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{
"id": "mp-11887",
"created_at": "2022-09-04T14:41:16.005809Z",
"structure_string": "K2 U3 Te2 O14\n1.0\n7.012077 0.000000 0.000000\n-0.940282 7.057811 0.000000\n-1.712222 -2.549772 7.546628\nK U Te O\n2 3 2 14\ndirect\n0.296745 0.603122 0.155660 K\n0.703255 0.396878 0.844340 K\n0.602093 0.165176 0.240370 U\n0.397907 0.834824 0.759630 U\n0.000000 0.000000 0.000000 U\n0.163236 0.324445 0.491080 Te\n0.836764 0.675555 0.508920 Te\n0.969434 0.763886 0.054962 O\n0.030566 0.236114 0.945038 O\n0.612567 0.394531 0.170970 O\n0.387433 0.605469 0.829030 O\n0.606022 0.948160 0.320852 O\n0.393978 0.051840 0.679148 O\n0.679767 0.003917 0.976076 O\n0.036636 0.820362 0.725088 O\n0.963364 0.179638 0.274912 O\n0.633497 0.735701 0.625758 O\n0.366503 0.264299 0.374242 O\n0.816063 0.410113 0.523759 O\n0.183937 0.589887 0.476241 O\n0.320233 0.996083 0.023924 O\n",
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{
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"structure_string": "K4 I4 O8 F8\n1.0\n6.128462 0.000000 0.000000\n0.000000 8.512514 0.000000\n0.000000 0.000000 8.564248\nK I O F\n4 4 8 8\ndirect\n0.532037 0.786786 0.716112 K\n0.467963 0.286786 0.716112 K\n0.467963 0.213214 0.216112 K\n0.532037 0.713214 0.216112 K\n0.063726 0.496329 0.999721 I\n0.936274 0.996329 0.999721 I\n0.063726 0.003671 0.499721 I\n0.936274 0.503671 0.499721 I\n0.841776 0.703227 0.473293 O\n0.158224 0.296773 0.973293 O\n0.850192 0.465753 0.697708 O\n0.158224 0.203227 0.473293 O\n0.841776 0.796773 0.973293 O\n0.149808 0.534247 0.197708 O\n0.850192 0.034247 0.197708 O\n0.149808 0.965753 0.697708 O\n0.638526 0.078066 0.920058 F\n0.361474 0.921934 0.420058 F\n0.638526 0.421934 0.420058 F\n0.763961 0.073576 0.574809 F\n0.236039 0.573576 0.574809 F\n0.763961 0.426424 0.074809 F\n0.361474 0.578066 0.920058 F\n0.236039 0.926424 0.074809 F\n",
"nsites": 24,
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"density": 3.5084842581808906,
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"volume": 446.7849872805861,
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"formula_full": "K4 I4 O8 F8",
"formula_reduced": "KI(OF)2",
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},
{
"id": "mp-613677",
"created_at": "2022-09-04T14:41:16.013685Z",
"structure_string": "Gd4 Mn4 Ge4\n1.0\n3.883324 0.000000 0.000000\n0.000000 7.035758 0.000000\n0.000000 0.000000 8.062189\nGd Mn Ge\n4 4 4\ndirect\n0.250000 0.522487 0.678979 Gd\n0.250000 0.022487 0.821021 Gd\n0.750000 0.477513 0.321021 Gd\n0.750000 0.977513 0.178979 Gd\n0.750000 0.879087 0.556218 Mn\n0.750000 0.379087 0.943782 Mn\n0.250000 0.620913 0.056218 Mn\n0.250000 0.120913 0.443782 Mn\n0.750000 0.720371 0.889671 Ge\n0.250000 0.279629 0.110329 Ge\n0.750000 0.220371 0.610329 Ge\n0.250000 0.779629 0.389671 Ge\n",
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"volume": 220.27615900868375,
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"formula_full": "Gd4 Mn4 Ge4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "mp-1220905",
"created_at": "2022-09-04T14:41:16.016525Z",
"structure_string": "Na2 Tm2 Ti4 O12\n1.0\n5.307590 0.000000 0.000000\n0.000000 5.521526 0.000000\n0.000000 0.000000 7.603870\nNa Tm Ti O\n2 2 4 12\ndirect\n0.493557 0.713074 0.500000 Na\n0.993557 0.286926 0.000000 Na\n0.019289 0.175717 0.500000 Tm\n0.519289 0.824283 0.000000 Tm\n0.512470 0.265341 0.752870 Ti\n0.012470 0.734659 0.252870 Ti\n0.512470 0.265341 0.247130 Ti\n0.012470 0.734659 0.747130 Ti\n0.186271 0.441617 0.693713 O\n0.278730 0.963734 0.293157 O\n0.778730 0.036266 0.206843 O\n0.686271 0.558383 0.806287 O\n0.778730 0.036266 0.793157 O\n0.686271 0.558383 0.193713 O\n0.186271 0.441617 0.306287 O\n0.278730 0.963734 0.706843 O\n0.920932 0.779076 0.500000 O\n0.611279 0.276377 0.500000 O\n0.111279 0.723623 0.000000 O\n0.420932 0.220924 0.000000 O\n",
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"density_atomic": 0.08975090235156434,
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"formula_full": "Na2 Tm2 Ti4 O12",
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"updated_at": "2021-11-28T01:35:08.180000Z",
"spacegroup": 31
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{
"id": "mp-1023394",
"created_at": "2022-09-04T14:41:16.037240Z",
"structure_string": "Mg12 Al2 V2\n1.0\n4.945600 0.000000 0.000000\n0.000000 6.199256 0.000000\n0.000000 0.000000 10.726383\nMg Al V\n12 2 2\ndirect\n0.000000 0.257793 0.085940 Mg\n0.000000 0.742207 0.085940 Mg\n0.000000 0.500000 0.833274 Mg\n0.500000 0.245029 0.916238 Mg\n0.500000 0.754971 0.916238 Mg\n0.500000 0.500000 0.666058 Mg\n0.000000 0.757793 0.585940 Mg\n0.000000 0.242207 0.585940 Mg\n0.000000 0.000000 0.333274 Mg\n0.500000 0.745029 0.416238 Mg\n0.500000 0.254971 0.416238 Mg\n0.500000 0.000000 0.166058 Mg\n0.000000 0.500000 0.323044 Al\n0.000000 0.000000 0.823044 Al\n0.500000 0.500000 0.173270 V\n0.500000 0.000000 0.673270 V\n",
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"density": 2.2596239863711207,
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"volume": 328.860610532335,
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"formula_full": "Mg12 Al2 V2",
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{
"id": "mp-1345216",
"created_at": "2022-09-04T14:41:16.049065Z",
"structure_string": "Y4 Sb4 O14\n1.0\n0.000000 5.337061 5.337061\n5.337061 0.000000 5.337061\n5.337061 5.337061 0.000000\nY Sb O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.282015 0.282015 0.717985 O\n0.532015 0.532015 0.967985 O\n0.717985 0.282015 0.717985 O\n0.717985 0.282015 0.282015 O\n0.282015 0.717985 0.717985 O\n0.282015 0.717985 0.282015 O\n0.717985 0.717985 0.282015 O\n0.967985 0.532015 0.532015 O\n0.532015 0.967985 0.967985 O\n0.967985 0.967985 0.532015 O\n0.967985 0.532015 0.967985 O\n0.532015 0.967985 0.532015 O\n",
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"formula_full": "Y4 Sb4 O14",
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"spacegroup": 227
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{
"id": "mp-24727",
"created_at": "2022-09-04T14:41:16.066639Z",
"structure_string": "Tm1 H2\n1.0\n0.000000 2.542960 2.542960\n2.542960 0.000000 2.542960\n2.542960 2.542960 0.000000\nTm H\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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{
"id": "mp-760785",
"created_at": "2022-09-04T14:41:16.071372Z",
"structure_string": "Li8 V1 Ni3 P6 O24\n1.0\n7.323913 -4.396895 0.000000\n7.323913 4.396895 0.000000\n4.684247 0.000000 7.143544\nLi V Ni P O\n8 1 3 6 24\ndirect\n0.291247 0.843565 0.643496 Li\n0.843565 0.643496 0.291247 Li\n0.643496 0.291247 0.843565 Li\n0.499541 0.499541 0.499541 Li\n0.982064 0.982064 0.982064 Li\n0.356143 0.697748 0.158702 Li\n0.158702 0.356143 0.697748 Li\n0.697748 0.158702 0.356143 Li\n0.144029 0.144029 0.144029 V\n0.647401 0.647401 0.647401 Ni\n0.853490 0.853490 0.853490 Ni\n0.354077 0.354077 0.354077 Ni\n0.546376 0.955239 0.251786 P\n0.251786 0.546376 0.955239 P\n0.955239 0.251786 0.546376 P\n0.047126 0.753873 0.452821 P\n0.753873 0.452821 0.047126 P\n0.452821 0.047126 0.753873 P\n0.292604 0.531733 0.118375 O\n0.118375 0.292604 0.531733 O\n0.531733 0.118375 0.292604 O\n0.175019 0.386024 0.016662 O\n0.016662 0.175019 0.386024 O\n0.745600 0.897063 0.114657 O\n0.386024 0.016662 0.175019 O\n0.522497 0.779499 0.427956 O\n0.114657 0.745600 0.897063 O\n0.427956 0.522497 0.779499 O\n0.003579 0.829177 0.601312 O\n0.106471 0.895249 0.247122 O\n0.779499 0.427956 0.522497 O\n0.829177 0.601312 0.003579 O\n0.897063 0.114657 0.745600 O\n0.226033 0.577804 0.460641 O\n0.577804 0.460641 0.226033 O\n0.895249 0.247122 0.106471 O\n0.460641 0.226033 0.577804 O\n0.601312 0.003579 0.829177 O\n0.247122 0.106471 0.895249 O\n0.462353 0.881468 0.718506 O\n0.881468 0.718506 0.462353 O\n0.718506 0.462353 0.881468 O\n",
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{
"id": "mp-1068985",
"created_at": "2022-09-04T14:41:16.340969Z",
"structure_string": "Sn1 C1 Cl3\n1.0\n3.826492 -3.214435 0.000000\n3.826492 3.214435 0.000000\n1.126214 0.000000 4.868909\nSn C Cl\n1 1 3\ndirect\n0.498280 0.498280 0.498280 Sn\n0.929884 0.929884 0.929884 C\n0.542067 0.999384 0.999384 Cl\n0.999384 0.999384 0.542067 Cl\n0.999384 0.542067 0.999384 Cl\n",
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{
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"structure_string": "Sb2 Te3\n1.0\n10.524230 -2.166418 0.000000\n10.524230 2.166418 0.000000\n10.078272 0.000000 3.725752\nSb Te\n2 3\ndirect\n0.603278 0.603278 0.603278 Sb\n0.396722 0.396722 0.396722 Sb\n0.784625 0.784625 0.784625 Te\n0.215375 0.215375 0.215375 Te\n0.000000 0.000000 0.000000 Te\n",
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"structure_string": "Na12 P44\n1.0\n9.913741 0.000000 0.000000\n0.000000 10.632049 0.000000\n0.000000 0.000000 12.616773\nNa P\n12 44\ndirect\n0.000000 0.750000 0.748800 Na\n0.500000 0.250000 0.751200 Na\n0.000000 0.250000 0.251200 Na\n0.500000 0.750000 0.248800 Na\n0.753129 0.077444 0.992428 Na\n0.253129 0.922556 0.507572 Na\n0.746871 0.577444 0.507572 Na\n0.246871 0.422556 0.992428 Na\n0.246871 0.922556 0.007572 Na\n0.746871 0.077444 0.492428 Na\n0.253129 0.422556 0.492428 Na\n0.753129 0.577444 0.007572 Na\n0.000000 0.750000 0.502877 P\n0.500000 0.250000 0.997123 P\n0.000000 0.250000 0.497123 P\n0.500000 0.750000 0.002877 P\n0.691334 0.262638 0.232570 P\n0.191334 0.737362 0.267430 P\n0.808666 0.762638 0.267430 P\n0.308666 0.237362 0.232570 P\n0.308666 0.737362 0.767430 P\n0.808666 0.262638 0.732570 P\n0.191334 0.237362 0.732570 P\n0.691334 0.762638 0.767430 P\n0.603456 0.070134 0.200398 P\n0.103456 0.929866 0.299602 P\n0.896544 0.570134 0.299602 P\n0.396544 0.429866 0.200398 P\n0.396544 0.929866 0.799602 P\n0.896544 0.070134 0.700398 P\n0.103456 0.429866 0.700398 P\n0.603456 0.570134 0.799602 P\n0.583118 0.381711 0.112398 P\n0.083118 0.618289 0.387602 P\n0.916882 0.881711 0.387602 P\n0.416882 0.118289 0.112398 P\n0.416882 0.618289 0.887602 P\n0.916882 0.381711 0.612398 P\n0.083118 0.118289 0.612398 P\n0.583118 0.881711 0.887602 P\n0.586514 0.316451 0.385240 P\n0.086514 0.683549 0.114760 P\n0.913486 0.816451 0.114760 P\n0.413486 0.183549 0.385240 P\n0.413486 0.683549 0.614760 P\n0.913486 0.316451 0.885240 P\n0.086514 0.183549 0.885240 P\n0.586514 0.816451 0.614760 P\n0.023146 0.990950 0.147428 P\n0.523146 0.009050 0.352572 P\n0.476854 0.490950 0.352572 P\n0.976854 0.509050 0.147428 P\n0.976854 0.009050 0.852572 P\n0.476854 0.990950 0.647428 P\n0.523146 0.509050 0.647428 P\n0.023146 0.490950 0.852572 P\n",
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"elements": [
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],
"chemical_system": "Na-P",
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"density_atomic": 0.042109995942478336,
"volume": 1329.8505199690642,
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"formula_full": "Na12 P44",
"formula_reduced": "Na3P11",
"formula_anonymous": "A3B11",
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"energy_uncorrected": -267.45967471,
"band_gap": 1.7597000000000005,
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"updated_at": "2021-11-28T01:35:15.435000Z",
"spacegroup": 60
},
{
"id": "mp-1522651",
"created_at": "2022-09-04T14:41:16.018020Z",
"structure_string": "Sr1 Pr1 Gd1 Co1 O6\n1.0\n0.000000 -4.040292 -4.040292\n4.040292 0.000000 -4.040292\n4.040292 -4.040292 0.000000\nSr Pr Gd Co O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Co\n0.770440 0.229560 0.229560 O\n0.229560 0.770440 0.770440 O\n0.770440 0.229560 0.770440 O\n0.229560 0.770440 0.229560 O\n0.770440 0.770440 0.229560 O\n0.229560 0.229560 0.770440 O\n",
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"elements": [
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"Gd",
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"O"
],
"chemical_system": "Co-Gd-O-Pr-Sr",
"density": 6.806800621606715,
"density_atomic": 0.07581091591021112,
"volume": 131.90712551004916,
"volume_molar": 7.943632770685029,
"formula_full": "Sr1 Pr1 Gd1 Co1 O6",
"formula_reduced": "SrPrGdCoO6",
"formula_anonymous": "ABCDE6",
"energy": -84.39845250000002,
"energy_per_atom": -8.439845250000001,
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"total_magnetization": 6.0,
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"updated_at": "2021-11-28T01:35:15.916000Z",
"spacegroup": 216
}
]
}