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{
"id": "mp-1212650",
"created_at": "2022-09-04T14:42:51.487247Z",
"structure_string": "Fe3 Co1 N1\n1.0\n3.675335 0.000000 0.000000\n0.000000 3.675335 0.000000\n0.000000 0.000000 3.675335\nFe Co N\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 N\n",
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{
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{
"id": "mp-1040161",
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"structure_string": "Rb1 Li1 Mg30 O31\n1.0\n8.556477 0.000000 0.000000\n0.000000 8.613820 0.000000\n0.000000 0.000000 8.691571\nRb Li Mg O\n1 1 30 31\ndirect\n0.500000 0.007573 0.000000 Rb\n0.000000 0.026030 0.000000 Li\n0.000000 0.005627 0.500000 Mg\n0.500000 0.002041 0.500000 Mg\n0.000000 0.481205 0.000000 Mg\n0.500000 0.502141 0.000000 Mg\n0.000000 0.497225 0.500000 Mg\n0.500000 0.498709 0.500000 Mg\n0.242905 0.997403 0.249893 Mg\n0.757095 0.997403 0.249893 Mg\n0.242905 0.997403 0.750107 Mg\n0.757095 0.997403 0.750107 Mg\n0.248905 0.500878 0.249679 Mg\n0.751095 0.500878 0.249679 Mg\n0.248905 0.500878 0.750321 Mg\n0.751095 0.500878 0.750321 Mg\n0.267612 0.750838 0.000000 Mg\n0.732388 0.750838 0.000000 Mg\n0.252776 0.750642 0.500000 Mg\n0.747224 0.750642 0.500000 Mg\n0.245257 0.248938 0.000000 Mg\n0.754743 0.248938 0.000000 Mg\n0.250543 0.248381 0.500000 Mg\n0.749457 0.248381 0.500000 Mg\n0.000000 0.755549 0.271377 Mg\n0.500000 0.749141 0.256890 Mg\n0.000000 0.755549 0.728623 Mg\n0.500000 0.749141 0.743110 Mg\n0.000000 0.243494 0.248908 Mg\n0.500000 0.252832 0.253055 Mg\n0.000000 0.243494 0.751092 Mg\n0.500000 0.252832 0.746945 Mg\n0.500000 0.723717 0.000000 O\n0.000000 0.744693 0.500000 O\n0.500000 0.742708 0.500000 O\n0.000000 0.254037 0.000000 O\n0.500000 0.283034 0.000000 O\n0.000000 0.255013 0.500000 O\n0.500000 0.255845 0.500000 O\n0.245630 0.748448 0.247940 O\n0.754370 0.748448 0.247940 O\n0.245630 0.748448 0.752060 O\n0.754370 0.748448 0.752060 O\n0.249253 0.249547 0.246164 O\n0.750747 0.249547 0.246164 O\n0.249253 0.249547 0.753836 O\n0.750747 0.249547 0.753836 O\n0.211852 0.980226 0.000000 O\n0.788148 0.980226 0.000000 O\n0.245902 0.999295 0.500000 O\n0.754098 0.999295 0.500000 O\n0.237138 0.510182 0.000000 O\n0.762862 0.510182 0.000000 O\n0.247311 0.499567 0.500000 O\n0.752689 0.499567 0.500000 O\n0.000000 0.997928 0.265408 O\n0.500000 0.996666 0.278176 O\n0.000000 0.997928 0.734592 O\n0.500000 0.996666 0.721824 O\n0.000000 0.507080 0.245135 O\n0.500000 0.501888 0.254555 O\n0.000000 0.507080 0.754865 O\n0.500000 0.501888 0.745445 O\n",
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"formula_full": "Rb1 Li1 Mg30 O31",
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"spacegroup": 25
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{
"id": "mp-1194100",
"created_at": "2022-09-04T14:42:51.545394Z",
"structure_string": "Mn12 O16\n1.0\n-3.168957 0.000000 0.000000\n0.000000 0.000000 -12.023490\n0.000000 -10.829455 0.000000\nMn O\n12 16\ndirect\n0.248626 0.250000 0.555294 Mn\n0.751374 0.750000 0.444706 Mn\n0.248626 0.750000 0.944706 Mn\n0.751374 0.250000 0.055294 Mn\n0.745526 0.465627 0.623767 Mn\n0.254474 0.965627 0.376233 Mn\n0.745526 0.534373 0.876233 Mn\n0.254474 0.034373 0.123767 Mn\n0.254474 0.534373 0.376233 Mn\n0.745526 0.034373 0.623767 Mn\n0.254474 0.465627 0.123767 Mn\n0.745526 0.965627 0.876233 Mn\n0.242514 0.500000 0.750000 O\n0.757486 0.000000 0.250000 O\n0.757486 0.500000 0.250000 O\n0.242514 0.000000 0.750000 O\n0.748689 0.250000 0.645800 O\n0.251311 0.750000 0.354200 O\n0.748689 0.750000 0.854200 O\n0.251311 0.250000 0.145800 O\n0.247721 0.404634 0.517412 O\n0.752279 0.904634 0.482588 O\n0.247721 0.595366 0.982588 O\n0.752279 0.095366 0.017412 O\n0.752279 0.595366 0.482588 O\n0.247721 0.095366 0.517412 O\n0.752279 0.404634 0.017412 O\n0.247721 0.904634 0.982588 O\n",
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"density": 3.683272828814417,
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"formula_full": "Mn12 O16",
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"energy": -240.2880031,
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},
{
"id": "mp-1183204",
"created_at": "2022-09-04T14:42:52.006235Z",
"structure_string": "Ba2 Cd1 Hg1\n1.0\n0.000000 4.251412 4.251412\n4.251412 0.000000 4.251412\n4.251412 4.251412 0.000000\nBa Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
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"density": 6.349535495150193,
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"volume": 153.68432634610235,
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"formula_full": "Ba2 Cd1 Hg1",
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},
{
"id": "mp-766393",
"created_at": "2022-09-04T14:42:52.111255Z",
"structure_string": "Li7 Ti11 O24\n1.0\n8.962533 5.174327 0.000000\n-8.962533 5.174327 0.000000\n0.000000 3.445384 4.869150\nLi Ti O\n7 11 24\ndirect\n0.788313 0.458167 0.130209 Li\n0.458167 0.788313 0.130209 Li\n0.500000 0.500000 0.000000 Li\n0.541833 0.211687 0.869791 Li\n0.211687 0.541833 0.869791 Li\n0.124042 0.124042 0.128020 Li\n0.875958 0.875958 0.871980 Li\n0.500000 0.000000 0.500000 Ti\n0.657076 0.820626 0.521137 Ti\n0.500000 0.500000 0.500000 Ti\n0.179374 0.342924 0.478863 Ti\n0.342924 0.179374 0.478863 Ti\n0.000000 0.500000 0.500000 Ti\n0.166122 0.833878 0.500000 Ti\n0.833878 0.166122 0.500000 Ti\n0.165870 0.834130 0.000000 Ti\n0.834130 0.165870 0.000000 Ti\n0.820626 0.657076 0.521137 Ti\n0.771124 0.254673 0.736246 O\n0.745327 0.228876 0.263754 O\n0.595330 0.927602 0.714802 O\n0.597379 0.930803 0.262761 O\n0.750852 0.750852 0.714761 O\n0.736996 0.736996 0.287098 O\n0.440999 0.595061 0.717557 O\n0.254673 0.771124 0.736246 O\n0.595061 0.440999 0.717557 O\n0.404939 0.559001 0.282443 O\n0.559001 0.404939 0.282443 O\n0.228876 0.745327 0.263754 O\n0.263004 0.263004 0.712902 O\n0.249148 0.249148 0.285239 O\n0.069197 0.402621 0.737239 O\n0.072398 0.404670 0.285198 O\n0.402621 0.069197 0.737239 O\n0.404670 0.072398 0.285198 O\n0.919694 0.105538 0.738071 O\n0.105538 0.919694 0.738071 O\n0.894462 0.080306 0.261929 O\n0.080306 0.894462 0.261929 O\n0.927602 0.595330 0.714802 O\n0.930803 0.597379 0.262761 O\n",
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"formula_full": "Li7 Ti11 O24",
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{
"id": "mp-998198",
"created_at": "2022-09-04T14:42:52.628182Z",
"structure_string": "Rb1 Ca1 Br3\n1.0\n4.061888 4.060041 0.000000\n-4.061888 4.060041 0.000000\n0.000000 0.008830 5.740419\nRb Ca Br\n1 1 3\ndirect\n0.001636 0.001636 0.998102 Rb\n0.504852 0.504852 0.483013 Ca\n0.504395 0.001539 0.485819 Br\n0.492299 0.492299 0.983957 Br\n0.001539 0.504395 0.485819 Br\n",
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{
"id": "mp-775155",
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"structure_string": "Li12 Fe3 O3 F15\n1.0\n2.577151 -4.463756 0.000000\n2.577151 4.463756 0.000000\n0.000000 0.000000 14.433778\nLi Fe O F\n12 3 3 15\ndirect\n0.122335 0.552222 0.497962 Li\n0.447778 0.570113 0.831295 Li\n0.770938 0.557353 0.173462 Li\n0.429887 0.877665 0.164629 Li\n0.793701 0.886104 0.000963 Li\n0.764305 0.917082 0.508035 Li\n0.082918 0.847223 0.841369 Li\n0.113896 0.907597 0.334297 Li\n0.786415 0.229062 0.840129 Li\n0.092403 0.206299 0.667630 Li\n0.152777 0.235695 0.174702 Li\n0.442647 0.213585 0.506795 Li\n0.779981 0.529731 0.660208 Fe\n0.749750 0.220019 0.326874 Fe\n0.470269 0.250250 0.993541 Fe\n0.737278 0.539692 0.918882 O\n0.802414 0.262722 0.585549 O\n0.460308 0.197586 0.252215 O\n0.079507 0.529091 0.756954 F\n0.086082 0.543997 0.244345 F\n0.456003 0.542084 0.577678 F\n0.470909 0.550416 0.090287 F\n0.449584 0.920493 0.423621 F\n0.457916 0.913918 0.911011 F\n0.813494 0.551706 0.413207 F\n0.805341 0.866715 0.748826 F\n0.811189 0.922217 0.248896 F\n0.738211 0.186506 0.079874 F\n0.077783 0.888972 0.582230 F\n0.133285 0.938626 0.082159 F\n0.111028 0.188811 0.915563 F\n0.061374 0.194659 0.415492 F\n0.448294 0.261789 0.746540 F\n",
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{
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"structure_string": "Hf4 Al8\n1.0\n2.624055 -4.544996 0.000000\n2.624055 4.544996 0.000000\n0.000000 0.000000 8.727153\nHf Al\n4 8\ndirect\n0.333333 0.666667 0.436319 Hf\n0.666667 0.333333 0.936319 Hf\n0.666667 0.333333 0.563681 Hf\n0.333333 0.666667 0.063681 Hf\n0.170569 0.341139 0.750000 Al\n0.829431 0.170569 0.250000 Al\n0.341139 0.170569 0.250000 Al\n0.658861 0.829431 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.829431 0.658861 0.250000 Al\n0.170569 0.829431 0.750000 Al\n",
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"formula_full": "Hf4 Al8",
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{
"id": "mp-1196809",
"created_at": "2022-09-04T14:42:51.506032Z",
"structure_string": "Pr3 Mn18 Sn18\n1.0\n-2.756900 4.580247 14.292551\n2.756900 -4.580247 14.292551\n2.756900 4.580247 -14.292551\nPr Mn Sn\n3 18 18\ndirect\n0.169126 0.669126 0.500000 Pr\n0.830874 0.330874 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.751224 0.500000 0.251224 Mn\n0.248776 0.500000 0.748776 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.083561 0.833552 0.250009 Mn\n0.416457 0.166448 0.250009 Mn\n0.583543 0.833552 0.749991 Mn\n0.916439 0.166448 0.749991 Mn\n0.834567 0.333380 0.001090 Mn\n0.667711 0.666620 0.501187 Mn\n0.332289 0.833476 0.998910 Mn\n0.165433 0.166524 0.498813 Mn\n0.165433 0.666620 0.998910 Mn\n0.332289 0.333380 0.498813 Mn\n0.667711 0.166524 0.001090 Mn\n0.834567 0.833476 0.501187 Mn\n0.056282 0.556282 0.500000 Sn\n0.943718 0.443718 0.500000 Sn\n0.555429 0.555429 0.000000 Sn\n0.444571 0.444571 0.000000 Sn\n0.112191 0.112191 0.000000 Sn\n0.887809 0.887809 0.000000 Sn\n0.609977 0.109977 0.500000 Sn\n0.390023 0.890023 0.500000 Sn\n0.224475 0.224475 0.000000 Sn\n0.775525 0.775525 0.000000 Sn\n0.719019 0.219019 0.500000 Sn\n0.280981 0.780981 0.500000 Sn\n0.664648 0.000000 0.664648 Sn\n0.335352 0.000000 0.335352 Sn\n0.830443 0.666125 0.164318 Sn\n0.498193 0.333875 0.164318 Sn\n0.501807 0.666125 0.835682 Sn\n0.169557 0.333875 0.835682 Sn\n",
"nsites": 39,
"nelements": 3,
"elements": [
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"Mn",
"Sn"
],
"chemical_system": "Mn-Pr-Sn",
"density": 8.162073771189183,
"density_atomic": 0.05402377809078768,
"volume": 721.9043424630536,
"volume_molar": 11.147204014276292,
"formula_full": "Pr3 Mn18 Sn18",
"formula_reduced": "Pr(MnSn)6",
"formula_anonymous": "AB6C6",
"energy": -255.95287648,
"energy_per_atom": -6.562894268717948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.95287648,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.6960355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.938000Z",
"spacegroup": 71
},
{
"id": "mp-1096890",
"created_at": "2022-09-04T14:42:51.505868Z",
"structure_string": "Cr4 N8\n1.0\n4.387294 3.763474 0.000000\n-4.387294 3.763474 0.000000\n0.000000 3.122900 6.232076\nCr N\n4 8\ndirect\n0.211129 0.215059 0.777299 Cr\n0.784941 0.788871 0.222701 Cr\n0.218882 0.581315 0.364843 Cr\n0.418685 0.781118 0.635157 Cr\n0.209987 0.790013 0.500000 N\n0.942096 0.057904 0.000000 N\n0.723676 0.865619 0.451900 N\n0.134381 0.276324 0.548100 N\n0.369948 0.479666 0.808893 N\n0.520334 0.630052 0.191107 N\n0.002009 0.616318 0.234509 N\n0.383682 0.997991 0.765491 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.5822735711497757,
"density_atomic": 0.058308631843715514,
"volume": 205.80143317654188,
"volume_molar": 10.328043326657241,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -105.21210084999998,
"energy_per_atom": -8.767675070833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.32410085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.454000Z",
"spacegroup": 5
},
{
"id": "mp-1073369",
"created_at": "2022-09-04T14:42:51.506482Z",
"structure_string": "Mg4 Si8\n1.0\n3.668918 0.000000 0.000000\n-1.766001 5.674978 0.000000\n-0.330224 -2.625330 10.717073\nMg Si\n4 8\ndirect\n0.435789 0.487498 0.645202 Mg\n0.227790 0.965840 0.868143 Mg\n0.772210 0.034160 0.131857 Mg\n0.564211 0.512502 0.354798 Mg\n0.547115 0.595448 0.913349 Si\n0.088005 0.809768 0.581216 Si\n0.911995 0.190232 0.418784 Si\n0.452885 0.404552 0.086651 Si\n0.731509 0.089249 0.621130 Si\n0.909055 0.334331 0.827482 Si\n0.090945 0.665669 0.172518 Si\n0.268491 0.910751 0.378870 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3955050687418966,
"density_atomic": 0.05377777991044231,
"volume": 223.14048701868964,
"volume_molar": 11.198195184012516,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.831837830000005,
"energy_per_atom": -3.9859864858333336,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -48.39983783,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0028118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.327000Z",
"spacegroup": 2
}
]
}