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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10247",
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"results": [
{
"id": "mp-674897",
"created_at": "2022-09-04T14:47:19.431138Z",
"structure_string": "Sr2 Nd6 Al2 Cu2 O16\n1.0\n6.017601 0.000000 0.000000\n-0.424801 8.934372 0.000000\n-2.166522 -3.006202 8.338835\nSr Nd Al Cu O\n2 6 2 2 16\ndirect\n0.450827 0.812168 0.547380 Sr\n0.074790 0.915557 0.208685 Sr\n0.089564 0.190617 0.669753 Nd\n0.800633 0.580050 0.856984 Nd\n0.710623 0.161436 0.893911 Nd\n0.414130 0.542217 0.080002 Nd\n0.479718 0.273827 0.465470 Nd\n0.958954 0.473039 0.288795 Nd\n0.318161 0.205132 0.100589 Al\n0.210402 0.545121 0.648443 Al\n0.052795 0.883284 0.771571 Cu\n0.556394 0.886056 0.991186 Cu\n0.419734 0.042736 0.156209 O\n0.761563 0.441120 0.026948 O\n0.111159 0.349629 0.499426 O\n0.501055 0.558329 0.637675 O\n0.284393 0.055382 0.490800 O\n0.051952 0.668215 0.561207 O\n0.843547 0.872519 0.911896 O\n0.830580 0.998339 0.672290 O\n0.385410 0.943651 0.819782 O\n0.677311 0.747944 0.098402 O\n0.039154 0.224223 0.133165 O\n0.325256 0.255434 0.927631 O\n0.210450 0.663462 0.255832 O\n0.523888 0.375250 0.254277 O\n0.740675 0.299272 0.698469 O\n0.176880 0.535989 0.833222 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-Nd-O-Sr",
"density": 5.47335459520546,
"density_atomic": 0.06245471506318126,
"volume": 448.3248377912584,
"volume_molar": 9.642411712082593,
"formula_full": "Sr2 Nd6 Al2 Cu2 O16",
"formula_reduced": "SrNd3AlCuO8",
"formula_anonymous": "ABCD3E8",
"energy": -213.15984553,
"energy_per_atom": -7.612851626071429,
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"energy_uncorrected": -202.16784553,
"band_gap": 0.1973000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.686000Z",
"spacegroup": 1
},
{
"id": "mp-1218216",
"created_at": "2022-09-04T14:48:21.418156Z",
"structure_string": "Sr1 Nd3 Fe4 As4 O4\n1.0\n-2.907517 2.907517 9.441099\n2.907517 -2.907517 9.441099\n2.907517 2.907517 -9.441099\nSr Nd Fe As O\n1 3 4 4 4\ndirect\n0.434613 0.434613 0.000000 Sr\n0.942430 0.942430 0.000000 Nd\n0.558745 0.058745 0.500000 Nd\n0.058745 0.558745 0.500000 Nd\n0.499784 0.999428 0.000000 Fe\n0.999428 0.499784 0.000000 Fe\n0.499784 0.499784 0.500357 Fe\n0.999428 0.999428 0.499643 Fe\n0.663465 0.663465 0.000000 As\n0.164052 0.164052 0.000000 As\n0.335172 0.835172 0.500000 As\n0.835172 0.335172 0.500000 As\n0.246398 0.758193 0.000000 O\n0.758193 0.246398 0.000000 O\n0.246398 0.246398 0.488204 O\n0.758193 0.758193 0.511796 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.760105925611394,
"density_atomic": 0.050117905655219876,
"volume": 319.24717904355543,
"volume_molar": 12.015946558957582,
"formula_full": "Sr1 Nd3 Fe4 As4 O4",
"formula_reduced": "SrNd3Fe4(AsO)4",
"formula_anonymous": "AB3C4D4E4",
"energy": -113.13124502,
"energy_per_atom": -7.07070281375,
"energy_above_hull": null,
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"energy_uncorrected": -101.35924502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.029000Z",
"spacegroup": 107
},
{
"id": "mp-1218171",
"created_at": "2022-09-04T14:43:18.547550Z",
"structure_string": "Sr1 Nd3 Ni2 O8\n1.0\n2.682759 -6.274519 0.000000\n2.682759 6.274519 0.000000\n0.000000 0.000000 5.396205\nSr Nd Ni O\n1 3 2 8\ndirect\n0.856945 0.143055 0.500000 Sr\n0.362887 0.637113 0.000000 Nd\n0.639152 0.360848 0.000000 Nd\n0.136921 0.863079 0.500000 Nd\n0.497427 0.502573 0.500000 Ni\n0.996525 0.003475 0.000000 Ni\n0.179264 0.820736 0.000000 O\n0.664275 0.335725 0.500000 O\n0.323995 0.676005 0.500000 O\n0.824129 0.175871 0.000000 O\n0.253996 0.244755 0.759974 O\n0.755245 0.746004 0.240026 O\n0.253996 0.244755 0.240026 O\n0.755245 0.746004 0.759974 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O-Sr",
"density": 6.99911437572019,
"density_atomic": 0.07706328196525337,
"volume": 181.66887839415378,
"volume_molar": 7.8145396957208355,
"formula_full": "Sr1 Nd3 Ni2 O8",
"formula_reduced": "SrNd3(NiO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -106.56262868,
"energy_per_atom": -7.611616334285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -95.98462868,
"band_gap": 0.5918000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.701000Z",
"spacegroup": 38
},
{
"id": "mp-1218195",
"created_at": "2022-09-04T14:45:15.957265Z",
"structure_string": "Sr2 Nd8 Si6 O26\n1.0\n4.839259 -8.381843 0.000000\n4.839259 8.381843 0.000000\n0.000000 0.000000 7.161951\nSr Nd Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.998779 Sr\n0.666667 0.333333 0.498779 Sr\n0.666667 0.333333 0.998729 Nd\n0.333333 0.666667 0.498729 Nd\n0.233264 0.990943 0.750055 Nd\n0.757679 0.766736 0.750055 Nd\n0.009057 0.242321 0.750055 Nd\n0.766736 0.009057 0.250055 Nd\n0.242321 0.233264 0.250055 Nd\n0.990943 0.757679 0.250055 Nd\n0.971261 0.602028 0.748746 Si\n0.630767 0.028739 0.748746 Si\n0.397972 0.369233 0.748746 Si\n0.028739 0.397972 0.248746 Si\n0.369233 0.971261 0.248746 Si\n0.602028 0.630767 0.248746 Si\n0.909697 0.658720 0.934020 O\n0.749023 0.090303 0.934020 O\n0.341280 0.250977 0.934020 O\n0.090303 0.341280 0.434020 O\n0.250977 0.909697 0.434020 O\n0.658720 0.749023 0.434020 O\n0.091199 0.337710 0.068487 O\n0.246510 0.908801 0.068487 O\n0.662290 0.753490 0.068487 O\n0.908801 0.662290 0.568487 O\n0.753490 0.091199 0.568487 O\n0.337710 0.246510 0.568487 O\n0.165702 0.685055 0.740019 O\n0.519353 0.834298 0.740019 O\n0.314945 0.480647 0.740019 O\n0.834298 0.314945 0.240019 O\n0.480647 0.165702 0.240019 O\n0.685055 0.519353 0.240019 O\n0.878823 0.405860 0.758738 O\n0.527037 0.121177 0.758738 O\n0.594140 0.472963 0.758738 O\n0.121177 0.594140 0.258738 O\n0.472963 0.878823 0.258738 O\n0.405860 0.527037 0.258738 O\n0.000000 0.000000 0.752284 O\n0.000000 0.000000 0.252284 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Si",
"O"
],
"chemical_system": "Nd-O-Si-Sr",
"density": 5.469368542352149,
"density_atomic": 0.0722885579197166,
"volume": 581.0048119461042,
"volume_molar": 8.330697047087545,
"formula_full": "Sr2 Nd8 Si6 O26",
"formula_reduced": "SrNd4Si3O13",
"formula_anonymous": "AB3C4D13",
"energy": -356.89118079,
"energy_per_atom": -8.497409066428572,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -339.02918079,
"band_gap": 4.680400000000001,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.815000Z",
"spacegroup": 173
},
{
"id": "mp-694989",
"created_at": "2022-09-04T14:42:42.117706Z",
"structure_string": "Sr2 Nd10 Fe12 As12 O12\n1.0\n9.178751 0.000000 0.000000\n3.688689 9.503336 0.000000\n3.678128 2.121679 10.801895\nSr Nd Fe As O\n2 10 12 12 12\ndirect\n0.710241 0.866889 0.230246 Sr\n0.289759 0.133111 0.769754 Sr\n0.375210 0.878853 0.060569 Nd\n0.958343 0.119097 0.105215 Nd\n0.294276 0.122570 0.269938 Nd\n0.040870 0.878213 0.395054 Nd\n0.373772 0.880744 0.562329 Nd\n0.626228 0.119256 0.437671 Nd\n0.959130 0.121787 0.604946 Nd\n0.705724 0.877430 0.730062 Nd\n0.041657 0.880903 0.894785 Nd\n0.624790 0.121147 0.939431 Nd\n0.334698 0.499477 0.039477 Fe\n0.663782 0.498216 0.210375 Fe\n0.999376 0.500202 0.124410 Fe\n0.332613 0.498743 0.290524 Fe\n0.999787 0.499127 0.375258 Fe\n0.332076 0.501511 0.540412 Fe\n0.667924 0.498489 0.459588 Fe\n0.000213 0.500873 0.624742 Fe\n0.667387 0.501257 0.709476 Fe\n0.000624 0.499798 0.875590 Fe\n0.336218 0.501784 0.789625 Fe\n0.665302 0.500523 0.960523 Fe\n0.773872 0.672852 0.012703 As\n0.558411 0.324295 0.153898 As\n0.112427 0.671473 0.178432 As\n0.441824 0.672697 0.346508 As\n0.892193 0.325411 0.318799 As\n0.225031 0.325851 0.486970 As\n0.774969 0.674149 0.513030 As\n0.107807 0.674589 0.681201 As\n0.558176 0.327303 0.653492 As\n0.887573 0.328527 0.821568 As\n0.441589 0.675705 0.846102 As\n0.226128 0.327148 0.987297 As\n0.835357 0.006002 0.034993 O\n0.491149 0.006927 0.121963 O\n0.167228 0.998591 0.209860 O\n0.490945 0.007042 0.378814 O\n0.837836 0.003726 0.294446 O\n0.164625 0.001157 0.457167 O\n0.835375 0.998843 0.542833 O\n0.162164 0.996274 0.705554 O\n0.509055 0.992958 0.621186 O\n0.832772 0.001409 0.790140 O\n0.508851 0.993073 0.878037 O\n0.164643 0.993998 0.965007 O\n",
"nsites": 48,
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"elements": [
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"Nd",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.954682942104824,
"density_atomic": 0.050942659394495333,
"volume": 942.2358504744001,
"volume_molar": 11.821410251406562,
"formula_full": "Sr2 Nd10 Fe12 As12 O12",
"formula_reduced": "SrNd5Fe6(AsO)6",
"formula_anonymous": "AB5C6D6E6",
"energy": -344.30351635,
"energy_per_atom": -7.172989923958333,
"energy_above_hull": null,
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"energy_uncorrected": -308.98751635,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 46.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.883000Z",
"spacegroup": 2
},
{
"id": "mp-34680",
"created_at": "2022-09-04T14:45:18.619945Z",
"structure_string": "Sr1 Nd5 S8\n1.0\n-4.320034 4.320034 4.322115\n4.320034 -4.320034 4.322115\n4.320034 4.320034 -4.322115\nSr Nd S\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.496597 0.121920 0.873198 Nd\n0.750000 0.250000 0.500000 Nd\n0.248722 0.623399 0.126802 Nd\n0.376601 0.503403 0.625323 Nd\n0.878080 0.751278 0.374677 Nd\n0.618212 0.871948 0.103587 S\n0.278598 0.025282 0.404664 S\n0.485375 0.381788 0.253735 S\n0.128052 0.231640 0.746265 S\n0.768360 0.514625 0.896413 S\n0.974718 0.379383 0.253316 S\n0.126066 0.721402 0.746684 S\n0.620617 0.873934 0.595336 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Nd",
"S"
],
"chemical_system": "Nd-S-Sr",
"density": 5.482905598378968,
"density_atomic": 0.04339077394104951,
"volume": 322.649234581995,
"volume_molar": 13.878850762564527,
"formula_full": "Sr1 Nd5 S8",
"formula_reduced": "SrNd5S8",
"formula_anonymous": "AB5C8",
"energy": -91.27525428,
"energy_per_atom": -6.51966102,
"energy_above_hull": null,
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"energy_uncorrected": -87.25125428,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:55.423000Z",
"spacegroup": 82
},
{
"id": "mp-684784",
"created_at": "2022-09-04T14:42:57.087438Z",
"structure_string": "Sr1 Nd7 Fe8 As8 O8\n1.0\n-4.097073 4.097073 9.370665\n4.097073 -4.097073 9.370665\n4.097073 4.097073 -9.370665\nSr Nd Fe As O\n1 7 8 8 8\ndirect\n0.308837 0.308837 0.000000 Sr\n0.187122 0.187122 0.502027 Nd\n0.685096 0.187122 0.000000 Nd\n0.314404 0.814404 0.500000 Nd\n0.812626 0.812626 0.000000 Nd\n0.187122 0.685096 0.000000 Nd\n0.685096 0.685096 0.497973 Nd\n0.814404 0.314404 0.500000 Nd\n0.624416 0.374655 0.750239 Fe\n0.125137 0.374958 0.249821 Fe\n0.874177 0.624416 0.249761 Fe\n0.374655 0.624416 0.750239 Fe\n0.624416 0.874177 0.249761 Fe\n0.125137 0.875316 0.750179 Fe\n0.875316 0.125137 0.750179 Fe\n0.374958 0.125137 0.249821 Fe\n0.961513 0.462986 0.000000 As\n0.462986 0.462986 0.501472 As\n0.536482 0.536482 0.000000 As\n0.037604 0.537604 0.500000 As\n0.961513 0.961513 0.498528 As\n0.462986 0.961513 0.000000 As\n0.537604 0.037604 0.500000 As\n0.037190 0.037190 0.000000 As\n0.121860 0.874343 0.247517 O\n0.626826 0.874343 0.752483 O\n0.378164 0.118988 0.740824 O\n0.874343 0.121860 0.247517 O\n0.118988 0.378164 0.740824 O\n0.637339 0.378164 0.259176 O\n0.378164 0.637339 0.259176 O\n0.874343 0.626826 0.752483 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Nd",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.99477574619582,
"density_atomic": 0.05085950987004891,
"volume": 629.1841994105561,
"volume_molar": 11.84073691505712,
"formula_full": "Sr1 Nd7 Fe8 As8 O8",
"formula_reduced": "SrNd7Fe8(AsO)8",
"formula_anonymous": "AB7C8D8E8",
"energy": -231.08807266,
"energy_per_atom": -7.221502270625,
"energy_above_hull": null,
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"energy_uncorrected": -207.54407266,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.734000Z",
"spacegroup": 107
},
{
"id": "mp-1218172",
"created_at": "2022-09-04T14:46:54.556503Z",
"structure_string": "Sr2 Nd2 Al6 O14\n1.0\n5.587347 -5.610794 0.000000\n5.587347 5.610794 0.000000\n0.000000 0.000000 5.241025\nSr Nd Al O\n2 2 6 14\ndirect\n0.161706 0.838294 0.489681 Sr\n0.838294 0.161706 0.489681 Sr\n0.662372 0.662372 0.512898 Nd\n0.337628 0.337628 0.512898 Nd\n0.359104 0.640896 0.039833 Al\n0.854986 0.854986 0.961002 Al\n0.640896 0.359104 0.039833 Al\n0.145014 0.145014 0.961002 Al\n0.500000 0.000000 0.997777 Al\n0.000000 0.500000 0.997777 Al\n0.370124 0.629876 0.706101 O\n0.846955 0.846955 0.292735 O\n0.629876 0.370124 0.706101 O\n0.153045 0.153045 0.292735 O\n0.000000 0.000000 0.835709 O\n0.500000 0.500000 0.194911 O\n0.418825 0.833639 0.188201 O\n0.907151 0.660330 0.804130 O\n0.581175 0.166361 0.188201 O\n0.092849 0.339670 0.804130 O\n0.339670 0.092849 0.804130 O\n0.833639 0.418825 0.188201 O\n0.660330 0.907151 0.804130 O\n0.166361 0.581175 0.188201 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-Nd-O-Sr",
"density": 4.293286553346911,
"density_atomic": 0.07303567492434736,
"volume": 328.60653406516684,
"volume_molar": 8.245478344984042,
"formula_full": "Sr2 Nd2 Al6 O14",
"formula_reduced": "SrNdAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -189.9941083,
"energy_per_atom": -7.916421179166666,
"energy_above_hull": null,
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"energy_uncorrected": -180.3761083,
"band_gap": 4.277299999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.616000Z",
"spacegroup": 35
},
{
"id": "mp-1218150",
"created_at": "2022-09-04T14:45:26.600998Z",
"structure_string": "Sr1 Nd1 Al1 O4\n1.0\n-1.885331 1.885331 6.226337\n1.885331 -1.885331 6.226337\n1.885331 1.885331 -6.226337\nSr Nd Al O\n1 1 1 4\ndirect\n0.644058 0.644058 0.000000 Sr\n0.359848 0.359848 0.000000 Nd\n0.003745 0.003745 0.000000 Al\n0.839189 0.839189 0.000000 O\n0.165571 0.165571 0.000000 O\n0.993794 0.493794 0.500000 O\n0.493794 0.993794 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Nd-O-Sr",
"density": 6.055780653099353,
"density_atomic": 0.07907336274670265,
"volume": 88.5253865125636,
"volume_molar": 7.6158905487437645,
"formula_full": "Sr1 Nd1 Al1 O4",
"formula_reduced": "SrNdAlO4",
"formula_anonymous": "ABCD4",
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{
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"elements": [
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"formula_full": "Sr1 Nd1 Co2 O6",
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"updated_at": "2021-11-28T01:35:19.665000Z",
"spacegroup": 44
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{
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"chemical_system": "Co-Nd-O-Sr",
"density": 5.082568741952147,
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"formula_full": "Sr1 Nd1 Co4 O12",
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"updated_at": "2021-11-28T01:36:25.515000Z",
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},
{
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"structure_string": "Sr1 Nd1 Co1 O4\n1.0\n-1.911518 1.911518 6.261566\n1.911518 -1.911518 6.261566\n1.911518 1.911518 -6.261566\nSr Nd Co O\n1 1 1 4\ndirect\n0.642773 0.642773 0.000000 Sr\n0.360718 0.360718 0.000000 Nd\n0.001947 0.001947 0.000000 Co\n0.837128 0.837128 0.000000 O\n0.173426 0.173426 0.000000 O\n0.992004 0.492004 0.500000 O\n0.492004 0.992004 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Co-Nd-O-Sr",
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"formula_full": "Sr1 Nd1 Co1 O4",
"formula_reduced": "SrNdCoO4",
"formula_anonymous": "ABCD4",
"energy": -52.32809866,
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}