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{
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{
"id": "mp-304",
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"structure_string": "Ca8 Ge4\n1.0\n4.855452 0.000000 0.000000\n0.000000 7.678138 0.000000\n0.000000 0.000000 9.100631\nCa Ge\n8 4\ndirect\n0.750000 0.346544 0.074115 Ca\n0.250000 0.653456 0.925885 Ca\n0.750000 0.846544 0.425885 Ca\n0.250000 0.153456 0.574115 Ca\n0.750000 0.480171 0.677202 Ca\n0.250000 0.519829 0.322798 Ca\n0.750000 0.980171 0.822798 Ca\n0.250000 0.019829 0.177202 Ca\n0.750000 0.747667 0.105558 Ge\n0.250000 0.252333 0.894442 Ge\n0.750000 0.247667 0.394442 Ge\n0.250000 0.752333 0.605558 Ge\n",
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{
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"structure_string": "Ca10 Ni2 N8\n1.0\n8.941094 0.000000 0.000000\n0.000000 7.053197 0.000000\n0.000000 0.000000 6.221792\nCa Ni N\n10 2 8\ndirect\n0.551848 0.512539 0.268057 Ca\n0.948152 0.512539 0.268057 Ca\n0.551848 0.987461 0.268057 Ca\n0.948152 0.987461 0.268057 Ca\n0.448152 0.487461 0.731943 Ca\n0.051848 0.487461 0.731943 Ca\n0.448152 0.012539 0.731943 Ca\n0.051848 0.012539 0.731943 Ca\n0.750000 0.750000 0.748158 Ca\n0.250000 0.250000 0.251842 Ca\n0.750000 0.250000 0.959111 Ni\n0.250000 0.750000 0.040889 Ni\n0.750000 0.004351 0.998875 N\n0.750000 0.495649 0.998875 N\n0.250000 0.995649 0.001125 N\n0.250000 0.504351 0.001125 N\n0.537669 0.750000 0.537137 N\n0.962331 0.750000 0.537137 N\n0.462331 0.250000 0.462863 N\n0.037669 0.250000 0.462863 N\n",
"nsites": 20,
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"formula_full": "Ca10 Ni2 N8",
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},
{
"id": "mp-1186154",
"created_at": "2022-09-04T14:46:09.784323Z",
"structure_string": "Na1 Ni1 O3\n1.0\n3.821156 0.000000 0.000000\n0.000000 3.821156 0.000000\n0.000000 0.000000 3.821156\nNa Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Na1 Ni1 O3",
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"energy": -25.69412891,
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"spacegroup": 221
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{
"id": "mp-1223198",
"created_at": "2022-09-04T14:45:57.705759Z",
"structure_string": "La2 Ga6 Co20\n1.0\n0.000000 5.684028 5.827318\n5.632658 0.000000 5.827318\n5.632658 5.684028 0.000000\nLa Ga Co\n2 6 20\ndirect\n0.751742 0.751742 0.748258 La\n0.251742 0.251742 0.248258 La\n0.551834 0.197159 0.448166 Ga\n0.197159 0.551834 0.802841 Ga\n0.943879 0.297980 0.702020 Ga\n0.297980 0.943879 0.056121 Ga\n0.446175 0.801346 0.553825 Ga\n0.801346 0.446175 0.198654 Ga\n0.059683 0.934688 0.702244 Co\n0.934688 0.059683 0.303385 Co\n0.562958 0.435627 0.800893 Co\n0.435627 0.562958 0.200522 Co\n0.799478 0.199107 0.564373 Co\n0.199107 0.799478 0.437042 Co\n0.696615 0.297756 0.065312 Co\n0.297756 0.696615 0.940317 Co\n0.997758 0.997758 0.002242 Co\n0.498885 0.498885 0.501115 Co\n0.447900 0.203314 0.796686 Co\n0.203314 0.447900 0.552100 Co\n0.936025 0.715318 0.063975 Co\n0.715318 0.936025 0.284682 Co\n0.560848 0.798957 0.201043 Co\n0.798957 0.560848 0.439152 Co\n0.061134 0.289470 0.938866 Co\n0.289470 0.061134 0.710530 Co\n0.057050 0.705572 0.294428 Co\n0.705572 0.057050 0.942950 Co\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Co-Ga-La",
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"formula_full": "La2 Ga6 Co20",
"formula_reduced": "LaGa3Co10",
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"spacegroup": 42
},
{
"id": "mp-1185792",
"created_at": "2022-09-04T14:45:57.724493Z",
"structure_string": "Mg3 Tl1\n1.0\n-2.247721 2.247721 4.608875\n2.247721 -2.247721 4.608875\n2.247721 2.247721 -4.608875\nMg Tl\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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"elements": [
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"density": 4.943750872249487,
"density_atomic": 0.042945757179683755,
"volume": 93.14074923080574,
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"formula_full": "Mg3 Tl1",
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"spacegroup": 139
},
{
"id": "mp-530879",
"created_at": "2022-09-04T14:45:57.729620Z",
"structure_string": "Ba12 Ti12 O27\n1.0\n4.009588 5.757594 0.000000\n-4.009588 5.757594 0.000000\n0.000000 0.488133 17.295755\nBa Ti O\n12 12 27\ndirect\n0.877595 0.374419 0.582380 Ba\n0.374419 0.877595 0.582380 Ba\n0.120450 0.626647 0.750901 Ba\n0.873898 0.378885 0.915850 Ba\n0.621115 0.126102 0.084150 Ba\n0.373353 0.879550 0.249099 Ba\n0.122405 0.625581 0.417620 Ba\n0.626647 0.120450 0.750901 Ba\n0.378885 0.873898 0.915850 Ba\n0.126102 0.621115 0.084150 Ba\n0.879550 0.373353 0.249099 Ba\n0.625581 0.122405 0.417620 Ba\n0.615544 0.615544 0.745278 Ti\n0.375301 0.375301 0.917535 Ti\n0.116271 0.116271 0.078126 Ti\n0.873773 0.873773 0.250068 Ti\n0.616029 0.616029 0.412036 Ti\n0.126227 0.126227 0.749932 Ti\n0.384456 0.384456 0.254722 Ti\n0.883729 0.883729 0.921874 Ti\n0.624699 0.624699 0.082465 Ti\n0.126489 0.126489 0.416886 Ti\n0.873511 0.873511 0.583114 Ti\n0.383971 0.383971 0.587964 Ti\n0.120414 0.624332 0.581723 O\n0.878158 0.377275 0.752299 O\n0.620598 0.124013 0.914876 O\n0.379402 0.875987 0.085124 O\n0.753364 0.753364 0.667968 O\n0.502414 0.502414 0.835770 O\n0.002114 0.002114 0.168925 O\n0.753771 0.753771 0.334113 O\n0.253199 0.253199 0.001424 O\n0.500000 0.500000 0.500000 O\n0.498946 0.498946 0.667478 O\n0.000000 0.000000 0.000000 O\n0.624332 0.120414 0.581723 O\n0.375668 0.879586 0.418277 O\n0.377275 0.878158 0.752299 O\n0.124013 0.620598 0.914876 O\n0.875987 0.379402 0.085124 O\n0.622725 0.121842 0.247701 O\n0.246229 0.246229 0.665887 O\n0.997886 0.997886 0.831075 O\n0.497586 0.497586 0.164230 O\n0.246636 0.246636 0.332032 O\n0.746801 0.746801 0.998576 O\n0.000000 0.000000 0.500000 O\n0.121842 0.622725 0.247701 O\n0.879586 0.375668 0.418277 O\n0.501054 0.501054 0.332522 O\n",
"nsites": 51,
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"elements": [
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"density": 5.519385498542413,
"density_atomic": 0.06386455185909196,
"volume": 798.5650648974135,
"volume_molar": 9.429551425158351,
"formula_full": "Ba12 Ti12 O27",
"formula_reduced": "Ba4Ti4O9",
"formula_anonymous": "A4B4C9",
"energy": -407.15388088,
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"spacegroup": 12
},
{
"id": "mp-1235679",
"created_at": "2022-09-04T14:45:57.741597Z",
"structure_string": "Ba2 Li1 Zn2 S2 O2\n1.0\n4.131793 0.028987 -1.271814\n0.105103 6.843361 0.205315\n-0.278626 0.216061 6.425467\nBa Li Zn S O\n2 1 2 2 2\ndirect\n0.585956 0.217802 0.180136 Ba\n0.429464 0.737217 0.821282 Ba\n0.144203 0.507492 0.306193 Li\n0.136607 0.862961 0.270371 Zn\n0.889148 0.240830 0.783097 Zn\n0.687335 0.716657 0.374082 S\n0.297366 0.242120 0.599607 S\n0.993311 0.432340 0.013152 O\n0.986609 0.980081 0.966896 O\n",
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"formula_full": "Ba2 Li1 Zn2 S2 O2",
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{
"id": "mp-1093780",
"created_at": "2022-09-04T14:45:57.749770Z",
"structure_string": "Nb2 Cr1 Ru1\n1.0\n-4.565712 5.292529 7.586841\n4.565712 -5.292529 7.586841\n4.565712 5.292529 -7.586841\nNb Cr Ru\n2 1 1\ndirect\n0.000000 0.255950 0.255950 Nb\n0.000000 0.744050 0.744050 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ru\n",
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"formula_full": "Nb2 Cr1 Ru1",
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{
"id": "mp-558570",
"created_at": "2022-09-04T14:45:57.750205Z",
"structure_string": "Na12 Fe4 O12\n1.0\n5.407276 6.710888 0.000000\n-5.407276 6.710888 0.000000\n0.000000 2.791704 5.541932\nNa Fe O\n12 4 12\ndirect\n0.748656 0.794434 0.615346 Na\n0.646879 0.173271 0.485593 Na\n0.794434 0.748656 0.115346 Na\n0.276558 0.232039 0.033303 Na\n0.983877 0.035551 0.774292 Na\n0.938222 0.365041 0.996043 Na\n0.232039 0.276558 0.533303 Na\n0.035551 0.983877 0.274292 Na\n0.365041 0.938222 0.496043 Na\n0.562594 0.478051 0.054149 Na\n0.478051 0.562594 0.554149 Na\n0.173271 0.646879 0.985593 Na\n0.646346 0.123357 0.044343 Fe\n0.399629 0.877855 0.968051 Fe\n0.877855 0.399629 0.468051 Fe\n0.123357 0.646346 0.544343 Fe\n0.310338 0.769873 0.310578 O\n0.594516 0.992346 0.885091 O\n0.719087 0.467834 0.296654 O\n0.992346 0.594516 0.385091 O\n0.769873 0.310338 0.810578 O\n0.467834 0.719087 0.796654 O\n0.212988 0.457960 0.746164 O\n0.030807 0.227002 0.368560 O\n0.227002 0.030807 0.868560 O\n0.782933 0.987072 0.229272 O\n0.457960 0.212988 0.246164 O\n0.987072 0.782933 0.729272 O\n",
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"formula_full": "Na12 Fe4 O12",
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{
"id": "mp-1177025",
"created_at": "2022-09-04T14:45:57.753118Z",
"structure_string": "Li6 Mn3 Co1 P6 O24\n1.0\n8.506785 0.000000 0.000000\n4.025195 7.526101 0.000000\n4.063781 2.302048 7.167766\nLi Mn Co P O\n6 3 1 6 24\ndirect\n0.990954 0.007778 0.006868 Li\n0.348712 0.750734 0.148923 Li\n0.507125 0.472484 0.508650 Li\n0.662578 0.218193 0.852163 Li\n0.833726 0.662754 0.225235 Li\n0.223897 0.849407 0.657724 Li\n0.140431 0.143847 0.139422 Mn\n0.354028 0.360377 0.361759 Mn\n0.646778 0.640903 0.652470 Mn\n0.853077 0.854965 0.850206 Co\n0.448219 0.052992 0.746912 P\n0.751248 0.443210 0.059747 P\n0.046933 0.744191 0.455558 P\n0.962450 0.251109 0.538150 P\n0.254624 0.550864 0.965321 P\n0.531736 0.963897 0.245160 P\n0.478653 0.136430 0.297377 O\n0.116242 0.323986 0.498573 O\n0.259845 0.056186 0.914869 O\n0.308399 0.535990 0.123648 O\n0.428279 0.241563 0.584914 O\n0.607091 0.035697 0.798124 O\n0.910399 0.251765 0.079498 O\n0.578433 0.439442 0.248635 O\n0.244442 0.581218 0.439437 O\n0.998015 0.192205 0.378256 O\n0.953256 0.091011 0.726481 O\n0.218262 0.378872 0.001664 O\n0.803270 0.604827 0.035623 O\n0.072002 0.885858 0.258652 O\n0.028128 0.805859 0.607192 O\n0.761981 0.405903 0.566732 O\n0.414844 0.575912 0.767175 O\n0.088322 0.737077 0.946321 O\n0.374800 0.975069 0.192483 O\n0.563513 0.773685 0.399473 O\n0.695161 0.471030 0.901197 O\n0.722723 0.958138 0.080947 O\n0.881383 0.685315 0.498969 O\n0.487044 0.889257 0.688494 O\n",
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"formula_full": "Li6 Mn3 Co1 P6 O24",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.087000Z",
"spacegroup": 1
},
{
"id": "mp-1221292",
"created_at": "2022-09-04T14:45:58.639009Z",
"structure_string": "Na2 V1 Cu3 S4\n1.0\n1.935853 7.583850 0.000000\n-1.935853 7.583850 0.000000\n0.000000 2.939513 6.014148\nNa V Cu S\n2 1 3 4\ndirect\n0.493170 0.493170 0.504146 Na\n0.995279 0.995279 0.006708 Na\n0.189377 0.189377 0.471449 V\n0.694842 0.694842 0.978091 Cu\n0.814450 0.814450 0.531429 Cu\n0.312878 0.312878 0.009546 Cu\n0.132983 0.132983 0.201248 S\n0.637460 0.637460 0.694297 S\n0.871579 0.871579 0.797425 S\n0.357235 0.357235 0.305660 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"V",
"Cu",
"S"
],
"chemical_system": "Cu-Na-S-V",
"density": 3.910094467384938,
"density_atomic": 0.056628333702976937,
"volume": 176.59004505503052,
"volume_molar": 10.634501081361359,
"formula_full": "Na2 V1 Cu3 S4",
"formula_reduced": "Na2VCu3S4",
"formula_anonymous": "AB2C3D4",
"energy": -48.98377379,
"energy_per_atom": -4.898377379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.97177379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.299000Z",
"spacegroup": 8
},
{
"id": "mp-1175484",
"created_at": "2022-09-04T14:45:57.733000Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n6.018412 0.015332 -2.496353\n-2.024727 6.146966 0.361789\n-0.275650 -0.216163 7.832276\nLi Mn Co O\n9 2 5 16\ndirect\n0.870843 0.059700 0.313664 Li\n0.869707 0.563480 0.812945 Li\n0.130290 0.936522 0.687054 Li\n0.129155 0.440299 0.186334 Li\n0.378156 0.812690 0.063958 Li\n0.384255 0.320833 0.573585 Li\n0.621843 0.687311 0.436041 Li\n0.615744 0.179167 0.926414 Li\n0.500001 0.750001 0.749999 Li\n0.000029 0.999172 0.995075 Mn\n0.999974 0.500825 0.504937 Mn\n0.259581 0.872534 0.383295 Co\n0.250417 0.374043 0.875201 Co\n0.500001 0.250001 0.249999 Co\n0.740418 0.627464 0.116707 Co\n0.749582 0.125955 0.624800 Co\n0.715021 0.907010 0.040468 O\n0.702707 0.399137 0.533862 O\n0.945079 0.767075 0.411910 O\n0.956654 0.273446 0.911361 O\n0.174709 0.626968 0.762920 O\n0.190034 0.136611 0.259483 O\n0.445315 0.517182 0.162944 O\n0.450481 0.035298 0.639085 O\n0.043346 0.226553 0.588638 O\n0.054922 0.732924 0.088089 O\n0.297294 0.100864 0.966137 O\n0.284978 0.592991 0.459531 O\n0.554685 0.982820 0.337054 O\n0.549520 0.464704 0.860915 O\n0.825292 0.873034 0.737081 O\n0.809967 0.363391 0.240516 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2103962857743955,
"density_atomic": 0.11222372434701251,
"volume": 285.14469811259534,
"volume_molar": 5.366192215630487,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.07883841,
"energy_per_atom": -6.5337137003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.56083841,
"band_gap": 0.8507000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.515000Z",
"spacegroup": 2
}
]
}