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{
"id": "mp-1094546",
"created_at": "2022-09-04T14:40:59.862597Z",
"structure_string": "Mg4 Sb2\n1.0\n1.771841 -7.709833 0.000000\n1.771841 7.709833 0.000000\n0.000000 0.000000 5.407711\nMg Sb\n4 2\ndirect\n0.054279 0.945721 0.250000 Mg\n0.382318 0.617682 0.250000 Mg\n0.617682 0.382318 0.750000 Mg\n0.945721 0.054279 0.750000 Mg\n0.709945 0.290055 0.250000 Sb\n0.290055 0.709945 0.750000 Sb\n",
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{
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"structure_string": "Na1 Eu1 Fe4 O12\n1.0\n0.000000 -4.785930 -5.066980\n0.000000 -4.785930 5.066980\n-9.765985 0.000000 0.000000\nNa Eu Fe O\n1 1 4 12\ndirect\n0.001604 -0.001604 0.500000 Na\n0.481224 0.518776 0.000000 Eu\n0.546388 0.021839 0.267286 Fe\n0.546388 0.021839 0.732714 Fe\n0.978161 0.453612 0.732714 Fe\n0.978161 0.453612 0.267286 Fe\n0.297703 0.303541 0.260386 O\n0.696459 0.702297 0.260386 O\n0.696459 0.702297 0.739614 O\n0.297703 0.303541 0.739614 O\n0.174354 0.825646 0.172996 O\n0.794129 0.205871 0.297178 O\n0.794129 0.205871 0.702822 O\n0.174354 0.825646 0.827004 O\n0.571306 0.039105 0.000000 O\n0.428973 0.932091 0.500000 O\n0.960895 0.428694 0.000000 O\n0.067909 0.571027 0.500000 O\n",
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"elements": [
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"density": 2.0695686968792866,
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"volume": 473.6544052968771,
"volume_molar": 15.846741668288239,
"formula_full": "Na1 Eu1 Fe4 O12",
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"updated_at": "2021-11-28T01:35:07.664000Z",
"spacegroup": 38
},
{
"id": "mp-1026597",
"created_at": "2022-09-04T14:40:43.559433Z",
"structure_string": "Cs1 Mg14 Sb1\n1.0\n6.657563 -0.050997 0.000000\n-3.372946 5.842113 0.000000\n0.000000 0.000000 10.586315\nCs Mg Sb\n1 14 1\ndirect\n0.170465 0.335232 0.125000 Cs\n0.167846 0.333922 0.625000 Mg\n0.160819 0.830409 0.625000 Mg\n0.661914 0.320938 0.125000 Mg\n0.670892 0.341447 0.625000 Mg\n0.661914 0.840975 0.125000 Mg\n0.670892 0.829444 0.625000 Mg\n0.337316 0.157180 0.392056 Mg\n0.337316 0.157180 0.857944 Mg\n0.337316 0.680138 0.392056 Mg\n0.337316 0.680138 0.857944 Mg\n0.818219 0.159110 0.393751 Mg\n0.818219 0.159110 0.856249 Mg\n0.829553 0.664777 0.367522 Mg\n0.829553 0.664777 0.882478 Mg\n0.190450 0.845224 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cs-Mg-Sb",
"density": 2.4099821585427175,
"density_atomic": 0.03903146600929156,
"volume": 409.92567371646123,
"volume_molar": 15.428938176614762,
"formula_full": "Cs1 Mg14 Sb1",
"formula_reduced": "CsMg14Sb",
"formula_anonymous": "ABC14",
"energy": -25.90704755,
"energy_per_atom": -1.619190471875,
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"total_magnetization": 1.31e-05,
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"updated_at": "2021-11-28T01:35:07.827000Z",
"spacegroup": 38
},
{
"id": "mp-1179704",
"created_at": "2022-09-04T14:40:51.743567Z",
"structure_string": "Sb8 Se12\n1.0\n3.964236 0.000000 0.000000\n0.000000 14.310917 0.000000\n0.000000 0.000000 13.050215\nSb Se\n8 12\ndirect\n0.750000 0.737052 0.106414 Sb\n0.750000 0.762948 0.606414 Sb\n0.250000 0.262948 0.893586 Sb\n0.250000 0.237052 0.393586 Sb\n0.750000 0.614846 0.345723 Sb\n0.250000 0.385154 0.654277 Sb\n0.250000 0.114846 0.154277 Sb\n0.750000 0.885154 0.845723 Sb\n0.750000 0.432159 0.785602 Se\n0.750000 0.707867 0.794688 Se\n0.250000 0.292133 0.205312 Se\n0.250000 0.567841 0.214398 Se\n0.750000 0.792133 0.294688 Se\n0.250000 0.207867 0.705312 Se\n0.750000 0.147198 0.959831 Se\n0.250000 0.932159 0.714398 Se\n0.750000 0.352802 0.459831 Se\n0.750000 0.067841 0.285602 Se\n0.250000 0.647198 0.540169 Se\n0.250000 0.852802 0.040169 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "Sb-Se",
"density": 4.309902612140854,
"density_atomic": 0.02701378039256177,
"volume": 740.3628707038349,
"volume_molar": 22.292847104280874,
"formula_full": "Sb8 Se12",
"formula_reduced": "Sb2Se3",
"formula_anonymous": "A2B3",
"energy": -84.25427591,
"energy_per_atom": -4.2127137955,
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"band_gap": 0.4903000000000002,
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"updated_at": "2021-11-28T01:35:21.026000Z",
"spacegroup": 62
},
{
"id": "mp-978554",
"created_at": "2022-09-04T14:40:59.850813Z",
"structure_string": "Sm1 Re3\n1.0\n0.000000 3.266980 3.266980\n3.266980 0.000000 3.266980\n3.266980 3.266980 0.000000\nSm Re\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Re"
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"chemical_system": "Re-Sm",
"density": 16.881625864996245,
"density_atomic": 0.05735754681820635,
"volume": 69.7379895391608,
"volume_molar": 10.499299733105845,
"formula_full": "Sm1 Re3",
"formula_reduced": "SmRe3",
"formula_anonymous": "AB3",
"energy": -40.19459651,
"energy_per_atom": -10.0486491275,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:08.322000Z",
"spacegroup": 225
},
{
"id": "mp-772056",
"created_at": "2022-09-04T14:40:43.511016Z",
"structure_string": "Mg8 Fe4 O16\n1.0\n5.918711 0.000000 0.000000\n0.000000 5.162925 0.000000\n0.000000 5.152660 9.748529\nMg Fe O\n8 4 16\ndirect\n0.129573 0.708039 0.038855 Mg\n0.629573 0.291961 0.461145 Mg\n0.614838 0.995681 0.745919 Mg\n0.114838 0.004319 0.754081 Mg\n0.885162 0.995681 0.245919 Mg\n0.385162 0.004319 0.254081 Mg\n0.370427 0.708039 0.538855 Mg\n0.870427 0.291961 0.961145 Mg\n0.630736 0.728895 0.028479 Fe\n0.130736 0.271105 0.471521 Fe\n0.869264 0.728895 0.528479 Fe\n0.369264 0.271105 0.971521 Fe\n0.879203 0.293542 0.607635 O\n0.138445 0.181147 0.884683 O\n0.398009 0.816002 0.119920 O\n0.358900 0.265101 0.607550 O\n0.898009 0.183998 0.380080 O\n0.858900 0.734899 0.892450 O\n0.620797 0.293542 0.107635 O\n0.361555 0.181147 0.384683 O\n0.638445 0.818853 0.615317 O\n0.379203 0.706458 0.892365 O\n0.141100 0.265101 0.107550 O\n0.101991 0.816002 0.619920 O\n0.641100 0.734899 0.392450 O\n0.601991 0.183998 0.880080 O\n0.861555 0.818853 0.115317 O\n0.120797 0.706458 0.392365 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 3.7559929501239284,
"density_atomic": 0.09399310413090357,
"volume": 297.8941940358155,
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"formula_full": "Mg8 Fe4 O16",
"formula_reduced": "Mg2FeO4",
"formula_anonymous": "AB2C4",
"energy": -189.03300739,
"energy_per_atom": -6.751178835357143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:10.344000Z",
"spacegroup": 14
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{
"id": "mp-1217010",
"created_at": "2022-09-04T14:40:59.857651Z",
"structure_string": "Ti1 Be4 Nb1\n1.0\n0.000000 3.235602 3.235602\n3.235602 0.000000 3.235602\n3.235602 3.235602 0.000000\nTi Be Nb\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.624913 0.624913 0.125260 Be\n0.624913 0.125260 0.624913 Be\n0.125260 0.624913 0.624913 Be\n0.624913 0.624913 0.624913 Be\n0.250000 0.250000 0.250000 Nb\n",
"nsites": 6,
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"elements": [
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],
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"density": 4.334014699540469,
"density_atomic": 0.0885637442538399,
"volume": 67.74781317739799,
"volume_molar": 6.799781118941225,
"formula_full": "Ti1 Be4 Nb1",
"formula_reduced": "TiBe4Nb",
"formula_anonymous": "ABC4",
"energy": -33.96266898,
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"spacegroup": 216
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{
"id": "mp-1234402",
"created_at": "2022-09-04T14:40:40.142224Z",
"structure_string": "Sr4 Ca1 Y2 Ru2 O12\n1.0\n6.030984 -0.219085 -0.151991\n-0.234918 6.211339 0.141753\n-0.200338 0.204956 8.260678\nSr Ca Y Ru O\n4 1 2 2 12\ndirect\n0.486285 0.544004 0.258081 Sr\n0.021862 0.072379 0.256680 Sr\n0.130674 0.878822 0.700956 Sr\n0.417586 0.429804 0.760065 Sr\n0.859719 0.171694 0.837143 Ca\n0.559326 0.980294 0.490079 Y\n0.957428 0.582905 0.021309 Y\n0.474985 0.009082 0.005734 Ru\n0.002086 0.492228 0.497139 Ru\n0.947844 0.515766 0.749167 O\n0.527551 0.025243 0.755303 O\n0.070283 0.476952 0.262906 O\n0.423237 0.985692 0.241499 O\n0.835389 0.780540 0.456348 O\n0.671654 0.315259 0.026212 O\n0.164042 0.224209 0.547730 O\n0.302543 0.720157 0.971864 O\n0.200858 0.165535 0.959111 O\n0.309298 0.676806 0.522882 O\n0.770273 0.860506 0.040128 O\n0.721244 0.310872 0.467788 O\n",
"nsites": 21,
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"volume": 308.67304938505424,
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"formula_full": "Sr4 Ca1 Y2 Ru2 O12",
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"spacegroup": 1
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{
"id": "mp-756093",
"created_at": "2022-09-04T14:40:43.512704Z",
"structure_string": "Na12 Nb1 O7\n1.0\n4.518636 -6.012192 0.000000\n4.518636 6.012192 0.000000\n-3.480783 0.000000 6.666984\nNa Nb O\n12 1 7\ndirect\n0.204562 0.676837 0.068648 Na\n0.931352 0.795438 0.323163 Na\n0.632535 0.833604 0.570136 Na\n0.429864 0.367465 0.166396 Na\n0.323163 0.931352 0.795438 Na\n0.166396 0.429864 0.367465 Na\n0.833604 0.570136 0.632535 Na\n0.676837 0.068648 0.204562 Na\n0.570136 0.632535 0.833604 Na\n0.367465 0.166396 0.429864 Na\n0.068648 0.204562 0.676837 Na\n0.795438 0.323163 0.931352 Na\n0.000000 0.000000 0.000000 Nb\n0.095166 0.294311 0.018000 O\n0.982000 0.904834 0.705689 O\n0.705689 0.982000 0.904834 O\n0.500000 0.500000 0.500000 O\n0.294311 0.018000 0.095166 O\n0.018000 0.095166 0.294311 O\n0.904834 0.705689 0.982000 O\n",
"nsites": 20,
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"volume": 362.2426713986027,
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"formula_full": "Na12 Nb1 O7",
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"formula_anonymous": "AB7C12",
"energy": -91.88605926,
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"spacegroup": 148
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{
"id": "mp-752652",
"created_at": "2022-09-04T14:40:59.882411Z",
"structure_string": "Li3 V2 Fe2 O8\n1.0\n2.795477 -2.861743 4.064587\n-2.838849 2.824456 4.068028\n-2.928216 -2.890299 4.112517\nLi V Fe O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.243109 0.758445 0.487115 O\n0.767962 0.776512 0.972895 O\n0.223002 0.230565 0.520401 O\n0.245635 0.753452 0.009755 O\n0.754365 0.246548 0.990245 O\n0.776998 0.769435 0.479599 O\n0.232038 0.223488 0.027105 O\n0.756891 0.241555 0.512885 O\n",
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"elements": [
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"formula_full": "Li3 V2 Fe2 O8",
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{
"id": "mp-1522089",
"created_at": "2022-09-04T14:40:59.920451Z",
"structure_string": "K1 In1 W4 O12\n1.0\n0.000000 -3.933324 -3.860000\n0.000000 -3.933324 3.860000\n-7.909074 0.000000 0.000000\nK In W O\n1 1 4 12\ndirect\n0.989887 0.010113 -0.000000 K\n0.517215 0.482785 0.500000 In\n0.501511 0.001038 0.248772 W\n0.501511 0.001038 0.751228 W\n0.998962 0.498489 0.751228 W\n0.998962 0.498489 0.248772 W\n0.205006 0.207740 0.258348 O\n0.792260 0.794994 0.258348 O\n0.792260 0.794994 0.741652 O\n0.205006 0.207740 0.741652 O\n0.311582 0.688418 0.310713 O\n0.698260 0.301740 0.211679 O\n0.698260 0.301740 0.788321 O\n0.311582 0.688418 0.689287 O\n0.475670 0.945944 -0.000000 O\n0.520202 0.087990 0.500000 O\n0.054056 0.524330 -0.000000 O\n0.912010 0.479798 0.500000 O\n",
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"formula_full": "K1 In1 W4 O12",
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"total_magnetization": 4.0006099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.688000Z",
"spacegroup": 38
},
{
"id": "mp-755649",
"created_at": "2022-09-04T14:40:54.368592Z",
"structure_string": "K4 Eu4 O6\n1.0\n7.151944 0.000000 0.000000\n0.000000 7.038511 0.000000\n0.000000 3.271339 6.282421\nK Eu O\n4 4 6\ndirect\n0.352940 0.824790 0.926371 K\n0.147060 0.824790 0.426371 K\n0.852940 0.175210 0.573629 K\n0.647060 0.175210 0.073629 K\n0.623673 0.670408 0.569610 Eu\n0.123673 0.329592 0.930390 Eu\n0.876327 0.670408 0.069610 Eu\n0.376327 0.329592 0.430390 Eu\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.897052 0.598729 0.771932 O\n0.397052 0.401271 0.728068 O\n0.602948 0.598729 0.271932 O\n0.102948 0.401271 0.228068 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Eu",
"O"
],
"chemical_system": "Eu-K-O",
"density": 4.516891123736434,
"density_atomic": 0.04426863190673666,
"volume": 316.25102012401527,
"volume_molar": 13.603629704860092,
"formula_full": "K4 Eu4 O6",
"formula_reduced": "K2Eu2O3",
"formula_anonymous": "A2B2C3",
"energy": -107.85891217,
"energy_per_atom": -7.704208012142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.73691217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.7126416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.553000Z",
"spacegroup": 14
}
]
}