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"results": [
{
"id": "mp-10550",
"created_at": "2022-09-04T14:48:29.989462Z",
"structure_string": "Sr1 Mg2 N2\n1.0\n1.821803 -3.155456 0.000000\n1.821803 3.155456 0.000000\n0.000000 0.000000 6.399763\nSr Mg N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.868604 Mg\n0.666667 0.333333 0.131396 Mg\n0.333333 0.666667 0.220537 N\n0.666667 0.333333 0.779463 N\n",
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"volume": 73.57960100624621,
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{
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"structure_string": "Co2 Tc6\n1.0\n2.689010 -4.657501 0.000000\n2.689010 4.657501 0.000000\n0.000000 0.000000 4.302991\nCo Tc\n2 6\ndirect\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.167107 0.334214 0.250000 Tc\n0.665786 0.832893 0.250000 Tc\n0.167107 0.832893 0.250000 Tc\n0.832893 0.665786 0.750000 Tc\n0.334214 0.167107 0.750000 Tc\n0.832893 0.167107 0.750000 Tc\n",
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"elements": [
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"formula_full": "Co2 Tc6",
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"updated_at": "2021-11-28T01:39:38.681000Z",
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},
{
"id": "mp-569082",
"created_at": "2022-09-04T14:48:25.810601Z",
"structure_string": "Sm1 Sb12 Os4\n1.0\n-4.710103 4.710103 4.710103\n4.710103 -4.710103 4.710103\n4.710103 4.710103 -4.710103\nSm Sb Os\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.338318 0.181751 0.843433 Sb\n0.661682 0.818249 0.156567 Sb\n0.661682 0.505114 0.843433 Sb\n0.338318 0.494886 0.156567 Sb\n0.181751 0.843433 0.338318 Sb\n0.818249 0.156567 0.661682 Sb\n0.505114 0.843433 0.661682 Sb\n0.494886 0.156567 0.338318 Sb\n0.843433 0.338318 0.181751 Sb\n0.156567 0.661682 0.818249 Sb\n0.843433 0.661682 0.505114 Sb\n0.156567 0.338318 0.494886 Sb\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Os"
],
"chemical_system": "Os-Sb-Sm",
"density": 9.425096565418498,
"density_atomic": 0.040672204924282494,
"volume": 417.9758641472251,
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"formula_full": "Sm1 Sb12 Os4",
"formula_reduced": "Sm(Sb3Os)4",
"formula_anonymous": "AB4C12",
"energy": -101.68776074,
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"updated_at": "2021-11-28T01:39:22.260000Z",
"spacegroup": 204
},
{
"id": "mp-1423122",
"created_at": "2022-09-04T14:48:25.811605Z",
"structure_string": "Rb4 Sn2 Te10\n1.0\n-4.465011 4.465011 7.849294\n4.465011 -4.465011 7.849294\n4.465011 4.465011 -7.849294\nRb Sn Te\n4 2 10\ndirect\n0.246033 0.246033 0.000000 Rb\n0.746033 0.746033 0.000000 Rb\n0.995674 0.995674 0.000000 Rb\n0.495674 0.495674 0.000000 Rb\n0.250000 0.750000 0.500000 Sn\n0.750000 0.250000 0.500000 Sn\n0.960536 0.460536 0.153740 Te\n0.460536 0.306796 0.500000 Te\n0.806796 0.960536 0.500000 Te\n0.306796 0.806796 0.846260 Te\n0.693204 0.193204 0.153740 Te\n0.193204 0.039464 0.500000 Te\n0.539464 0.693204 0.500000 Te\n0.039464 0.539464 0.846260 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sn",
"Te"
],
"chemical_system": "Rb-Sn-Te",
"density": 4.9218177516855395,
"density_atomic": 0.025561381894947773,
"volume": 625.9442492489975,
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"formula_full": "Rb4 Sn2 Te10",
"formula_reduced": "Rb2SnTe5",
"formula_anonymous": "AB2C5",
"energy": -56.10494623,
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"updated_at": "2021-11-28T01:39:39.231000Z",
"spacegroup": 108
},
{
"id": "mp-1100457",
"created_at": "2022-09-04T14:48:25.802394Z",
"structure_string": "Mg8 Si16\n1.0\n5.982399 0.000000 0.000000\n0.000000 7.226549 0.000000\n0.000000 1.464614 9.760748\nMg Si\n8 16\ndirect\n0.500000 0.956234 0.874723 Mg\n0.000000 0.126166 0.384230 Mg\n0.500000 0.562664 0.601460 Mg\n0.000000 0.502737 0.144640 Mg\n0.000000 0.482708 0.612386 Mg\n0.500000 0.438207 0.108472 Mg\n0.000000 0.868639 0.927636 Mg\n0.500000 0.059791 0.332601 Mg\n0.292109 0.588752 0.852583 Si\n0.800844 0.755838 0.402338 Si\n0.301153 0.178405 0.610350 Si\n0.802382 0.139412 0.100194 Si\n0.202270 0.843659 0.653494 Si\n0.705089 0.807171 0.152612 Si\n0.201659 0.260056 0.841869 Si\n0.706453 0.425234 0.380008 Si\n0.698847 0.178405 0.610350 Si\n0.197618 0.139412 0.100194 Si\n0.707891 0.588752 0.852583 Si\n0.199156 0.755838 0.402338 Si\n0.798341 0.260056 0.841869 Si\n0.293547 0.425234 0.380008 Si\n0.797730 0.843659 0.653494 Si\n0.294911 0.807171 0.152612 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5334715926357676,
"density_atomic": 0.05687505298816954,
"volume": 421.97762883829205,
"volume_molar": 10.588369493480124,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.584851,
"energy_per_atom": -3.982702125,
"energy_above_hull": null,
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"energy_uncorrected": -96.72085099999998,
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"total_magnetization": 3.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.347000Z",
"spacegroup": 6
},
{
"id": "mp-1063245",
"created_at": "2022-09-04T14:48:29.990157Z",
"structure_string": "Sr2 Rh1\n1.0\n0.000000 3.681294 3.681294\n3.681294 0.000000 3.681294\n3.681294 3.681294 0.000000\nSr Rh\n2 1\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Rh"
],
"chemical_system": "Rh-Sr",
"density": 4.629026115057473,
"density_atomic": 0.030066975941971698,
"volume": 99.7772441694803,
"volume_molar": 20.029086967783325,
"formula_full": "Sr2 Rh1",
"formula_reduced": "Sr2Rh",
"formula_anonymous": "AB2",
"energy": -11.1327796,
"energy_per_atom": -3.710926533333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:51.440000Z",
"spacegroup": 225
},
{
"id": "mp-31463",
"created_at": "2022-09-04T14:39:08.141605Z",
"structure_string": "Tb20 Bi12\n1.0\n8.302245 0.000000 0.000000\n0.000000 9.587123 0.000000\n0.000000 0.000000 12.111782\nTb Bi\n20 12\ndirect\n0.352577 0.750000 0.214462 Tb\n0.852577 0.750000 0.285538 Tb\n0.647423 0.250000 0.785538 Tb\n0.147423 0.250000 0.714462 Tb\n0.693559 0.562669 0.057970 Tb\n0.193559 0.937331 0.442030 Tb\n0.306441 0.062669 0.942030 Tb\n0.806441 0.437331 0.557970 Tb\n0.306441 0.437331 0.942030 Tb\n0.806441 0.062669 0.557970 Tb\n0.693559 0.937331 0.057970 Tb\n0.193559 0.562669 0.442030 Tb\n0.475428 0.250000 0.488269 Tb\n0.975428 0.250000 0.011731 Tb\n0.524572 0.750000 0.511731 Tb\n0.024572 0.750000 0.988269 Tb\n0.313170 0.250000 0.219530 Tb\n0.813170 0.250000 0.280470 Tb\n0.686830 0.750000 0.780470 Tb\n0.186830 0.750000 0.719530 Tb\n0.408599 0.750000 0.956943 Bi\n0.908599 0.750000 0.543057 Bi\n0.591401 0.250000 0.043057 Bi\n0.091401 0.250000 0.456943 Bi\n0.564759 0.995502 0.325282 Bi\n0.064759 0.504498 0.174718 Bi\n0.435241 0.495502 0.674718 Bi\n0.935241 0.004498 0.825282 Bi\n0.435241 0.004498 0.674718 Bi\n0.935241 0.495502 0.825282 Bi\n0.564759 0.504498 0.325282 Bi\n0.064759 0.995502 0.174718 Bi\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Bi-Tb",
"density": 9.794557549868808,
"density_atomic": 0.03319388525472277,
"volume": 964.0329763882369,
"volume_molar": 18.14231962841162,
"formula_full": "Tb20 Bi12",
"formula_reduced": "Tb5Bi3",
"formula_anonymous": "A3B5",
"energy": -161.73022626,
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"updated_at": "2021-11-28T01:34:30.245000Z",
"spacegroup": 62
},
{
"id": "mp-1208478",
"created_at": "2022-09-04T14:39:06.322223Z",
"structure_string": "Tb16 Mg4 Rh4\n1.0\n0.000000 6.883996 6.883996\n6.883996 0.000000 6.883996\n6.883996 6.883996 0.000000\nTb Mg Rh\n16 4 4\ndirect\n0.348062 0.348062 0.348062 Tb\n0.348062 0.348062 0.955814 Tb\n0.348062 0.955814 0.348062 Tb\n0.955814 0.348062 0.348062 Tb\n0.813059 0.186941 0.186941 Tb\n0.186941 0.813059 0.813059 Tb\n0.186941 0.813059 0.186941 Tb\n0.813059 0.186941 0.813059 Tb\n0.186941 0.186941 0.813059 Tb\n0.813059 0.813059 0.186941 Tb\n0.935346 0.564654 0.564654 Tb\n0.564654 0.935346 0.935346 Tb\n0.564654 0.935346 0.564654 Tb\n0.935346 0.564654 0.935346 Tb\n0.564654 0.564654 0.935346 Tb\n0.935346 0.935346 0.564654 Tb\n0.579578 0.579578 0.579578 Mg\n0.579578 0.579578 0.261267 Mg\n0.579578 0.261267 0.579578 Mg\n0.261267 0.579578 0.579578 Mg\n0.142398 0.142398 0.142398 Rh\n0.142398 0.142398 0.572805 Rh\n0.142398 0.572805 0.142398 Rh\n0.572805 0.142398 0.142398 Rh\n",
"nsites": 24,
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"density": 7.766612802679243,
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"volume": 652.4568928617168,
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"formula_full": "Tb16 Mg4 Rh4",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:23.910000Z",
"spacegroup": 216
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{
"id": "mp-1518173",
"created_at": "2022-09-04T14:48:29.984805Z",
"structure_string": "Ca2 Ti1 Sb1 O6\n1.0\n0.000000 -4.031850 -4.031850\n4.031850 0.000000 -4.031850\n4.031850 -4.031850 0.000000\nCa Ti Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ti\n-0.000000 0.000000 0.000000 Sb\n0.743413 0.256587 0.256587 O\n0.256587 0.743413 0.743413 O\n0.743413 0.256587 0.743413 O\n0.256587 0.743413 0.256587 O\n0.743413 0.743413 0.256587 O\n0.256587 0.256587 0.743413 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ca-O-Sb-Ti",
"density": 4.380312743160611,
"density_atomic": 0.07628811872902462,
"volume": 131.08201075871327,
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"formula_full": "Ca2 Ti1 Sb1 O6",
"formula_reduced": "Ca2TiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -73.84414996,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.036000Z",
"spacegroup": 225
},
{
"id": "mp-1224407",
"created_at": "2022-09-04T14:48:25.828274Z",
"structure_string": "Ge2 Sb2 Te5\n1.0\n3.066006 6.839136 0.000000\n-3.066006 6.839136 0.000000\n0.000000 6.830977 6.847609\nGe Sb Te\n2 2 5\ndirect\n0.502657 0.502657 0.011044 Ge\n0.715713 0.715713 0.187830 Ge\n0.888130 0.888130 0.417352 Sb\n0.098292 0.098292 0.587873 Sb\n0.600041 0.600041 0.597118 Te\n0.793481 0.793481 0.809803 Te\n0.991676 0.991676 0.006435 Te\n0.204712 0.204712 0.196112 Te\n0.405298 0.405298 0.386433 Te\n",
"nsites": 9,
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"elements": [
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"Sb",
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],
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"density": 5.937337921145016,
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"volume": 287.17272559350346,
"volume_molar": 19.21549528841036,
"formula_full": "Ge2 Sb2 Te5",
"formula_reduced": "Ge2Sb2Te5",
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"energy": -35.86276535,
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"spacegroup": 8
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{
"id": "mp-1217960",
"created_at": "2022-09-04T14:48:25.829284Z",
"structure_string": "Ta1 Be1 B1\n1.0\n-1.630307 -2.823843 0.000000\n-1.630371 2.823880 0.000000\n0.000000 0.000000 -3.262214\nTa Be B\n1 1 1\ndirect\n0.999985 0.000007 0.000000 Ta\n0.333313 0.666680 0.500000 Be\n0.666602 0.333313 0.500000 B\n",
"nsites": 3,
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"density": 11.099066690853173,
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"updated_at": "2021-11-28T01:39:18.153000Z",
"spacegroup": 187
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{
"id": "mp-568493",
"created_at": "2022-09-04T14:48:25.836494Z",
"structure_string": "In12 Sn4 I20\n1.0\n9.058880 0.000000 0.000000\n0.000000 9.091159 0.000000\n0.000000 2.929309 17.533931\nIn Sn I\n12 4 20\ndirect\n0.821672 0.614849 0.249676 In\n0.678328 0.614849 0.749676 In\n0.603958 0.110141 0.249253 In\n0.103958 0.889859 0.250747 In\n0.321672 0.385151 0.250324 In\n0.545514 0.220115 0.972194 In\n0.454486 0.779885 0.027806 In\n0.896042 0.110141 0.749253 In\n0.045514 0.779885 0.527806 In\n0.396042 0.889859 0.750747 In\n0.178328 0.385151 0.750324 In\n0.954486 0.220115 0.472194 In\n0.536659 0.296273 0.585905 Sn\n0.036659 0.703727 0.914095 Sn\n0.463341 0.703727 0.414095 Sn\n0.963341 0.296273 0.085905 Sn\n0.377852 0.614702 0.603728 I\n0.122148 0.614702 0.103728 I\n0.537355 0.251546 0.761276 I\n0.649102 0.454526 0.102632 I\n0.209615 0.006245 0.893754 I\n0.278137 0.131795 0.113275 I\n0.790385 0.993755 0.106246 I\n0.290385 0.006245 0.393754 I\n0.962645 0.251546 0.261276 I\n0.778137 0.868205 0.386725 I\n0.877852 0.385298 0.896272 I\n0.350898 0.545474 0.897368 I\n0.721863 0.868205 0.886725 I\n0.709615 0.993755 0.606246 I\n0.462645 0.748454 0.238724 I\n0.037355 0.748454 0.738724 I\n0.622148 0.385298 0.396272 I\n0.221863 0.131795 0.613275 I\n0.149102 0.545474 0.397368 I\n0.850898 0.454526 0.602632 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"In",
"Sn",
"I"
],
"chemical_system": "I-In-Sn",
"density": 5.0491038007931275,
"density_atomic": 0.02493041152389434,
"volume": 1444.0194846160525,
"volume_molar": 24.155801657057008,
"formula_full": "In12 Sn4 I20",
"formula_reduced": "In3SnI5",
"formula_anonymous": "AB3C5",
"energy": -104.26079178,
"energy_per_atom": -2.896133105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.68079178,
"band_gap": 2.0773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043251,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.904000Z",
"spacegroup": 14
}
]
}