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{
"id": "mp-1183708",
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{
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"updated_at": "2021-11-28T01:34:23.761000Z",
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{
"id": "mp-1018066",
"created_at": "2022-09-04T14:46:57.203877Z",
"structure_string": "Cr1 Sn1 Rh2\n1.0\n-2.053977 2.053977 3.653248\n2.053977 -2.053977 3.653248\n2.053977 2.053977 -3.653248\nCr Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Sn\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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"elements": [
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"volume": 61.64960507046616,
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"formula_full": "Cr1 Sn1 Rh2",
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"updated_at": "2021-11-28T01:37:45.446000Z",
"spacegroup": 139
},
{
"id": "mp-1093862",
"created_at": "2022-09-04T14:40:34.439943Z",
"structure_string": "Cr1 Si2 Tc1\n1.0\n-4.725313 4.994644 7.085090\n4.725313 -4.994644 7.085090\n4.725313 4.994644 -7.085090\nCr Si Tc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.255760 0.255760 Si\n0.000000 0.744240 0.744240 Si\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cr-Si-Tc",
"density": 0.5118326392142047,
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"volume": 668.868097828271,
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"formula_full": "Cr1 Si2 Tc1",
"formula_reduced": "CrSi2Tc",
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"updated_at": "2021-11-28T01:34:58.785000Z",
"spacegroup": 71
},
{
"id": "mp-8937",
"created_at": "2022-09-04T14:41:15.841749Z",
"structure_string": "Cr1 Si2\n1.0\n-1.541466 1.541466 3.767757\n1.541466 -1.541466 3.767757\n1.541466 1.541466 -3.767757\nCr Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.662965 0.662965 0.000000 Si\n0.337035 0.337035 0.000000 Si\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cr-Si",
"density": 5.015722573893226,
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"volume": 35.8105323060981,
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"formula_full": "Cr1 Si2",
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"band_gap": 0.0,
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"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.434000Z",
"spacegroup": 139
},
{
"id": "mp-1096636",
"created_at": "2022-09-04T14:45:26.520276Z",
"structure_string": "Cr1 Si1 Tc2\n1.0\n-4.748848 4.801783 7.920046\n4.748848 -4.801783 7.920046\n4.748848 4.801783 -7.920046\nCr Si Tc\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.230118 0.000000 0.230118 Tc\n0.769882 0.000000 0.769882 Tc\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.6346116881673789,
"density_atomic": 0.005537088911982381,
"volume": 722.4012587812908,
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"formula_full": "Cr1 Si1 Tc2",
"formula_reduced": "CrSiTc2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.995000Z",
"spacegroup": 71
},
{
"id": "mp-865791",
"created_at": "2022-09-04T14:46:21.767905Z",
"structure_string": "Cr1 Si1 Ru2\n1.0\n0.000000 2.965946 2.965946\n2.965946 0.000000 2.965946\n2.965946 2.965946 0.000000\nCr Si Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cr-Ru-Si",
"density": 8.980895278864484,
"density_atomic": 0.07665496268015168,
"volume": 52.18187916534884,
"volume_molar": 7.856165536376051,
"formula_full": "Cr1 Si1 Ru2",
"formula_reduced": "CrSiRu2",
"formula_anonymous": "ABC2",
"energy": -35.32500462,
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"updated_at": "2021-11-28T01:37:29.181000Z",
"spacegroup": 225
},
{
"id": "mp-1097121",
"created_at": "2022-09-04T14:48:13.488858Z",
"structure_string": "Cr1 Si1 Os2\n1.0\n-4.473877 5.117683 7.130879\n4.473877 -5.117683 7.130879\n4.473877 5.117683 -7.130879\nCr Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.253025 0.253025 Os\n0.000000 0.746975 0.746975 Os\n",
"nsites": 4,
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"elements": [
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"density": 1.1710015858021028,
"density_atomic": 0.006124907180867467,
"volume": 653.0711212236661,
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"formula_full": "Cr1 Si1 Os2",
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"updated_at": "2021-11-28T01:38:46.228000Z",
"spacegroup": 71
},
{
"id": "mp-39540",
"created_at": "2022-09-04T14:45:24.025822Z",
"structure_string": "Cr1 Si1 H12 O6 F6\n1.0\n4.256597 -4.804041 0.000000\n4.256597 4.804041 0.000000\n-1.165297 0.000000 6.311855\nCr Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Si\n0.826090 0.317466 0.234416 H\n0.937297 0.588314 0.789705 H\n0.789705 0.937297 0.588314 H\n0.765584 0.173910 0.682534 H\n0.682534 0.765584 0.173910 H\n0.411686 0.210295 0.062703 H\n0.588314 0.789705 0.937297 H\n0.317466 0.234416 0.826090 H\n0.234416 0.826090 0.317466 H\n0.210295 0.062703 0.411686 H\n0.062703 0.411686 0.210295 H\n0.173910 0.682534 0.765584 H\n0.940068 0.307817 0.145740 O\n0.854260 0.059932 0.692183 O\n0.692183 0.854260 0.059932 O\n0.307817 0.145740 0.940068 O\n0.145740 0.940068 0.307817 O\n0.059932 0.692183 0.854260 O\n0.696592 0.676719 0.433380 F\n0.676719 0.433380 0.696592 F\n0.566620 0.303408 0.323281 F\n0.433380 0.696592 0.676719 F\n0.323281 0.566620 0.303408 F\n0.303408 0.323281 0.566620 F\n",
"nsites": 26,
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"elements": [
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],
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"volume": 258.1405606317262,
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"formula_full": "Cr1 Si1 H12 O6 F6",
"formula_reduced": "CrSiH12(OF)6",
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"energy": -145.24131487,
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{
"id": "mp-1061769",
"created_at": "2022-09-04T14:43:11.946950Z",
"structure_string": "Cr1 Se2\n1.0\n1.729591 2.986598 0.000000\n-1.729591 2.986598 0.000000\n0.000000 0.966888 11.753184\nCr Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.313220 0.313220 0.127057 Se\n0.686780 0.686780 0.872943 Se\n",
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"formula_full": "Cr1 Se2",
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{
"id": "mp-1009581",
"created_at": "2022-09-04T14:43:04.217739Z",
"structure_string": "Cr1 Se2\n1.0\n1.759946 -3.048315 0.000000\n1.759946 3.048315 0.000000\n0.000000 0.000000 5.889183\nCr Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.753634 Se\n0.333333 0.666667 0.246366 Se\n",
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{
"id": "mp-775202",
"created_at": "2022-09-04T14:40:32.196434Z",
"structure_string": "Cr1 Sb3 P6 O24\n1.0\n7.773919 -4.311181 0.000000\n7.773919 4.311181 0.000000\n5.383068 0.000000 7.074085\nCr Sb P O\n1 3 6 24\ndirect\n0.142843 0.142843 0.142843 Cr\n0.856750 0.856750 0.856750 Sb\n0.643537 0.643537 0.643537 Sb\n0.356486 0.356486 0.356486 Sb\n0.533076 0.962950 0.248943 P\n0.248943 0.533076 0.962950 P\n0.962950 0.248943 0.533076 P\n0.038731 0.754274 0.457495 P\n0.754274 0.457495 0.038731 P\n0.457495 0.038731 0.754274 P\n0.487701 0.866806 0.722731 O\n0.866806 0.722731 0.487701 O\n0.720199 0.940207 0.076297 O\n0.722731 0.487701 0.866806 O\n0.560766 0.781087 0.424279 O\n0.366471 0.988719 0.223766 O\n0.076297 0.720199 0.940207 O\n0.424279 0.560766 0.781087 O\n0.781087 0.424279 0.560766 O\n0.013861 0.771540 0.635975 O\n0.059544 0.923513 0.283026 O\n0.771540 0.635975 0.013861 O\n0.223766 0.366471 0.988719 O\n0.940207 0.076297 0.720199 O\n0.988719 0.223766 0.366471 O\n0.217615 0.573231 0.443661 O\n0.573231 0.443661 0.217615 O\n0.923513 0.283026 0.059544 O\n0.635975 0.013861 0.771540 O\n0.443661 0.217615 0.573231 O\n0.275318 0.516187 0.132413 O\n0.283026 0.059544 0.923513 O\n0.132413 0.275318 0.516187 O\n0.516187 0.132413 0.275318 O\n",
"nsites": 34,
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],
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"formula_full": "Cr1 Sb3 P6 O24",
"formula_reduced": "CrSb3(PO4)6",
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"energy": -253.60232094,
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"updated_at": "2021-11-28T01:35:01.175000Z",
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}
]
}