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{
"id": "mp-1041171",
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"structure_string": "Ca6 Fe12 O24\n1.0\n3.141677 -5.441544 0.000000\n3.141677 5.441544 0.000000\n0.000000 0.000000 15.450603\nCa Fe O\n6 12 24\ndirect\n0.333333 0.666667 0.043327 Ca\n0.666667 0.333333 0.379061 Ca\n0.666667 0.333333 0.002132 Ca\n0.000000 0.000000 0.711818 Ca\n0.333333 0.666667 0.285908 Ca\n0.666667 0.333333 0.627158 Ca\n0.830579 0.661159 0.169321 Fe\n0.830579 0.169421 0.169321 Fe\n0.165903 0.331807 0.499583 Fe\n0.338841 0.169421 0.169321 Fe\n0.000000 0.000000 0.333373 Fe\n0.165903 0.834097 0.499583 Fe\n0.494824 0.989648 0.830034 Fe\n0.668193 0.834097 0.499583 Fe\n0.010352 0.505176 0.830034 Fe\n0.333333 0.666667 0.661527 Fe\n0.494824 0.505176 0.830034 Fe\n0.000000 0.000000 0.952584 Fe\n0.514877 0.485123 0.102681 O\n0.666667 0.333333 0.237857 O\n0.970246 0.485123 0.102681 O\n0.514877 0.029754 0.102681 O\n0.139160 0.278320 0.245363 O\n0.857402 0.142598 0.424614 O\n0.721680 0.860840 0.245363 O\n0.000000 0.000000 0.079611 O\n0.285196 0.142598 0.424614 O\n0.000000 0.000000 0.568274 O\n0.139160 0.860840 0.245363 O\n0.857402 0.714804 0.424614 O\n0.477237 0.954475 0.577021 O\n0.192582 0.807418 0.753197 O\n0.045525 0.522763 0.577021 O\n0.333333 0.666667 0.432318 O\n0.333333 0.666667 0.897546 O\n0.614836 0.807418 0.753197 O\n0.477237 0.522763 0.577021 O\n0.192582 0.385164 0.753197 O\n0.833018 0.666036 0.903147 O\n0.666667 0.333333 0.772630 O\n0.333964 0.166982 0.903147 O\n0.833018 0.166982 0.903147 O\n",
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{
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{
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"formula_full": "I2 Cl6",
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{
"id": "mp-1105703",
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"structure_string": "Ce4 Si10 Ir6\n1.0\n-2.948220 5.006178 5.784936\n2.948220 -5.006178 5.784936\n2.948220 5.006178 -5.784936\nCe Si Ir\n4 10 6\ndirect\n0.861826 0.631575 0.230251 Ce\n0.138175 0.368425 0.769749 Ce\n0.401324 0.131575 0.269749 Ce\n0.598676 0.868425 0.730251 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.226566 0.976566 0.750000 Si\n0.773434 0.523434 0.750000 Si\n0.773434 0.023434 0.250000 Si\n0.226566 0.476566 0.250000 Si\n0.045906 0.892788 0.153118 Si\n0.954094 0.107212 0.846882 Si\n0.739670 0.392788 0.346882 Si\n0.260330 0.607212 0.653118 Si\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.247063 0.861041 0.386021 Ir\n0.752937 0.138959 0.613979 Ir\n0.475020 0.361041 0.113979 Ir\n0.524980 0.638959 0.886021 Ir\n",
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"spacegroup": 72
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{
"id": "mp-21060",
"created_at": "2022-09-04T14:48:28.481075Z",
"structure_string": "Na4 Fe4 O8\n1.0\n5.435538 0.000000 0.000000\n0.000000 5.793549 0.000000\n0.000000 0.000000 7.262804\nNa Fe O\n4 4 8\ndirect\n0.020278 0.926789 0.621991 Na\n0.020278 0.426789 0.878009 Na\n0.520278 0.573211 0.121991 Na\n0.520278 0.073211 0.378009 Na\n0.507215 0.566935 0.626616 Fe\n0.507215 0.066935 0.873384 Fe\n0.007215 0.433065 0.373384 Fe\n0.007215 0.933065 0.126616 Fe\n0.088751 0.613018 0.160565 O\n0.158354 0.547183 0.591777 O\n0.658354 0.952817 0.091777 O\n0.588751 0.886982 0.660565 O\n0.658354 0.452817 0.408223 O\n0.588751 0.386982 0.839435 O\n0.088751 0.113018 0.339435 O\n0.158354 0.047183 0.908223 O\n",
"nsites": 16,
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"elements": [
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{
"id": "mp-1224620",
"created_at": "2022-09-04T14:48:28.469294Z",
"structure_string": "In4 Co12 C3\n1.0\n3.828392 0.000000 0.000000\n0.000000 3.828392 0.000000\n0.000000 0.000000 15.179937\nIn Co C\n4 12 3\ndirect\n0.000000 0.000000 0.877170 In\n0.000000 0.000000 0.122830 In\n0.000000 0.000000 0.374698 In\n0.000000 0.000000 0.625302 In\n0.500000 0.500000 0.880266 Co\n0.500000 0.500000 0.119734 Co\n0.500000 0.500000 0.373712 Co\n0.500000 0.500000 0.626288 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.250100 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.749900 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.250100 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.749900 Co\n0.500000 0.500000 0.243517 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.756483 C\n",
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"elements": [
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],
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"density": 8.974955305804007,
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"formula_full": "In4 Co12 C3",
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{
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"structure_string": "Ca8 B4 H4 N8\n1.0\n3.680677 0.000000 0.000000\n0.000000 9.211012 0.000000\n0.000000 0.000000 10.010335\nCa B H N\n8 4 4 8\ndirect\n0.250000 0.676608 0.524333 Ca\n0.750000 0.323392 0.475667 Ca\n0.250000 0.176608 0.975667 Ca\n0.750000 0.823392 0.024333 Ca\n0.250000 0.527329 0.155870 Ca\n0.750000 0.472671 0.844130 Ca\n0.250000 0.027329 0.344130 Ca\n0.750000 0.972671 0.655870 Ca\n0.250000 0.734452 0.823507 B\n0.750000 0.265548 0.176493 B\n0.250000 0.234452 0.676493 B\n0.750000 0.765548 0.323507 B\n0.250000 0.959034 0.102567 H\n0.750000 0.040966 0.897433 H\n0.250000 0.459034 0.397433 H\n0.750000 0.540966 0.602567 H\n0.750000 0.679061 0.216896 N\n0.250000 0.320939 0.783104 N\n0.750000 0.179061 0.283104 N\n0.250000 0.820939 0.716896 N\n0.750000 0.847567 0.435697 N\n0.250000 0.152433 0.564303 N\n0.750000 0.347567 0.064303 N\n0.250000 0.652433 0.935697 N\n",
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{
"id": "mp-765054",
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"structure_string": "Li12 Ni12 P12 O48\n1.0\n5.501318 0.000000 0.000000\n0.000000 8.108965 0.000000\n0.000000 0.000000 19.898329\nLi Ni P O\n12 12 12 48\ndirect\n0.693584 0.270825 0.975275 Li\n0.314352 0.748717 0.178768 Li\n0.713400 0.257056 0.159509 Li\n0.213400 0.757056 0.340491 Li\n0.814352 0.248717 0.321232 Li\n0.193584 0.770825 0.524725 Li\n0.693584 0.229175 0.475275 Li\n0.314352 0.751283 0.678768 Li\n0.713400 0.242944 0.659509 Li\n0.213400 0.742944 0.840491 Li\n0.814352 0.251283 0.821232 Li\n0.193584 0.729175 0.024725 Li\n0.752547 0.983273 0.062319 Ni\n0.190706 0.422760 0.089226 Ni\n0.764018 0.560841 0.240980 Ni\n0.264018 0.060841 0.259020 Ni\n0.690706 0.922760 0.410774 Ni\n0.252547 0.483273 0.437681 Ni\n0.752547 0.516727 0.562319 Ni\n0.190706 0.077240 0.589226 Ni\n0.764018 0.939159 0.740980 Ni\n0.264018 0.439159 0.759020 Ni\n0.690706 0.577240 0.910774 Ni\n0.252547 0.016727 0.937681 Ni\n0.694820 0.590983 0.070504 P\n0.264511 0.089807 0.095217 P\n0.745866 0.938361 0.234334 P\n0.245866 0.438361 0.265666 P\n0.764511 0.589807 0.404783 P\n0.194820 0.090983 0.429496 P\n0.694820 0.909017 0.570504 P\n0.264511 0.410193 0.595217 P\n0.745866 0.561639 0.734334 P\n0.245866 0.061639 0.765666 P\n0.764511 0.910193 0.904783 P\n0.194820 0.409017 0.929496 P\n0.666015 0.497992 0.003839 O\n0.350702 0.968460 0.037967 O\n0.442600 0.239377 0.096703 O\n0.015384 0.167912 0.076594 O\n0.843445 0.750944 0.059194 O\n0.435106 0.624213 0.099835 O\n0.843259 0.483007 0.121029 O\n0.262678 0.992739 0.160598 O\n0.759147 0.995543 0.161411 O\n0.116550 0.580052 0.226715 O\n0.493529 0.407711 0.231668 O\n0.091624 0.277106 0.258033 O\n0.591624 0.777106 0.241967 O\n0.993529 0.907711 0.268332 O\n0.616550 0.080052 0.273285 O\n0.259147 0.495543 0.338589 O\n0.762678 0.492739 0.339402 O\n0.343259 0.983007 0.378971 O\n0.935106 0.124213 0.400165 O\n0.343445 0.250944 0.440806 O\n0.515384 0.667912 0.423406 O\n0.942600 0.739377 0.403297 O\n0.850702 0.468460 0.462033 O\n0.166015 0.997992 0.496161 O\n0.666015 0.002008 0.503839 O\n0.350702 0.531540 0.537967 O\n0.442600 0.260623 0.596703 O\n0.015384 0.332088 0.576594 O\n0.843445 0.749056 0.559194 O\n0.435106 0.875787 0.599835 O\n0.843259 0.016993 0.621029 O\n0.262678 0.507261 0.660598 O\n0.759147 0.504457 0.661411 O\n0.116550 0.919948 0.726715 O\n0.493529 0.092289 0.731668 O\n0.091624 0.222894 0.758033 O\n0.591624 0.722894 0.741967 O\n0.993529 0.592289 0.768332 O\n0.616550 0.419948 0.773285 O\n0.259147 0.004457 0.838589 O\n0.762678 0.007261 0.839402 O\n0.343259 0.516993 0.878971 O\n0.935106 0.375787 0.900165 O\n0.343445 0.249056 0.940806 O\n0.515384 0.832088 0.923406 O\n0.942600 0.760623 0.903297 O\n0.850702 0.031540 0.962033 O\n0.166015 0.502008 0.996161 O\n",
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"elements": [
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{
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"structure_string": "Mn6 Mo6 P7\n1.0\n4.692320 -8.127337 0.000000\n4.692320 8.127337 0.000000\n0.000000 0.000000 3.309572\nMn Mo P\n6 6 7\ndirect\n0.808666 0.794972 0.500000 Mn\n0.986306 0.191334 0.500000 Mn\n0.205028 0.013694 0.500000 Mn\n0.741332 0.982909 0.000000 Mn\n0.241577 0.258668 0.000000 Mn\n0.017091 0.758423 0.000000 Mn\n0.490687 0.622416 0.000000 Mo\n0.131729 0.509313 0.000000 Mo\n0.377584 0.868271 0.000000 Mo\n0.858068 0.492619 0.500000 Mo\n0.634551 0.141932 0.500000 Mo\n0.507381 0.365449 0.500000 Mo\n0.720178 0.570123 0.000000 P\n0.849945 0.279822 0.000000 P\n0.429877 0.150055 0.000000 P\n0.560910 0.841031 0.500000 P\n0.280121 0.439090 0.500000 P\n0.158969 0.719879 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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{
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"structure_string": "Mn12 O7 F17\n1.0\n4.791361 0.000000 0.000000\n0.420761 5.797018 0.000000\n0.026092 0.147797 15.867716\nMn O F\n12 7 17\ndirect\n0.005436 0.851315 0.416978 Mn\n0.974250 0.163004 0.237220 Mn\n0.985967 0.847370 0.076234 Mn\n0.980568 0.850138 0.753269 Mn\n0.961494 0.165469 0.579886 Mn\n0.992292 0.149255 0.912798 Mn\n0.505163 0.643735 0.587197 Mn\n0.515020 0.689183 0.930364 Mn\n0.479440 0.666099 0.258475 Mn\n0.500638 0.350767 0.082757 Mn\n0.494735 0.345014 0.418168 Mn\n0.517042 0.331238 0.751205 Mn\n0.805405 0.896088 0.968887 O\n0.762494 0.111026 0.127071 O\n0.772912 0.117251 0.469579 O\n0.781132 0.114259 0.805767 O\n0.708362 0.374977 0.643491 O\n0.284400 0.620112 0.033232 O\n0.275804 0.615466 0.369357 O\n0.778924 0.884658 0.306064 F\n0.760748 0.875041 0.642708 F\n0.736514 0.603300 0.149776 F\n0.727021 0.382157 0.312617 F\n0.746127 0.615097 0.476236 F\n0.727971 0.614492 0.814367 F\n0.743883 0.393734 0.979091 F\n0.285297 0.377894 0.193281 F\n0.269813 0.386228 0.525461 F\n0.274990 0.366013 0.857423 F\n0.256823 0.608816 0.700929 F\n0.212616 0.876165 0.183916 F\n0.225908 0.888182 0.531332 F\n0.237257 0.107648 0.353222 F\n0.250027 0.127562 0.015508 F\n0.249874 0.879017 0.851226 F\n0.213652 0.112227 0.684903 F\n",
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"formula_full": "Mn12 O7 F17",
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{
"id": "mp-1173146",
"created_at": "2022-09-04T14:48:28.451092Z",
"structure_string": "Ta4 Sn1 O12\n1.0\n4.739430 -0.020508 -1.714913\n-0.156003 5.544748 -0.462694\n0.866304 -0.412658 9.151791\nTa Sn O\n4 1 12\ndirect\n0.061261 0.358801 0.649176 Ta\n0.423987 0.141199 0.347241 Ta\n0.558483 0.859482 0.655923 Ta\n0.918223 0.645682 0.347538 Ta\n0.960531 0.242558 0.001139 Sn\n0.021402 0.440042 0.850525 O\n0.141423 0.333063 0.431944 O\n0.203798 0.058052 0.143587 O\n0.270856 0.089094 0.692178 O\n0.282562 0.833595 0.433231 O\n0.384882 0.592059 0.698450 O\n0.596342 0.412605 0.309375 O\n0.700414 0.165704 0.566727 O\n0.706268 0.912359 0.299445 O\n0.760818 0.969730 0.858968 O\n0.842581 0.668864 0.567249 O\n0.936667 0.527111 0.147307 O\n",
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"elements": [
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],
"chemical_system": "O-Sn-Ta",
"density": 6.935061308725657,
"density_atomic": 0.06863126727575877,
"volume": 247.70051136742688,
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"formula_full": "Ta4 Sn1 O12",
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]
}