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{
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{
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{
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{
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"structure_string": "As8 O12\n1.0\n7.025003 0.000000 0.000000\n0.000000 7.025003 0.000000\n0.000000 0.000000 8.221958\nAs O\n8 12\ndirect\n0.774272 0.452410 0.104805 As\n0.225728 0.547590 0.104805 As\n0.274272 0.952410 0.395195 As\n0.725728 0.047590 0.395195 As\n0.452410 0.225728 0.895195 As\n0.547590 0.774272 0.895195 As\n0.952410 0.725728 0.604805 As\n0.047590 0.274272 0.604805 As\n0.683071 0.341743 0.918274 O\n0.316929 0.658257 0.918274 O\n0.183071 0.841743 0.581726 O\n0.816929 0.158257 0.581726 O\n0.341743 0.316929 0.081726 O\n0.658257 0.683071 0.081726 O\n0.841743 0.816929 0.418274 O\n0.158257 0.183071 0.418274 O\n0.000000 0.500000 0.501487 O\n0.500000 0.000000 0.998513 O\n0.500000 0.000000 0.498513 O\n0.000000 0.500000 0.001487 O\n",
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{
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"structure_string": "Na2 Zn2 As2 H8 O12\n1.0\n6.005600 0.000000 0.000000\n0.150334 6.220456 0.000000\n0.933280 0.732147 7.979999\nNa Zn As H O\n2 2 2 8 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.699325 0.768122 0.394078 Zn\n0.300675 0.231878 0.605922 Zn\n0.180994 0.739460 0.606396 As\n0.819006 0.260540 0.393604 As\n0.809937 0.647564 0.899273 H\n0.190063 0.352436 0.100727 H\n0.756440 0.829965 0.773089 H\n0.243560 0.170035 0.226911 H\n0.985129 0.398829 0.844903 H\n0.014871 0.601171 0.155097 H\n0.873635 0.354920 0.038945 H\n0.126365 0.645080 0.961055 H\n0.370084 0.742968 0.430675 O\n0.629916 0.257032 0.569325 O\n0.903870 0.753393 0.571458 O\n0.096130 0.246607 0.428542 O\n0.228311 0.942146 0.730901 O\n0.771689 0.057854 0.269099 O\n0.211038 0.496460 0.736307 O\n0.788962 0.503540 0.263693 O\n0.736813 0.791012 0.896163 O\n0.263187 0.208988 0.103837 O\n0.846736 0.348097 0.921771 O\n0.153264 0.651903 0.078229 O\n",
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"formula_full": "Na2 Zn2 As2 H8 O12",
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{
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"structure_string": "Ba4 H12 Pt2\n1.0\n3.015165 -7.266360 0.000000\n3.015165 7.266360 0.000000\n0.000000 0.000000 6.029183\nBa H Pt\n4 12 2\ndirect\n0.357847 0.642153 0.000000 Ba\n0.857847 0.142153 0.500000 Ba\n0.642153 0.357847 0.000000 Ba\n0.142153 0.857847 0.500000 Ba\n0.002934 0.502934 0.250000 H\n0.497066 0.997066 0.750000 H\n0.997066 0.497066 0.750000 H\n0.502934 0.002934 0.250000 H\n0.114858 0.885142 0.000000 H\n0.614858 0.385142 0.500000 H\n0.885142 0.114858 0.000000 H\n0.385142 0.614858 0.500000 H\n0.801103 0.801103 0.195230 H\n0.198897 0.198897 0.804770 H\n0.698897 0.698897 0.695230 H\n0.301103 0.301103 0.304770 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Na8 Ti4 Si16 H8 O52\n1.0\n7.446428 0.000000 0.000000\n0.000000 8.787016 0.000000\n0.000000 0.000000 16.530264\nNa Ti Si H O\n8 4 16 8 52\ndirect\n0.620427 0.307560 0.602535 Na\n0.879573 0.192440 0.102535 Na\n0.879573 0.807560 0.397465 Na\n0.620427 0.692440 0.897465 Na\n0.379573 0.692440 0.397465 Na\n0.120427 0.807560 0.897465 Na\n0.120427 0.192440 0.602535 Na\n0.379573 0.307560 0.102535 Na\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.122538 0.840311 0.580448 Si\n0.377462 0.659689 0.080448 Si\n0.377462 0.340311 0.419552 Si\n0.122538 0.159689 0.919552 Si\n0.877462 0.159689 0.419552 Si\n0.622538 0.340311 0.919552 Si\n0.622538 0.659689 0.580448 Si\n0.877462 0.840311 0.080448 Si\n0.258440 0.559830 0.657201 Si\n0.241560 0.940170 0.157201 Si\n0.241560 0.059830 0.342799 Si\n0.258440 0.440170 0.842799 Si\n0.741560 0.440170 0.342799 Si\n0.758440 0.059830 0.842799 Si\n0.758440 0.940170 0.657201 Si\n0.741560 0.559830 0.157201 Si\n0.843928 0.318121 0.744627 H\n0.656072 0.181879 0.244627 H\n0.656072 0.818121 0.255373 H\n0.843928 0.681879 0.755373 H\n0.156072 0.681879 0.255373 H\n0.343928 0.818121 0.755373 H\n0.343928 0.181879 0.744627 H\n0.156072 0.318121 0.244627 H\n0.200100 0.741154 0.659277 O\n0.299900 0.758846 0.159277 O\n0.299900 0.241154 0.340723 O\n0.200100 0.258846 0.840723 O\n0.799900 0.258846 0.340723 O\n0.700100 0.241154 0.840723 O\n0.700100 0.758846 0.659277 O\n0.799900 0.741154 0.159277 O\n0.269526 0.964113 0.551195 O\n0.230474 0.535887 0.051195 O\n0.230474 0.464113 0.448805 O\n0.269526 0.035887 0.948805 O\n0.730474 0.035887 0.448805 O\n0.769526 0.464113 0.948805 O\n0.769526 0.535887 0.551195 O\n0.730474 0.964113 0.051195 O\n0.058341 0.720699 0.511085 O\n0.441659 0.779301 0.011085 O\n0.441659 0.220699 0.488915 O\n0.058341 0.279301 0.988915 O\n0.941659 0.279301 0.488915 O\n0.558341 0.220699 0.988915 O\n0.558341 0.779301 0.511085 O\n0.941659 0.720699 0.011085 O\n0.958973 0.949589 0.616153 O\n0.541027 0.550411 0.116153 O\n0.541027 0.449589 0.383847 O\n0.958973 0.050411 0.883847 O\n0.041027 0.050411 0.383847 O\n0.458973 0.449589 0.883847 O\n0.458973 0.550411 0.616153 O\n0.041027 0.949589 0.116153 O\n0.115026 0.458903 0.606522 O\n0.384974 0.041097 0.106522 O\n0.384974 0.958903 0.393478 O\n0.115026 0.541097 0.893478 O\n0.884974 0.541097 0.393478 O\n0.615026 0.958903 0.893478 O\n0.615026 0.041097 0.606522 O\n0.884974 0.458903 0.106522 O\n0.272995 0.500000 0.750000 O\n0.227005 0.000000 0.250000 O\n0.727005 0.500000 0.250000 O\n0.772995 0.000000 0.750000 O\n0.874946 0.287734 0.688697 O\n0.625054 0.212266 0.188697 O\n0.625054 0.787734 0.311303 O\n0.874946 0.712266 0.811303 O\n0.125054 0.712266 0.311303 O\n0.374946 0.787734 0.811303 O\n0.374946 0.212266 0.688697 O\n0.125054 0.287734 0.188697 O\n",
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"energy_uncorrected": -41.30256944,
"band_gap": 3.3212,
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"updated_at": "2021-11-28T01:35:11.484000Z",
"spacegroup": 156
},
{
"id": "mp-1042970",
"created_at": "2022-09-04T14:41:03.190734Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n1.558651 6.990631 0.000000\n-1.558651 6.990631 0.000000\n0.000000 5.441242 7.709688\nCa Fe O\n2 4 8\ndirect\n0.655360 0.655360 0.829303 Ca\n0.344640 0.344640 0.170697 Ca\n0.369676 0.369676 0.818168 Fe\n0.863315 0.863315 0.469429 Fe\n0.136685 0.136685 0.530571 Fe\n0.630324 0.630324 0.181832 Fe\n0.134274 0.134274 0.313746 O\n0.544020 0.544020 0.692825 O\n0.455980 0.455980 0.307175 O\n0.865726 0.865726 0.686254 O\n0.842600 0.842600 0.992153 O\n0.239138 0.239138 0.619199 O\n0.157400 0.157400 0.007847 O\n0.760862 0.760862 0.380801 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.265100200952094,
"density_atomic": 0.08332896273622764,
"volume": 168.00881158590778,
"volume_molar": 7.226947944933254,
"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -105.87789323,
"energy_per_atom": -7.562706659285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -91.35789323,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.787000Z",
"spacegroup": 12
},
{
"id": "mp-1105546",
"created_at": "2022-09-04T14:41:01.560356Z",
"structure_string": "La1 Fe4 Cu3 O12\n1.0\n-3.754026 3.759325 -3.749864\n3.754016 -3.759341 -3.749870\n-3.754010 -3.759324 -3.749881\nLa Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.144313 0.832828 0.688516 O\n0.478657 0.167173 0.688515 O\n0.521343 0.832827 0.311485 O\n0.855687 0.167172 0.311484 O\n0.687906 0.854427 0.833478 O\n0.687906 0.521383 0.166523 O\n0.312094 0.478617 0.833477 O\n0.312094 0.145573 0.166522 O\n0.167247 0.311508 0.521246 O\n0.832755 0.311508 0.855737 O\n0.167245 0.688492 0.144263 O\n0.832753 0.688492 0.478754 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-O",
"density": 5.843527797861923,
"density_atomic": 0.09448188571813158,
"volume": 211.6807877826034,
"volume_molar": 6.373857501072631,
"formula_full": "La1 Fe4 Cu3 O12",
"formula_reduced": "LaFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -144.11789677000002,
"energy_per_atom": -7.205894838500001,
"energy_above_hull": null,
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"energy_uncorrected": -126.84989677000002,
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"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.681000Z",
"spacegroup": 204
}
]
}