\n2.700995 6.256530 0.000000\n0.000000 0.000000 5.416118\nSr Nd Co O\n2 2 2 8\ndirect\n0.605529 0.394471 0.250000 Sr\n0.394471 0.605529 0.750000 Sr\n0.112989 0.887011 0.750000 Nd\n0.887011 0.112989 0.250000 Nd\n0.250847 0.749153 0.250000 Co\n0.749153 0.250847 0.750000 Co\n0.925695 0.074305 0.750000 O\n0.411626 0.588374 0.250000 O\n0.074305 0.925695 0.250000 O\n0.588374 0.411626 0.750000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Nd-O-Sr",
"density": 6.436925163065437,
"density_atomic": 0.07648083322795052,
"volume": 183.05239900136954,
"volume_molar": 7.8740522374423625,
"formula_full": "Sr2 Nd2 Co2 O8",
"formula_reduced": "SrNdCoO4",
"formula_anonymous": "ABCD4",
"energy": -104.36390193,
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"updated_at": "2021-11-28T01:35:15.825000Z",
"spacegroup": 63
},
{
"id": "mp-1521245",
"created_at": "2022-09-04T14:43:51.906266Z",
"structure_string": "Sr1 Nd1 Co4 O12\n1.0\n5.340313 0.000000 0.000000\n0.000000 5.340313 0.000000\n-0.000000 -0.000000 7.556225\nSr Nd Co O\n1 1 4 12\ndirect\n-0.000000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Nd\n-0.000000 0.500000 0.746575 Co\n-0.000000 0.500000 0.253425 Co\n0.500000 -0.000000 0.253425 Co\n0.500000 0.000000 0.746575 Co\n0.257413 0.257413 0.241331 O\n0.257413 0.257413 0.758669 O\n0.742587 0.742587 0.241331 O\n0.742587 0.742587 0.758669 O\n0.742587 0.257413 0.758669 O\n0.742587 0.257413 0.241331 O\n0.257413 0.742587 0.758669 O\n0.257413 0.742587 0.241331 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"chemical_system": "Co-Nd-O-Sr",
"density": 5.082568741952147,
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"volume": 215.49554960145483,
"volume_molar": 7.209691849186238,
"formula_full": "Sr1 Nd1 Co4 O12",
"formula_reduced": "SrNd(CoO3)4",
"formula_anonymous": "ABC4D12",
"energy": -119.61690215,
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"updated_at": "2021-11-28T01:36:25.515000Z",
"spacegroup": 123
},
{
"id": "mp-1218466",
"created_at": "2022-09-04T14:46:29.532632Z",
"structure_string": "Sr3 Nd1 Co2 O8\n1.0\n2.713670 -6.244418 0.000000\n2.713670 6.244418 0.000000\n0.000000 0.000000 5.393841\nSr Nd Co O\n3 1 2 8\ndirect\n0.643448 0.356552 0.000000 Sr\n0.358855 0.641145 0.000000 Sr\n0.855838 0.144162 0.500000 Sr\n0.137388 0.862612 0.500000 Nd\n0.498283 0.501717 0.500000 Co\n0.998602 0.001398 0.000000 Co\n0.845461 0.154539 0.000000 O\n0.326337 0.673663 0.500000 O\n0.661963 0.338037 0.500000 O\n0.158459 0.841541 0.000000 O\n0.761239 0.753556 0.745690 O\n0.246444 0.238761 0.254310 O\n0.761239 0.753556 0.254310 O\n0.246444 0.238761 0.745690 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Co",
"O"
],
"chemical_system": "Co-Nd-O-Sr",
"density": 5.931450718529446,
"density_atomic": 0.07658626664078493,
"volume": 182.80039769616477,
"volume_molar": 7.863212327930599,
"formula_full": "Sr3 Nd1 Co2 O8",
"formula_reduced": "Sr3Nd(CoO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -98.94966616,
"energy_per_atom": -7.067833297142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.17766616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8829777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.352000Z",
"spacegroup": 38
}
]
}