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{
"id": "mp-865631",
"created_at": "2022-09-04T14:48:00.579134Z",
"structure_string": "Li2 Ni2 O4\n1.0\n-1.401672 -2.427771 -0.001215\n1.540143 -2.507196 -0.066531\n1.256029 -0.721495 9.508650\nLi Ni O\n2 2 4\ndirect\n0.749552 0.500192 0.249941 Li\n0.250454 0.499792 0.750068 Li\n0.500027 0.999947 0.500035 Ni\n0.999978 0.000049 0.999962 Ni\n0.386349 0.226227 0.112872 O\n0.886523 0.229153 0.612707 O\n0.113486 0.770819 0.387317 O\n0.613630 0.773820 0.887098 O\n",
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{
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},
{
"id": "mp-21253",
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"structure_string": "Eu1 Mg1\n1.0\n4.106210 0.000000 0.000000\n0.000000 4.106210 0.000000\n0.000000 0.000000 4.106210\nEu Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Eu-Mg",
"density": 4.227674760904157,
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"volume": 69.23464487791307,
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"formula_full": "Eu1 Mg1",
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"formula_anonymous": "AB",
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.823000Z",
"spacegroup": 221
},
{
"id": "mp-1227316",
"created_at": "2022-09-04T14:46:39.782784Z",
"structure_string": "Be1 Zn1 S2\n1.0\n6.075690 -1.827632 0.000000\n6.075690 1.827632 0.000000\n5.525919 0.000000 3.117446\nBe Zn S\n1 1 2\ndirect\n0.500451 0.500451 0.500451 Be\n0.001032 0.001032 0.001032 Zn\n0.131495 0.131495 0.131495 S\n0.617023 0.617023 0.617023 S\n",
"nsites": 4,
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"elements": [
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"S"
],
"chemical_system": "Be-S-Zn",
"density": 3.3231201000247226,
"density_atomic": 0.05777589688596085,
"volume": 69.23302303545846,
"volume_molar": 10.423275248996333,
"formula_full": "Be1 Zn1 S2",
"formula_reduced": "BeZnS2",
"formula_anonymous": "ABC2",
"energy": -17.78368312,
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"total_magnetization": 9.4e-05,
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"updated_at": "2021-11-28T01:37:44.725000Z",
"spacegroup": 160
},
{
"id": "mp-975897",
"created_at": "2022-09-04T14:42:06.665720Z",
"structure_string": "Hf2 Ru1 Rh1\n1.0\n0.000000 3.259018 3.259018\n3.259018 0.000000 3.259018\n3.259018 3.259018 0.000000\nHf Ru Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hf-Rh-Ru",
"density": 13.455109450775206,
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"volume": 69.22935304108353,
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"formula_full": "Hf2 Ru1 Rh1",
"formula_reduced": "Hf2RuRh",
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"energy": -39.85423513,
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"energy_uncorrected": -39.85423513,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.219000Z",
"spacegroup": 225
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{
"id": "mp-861652",
"created_at": "2022-09-04T14:44:51.750668Z",
"structure_string": "Li1 Lu1 Pt2\n1.0\n0.000000 3.259003 3.259003\n3.259003 0.000000 3.259003\n3.259003 3.259003 0.000000\nLi Lu Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
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"elements": [
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"Lu",
"Pt"
],
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"density": 13.722035845718676,
"density_atomic": 0.05777975751840018,
"volume": 69.22839713763398,
"volume_molar": 10.422578803800322,
"formula_full": "Li1 Lu1 Pt2",
"formula_reduced": "LiLuPt2",
"formula_anonymous": "ABC2",
"energy": -22.47085043,
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"band_gap": 0.0,
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"total_magnetization": 0.0024423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.669000Z",
"spacegroup": 225
},
{
"id": "mp-569247",
"created_at": "2022-09-04T14:43:13.801623Z",
"structure_string": "Zr1 Fe2 Si2\n1.0\n-1.925428 1.925428 4.668282\n1.925428 -1.925428 4.668282\n1.925428 1.925428 -4.668282\nZr Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.371572 0.371572 0.000000 Si\n0.628428 0.628428 0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-Zr",
"density": 6.214693672585031,
"density_atomic": 0.07222679832781126,
"volume": 69.22638294593666,
"volume_molar": 8.337820448121882,
"formula_full": "Zr1 Fe2 Si2",
"formula_reduced": "Zr(FeSi)2",
"formula_anonymous": "AB2C2",
"energy": -39.47010513,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.344000Z",
"spacegroup": 139
},
{
"id": "mp-985296",
"created_at": "2022-09-04T14:47:06.055541Z",
"structure_string": "Ag3 Pd1\n1.0\n-2.057197 2.057197 4.089181\n2.057197 -2.057197 4.089181\n2.057197 2.057197 -4.089181\nAg Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 10.315595590074151,
"density_atomic": 0.057784572034371824,
"volume": 69.2226291408837,
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"formula_full": "Ag3 Pd1",
"formula_reduced": "Ag3Pd",
"formula_anonymous": "AB3",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:53.679000Z",
"spacegroup": 139
},
{
"id": "mp-865148",
"created_at": "2022-09-04T14:46:01.036143Z",
"structure_string": "Pa1 Al1 Tc2\n1.0\n0.000000 3.258824 3.258824\n3.258824 0.000000 3.258824\n3.258824 3.258824 0.000000\nPa Al Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
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"elements": [
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"Al",
"Tc"
],
"chemical_system": "Al-Pa-Tc",
"density": 10.892031751947897,
"density_atomic": 0.05778927918452978,
"volume": 69.21699070215782,
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"formula_full": "Pa1 Al1 Tc2",
"formula_reduced": "PaAlTc2",
"formula_anonymous": "ABC2",
"energy": -35.4188821,
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"total_magnetization": 2.67e-05,
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"updated_at": "2021-11-28T01:37:19.553000Z",
"spacegroup": 225
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{
"id": "mp-30599",
"created_at": "2022-09-04T14:47:28.060649Z",
"structure_string": "Ti2 Cu3\n1.0\n-1.567992 1.567992 7.037536\n1.567992 -1.567992 7.037536\n1.567992 1.567992 -7.037536\nTi Cu\n2 3\ndirect\n0.604869 0.604869 0.000000 Ti\n0.395131 0.395131 0.000000 Ti\n0.000000 0.000000 0.000000 Cu\n0.795008 0.795008 0.000000 Cu\n0.204992 0.204992 0.000000 Cu\n",
"nsites": 5,
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"density": 6.870863870956951,
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"formula_full": "Ti2 Cu3",
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"updated_at": "2021-11-28T01:38:14.186000Z",
"spacegroup": 139
},
{
"id": "mp-510670",
"created_at": "2022-09-04T14:44:58.485675Z",
"structure_string": "Fe2 H2 O4\n1.0\n3.060091 0.000000 0.000000\n0.000000 4.484512 0.000000\n0.000000 0.000000 5.043163\nFe H O\n2 2 4\ndirect\n0.000000 0.723025 0.010225 Fe\n0.500000 0.276975 0.510225 Fe\n0.000000 0.813865 0.491545 H\n0.500000 0.186135 0.991545 H\n0.000000 0.994404 0.368415 O\n0.500000 0.005596 0.868415 O\n0.000000 0.510153 0.661614 O\n0.500000 0.489847 0.161614 O\n",
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{
"id": "mp-631464",
"created_at": "2022-09-04T14:39:24.602748Z",
"structure_string": "K1 Be1 Pt1\n1.0\n0.000000 3.258577 3.258577\n3.258577 0.000000 3.258577\n3.258577 3.258577 0.000000\nK Be Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Pt\n",
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"density": 5.8356448726356875,
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"volume": 69.20125315304828,
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"formula_full": "K1 Be1 Pt1",
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"updated_at": "2021-11-28T01:34:23.952000Z",
"spacegroup": 216
}
]
}