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{
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{
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"structure_string": "H32 Se8 N8 O20\n1.0\n7.064243 0.000000 0.000000\n0.000000 7.551961 0.000000\n0.000000 0.000000 13.538686\nH Se N O\n32 8 8 20\ndirect\n0.210726 0.629974 0.953518 H\n0.710726 0.870026 0.046482 H\n0.789274 0.129974 0.546482 H\n0.289274 0.370026 0.453518 H\n0.135153 0.632082 0.076069 H\n0.635153 0.867918 0.923931 H\n0.864847 0.132082 0.423931 H\n0.364847 0.367918 0.576069 H\n0.070576 0.793984 0.993055 H\n0.570576 0.706016 0.006945 H\n0.929424 0.293984 0.506945 H\n0.429424 0.206016 0.493055 H\n0.984156 0.582562 0.980079 H\n0.484156 0.917438 0.019921 H\n0.015844 0.082562 0.519921 H\n0.515844 0.417438 0.480079 H\n0.632722 0.247303 0.253697 H\n0.132722 0.252697 0.746303 H\n0.367278 0.747303 0.246303 H\n0.867278 0.752697 0.753697 H\n0.600428 0.456563 0.290860 H\n0.100428 0.043437 0.709140 H\n0.399572 0.956563 0.209140 H\n0.899572 0.543437 0.790860 H\n0.545595 0.401053 0.170285 H\n0.045595 0.098947 0.829715 H\n0.454405 0.901053 0.329715 H\n0.954405 0.598947 0.670285 H\n0.407509 0.334406 0.266935 H\n0.907509 0.165594 0.733065 H\n0.592491 0.834406 0.233065 H\n0.092491 0.665594 0.766935 H\n0.147960 0.174781 0.034459 Se\n0.647960 0.325219 0.965541 Se\n0.852040 0.674781 0.465541 Se\n0.352040 0.825219 0.534459 Se\n0.957903 0.992512 0.225777 Se\n0.457903 0.507488 0.774223 Se\n0.042097 0.492512 0.274223 Se\n0.542097 0.007488 0.725777 Se\n0.099791 0.658631 0.002039 N\n0.599791 0.841369 0.997961 N\n0.900209 0.158631 0.497961 N\n0.400209 0.341369 0.502039 N\n0.546412 0.359171 0.244371 N\n0.046412 0.140829 0.755629 N\n0.453588 0.859171 0.255629 N\n0.953588 0.640829 0.744371 N\n0.326484 0.067737 0.094130 O\n0.826484 0.432263 0.905870 O\n0.673516 0.567737 0.405870 O\n0.173516 0.932263 0.594130 O\n0.058883 0.023679 0.954560 O\n0.558883 0.476321 0.045440 O\n0.941117 0.523679 0.545440 O\n0.441117 0.976321 0.454560 O\n0.959524 0.179182 0.131033 O\n0.459524 0.320818 0.868967 O\n0.040476 0.679182 0.368967 O\n0.540476 0.820818 0.631033 O\n0.795702 0.088486 0.300839 O\n0.295702 0.411514 0.699161 O\n0.204298 0.588486 0.199161 O\n0.704298 0.911514 0.800839 O\n0.833684 0.837243 0.163786 O\n0.333684 0.662757 0.836214 O\n0.166316 0.337243 0.336214 O\n0.666316 0.162757 0.663786 O\n",
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{
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"structure_string": "Fe10 O14 F6\n1.0\n4.648302 0.000000 0.000000\n0.000000 4.648444 0.000000\n0.000000 0.000000 15.287417\nFe O F\n10 14 6\ndirect\n0.984181 0.717292 0.806473 Fe\n0.025770 0.773778 0.000000 Fe\n0.984181 0.717292 0.193527 Fe\n0.004137 0.753480 0.399030 Fe\n0.004137 0.753480 0.600970 Fe\n0.504137 0.246520 0.899030 Fe\n0.484181 0.282708 0.306473 Fe\n0.504137 0.246520 0.100970 Fe\n0.525770 0.226222 0.500000 Fe\n0.484181 0.282708 0.693527 Fe\n0.205598 0.552714 0.903308 O\n0.205598 0.552714 0.096692 O\n0.175825 0.565349 0.299585 O\n0.175825 0.565349 0.700415 O\n0.675825 0.434651 0.799585 O\n0.675825 0.434651 0.200415 O\n0.705598 0.447286 0.403308 O\n0.705598 0.447286 0.596692 O\n0.326091 0.066918 0.000000 O\n0.309048 0.051520 0.401364 O\n0.309048 0.051520 0.598636 O\n0.809048 0.948480 0.901364 O\n0.809048 0.948480 0.098636 O\n0.826091 0.933082 0.500000 O\n0.211058 0.545647 0.500000 F\n0.711058 0.454353 0.000000 F\n0.289751 0.049190 0.796718 F\n0.289751 0.049190 0.203282 F\n0.789751 0.950810 0.296718 F\n0.789751 0.950810 0.703282 F\n",
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{
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"structure_string": "Cs1 Mg6 Bi1\n1.0\n3.566113 -6.252636 0.000000\n3.566113 6.252636 0.000000\n0.000000 0.000000 5.318559\nCs Mg Bi\n1 6 1\ndirect\n0.832893 0.167107 0.500000 Cs\n0.337287 0.170959 0.500000 Mg\n0.829041 0.662713 0.500000 Mg\n0.200357 0.344547 0.000000 Mg\n0.655453 0.799643 0.000000 Mg\n0.647502 0.352498 0.000000 Mg\n0.160399 0.839601 0.000000 Mg\n0.337071 0.662929 0.500000 Bi\n",
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{
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{
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{
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"structure_string": "V4 Cu6 Pb2 Cl4 O16\n1.0\n-4.854860 5.086821 5.352101\n4.854860 -5.086821 5.352101\n4.854860 5.086821 -5.352101\nV Cu Pb Cl O\n4 6 2 4 16\ndirect\n0.812432 0.062432 0.250000 V\n0.812432 0.562432 0.750000 V\n0.187568 0.937568 0.750000 V\n0.187568 0.437568 0.250000 V\n0.000000 0.000000 0.000000 Cu\n0.443729 0.743350 0.700379 Cu\n0.556271 0.256650 0.299621 Cu\n0.957029 0.756650 0.200379 Cu\n0.000000 0.500000 0.500000 Cu\n0.042971 0.243350 0.799621 Cu\n0.500000 0.750000 0.250000 Pb\n0.500000 0.250000 0.750000 Pb\n0.742940 0.081689 0.661251 Cl\n0.420438 0.581689 0.838749 Cl\n0.257060 0.918311 0.338749 Cl\n0.579562 0.418311 0.161251 Cl\n0.395961 0.624520 0.444984 O\n0.818091 0.037869 0.045711 O\n0.818091 0.772379 0.780221 O\n0.604039 0.375480 0.555016 O\n0.179536 0.450977 0.055016 O\n0.181909 0.962131 0.954289 O\n0.604039 0.049023 0.228559 O\n0.992158 0.537869 0.719779 O\n0.179536 0.124520 0.728559 O\n0.007842 0.727621 0.545711 O\n0.820464 0.549023 0.944984 O\n0.820464 0.875480 0.271441 O\n0.992158 0.272379 0.454289 O\n0.395961 0.950977 0.771441 O\n0.181909 0.227621 0.219779 O\n0.007842 0.462131 0.280221 O\n",
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"volume": 528.6977448564197,
"volume_molar": 9.949663246937268,
"formula_full": "V4 Cu6 Pb2 Cl4 O16",
"formula_reduced": "V2Cu3Pb(ClO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -205.03521214,
"energy_per_atom": -6.407350379375,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -184.78721214,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.245000Z",
"spacegroup": 72
},
{
"id": "mp-1186521",
"created_at": "2022-09-04T14:41:05.261647Z",
"structure_string": "Pm6 Ho2\n1.0\n3.650508 -6.322865 0.000000\n3.650508 6.322865 0.000000\n0.000000 0.000000 5.924354\nPm Ho\n6 2\ndirect\n0.167518 0.335036 0.250000 Pm\n0.664964 0.832482 0.250000 Pm\n0.167518 0.832482 0.250000 Pm\n0.832482 0.664964 0.750000 Pm\n0.335036 0.167518 0.750000 Pm\n0.832482 0.167518 0.750000 Pm\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Ho"
],
"chemical_system": "Ho-Pm",
"density": 7.285203606227088,
"density_atomic": 0.02925174483404709,
"volume": 273.4879592785361,
"volume_molar": 20.587287336756155,
"formula_full": "Pm6 Ho2",
"formula_reduced": "Pm3Ho",
"formula_anonymous": "AB3",
"energy": -37.4649525,
"energy_per_atom": -4.6831190625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.4649525,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0335498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.243000Z",
"spacegroup": 194
},
{
"id": "mp-1103164",
"created_at": "2022-09-04T14:40:20.696434Z",
"structure_string": "Ca2 Ga1 Cl1 O8\n1.0\n6.518635 -3.104292 0.000000\n6.518635 3.104292 0.000000\n5.040314 0.000000 5.169571\nCa Ga Cl O\n2 1 1 8\ndirect\n0.307954 0.307954 0.307954 Ca\n0.692046 0.692046 0.692046 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cl\n0.919615 0.269448 0.689594 O\n0.689594 0.919615 0.269448 O\n0.269448 0.689594 0.919615 O\n0.080385 0.730552 0.310406 O\n0.310406 0.080385 0.730552 O\n0.730552 0.310406 0.080385 O\n0.176648 0.176648 0.176648 O\n0.823352 0.823352 0.823352 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Ga-O",
"density": 2.486814925627792,
"density_atomic": 0.05735582304265265,
"volume": 209.22025634740174,
"volume_molar": 10.499615279727808,
"formula_full": "Ca2 Ga1 Cl1 O8",
"formula_reduced": "Ca2GaClO8",
"formula_anonymous": "ABC2D8",
"energy": -59.45983423,
"energy_per_atom": -4.9549861858333335,
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"energy_uncorrected": -53.96383423,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.243000Z",
"spacegroup": 148
}
]
}