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{
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{
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"formula_full": "Li4 Mn3 Cr1 P4 O16",
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{
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"created_at": "2022-09-04T14:42:08.370341Z",
"structure_string": "V3 Ni1 O8\n1.0\n5.392429 0.000000 0.000000\n0.013414 5.651705 0.000000\n0.091960 0.136154 7.096578\nV Ni O\n3 1 8\ndirect\n0.008464 0.923821 0.877986 V\n0.500020 0.576505 0.371817 V\n0.997459 0.427555 0.628668 V\n0.497528 0.085575 0.124363 Ni\n0.315826 0.946824 0.919166 O\n0.435570 0.866401 0.333664 O\n0.924547 0.622951 0.819264 O\n0.822630 0.534693 0.429110 O\n0.323521 0.462975 0.571060 O\n0.437750 0.418483 0.177329 O\n0.939645 0.117957 0.679899 O\n0.845440 0.016260 0.067678 O\n",
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{
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"structure_string": "Te2 P2 H2 O10\n1.0\n5.485546 -0.054631 0.047057\n-2.192929 7.685567 -0.051425\n-0.663180 -2.163899 4.926550\nTe P H O\n2 2 2 10\ndirect\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.356075 0.226487 0.663398 P\n0.643925 0.773513 0.336602 P\n0.038439 0.337886 0.368221 H\n0.961561 0.662114 0.631779 H\n0.048661 0.717662 0.830843 O\n0.191292 0.362050 0.685799 O\n0.355210 0.660111 0.311266 O\n0.249189 0.057915 0.377623 O\n0.339160 0.150125 0.888270 O\n0.660840 0.849875 0.111730 O\n0.750811 0.942085 0.622377 O\n0.644790 0.339889 0.688734 O\n0.808708 0.637950 0.314201 O\n0.951339 0.282338 0.169157 O\n",
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{
"id": "mp-756803",
"created_at": "2022-09-04T14:40:23.786333Z",
"structure_string": "Li3 Fe4 Ni1 O8\n1.0\n2.973743 5.209842 0.000000\n-2.973743 5.209842 0.000000\n0.000000 3.419102 4.915267\nLi Fe Ni O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Ni\n0.253677 0.253677 0.265637 O\n0.263601 0.750756 0.737307 O\n0.750756 0.263601 0.737307 O\n0.742244 0.742244 0.266180 O\n0.257756 0.257756 0.733820 O\n0.249244 0.736399 0.262693 O\n0.736399 0.249244 0.262693 O\n0.746323 0.746323 0.734363 O\n",
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{
"id": "mp-756802",
"created_at": "2022-09-04T14:43:55.139745Z",
"structure_string": "Mn3 Fe1 Ni2 P6 O24\n1.0\n7.270796 -4.281953 0.000000\n7.270796 4.281953 0.000000\n4.749048 0.000000 6.974679\nMn Fe Ni P O\n3 1 2 6 24\ndirect\n0.142038 0.142038 0.142038 Mn\n0.358667 0.358667 0.358667 Mn\n0.642141 0.642141 0.642141 Mn\n0.857156 0.857156 0.857156 Fe\n0.999251 0.999251 0.999251 Ni\n0.500790 0.500790 0.500790 Ni\n0.454171 0.749354 0.044181 P\n0.749354 0.044181 0.454171 P\n0.044181 0.454171 0.749354 P\n0.960264 0.542376 0.250428 P\n0.250428 0.960264 0.542376 P\n0.542376 0.250428 0.960264 P\n0.502876 0.316735 0.120425 O\n0.120425 0.502876 0.316735 O\n0.252856 0.908834 0.062026 O\n0.316735 0.120425 0.502876 O\n0.611610 0.812837 0.009897 O\n0.440778 0.584666 0.245476 O\n0.908834 0.062026 0.252856 O\n0.584666 0.245476 0.440778 O\n0.992648 0.385019 0.186209 O\n0.245476 0.440778 0.584666 O\n0.944237 0.742225 0.092410 O\n0.186209 0.992648 0.385019 O\n0.812837 0.009897 0.611610 O\n0.062026 0.252856 0.908834 O\n0.760425 0.553171 0.414121 O\n0.009897 0.611610 0.812837 O\n0.414121 0.760425 0.553171 O\n0.092410 0.944237 0.742225 O\n0.553171 0.414121 0.760425 O\n0.385019 0.186209 0.992648 O\n0.686379 0.885762 0.487559 O\n0.742225 0.092410 0.944237 O\n0.885762 0.487559 0.686379 O\n0.487559 0.686379 0.885762 O\n",
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{
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"structure_string": "K6 Ge2 P2 C2 O14\n1.0\n7.344572 0.000000 0.000000\n0.000000 5.598451 0.000000\n0.000000 0.239771 10.002423\nK Ge P C O\n6 2 2 2 14\ndirect\n0.250000 0.762875 0.917022 K\n0.001872 0.255758 0.739663 K\n0.498128 0.255758 0.739663 K\n0.501872 0.744242 0.260337 K\n0.998128 0.744242 0.260337 K\n0.750000 0.237125 0.082978 K\n0.750000 0.778035 0.628404 Ge\n0.250000 0.221965 0.371596 Ge\n0.250000 0.709444 0.582450 P\n0.750000 0.290556 0.417550 P\n0.750000 0.737951 0.926825 C\n0.250000 0.262049 0.073175 C\n0.250000 0.268220 0.942325 O\n0.750000 0.943396 0.862472 O\n0.750000 0.540260 0.861193 O\n0.077675 0.769971 0.666008 O\n0.422325 0.769971 0.666008 O\n0.250000 0.434268 0.554245 O\n0.750000 0.148312 0.554959 O\n0.250000 0.851688 0.445041 O\n0.750000 0.565732 0.445755 O\n0.577675 0.230029 0.333992 O\n0.922325 0.230029 0.333992 O\n0.250000 0.459740 0.138807 O\n0.250000 0.056604 0.137528 O\n0.750000 0.731780 0.057675 O\n",
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{
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{
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{
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{
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"structure_string": "Sr8 Ca4 I24\n1.0\n7.419568 0.000000 0.000000\n0.000000 8.223150 0.000000\n0.000000 0.000000 27.454573\nSr Ca I\n8 4 24\ndirect\n0.000000 0.250000 0.046886 Sr\n0.000000 0.750000 0.285853 Sr\n0.000000 0.250000 0.714147 Sr\n0.000000 0.750000 0.953114 Sr\n0.500000 0.250000 0.214147 Sr\n0.500000 0.250000 0.546886 Sr\n0.500000 0.750000 0.785853 Sr\n0.500000 0.750000 0.453114 Sr\n0.000000 0.250000 0.380456 Ca\n0.000000 0.750000 0.619544 Ca\n0.500000 0.250000 0.880456 Ca\n0.500000 0.750000 0.119544 Ca\n0.248793 0.582354 0.040012 I\n0.248793 0.082354 0.959988 I\n0.261450 0.583806 0.201758 I\n0.261450 0.083806 0.798242 I\n0.236693 0.567176 0.372301 I\n0.236693 0.067176 0.627699 I\n0.263307 0.567176 0.872301 I\n0.263307 0.067176 0.127699 I\n0.238550 0.083806 0.298242 I\n0.238550 0.583806 0.701758 I\n0.251207 0.082354 0.459988 I\n0.251207 0.582354 0.540012 I\n0.748793 0.417646 0.459988 I\n0.748793 0.917646 0.540012 I\n0.761450 0.416194 0.298242 I\n0.761450 0.916194 0.701758 I\n0.736693 0.432824 0.127699 I\n0.736693 0.932824 0.872301 I\n0.763307 0.932824 0.372301 I\n0.763307 0.432824 0.627699 I\n0.738550 0.416194 0.798242 I\n0.738550 0.916194 0.201758 I\n0.751207 0.917646 0.040012 I\n0.751207 0.417646 0.959988 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 3.873099731371065,
"density_atomic": 0.02149171017984577,
"volume": 1675.06446433284,
"volume_molar": 28.020761073017677,
"formula_full": "Sr8 Ca4 I24",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy": -127.07896001,
"energy_per_atom": -3.529971111388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.98296001,
"band_gap": 3.6605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.323000Z",
"spacegroup": 60
},
{
"id": "mp-756797",
"created_at": "2022-09-04T14:42:46.732582Z",
"structure_string": "Li2 Ni2 Sn2 O8\n1.0\n-2.911592 3.104341 4.408010\n2.911592 -3.104341 4.408010\n2.911592 3.104341 -4.408010\nLi Ni Sn O\n2 2 2 8\ndirect\n0.624067 0.874067 0.750000 Li\n0.375933 0.125933 0.250000 Li\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.755542 0.269918 0.014376 O\n0.781484 0.740090 0.041394 O\n0.198696 0.740090 0.458606 O\n0.755542 0.741165 0.485624 O\n0.244458 0.258835 0.514376 O\n0.218516 0.259910 0.958606 O\n0.801304 0.259910 0.541394 O\n0.244458 0.730082 0.985624 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ni",
"Sn",
"O"
],
"chemical_system": "Li-Ni-O-Sn",
"density": 5.175195575612559,
"density_atomic": 0.08784671686362673,
"volume": 159.36850573179194,
"volume_molar": 6.855282673055128,
"formula_full": "Li2 Ni2 Sn2 O8",
"formula_reduced": "LiNiSnO4",
"formula_anonymous": "ABCD4",
"energy": -87.51370653000001,
"energy_per_atom": -6.250979037857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.93570653,
"band_gap": 0.3462,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.129000Z",
"spacegroup": 74
}
]
}